Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_chlorobenzene.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-55574.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= 55576. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 13-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m06l/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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 = 0.00861 SCF Done: E(RM06L) = -1795.28659756 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58537 -24.54778 -24.53900 -18.99429 -14.29247 Alpha occ. eigenvalues -- -14.23068 -14.20122 -14.19529 -14.19462 -10.16564 Alpha occ. eigenvalues -- -10.16248 -10.15350 -10.13891 -10.13869 -10.12401 Alpha occ. eigenvalues -- -10.12076 -10.11545 -10.11263 -10.11042 -10.10510 Alpha occ. eigenvalues -- -10.09944 -10.09793 -10.09255 -10.09142 -10.08688 Alpha occ. eigenvalues -- -10.08585 -10.08493 -10.08381 -10.08089 -10.07838 Alpha occ. eigenvalues -- -10.06001 -7.93936 -5.85074 -5.84672 -5.84281 Alpha occ. eigenvalues -- -1.21809 -1.21428 -1.05802 -1.01520 -0.94323 Alpha occ. eigenvalues -- -0.88685 -0.87075 -0.84663 -0.84333 -0.82218 Alpha occ. eigenvalues -- -0.79538 -0.77731 -0.76781 -0.74182 -0.73402 Alpha occ. eigenvalues -- -0.73359 -0.71297 -0.69748 -0.64235 -0.62793 Alpha occ. eigenvalues -- -0.60766 -0.60469 -0.60108 -0.59415 -0.57698 Alpha occ. eigenvalues -- -0.56735 -0.55636 -0.53169 -0.52625 -0.51276 Alpha occ. eigenvalues -- -0.51071 -0.50569 -0.48627 -0.48364 -0.46662 Alpha occ. eigenvalues -- -0.46386 -0.44951 -0.44391 -0.43987 -0.43299 Alpha occ. eigenvalues -- -0.42748 -0.42397 -0.41897 -0.41259 -0.40975 Alpha occ. eigenvalues -- -0.40469 -0.40244 -0.40020 -0.39667 -0.39135 Alpha occ. eigenvalues -- -0.38185 -0.37586 -0.37263 -0.36204 -0.35728 Alpha occ. eigenvalues -- -0.34698 -0.34361 -0.33981 -0.33503 -0.33216 Alpha occ. eigenvalues -- -0.33100 -0.32860 -0.32706 -0.32584 -0.31901 Alpha occ. eigenvalues -- -0.30588 -0.30016 -0.28238 -0.28000 -0.26404 Alpha occ. eigenvalues -- -0.26201 -0.26114 -0.25463 -0.25224 -0.24713 Alpha occ. eigenvalues -- -0.24369 -0.23001 -0.21279 Alpha virt. eigenvalues -- -0.08885 -0.05826 -0.04317 -0.04179 -0.03536 Alpha virt. eigenvalues -- -0.03149 -0.01292 0.00365 0.00598 0.01052 Alpha virt. eigenvalues -- 0.05742 0.06593 0.07651 0.07973 0.08922 Alpha virt. eigenvalues -- 0.10173 0.10712 0.10762 0.11354 0.11688 Alpha virt. eigenvalues -- 0.12510 0.12674 0.13370 0.13684 0.14514 Alpha virt. eigenvalues -- 0.14789 0.15033 0.15259 0.15531 0.16445 Alpha virt. eigenvalues -- 0.16929 0.17291 0.17994 0.18643 0.19207 Alpha virt. eigenvalues -- 0.19652 0.19885 0.20129 0.21022 0.21966 Alpha virt. eigenvalues -- 0.22785 0.23153 0.23829 0.24776 0.25256 Alpha virt. eigenvalues -- 0.27232 0.28405 0.28720 0.29360 0.30532 Alpha virt. eigenvalues -- 0.31526 0.31848 0.32332 0.33740 0.34792 Alpha virt. eigenvalues -- 0.36233 0.37051 0.37552 0.38305 0.39145 Alpha virt. eigenvalues -- 0.40537 0.41712 0.42829 0.43872 0.46593 Alpha virt. eigenvalues -- 0.47341 0.48556 0.49176 0.49707 0.50238 Alpha virt. eigenvalues -- 0.50475 0.50872 0.51106 0.52003 0.52620 Alpha virt. eigenvalues -- 0.52848 0.53452 0.54149 0.54374 0.55021 Alpha virt. eigenvalues -- 0.55283 0.55967 0.56480 0.57007 0.57169 Alpha virt. eigenvalues -- 0.57233 0.57639 0.57881 0.58404 0.59017 Alpha virt. eigenvalues -- 0.59397 0.59807 0.60571 0.60663 0.61641 Alpha virt. eigenvalues -- 0.62190 0.62888 0.63327 0.63839 0.64217 Alpha virt. eigenvalues -- 0.64323 0.64627 0.64851 0.65413 0.66245 Alpha virt. eigenvalues -- 0.67272 0.68551 0.69750 0.70234 0.71498 Alpha virt. eigenvalues -- 0.71567 0.71733 0.72822 0.73171 0.73444 Alpha virt. eigenvalues -- 0.74909 0.75552 0.76315 0.76661 0.76903 Alpha virt. eigenvalues -- 0.76999 0.77330 0.78570 0.78976 0.79361 Alpha virt. eigenvalues -- 0.80230 0.80454 0.80606 0.80960 0.81239 Alpha virt. eigenvalues -- 0.82103 0.82189 0.83169 0.83814 0.84422 Alpha virt. eigenvalues -- 0.84676 0.85278 0.85784 0.86057 0.86505 Alpha virt. eigenvalues -- 0.86734 0.87609 0.87904 0.88270 0.89036 Alpha virt. eigenvalues -- 0.90160 0.91761 0.91931 0.93018 0.93443 Alpha virt. eigenvalues -- 0.93853 0.95410 0.95663 0.95794 0.97492 Alpha virt. eigenvalues -- 0.98032 0.99216 0.99860 1.00659 1.01386 Alpha virt. eigenvalues -- 1.02554 1.03049 1.04703 1.06143 1.08259 Alpha virt. eigenvalues -- 1.08663 1.10459 1.10789 1.11889 1.12762 Alpha virt. eigenvalues -- 1.14028 1.14600 1.15635 1.16203 1.16958 Alpha virt. eigenvalues -- 1.17471 1.18340 1.19299 1.19961 1.20663 Alpha virt. eigenvalues -- 1.21275 1.22192 1.22946 1.23644 1.25156 Alpha virt. eigenvalues -- 1.26255 1.26921 1.28229 1.28776 1.30194 Alpha virt. eigenvalues -- 1.30522 1.30829 1.31419 1.32616 1.33154 Alpha virt. eigenvalues -- 1.33438 1.33885 1.34449 1.35379 1.35941 Alpha virt. eigenvalues -- 1.36303 1.36688 1.37308 1.38433 1.39673 Alpha virt. eigenvalues -- 1.40720 1.41226 1.41768 1.42900 1.44352 Alpha virt. eigenvalues -- 1.44778 1.45875 1.47454 1.48110 1.48475 Alpha virt. eigenvalues -- 1.49917 1.51164 1.52082 1.52902 1.54204 Alpha virt. eigenvalues -- 1.57174 1.58064 1.59137 1.60398 1.61647 Alpha virt. eigenvalues -- 1.62950 1.63841 1.64964 1.67692 1.69176 Alpha virt. eigenvalues -- 1.70684 1.71901 1.72944 1.73348 1.74257 Alpha virt. eigenvalues -- 1.74677 1.75172 1.75614 1.76999 1.78198 Alpha virt. eigenvalues -- 1.78536 1.78778 1.79033 1.79876 1.80836 Alpha virt. eigenvalues -- 1.80995 1.81268 1.82997 1.84004 1.84369 Alpha virt. eigenvalues -- 1.85485 1.85903 1.86371 1.87497 1.88475 Alpha virt. eigenvalues -- 1.89593 1.90118 1.90646 1.91287 1.91887 Alpha virt. eigenvalues -- 1.91923 1.92198 1.92727 1.93185 1.94829 Alpha virt. eigenvalues -- 1.95108 1.96471 1.96872 1.97052 1.97815 Alpha virt. eigenvalues -- 1.98867 1.99855 2.01371 2.02386 2.03425 Alpha virt. eigenvalues -- 2.04152 2.04304 2.04974 2.05220 2.06538 Alpha virt. eigenvalues -- 2.08040 2.08056 2.08888 2.09389 2.10340 Alpha virt. eigenvalues -- 2.10989 2.11412 2.13314 2.13821 2.14590 Alpha virt. eigenvalues -- 2.17789 2.18732 2.20535 2.21307 2.22465 Alpha virt. eigenvalues -- 2.23752 2.24086 2.24661 2.25711 2.26256 Alpha virt. eigenvalues -- 2.26825 2.27164 2.27893 2.28959 2.30320 Alpha virt. eigenvalues -- 2.30453 2.31042 2.31725 2.32819 2.33075 Alpha virt. eigenvalues -- 2.35138 2.35733 2.36498 2.37776 2.38398 Alpha virt. eigenvalues -- 2.39672 2.40288 2.41277 2.41671 2.42368 Alpha virt. eigenvalues -- 2.43072 2.45407 2.46611 2.47176 2.48192 Alpha virt. eigenvalues -- 2.48919 2.49289 2.49450 2.50439 2.51301 Alpha virt. eigenvalues -- 2.52262 2.53779 2.55140 2.55811 2.57257 Alpha virt. eigenvalues -- 2.57898 2.58146 2.59499 2.60021 2.60221 Alpha virt. eigenvalues -- 2.61031 2.61749 2.62076 2.62542 2.63090 Alpha virt. eigenvalues -- 2.63740 2.66010 2.66477 2.67563 2.68122 Alpha virt. eigenvalues -- 2.69902 2.71004 2.71151 2.71986 2.72695 Alpha virt. eigenvalues -- 2.74575 2.75906 2.77843 2.78492 2.78921 Alpha virt. eigenvalues -- 2.80931 2.81904 2.82157 2.83076 2.85270 Alpha virt. eigenvalues -- 2.85861 2.86341 2.87301 2.89854 2.92871 Alpha virt. eigenvalues -- 2.93195 2.95286 2.96067 2.97164 2.98206 Alpha virt. eigenvalues -- 3.00879 3.01978 3.05632 3.08631 3.09634 Alpha virt. eigenvalues -- 3.10823 3.11540 3.13258 3.15099 3.17030 Alpha virt. eigenvalues -- 3.17641 3.22874 3.23406 3.25082 3.25421 Alpha virt. eigenvalues -- 3.30913 3.31159 3.32328 3.35706 3.36927 Alpha virt. eigenvalues -- 3.40949 3.42166 3.44173 3.46791 3.47648 Alpha virt. eigenvalues -- 3.50660 3.51128 3.51705 3.52800 3.54951 Alpha virt. eigenvalues -- 3.57623 3.59038 3.62546 3.80683 3.86373 Alpha virt. eigenvalues -- 3.89729 4.03408 4.11502 4.14358 4.16208 Alpha virt. eigenvalues -- 4.17032 4.17623 4.21953 4.22999 4.23233 Alpha virt. eigenvalues -- 4.25048 4.27146 4.31271 4.36424 4.41066 Alpha virt. eigenvalues -- 4.43749 4.44953 4.49742 4.51298 4.52238 Alpha virt. eigenvalues -- 4.52741 4.57102 4.60728 4.68683 4.72850 Alpha virt. eigenvalues -- 4.73014 4.85065 4.95558 5.00409 5.36076 Alpha virt. eigenvalues -- 5.74501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.399856 -0.000058 -0.000000 0.000057 0.000082 -0.080223 2 F -0.000058 9.164021 -0.000001 0.000015 -0.001310 -0.000000 3 F -0.000000 -0.000001 9.133533 0.000000 -0.000000 -0.000000 4 O 0.000057 0.000015 0.000000 8.271774 -0.003631 0.002374 5 N 0.000082 -0.001310 -0.000000 -0.003631 6.769815 0.000006 6 N -0.080223 -0.000000 -0.000000 0.002374 0.000006 6.922772 7 N -0.000003 -0.000005 0.000000 -0.011828 0.253094 0.000002 8 N 0.000000 0.000018 -0.000000 -0.000011 -0.082020 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002976 -0.000605 0.000000 0.210012 -0.040797 -0.002726 11 C -0.064914 -0.004498 -0.000000 -0.065638 0.003462 -0.062480 12 C 0.002615 -0.000031 -0.000000 -0.044889 0.230727 -0.002133 13 C -0.000267 -0.053025 0.000066 -0.052912 -0.011590 -0.000007 14 C 0.004068 0.000079 -0.000000 -0.002428 -0.000082 -0.004779 15 C 0.269561 -0.000036 0.000000 -0.000541 0.000420 0.436522 16 C -0.000035 0.240518 0.002950 0.002607 0.000712 -0.000001 17 C 0.000003 0.003025 0.003024 -0.006055 0.000492 0.000002 18 C -0.089194 -0.000000 -0.000000 0.000247 -0.000004 0.421992 19 C -0.000001 -0.034736 -0.032399 -0.000064 -0.000008 0.000000 20 C -0.000000 -0.000027 -0.036847 0.000840 0.000005 0.000000 21 C 0.000001 0.000535 0.000000 -0.000171 0.372126 -0.000000 22 C 0.310489 0.000000 0.000000 -0.000010 -0.000002 -0.114667 23 C -0.000000 0.002387 0.258264 -0.000011 0.000022 0.000000 24 C 0.002502 0.000000 -0.000000 0.000009 -0.000000 -0.062728 25 C 0.000000 -0.000001 0.000000 0.000228 -0.114012 -0.000000 26 C 0.000243 0.000000 0.000000 0.000000 0.000000 0.004417 27 C 0.000113 -0.000000 0.000000 -0.000032 0.000000 -0.008189 28 C 0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000121 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 -0.003857 0.010140 0.000000 0.003129 -0.000027 0.003322 33 H -0.003690 0.000192 0.000000 -0.000483 -0.035691 0.000933 34 H -0.000102 0.008130 0.000000 0.003555 -0.032424 0.000137 35 H 0.000167 -0.000002 -0.000000 0.006084 -0.000002 0.005868 36 H -0.000145 0.000008 0.000000 -0.000326 -0.000001 0.000234 37 H 0.000499 0.000000 0.000000 0.000175 0.000001 0.000045 38 H 0.000008 0.000002 0.000000 0.284297 -0.006373 -0.000027 39 H 0.000000 -0.000022 -0.000023 0.018035 0.000034 -0.000000 40 H 0.000000 -0.000692 -0.001442 0.000000 -0.000000 0.000000 41 H 0.000000 0.000001 -0.000840 0.000004 -0.000001 0.000000 42 H 0.000000 0.001641 -0.000000 0.000001 -0.042509 0.000000 43 H -0.030185 0.000000 -0.000000 -0.000000 0.000000 0.003670 44 H -0.000000 -0.000000 0.000000 0.000003 0.004639 0.000000 45 H -0.000029 0.000000 0.000000 0.000000 -0.000000 -0.000013 46 H 0.000090 -0.000000 -0.000000 0.000135 -0.000000 0.014866 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 -0.002976 -0.064914 0.002615 2 F -0.000005 0.000018 0.000000 -0.000605 -0.004498 -0.000031 3 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.011828 -0.000011 -0.000000 0.210012 -0.065638 -0.044889 5 N 0.253094 -0.082020 0.000000 -0.040797 0.003462 0.230727 6 N 0.000002 0.000000 -0.000000 -0.002726 -0.062480 -0.002133 7 N 6.873865 -0.064557 -0.000000 -0.000710 0.000044 -0.053929 8 N -0.064557 6.771427 0.000000 -0.000117 0.000000 0.005429 9 N -0.000000 0.000000 6.735223 -0.000000 0.000000 0.000000 10 C -0.000710 -0.000117 -0.000000 4.895624 0.345262 0.327870 11 C 0.000044 0.000000 0.000000 0.345262 5.113945 -0.051685 12 C -0.053929 0.005429 0.000000 0.327870 -0.051685 5.043353 13 C -0.000708 -0.000615 0.000000 0.297441 -0.065374 -0.069516 14 C -0.000001 -0.000000 -0.000000 -0.047097 0.345242 0.004990 15 C -0.000016 -0.000000 0.000000 -0.042555 0.333687 -0.005752 16 C 0.000035 -0.000215 0.000000 -0.049125 0.000301 -0.004098 17 C 0.000453 -0.000112 -0.000000 -0.042819 -0.002971 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-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 -0.000001 -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 -0.000094 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.465738 -0.000000 0.000441 -0.000007 0.000001 0.000000 44 H -0.000000 0.489857 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000441 -0.000000 0.541553 -0.000149 -0.003857 0.000017 46 H -0.000007 -0.000000 -0.000149 0.512642 0.000016 -0.003610 47 H 0.000001 -0.000000 -0.003857 0.000016 0.507204 -0.000144 48 H 0.000000 0.000000 0.000017 -0.003610 -0.000144 0.507961 Mulliken charges: 1 1 S 0.285306 2 F -0.335663 3 F -0.326284 4 O -0.614552 5 N -0.265153 6 N -0.479737 7 N -0.337269 8 N -0.511435 9 N -0.523634 10 C 0.294723 11 C -0.121398 12 C -0.108252 13 C -0.021276 14 C -0.377925 15 C 0.061173 16 C 0.382305 17 C -0.153589 18 C 0.291665 19 C -0.284279 20 C -0.218538 21 C 0.252161 22 C -0.407771 23 C 0.425564 24 C 0.066354 25 C 0.207331 26 C -0.162811 27 C -0.153378 28 C -0.138443 29 C -0.133147 30 C 0.059526 31 C 0.269118 32 H 0.139642 33 H 0.180704 34 H 0.165645 35 H 0.158785 36 H 0.131576 37 H 0.141866 38 H 0.359568 39 H 0.163673 40 H 0.194570 41 H 0.176561 42 H 0.201128 43 H 0.202517 44 H 0.179972 45 H 0.151789 46 H 0.171162 47 H 0.180400 48 H 0.179752 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.285306 2 F -0.335663 3 F -0.326284 4 O -0.254983 5 N -0.265153 6 N -0.479737 7 N -0.337269 8 N -0.511435 9 N -0.523634 10 C 0.294723 11 C 0.018244 12 C 0.238097 13 C -0.021276 14 C 0.054301 15 C 0.061173 16 C 0.382305 17 C 0.010083 18 C 0.291665 19 C -0.089709 20 C -0.041977 21 C 0.453289 22 C -0.205254 23 C 0.425564 24 C 0.066354 25 C 0.387303 26 C -0.011022 27 C 0.017784 28 C 0.041957 29 C 0.046605 30 C 0.059526 31 C 0.269118 Electronic spatial extent (au): = 17464.7895 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2194 Y= -2.8523 Z= 4.8471 Tot= 7.6728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -254.8600 YY= -188.4605 ZZ= -167.1303 XY= -1.1707 XZ= 26.8118 YZ= -4.7845 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3764 YY= 15.0231 ZZ= 36.3533 XY= -1.1707 XZ= 26.8118 YZ= -4.7845 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -645.3022 YYY= 22.9526 ZZZ= -40.1681 XYY= 9.8226 XXY= -114.6048 XXZ= 221.7373 XZZ= -27.7507 YZZ= 14.5936 YYZ= -38.1103 XYZ= 28.9908 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26396.7505 YYYY= -2589.1771 ZZZZ= -1997.8434 XXXY= -194.4894 XXXZ= 1843.9374 YYYX= 494.5415 YYYZ= -13.2057 ZZZX= 99.0316 ZZZY= 77.3771 XXYY= -3818.9933 XXZZ= -3490.1897 YYZZ= -787.2270 XXYZ= 35.4658 YYXZ= 70.6319 ZZXY= 40.6262 N-N= 3.104925864908D+03 E-N=-1.041218577506D+04 KE= 1.783702864960D+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 0.000992668 0.000335498 -0.001092809 2 9 -0.000239783 0.000058078 -0.001207707 3 9 -0.001938843 -0.000223359 -0.000539185 4 8 0.001017991 0.001146246 -0.001282265 5 7 -0.001609661 0.000507939 0.000630860 6 7 0.000577408 0.000345107 -0.001636396 7 7 -0.000919552 0.001019824 0.000410752 8 7 -0.000365796 0.000875105 -0.000772257 9 7 0.000979765 0.000254517 -0.000457842 10 6 -0.001066144 -0.000774466 0.001603733 11 6 -0.000414040 -0.000086568 0.000505116 12 6 0.000293544 -0.000990825 0.000754603 13 6 0.000216842 0.000134020 -0.000391400 14 6 -0.000194590 -0.000068238 0.000335554 15 6 -0.001396763 -0.000447422 0.001873198 16 6 0.000266043 -0.000295575 0.001422374 17 6 0.000459858 -0.000000683 0.000172117 18 6 0.000260518 0.000002402 0.000685566 19 6 -0.000664930 -0.000036149 -0.000010807 20 6 -0.000804738 0.000088889 -0.000708494 21 6 0.001656894 -0.003392113 0.002088071 22 6 -0.000000744 -0.000206250 0.000162386 23 6 0.002917410 0.000261177 0.000927248 24 6 -0.000506685 -0.000076068 0.000170467 25 6 0.000965973 0.001364608 -0.002411108 26 6 0.000393667 -0.000160516 0.001110221 27 6 0.000378716 0.000115954 -0.000137957 28 6 0.000987615 0.000045132 0.000792941 29 6 -0.000138120 0.000286282 -0.001850064 30 6 -0.000071844 -0.000025140 0.000083577 31 6 -0.001986365 -0.000493384 0.000793800 32 1 0.000341561 0.000007558 -0.000454087 33 1 -0.000324430 0.000262080 0.000299951 34 1 0.000212152 0.000273154 -0.000314598 35 1 -0.000035271 -0.000298722 -0.000318116 36 1 0.000109397 -0.000039178 -0.000025660 37 1 -0.000123109 0.000078254 0.000016078 38 1 -0.000459245 -0.000189947 -0.000412895 39 1 -0.000483728 0.000129887 -0.000269827 40 1 0.000111329 -0.000028747 0.000141458 41 1 0.000251053 0.000045765 -0.000138370 42 1 0.000267404 0.000091428 -0.000072569 43 1 -0.000109846 -0.000025293 0.000143473 44 1 0.000066655 0.000044413 -0.000175856 45 1 0.000237199 0.000145043 -0.000383895 46 1 0.000634483 0.000134547 -0.000407918 47 1 -0.000383079 -0.000122269 0.000301337 48 1 -0.000358839 -0.000071995 0.000047203 ------------------------------------------------------------------- Cartesian Forces: Max 0.003392113 RMS 0.000798702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002832866 RMS 0.000495943 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=-3.54839057D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05811112 RMS(Int)= 0.00075762 Iteration 2 RMS(Cart)= 0.00145089 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32492 -0.00075 0.00000 -0.00247 -0.00247 3.32245 R2 3.23696 -0.00082 0.00000 -0.00274 -0.00274 3.23422 R3 2.56933 -0.00122 0.00000 -0.00230 -0.00230 2.56703 R4 2.53326 0.00202 0.00000 0.00354 0.00354 2.53681 R5 2.66157 0.00196 0.00000 0.00443 0.00443 2.66600 R6 1.84062 -0.00005 0.00000 -0.00010 -0.00010 1.84051 R7 2.57044 0.00135 0.00000 0.00226 0.00226 2.57270 R8 2.73482 0.00044 0.00000 0.00113 0.00113 2.73594 R9 2.54752 -0.00171 0.00000 -0.00319 -0.00320 2.54432 R10 2.45366 0.00192 0.00000 0.00301 0.00301 2.45667 R11 2.60112 0.00129 0.00000 0.00274 0.00274 2.60386 R12 2.51063 -0.00076 0.00000 -0.00130 -0.00130 2.50933 R13 2.49812 0.00283 0.00000 0.00479 0.00478 2.50290 R14 2.55908 0.00121 0.00000 0.00247 0.00247 2.56155 R15 2.20861 0.00111 0.00000 0.00091 0.00091 2.20952 R16 2.94636 0.00046 0.00000 0.00172 0.00172 2.94809 R17 2.92101 0.00038 0.00000 0.00134 0.00134 2.92236 R18 2.89062 0.00003 0.00000 0.00011 0.00011 2.89073 R19 2.88133 0.00016 0.00000 0.00055 0.00055 2.88187 R20 2.83537 0.00052 0.00000 0.00162 0.00162 2.83699 R21 2.07301 -0.00052 0.00000 -0.00151 -0.00151 2.07149 R22 2.06789 -0.00021 0.00000 -0.00062 -0.00062 2.06726 R23 2.06222 -0.00045 0.00000 -0.00129 -0.00129 2.06093 R24 2.63472 0.00024 0.00000 0.00052 0.00052 2.63524 R25 2.63883 0.00046 0.00000 0.00102 0.00102 2.63985 R26 2.06107 0.00007 0.00000 0.00020 0.00020 2.06127 R27 2.06581 -0.00008 0.00000 -0.00024 -0.00024 2.06557 R28 2.06417 -0.00011 0.00000 -0.00032 -0.00032 2.06385 R29 2.61679 0.00005 0.00000 0.00008 0.00008 2.61687 R30 2.62763 0.00014 0.00000 0.00032 0.00032 2.62796 R31 2.05035 -0.00010 0.00000 -0.00029 -0.00029 2.05006 R32 2.60143 -0.00014 0.00000 -0.00038 -0.00039 2.60104 R33 2.76647 0.00013 0.00000 0.00037 0.00037 2.76684 R34 2.62262 -0.00002 0.00000 -0.00007 -0.00007 2.62255 R35 2.04614 0.00004 0.00000 0.00010 0.00010 2.04625 R36 2.62102 0.00007 0.00000 0.00013 0.00013 2.62115 R37 2.04798 0.00005 0.00000 0.00015 0.00015 2.04813 R38 2.04432 -0.00020 0.00000 -0.00055 -0.00055 2.04377 R39 2.04242 0.00004 0.00000 0.00012 0.00012 2.04254 R40 2.65166 0.00084 0.00000 0.00185 0.00185 2.65351 R41 2.65154 0.00109 0.00000 0.00242 0.00242 2.65396 R42 2.04258 0.00015 0.00000 0.00041 0.00041 2.04299 R43 2.61468 -0.00033 0.00000 -0.00066 -0.00066 2.61401 R44 2.05293 -0.00042 0.00000 -0.00118 -0.00118 2.05175 R45 2.61685 -0.00044 0.00000 -0.00092 -0.00092 2.61593 R46 2.05003 -0.00030 0.00000 -0.00085 -0.00085 2.04918 R47 2.65306 0.00080 0.00000 0.00179 0.00179 2.65485 R48 2.05059 -0.00015 0.00000 -0.00042 -0.00042 2.05017 R49 2.65105 0.00054 0.00000 0.00120 0.00120 2.65225 R50 2.05085 -0.00008 0.00000 -0.00024 -0.00024 2.05061 R51 2.69286 -0.00108 0.00000 -0.00259 -0.00259 2.69027 A1 1.55446 0.00085 0.00000 0.00250 0.00250 1.55697 A2 1.86644 0.00008 0.00000 0.00049 0.00049 1.86693 A3 2.08936 0.00008 0.00000 0.00086 0.00086 2.09022 A4 1.91009 0.00042 0.00000 0.00137 0.00136 1.91145 A5 2.27120 -0.00048 0.00000 -0.00139 -0.00139 2.26981 A6 1.95438 -0.00065 0.00000 -0.00151 -0.00150 1.95287 A7 1.77775 0.00127 0.00000 0.00433 0.00433 1.78208 A8 1.78303 0.00102 0.00000 0.00573 0.00573 1.78876 A9 1.86407 0.00044 0.00000 0.00440 0.00440 1.86847 A10 1.89874 0.00010 0.00000 0.00148 0.00148 1.90022 A11 1.93457 -0.00040 0.00000 -0.00351 -0.00351 1.93106 A12 1.92265 -0.00033 0.00000 -0.00126 -0.00126 1.92138 A13 1.91144 -0.00003 0.00000 -0.00091 -0.00091 1.91053 A14 1.93125 0.00022 0.00000 -0.00006 -0.00006 1.93119 A15 1.93435 0.00024 0.00000 0.00303 0.00302 1.93737 A16 1.95511 0.00011 0.00000 0.00346 0.00344 1.95855 A17 1.85004 -0.00008 0.00000 -0.00185 -0.00184 1.84819 A18 1.92763 -0.00001 0.00000 0.00205 0.00204 1.92966 A19 1.91384 -0.00030 0.00000 -0.00595 -0.00595 1.90789 A20 1.88025 0.00001 0.00000 -0.00131 -0.00131 1.87895 A21 1.93493 -0.00013 0.00000 -0.00045 -0.00045 1.93448 A22 1.90249 -0.00032 0.00000 -0.00344 -0.00344 1.89905 A23 1.87705 0.00012 0.00000 0.00052 0.00052 1.87757 A24 1.89147 0.00045 0.00000 0.00379 0.00379 1.89525 A25 1.95675 0.00001 0.00000 0.00067 0.00066 1.95742 A26 1.90036 -0.00015 0.00000 -0.00130 -0.00130 1.89906 A27 2.14449 -0.00043 0.00000 -0.00175 -0.00175 2.14274 A28 2.10963 0.00037 0.00000 0.00142 0.00142 2.11106 A29 2.02905 0.00005 0.00000 0.00033 0.00033 2.02938 A30 1.91858 0.00065 0.00000 0.00469 0.00469 1.92327 A31 1.93313 0.00001 0.00000 -0.00024 -0.00024 1.93289 A32 1.92900 -0.00018 0.00000 -0.00146 -0.00146 1.92755 A33 1.89695 -0.00028 0.00000 -0.00113 -0.00113 1.89582 A34 1.89319 -0.00018 0.00000 -0.00054 -0.00054 1.89266 A35 1.89210 -0.00004 0.00000 -0.00141 -0.00142 1.89068 A36 1.98677 -0.00037 0.00000 -0.00095 -0.00096 1.98582 A37 2.11238 -0.00008 0.00000 -0.00054 -0.00055 2.11183 A38 2.18395 0.00045 0.00000 0.00159 0.00157 2.18553 A39 2.07782 -0.00010 0.00000 -0.00041 -0.00041 2.07740 A40 2.04442 0.00012 0.00000 0.00047 0.00046 2.04489 A41 2.16089 -0.00001 0.00000 -0.00002 -0.00002 2.16086 A42 2.13331 0.00000 0.00000 0.00018 0.00017 2.13348 A43 2.05037 0.00055 0.00000 0.00335 0.00335 2.05371 A44 2.09949 -0.00055 0.00000 -0.00350 -0.00350 2.09599 A45 1.99978 0.00020 0.00000 0.00085 0.00085 2.00064 A46 2.07754 0.00100 0.00000 0.00397 0.00397 2.08152 A47 2.20586 -0.00120 0.00000 -0.00482 -0.00483 2.20103 A48 2.04720 -0.00025 0.00000 -0.00118 -0.00118 2.04602 A49 2.11374 -0.00006 0.00000 -0.00056 -0.00056 2.11318 A50 2.12225 0.00031 0.00000 0.00174 0.00174 2.12399 A51 2.06881 -0.00038 0.00000 -0.00164 -0.00164 2.06717 A52 2.12407 -0.00010 0.00000 -0.00097 -0.00097 2.12310 A53 2.09030 0.00048 0.00000 0.00261 0.00261 2.09292 A54 1.93424 -0.00108 0.00000 -0.00447 -0.00448 1.92976 A55 2.13482 0.00039 0.00000 0.00130 0.00130 2.13613 A56 2.21410 0.00069 0.00000 0.00317 0.00317 2.21727 A57 1.92935 -0.00002 0.00000 -0.00089 -0.00089 1.92846 A58 2.10619 -0.00017 0.00000 -0.00067 -0.00067 2.10552 A59 2.24762 0.00019 0.00000 0.00156 0.00157 2.24918 A60 2.06979 -0.00020 0.00000 -0.00080 -0.00080 2.06899 A61 2.08630 -0.00039 0.00000 -0.00154 -0.00154 2.08475 A62 2.12710 0.00059 0.00000 0.00234 0.00234 2.12944 A63 2.12517 -0.00100 0.00000 -0.00405 -0.00405 2.12112 A64 2.08778 0.00091 0.00000 0.00359 0.00359 2.09137 A65 2.07024 0.00010 0.00000 0.00046 0.00046 2.07070 A66 2.01936 -0.00163 0.00000 -0.00683 -0.00683 2.01254 A67 2.11424 0.00069 0.00000 0.00260 0.00260 2.11685 A68 2.14954 0.00095 0.00000 0.00422 0.00422 2.15376 A69 2.11170 -0.00012 0.00000 -0.00044 -0.00044 2.11126 A70 2.09509 0.00029 0.00000 0.00167 0.00167 2.09676 A71 2.07639 -0.00017 0.00000 -0.00123 -0.00123 2.07516 A72 2.10872 0.00029 0.00000 0.00141 0.00141 2.11013 A73 2.06811 0.00057 0.00000 0.00379 0.00379 2.07190 A74 2.10635 -0.00087 0.00000 -0.00519 -0.00519 2.10116 A75 2.09453 -0.00045 0.00000 -0.00188 -0.00188 2.09264 A76 2.10318 -0.00027 0.00000 -0.00212 -0.00212 2.10106 A77 2.08548 0.00071 0.00000 0.00400 0.00400 2.08948 A78 2.09701 -0.00081 0.00000 -0.00361 -0.00360 2.09341 A79 2.10167 0.00004 0.00000 -0.00050 -0.00050 2.10116 A80 2.08451 0.00078 0.00000 0.00411 0.00411 2.08862 A81 2.08418 0.00099 0.00000 0.00406 0.00406 2.08824 A82 2.09782 -0.00032 0.00000 -0.00134 -0.00134 2.09649 A83 2.10118 -0.00067 0.00000 -0.00273 -0.00273 2.09846 A84 3.14085 0.00002 0.00000 0.00139 0.00139 3.14224 A85 3.14167 0.00002 0.00000 0.00086 0.00086 3.14253 D1 0.00732 -0.00003 0.00000 -0.00079 -0.00079 0.00653 D2 -3.12159 -0.00013 0.00000 -0.00823 -0.00822 -3.12981 D3 -0.00706 0.00002 0.00000 0.00105 0.00105 -0.00601 D4 -3.14120 0.00001 0.00000 0.00063 0.00063 -3.14057 D5 -2.84751 -0.00034 0.00000 -0.02412 -0.02413 -2.87163 D6 -0.77262 -0.00044 0.00000 -0.02238 -0.02237 -0.79499 D7 1.35462 -0.00035 0.00000 -0.02372 -0.02372 1.33091 D8 3.00670 -0.00004 0.00000 0.00009 0.00008 3.00678 D9 0.01779 -0.00007 0.00000 -0.00488 -0.00489 0.01289 D10 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0.00000 0.00016 0.00017 -0.00818 D29 -3.14047 0.00000 0.00000 0.00044 0.00044 -3.14003 D30 -0.91401 -0.00015 0.00000 -0.04686 -0.04686 -0.96087 D31 1.24757 0.00010 0.00000 -0.03941 -0.03941 1.20816 D32 -2.98942 0.00013 0.00000 -0.04027 -0.04027 -3.02968 D33 -2.97329 -0.00034 0.00000 -0.05048 -0.05049 -3.02377 D34 -0.81171 -0.00009 0.00000 -0.04304 -0.04303 -0.85474 D35 1.23449 -0.00006 0.00000 -0.04389 -0.04389 1.19060 D36 1.18198 -0.00039 0.00000 -0.04900 -0.04900 1.13297 D37 -2.93964 -0.00014 0.00000 -0.04155 -0.04155 -2.98118 D38 -0.89343 -0.00011 0.00000 -0.04241 -0.04241 -0.93584 D39 1.28574 -0.00038 0.00000 -0.02616 -0.02616 1.25958 D40 -0.80151 -0.00019 0.00000 -0.02404 -0.02404 -0.82555 D41 -2.89943 -0.00031 0.00000 -0.02535 -0.02535 -2.92479 D42 -2.95966 0.00002 0.00000 -0.02070 -0.02070 -2.98036 D43 1.23627 0.00022 0.00000 -0.01858 -0.01858 1.21769 D44 -0.86165 0.00009 0.00000 -0.01989 -0.01989 -0.88154 D45 -0.84352 -0.00008 0.00000 -0.02272 -0.02272 -0.86624 D46 -2.93077 0.00011 0.00000 -0.02060 -0.02060 -2.95138 D47 1.25449 -0.00002 0.00000 -0.02191 -0.02192 1.23258 D48 -3.03950 -0.00009 0.00000 -0.04580 -0.04580 -3.08530 D49 0.09834 -0.00010 0.00000 -0.04655 -0.04655 0.05179 D50 1.19135 -0.00038 0.00000 -0.04853 -0.04853 1.14282 D51 -1.95399 -0.00039 0.00000 -0.04928 -0.04928 -2.00327 D52 -0.93140 -0.00009 0.00000 -0.04632 -0.04632 -0.97772 D53 2.20643 -0.00010 0.00000 -0.04706 -0.04706 2.15937 D54 1.11959 0.00016 0.00000 0.00737 0.00738 1.12697 D55 -0.97699 0.00008 0.00000 0.00589 0.00590 -0.97109 D56 -3.07430 0.00024 0.00000 0.00878 0.00878 -3.06552 D57 -1.05764 -0.00014 0.00000 -0.00074 -0.00074 -1.05838 D58 3.12897 -0.00023 0.00000 -0.00222 -0.00222 3.12675 D59 1.03165 -0.00006 0.00000 0.00067 0.00066 1.03232 D60 -3.12712 0.00003 0.00000 0.00330 0.00330 -3.12381 D61 1.05949 -0.00005 0.00000 0.00182 0.00182 1.06131 D62 -1.03782 0.00011 0.00000 0.00471 0.00471 -1.03312 D63 1.79260 -0.00010 0.00000 -0.00051 -0.00051 1.79209 D64 -1.33480 -0.00020 0.00000 -0.00881 -0.00881 -1.34362 D65 -2.32525 0.00029 0.00000 0.00745 0.00746 -2.31779 D66 0.83053 0.00018 0.00000 -0.00085 -0.00085 0.82969 D67 -0.23540 -0.00007 0.00000 0.00061 0.00061 -0.23479 D68 2.92038 -0.00018 0.00000 -0.00769 -0.00769 2.91269 D69 0.00340 -0.00009 0.00000 -0.00416 -0.00416 -0.00076 D70 3.13311 -0.00002 0.00000 -0.00114 -0.00114 3.13196 D71 -3.13460 -0.00008 0.00000 -0.00345 -0.00345 -3.13805 D72 -0.00489 -0.00001 0.00000 -0.00043 -0.00043 -0.00532 D73 -3.13650 0.00003 0.00000 0.00141 0.00141 -3.13509 D74 0.01285 -0.00006 0.00000 -0.00273 -0.00273 0.01012 D75 0.00158 0.00002 0.00000 0.00070 0.00071 0.00228 D76 -3.13226 -0.00007 0.00000 -0.00343 -0.00344 -3.13569 D77 3.13445 0.00008 0.00000 0.00333 0.00333 3.13778 D78 -0.00463 0.00005 0.00000 0.00217 0.00218 -0.00245 D79 0.00453 0.00001 0.00000 0.00037 0.00037 0.00490 D80 -3.13454 -0.00002 0.00000 -0.00079 -0.00079 -3.13533 D81 0.00182 -0.00002 0.00000 -0.00092 -0.00092 0.00090 D82 -3.14084 -0.00002 0.00000 -0.00081 -0.00080 3.14154 D83 3.13544 0.00008 0.00000 0.00336 0.00335 3.13879 D84 -0.00722 0.00008 0.00000 0.00347 0.00347 -0.00376 D85 0.00583 -0.00001 0.00000 -0.00115 -0.00115 0.00467 D86 3.13919 -0.00000 0.00000 -0.00071 -0.00071 3.13849 D87 -3.13707 0.00004 0.00000 0.00183 0.00183 -3.13524 D88 -0.00370 0.00004 0.00000 0.00228 0.00228 -0.00142 D89 -3.08497 -0.00002 0.00000 -0.00256 -0.00256 -3.08753 D90 0.05736 -0.00005 0.00000 -0.00400 -0.00400 0.05336 D91 0.05798 -0.00007 0.00000 -0.00567 -0.00567 0.05231 D92 -3.08288 -0.00010 0.00000 -0.00711 -0.00711 -3.08998 D93 3.14042 0.00002 0.00000 0.00100 0.00100 3.14143 D94 -0.00078 -0.00001 0.00000 -0.00057 -0.00057 -0.00136 D95 -0.00370 0.00005 0.00000 0.00216 0.00216 -0.00154 D96 3.13828 0.00001 0.00000 0.00059 0.00059 3.13886 D97 3.13974 -0.00002 0.00000 -0.00074 -0.00074 3.13899 D98 -0.00224 0.00002 0.00000 0.00085 0.00085 -0.00140 D99 -0.00081 -0.00002 0.00000 -0.00086 -0.00086 -0.00167 D100 3.14039 0.00002 0.00000 0.00073 0.00073 3.14113 D101 -3.13976 -0.00002 0.00000 -0.00103 -0.00103 -3.14079 D102 0.00718 -0.00003 0.00000 -0.00174 -0.00174 0.00544 D103 0.00110 0.00001 0.00000 0.00040 0.00040 0.00150 D104 -3.13514 -0.00001 0.00000 -0.00031 -0.00032 -3.13546 D105 3.14024 0.00002 0.00000 0.00124 0.00125 3.14149 D106 0.00098 -0.00001 0.00000 -0.00024 -0.00024 0.00074 D107 -0.00064 -0.00000 0.00000 -0.00015 -0.00015 -0.00079 D108 -3.13990 -0.00003 0.00000 -0.00164 -0.00164 -3.14154 D109 -0.00087 -0.00001 0.00000 -0.00036 -0.00036 -0.00123 D110 -3.14016 -0.00001 0.00000 -0.00024 -0.00024 -3.14039 D111 3.13543 0.00001 0.00000 0.00035 0.00035 3.13579 D112 -0.00386 0.00001 0.00000 0.00048 0.00048 -0.00338 D113 -0.00005 -0.00000 0.00000 -0.00013 -0.00013 -0.00019 D114 -3.14095 -0.00001 0.00000 -0.00054 -0.00053 -3.14149 D115 3.13916 0.00003 0.00000 0.00140 0.00139 3.14055 D116 -0.00174 0.00002 0.00000 0.00099 0.00099 -0.00075 D117 0.00016 0.00000 0.00000 0.00007 0.00007 0.00023 D118 -3.14064 0.00001 0.00000 0.00053 0.00053 -3.14011 D119 3.13947 -0.00000 0.00000 -0.00006 -0.00006 3.13941 D120 -0.00133 0.00001 0.00000 0.00040 0.00040 -0.00093 D121 0.00030 0.00000 0.00000 0.00018 0.00018 0.00048 D122 3.14110 -0.00001 0.00000 -0.00029 -0.00029 3.14081 D123 3.14121 0.00001 0.00000 0.00057 0.00057 -3.14140 D124 -0.00118 0.00000 0.00000 0.00011 0.00011 -0.00107 Item Value Threshold Converged? Maximum Force 0.002833 0.000002 NO RMS Force 0.000496 0.000001 NO Maximum Displacement 0.290203 0.000006 NO RMS Displacement 0.058119 0.000004 NO Predicted change in Energy=-1.843811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.767240 -1.451799 2.615223 2 9 0 -3.563700 -1.110520 1.708006 3 9 0 -6.931751 -1.037519 -1.551584 4 8 0 -0.808066 0.390636 -1.179502 5 7 0 -2.246836 2.012896 0.856278 6 7 0 1.592561 -1.022471 0.215459 7 7 0 -1.986303 2.798669 -0.224524 8 7 0 -3.900395 3.455889 0.797242 9 7 0 8.766658 0.610202 -1.765269 10 6 0 -1.527196 -0.146903 -0.091285 11 6 0 -0.848990 -1.501634 0.280906 12 6 0 -1.440360 0.835455 1.099901 13 6 0 -2.985640 -0.396633 -0.479334 14 6 0 -0.774475 -2.426310 -0.929512 15 6 0 0.513300 -1.308347 0.881419 16 6 0 -3.938196 -0.863568 0.425797 17 6 0 -3.433958 -0.157699 -1.780635 18 6 0 2.687309 -0.893315 1.042177 19 6 0 -5.265721 -1.086523 0.100816 20 6 0 -4.755053 -0.368192 -2.160532 21 6 0 -3.393709 2.412849 1.437228 22 6 0 2.423071 -1.089261 2.378700 23 6 0 -5.650814 -0.830216 -1.207611 24 6 0 3.991283 -0.573249 0.458277 25 6 0 -3.009607 3.644720 -0.206878 26 6 0 5.149814 -0.493802 1.247714 27 6 0 4.099935 -0.338851 -0.922168 28 6 0 6.375791 -0.189575 0.683904 29 6 0 5.321608 -0.034436 -1.497585 30 6 0 6.472564 0.043353 -0.698156 31 6 0 7.732255 0.355030 -1.283615 32 1 0 -1.488132 -1.957028 1.046241 33 1 0 -0.397529 1.141753 1.224029 34 1 0 -1.787697 0.385124 2.030472 35 1 0 -0.126694 -1.994808 -1.693699 36 1 0 -1.767111 -2.581153 -1.360163 37 1 0 -0.369276 -3.398927 -0.642099 38 1 0 -1.061411 1.328248 -1.252250 39 1 0 -2.710238 0.200768 -2.504938 40 1 0 -5.969873 -1.444777 0.841316 41 1 0 -5.092512 -0.179549 -3.173061 42 1 0 -3.802390 1.922863 2.310482 43 1 0 3.102943 -1.046677 3.217887 44 1 0 -3.102757 4.428635 -0.945514 45 1 0 5.094629 -0.676153 2.316604 46 1 0 3.205952 -0.399868 -1.532865 47 1 0 7.265088 -0.131749 1.302633 48 1 0 5.395984 0.145239 -2.565154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438080 0.000000 3 F 8.764039 4.687646 0.000000 4 O 4.502898 4.264350 6.299015 0.000000 5 N 4.917586 3.495038 6.086975 2.974254 0.000000 6 N 2.573780 5.368656 8.705548 3.115413 4.936099 7 N 5.806259 4.637306 6.398038 2.845848 1.361415 8 N 7.012651 4.668505 5.907352 4.781819 2.195443 9 N 9.350468 12.925256 15.786092 9.595138 11.407766 10 C 3.780526 2.883288 5.668764 1.410784 2.465865 11 C 2.839669 3.091800 6.369725 2.390638 3.825826 12 C 3.521538 2.943668 6.379168 2.406935 1.447799 13 C 4.977326 2.372391 4.139112 2.419061 2.852283 14 C 3.986440 4.058027 6.342536 2.828216 5.006340 15 C 1.758164 4.164649 7.837196 2.979924 4.318522 16 C 5.223096 1.358415 3.591889 3.734666 3.364529 17 C 6.216779 3.618745 3.614015 2.749063 3.615806 18 C 2.544218 6.290120 9.963670 4.336131 5.729433 19 C 6.546166 2.341049 2.347016 4.867432 4.392128 20 C 7.380905 4.115332 2.357293 4.137263 4.589322 21 C 5.799713 3.537844 5.775446 4.197877 1.346396 22 C 1.711477 6.024260 10.147044 5.029030 5.809405 23 C 7.496122 3.596587 1.342420 4.994345 4.891829 24 C 3.977276 7.676474 11.116104 5.161893 6.764665 25 C 6.942862 5.156172 6.254183 4.047449 2.091643 26 C 4.689861 8.747430 12.413538 6.493839 7.819667 27 C 4.985845 8.139078 11.071694 4.968586 6.998221 28 C 6.064573 10.034460 13.520617 7.444241 8.901139 29 C 6.298125 9.506969 12.294466 6.152622 8.186183 30 C 6.764960 10.384971 13.474876 7.304784 9.073219 31 C 8.183948 11.776936 14.732416 8.541029 10.339725 32 H 2.793504 2.337197 6.101408 3.305745 4.046234 33 H 3.165220 3.915559 7.426258 2.551407 2.077033 34 H 3.200613 2.344167 6.427778 3.356135 2.058927 35 H 4.434048 4.915950 6.873529 2.533576 5.201834 36 H 4.847894 3.847617 5.393788 3.127928 5.123283 37 H 3.961456 4.578662 7.033456 3.852548 5.920996 38 H 5.101957 4.579536 6.336194 0.973957 2.513934 39 H 6.406238 4.494081 4.501490 2.326175 3.846599 40 H 6.966742 2.579254 2.610946 5.839237 5.081016 41 H 8.334239 5.198921 2.597711 4.759818 5.398172 42 H 5.688825 3.101832 5.785526 4.847028 2.131328 43 H 2.445984 6.835784 11.110492 6.057960 6.599873 44 H 7.888931 6.159210 6.701295 4.650354 3.132866 45 H 4.406483 8.690554 12.638326 6.942810 7.953656 46 H 4.925496 7.538995 10.157754 4.106349 6.423576 47 H 6.759249 10.880485 14.509212 8.462251 9.760914 48 H 7.128261 10.005636 12.425751 6.361642 8.579455 6 7 8 9 10 6 N 0.000000 7 N 5.253852 0.000000 8 N 7.111030 2.267089 0.000000 9 N 7.619486 11.081040 13.233240 0.000000 10 C 3.254781 2.984112 4.404732 10.456523 0.000000 11 C 2.488987 4.476778 5.844203 10.055217 1.560059 12 C 3.665069 2.430301 3.606945 10.603921 1.546445 13 C 4.672723 3.357612 4.160330 11.865238 1.529708 14 C 2.980702 5.409801 6.881375 10.047493 2.542619 15 C 1.300013 4.933427 6.495054 8.877146 2.541403 16 C 5.537036 4.200570 4.335563 12.976367 2.567860 17 C 5.477054 3.641058 4.463298 12.224768 2.547501 18 C 1.377903 6.089164 7.897684 6.863002 4.427632 19 C 6.859539 5.094620 4.794020 14.257237 3.859580 20 C 6.809231 4.630672 4.909426 13.562823 3.840548 21 C 6.177138 2.211576 1.324480 12.703545 3.517464 22 C 2.318150 6.429258 7.946422 7.765420 4.753260 23 C 7.384347 5.250135 5.045205 14.499976 4.326353 24 C 2.452474 6.896926 8.867212 5.398974 5.562140 25 C 6.568181 1.327880 1.355514 12.260396 4.072752 26 C 3.741536 7.995750 9.884800 4.835127 6.818777 27 C 2.836980 6.882807 9.020073 4.836303 5.691381 28 C 4.877750 8.926334 10.904231 3.514874 7.941029 29 C 4.220962 7.940575 10.123929 3.515051 6.992599 30 C 5.077903 8.908901 11.021792 2.592858 8.025002 31 C 6.468429 10.076875 12.217358 1.169228 9.349386 32 H 3.324796 4.947694 5.931330 10.938738 2.138234 33 H 3.108302 2.714383 4.219887 9.654055 2.160286 34 H 4.086777 3.309026 3.926060 11.218411 2.202900 35 H 2.747028 5.347340 7.082069 9.267304 2.818490 36 H 4.024857 5.502746 6.756565 11.014043 2.755573 37 H 3.198712 6.418672 7.844043 10.039916 3.495689 38 H 3.837136 2.018362 4.097207 9.867610 1.934131 39 H 5.235547 3.531779 4.787136 11.507993 2.710384 40 H 7.600029 5.917067 5.319888 15.105713 4.721398 41 H 7.542068 5.216531 5.513697 13.952856 4.712736 42 H 6.493813 3.239053 2.156309 13.278396 3.902425 43 H 3.361013 7.248262 8.670604 7.723649 5.761805 44 H 7.287553 2.103113 2.149340 12.495417 4.914025 45 H 4.098686 8.286816 10.014624 5.639166 7.065876 46 H 2.459126 6.237139 8.414061 5.656475 4.954274 47 H 5.844048 9.823838 11.738594 3.495315 8.902106 48 H 4.854007 8.186415 10.425391 3.495347 7.357703 11 12 13 14 15 11 C 0.000000 12 C 2.546066 0.000000 13 C 2.522749 2.529805 0.000000 14 C 1.525022 3.898850 3.035046 0.000000 15 C 1.501270 2.908678 3.863348 2.487504 0.000000 16 C 3.157739 3.095203 1.394508 3.779968 4.496803 17 C 3.569058 3.641192 1.396948 3.597758 4.898099 18 C 3.668106 4.475447 5.894408 4.268674 2.219102 19 C 4.439848 4.396084 2.451793 4.798739 5.835720 20 C 4.743694 4.802747 2.440913 4.647178 6.155721 21 C 4.809974 2.533285 3.425334 5.989934 5.424107 22 C 3.908603 4.501773 6.156481 4.791270 2.436612 23 C 5.071883 5.082027 2.796701 5.138438 6.526022 24 C 4.931694 5.647909 7.041858 5.298324 3.579914 25 C 5.602781 3.473065 4.050598 6.509641 6.174799 26 C 6.159229 6.724520 8.317317 6.600916 4.721750 27 C 5.224109 6.013537 7.099635 5.302585 4.129988 28 C 7.354004 7.894045 9.435697 7.663706 5.971554 29 C 6.587259 7.295742 8.377255 6.573126 5.513831 30 C 7.546569 8.153208 9.470961 7.659786 6.311496 31 C 8.918111 9.489405 10.774281 8.956879 7.717999 32 H 1.096186 2.793407 2.646648 2.152472 2.110375 33 H 2.842674 1.093948 3.459248 4.184603 2.636282 34 H 2.738979 1.090599 2.888830 4.206220 3.079408 35 H 2.159629 4.188114 3.493196 1.090777 2.740812 36 H 2.168275 4.222782 2.651943 1.093053 3.441657 37 H 2.163744 4.702316 3.985678 1.092143 2.733235 38 H 3.225511 2.432911 2.697271 3.779312 3.739504 39 H 3.758103 3.874310 2.129743 3.623629 4.912844 40 H 5.151769 5.077678 3.427589 5.575966 6.484732 41 H 5.628967 5.711974 3.426689 5.359747 7.009858 42 H 4.956705 2.868301 3.718899 6.211371 5.577465 43 H 4.944757 5.354427 7.152821 5.842831 3.497686 44 H 6.461552 4.456257 4.849149 7.239573 7.023284 45 H 6.336568 6.816994 8.554891 6.931573 4.842314 46 H 4.576703 5.481395 6.280585 4.507138 3.728871 47 H 8.292092 8.761359 10.407834 8.653442 6.866473 48 H 7.057759 7.787466 8.654242 6.882060 6.150804 16 17 18 19 20 16 C 0.000000 17 C 2.370833 0.000000 18 C 6.654181 6.780805 0.000000 19 C 1.384790 2.785305 8.010878 0.000000 20 C 2.757127 1.390655 8.119227 2.427030 0.000000 21 C 3.471940 4.118735 6.932933 4.187604 4.746717 22 C 6.658115 7.243803 1.376413 8.019120 8.523499 23 C 2.366896 2.386438 8.636540 1.387794 1.387052 24 C 7.934859 7.766571 1.464148 9.278111 9.132284 25 C 4.646205 4.137049 7.389774 5.250656 4.792370 26 C 9.132590 9.108513 2.503155 10.495240 10.475605 27 C 8.167245 7.584810 2.482256 9.450980 8.941209 28 C 10.339207 10.114650 3.772069 11.690564 11.489926 29 C 9.493726 8.761007 3.758669 10.758870 10.103959 30 C 10.510457 9.967516 4.270159 11.819573 11.329929 31 C 11.857761 11.189023 5.693782 13.150745 12.538935 32 H 2.753801 3.874927 4.308806 3.990211 4.845675 33 H 4.146663 4.465029 3.700108 5.470476 5.720420 34 H 2.959537 4.186809 4.757816 4.240986 5.190106 35 H 4.505498 3.784247 4.076386 5.518592 4.928033 36 H 3.294444 2.971247 5.334969 4.075371 3.803364 37 H 4.506178 4.603706 4.296230 5.465740 5.543107 38 H 3.986953 2.848896 4.924696 5.033699 4.164839 39 H 3.351104 1.084843 6.550768 3.870085 2.150256 40 H 2.153641 3.868082 8.677053 1.082828 3.412610 41 H 3.840847 2.165670 8.877123 3.401598 1.083826 42 H 3.366701 4.604532 7.187186 4.010033 5.113361 43 H 7.576737 8.276871 2.220357 8.930412 9.546509 44 H 5.530449 4.673497 8.111654 6.015828 5.216887 45 H 9.230504 9.475915 2.732492 10.602593 10.823855 46 H 7.422279 6.648943 2.672700 8.655036 7.985773 47 H 11.261349 11.134488 4.647997 12.624465 12.511323 48 H 9.853446 8.869900 4.629077 11.058778 10.172064 21 22 23 24 25 21 C 0.000000 22 C 6.854639 0.000000 23 C 4.754700 8.838346 0.000000 24 C 8.025786 2.532506 9.788322 0.000000 25 C 2.090006 7.655703 5.291739 8.200376 0.000000 26 C 9.026424 3.011450 11.081307 1.404178 9.263874 27 C 8.324260 3.777661 9.767294 1.404413 8.180836 28 C 10.138207 4.393832 12.191287 2.425694 10.177475 29 C 9.516254 4.953762 11.005062 2.426000 9.198438 30 C 10.369075 5.210399 12.165483 2.806117 10.154938 31 C 11.637211 6.609536 13.435666 4.229747 11.285788 32 H 4.783295 4.222082 4.865951 5.681948 5.938415 33 H 3.261630 3.777099 6.115435 4.773813 3.890410 34 H 2.653843 4.475002 5.185162 6.065220 4.138088 35 H 6.316924 4.889351 5.666432 4.858968 6.505851 36 H 5.950737 5.810548 4.262886 6.363765 6.452547 37 H 6.873685 4.717731 5.900231 5.311286 7.534835 38 H 3.721460 5.582989 5.071842 5.663154 3.202236 39 H 4.571773 7.201733 3.375348 7.368184 4.151085 40 H 4.676859 8.539991 2.162772 10.006543 5.980373 41 H 5.555288 9.387950 2.144309 9.790656 5.268944 42 H 1.081517 6.916206 4.834573 8.390625 3.151253 43 H 7.572685 1.080867 9.811226 2.937470 8.432170 44 H 3.134567 8.487188 5.849514 8.792888 1.081103 45 H 9.075634 2.704022 11.309659 2.163641 9.524524 46 H 7.764558 4.048273 8.873178 2.147430 7.533267 47 H 10.959154 5.051721 13.176104 3.409642 11.050326 48 H 9.920677 5.899483 11.172564 3.410359 9.405413 26 27 28 29 30 26 C 0.000000 27 C 2.415500 0.000000 28 C 1.383276 2.789493 0.000000 29 C 2.788762 1.384289 2.427811 0.000000 30 C 2.413423 2.413634 1.404889 1.403509 0.000000 31 C 3.714451 3.715624 2.451066 2.451262 1.423631 32 H 6.800290 6.141631 8.068238 7.519306 8.391491 33 H 5.783478 5.198609 6.924018 6.441982 7.217996 34 H 7.036639 6.626194 8.293736 7.947669 8.705983 35 H 6.224666 4.604547 7.155010 5.793575 6.978210 36 H 7.681270 6.296189 8.729531 7.533564 8.672862 37 H 6.517016 5.423684 7.586445 6.666169 7.659191 38 H 6.938948 5.433936 7.833546 6.531464 7.662816 39 H 8.737576 7.012475 9.637271 8.098187 9.360187 40 H 11.167674 10.282703 12.410307 11.617101 12.625321 41 H 11.160074 9.465357 12.099514 10.549036 11.829024 42 H 9.333365 8.832447 10.521573 10.078677 10.870103 43 H 2.894293 4.316835 4.226963 5.308745 5.279953 44 H 9.856245 8.637606 10.668914 9.549539 10.534640 45 H 1.085737 3.404825 2.131629 3.874450 3.391928 46 H 3.393972 1.084381 3.873780 2.147274 3.400579 47 H 2.146738 3.874380 1.084905 3.409957 2.159146 48 H 3.873879 2.147904 3.410059 1.085135 2.157565 31 32 33 34 35 31 C 0.000000 32 H 9.787205 0.000000 33 H 8.544039 3.289904 0.000000 34 H 10.080356 2.558148 1.776346 0.000000 35 H 8.212977 3.059773 4.292378 4.721488 0.000000 36 H 9.943087 2.501629 4.734326 4.505067 1.773700 37 H 8.952013 2.486244 4.909279 4.844956 1.770948 38 H 8.847411 4.032144 2.570501 3.491882 3.480125 39 H 10.514803 4.331339 4.487680 4.631956 3.486167 40 H 13.982236 4.515573 6.155292 4.717332 6.393087 41 H 12.974221 5.826963 6.566819 6.190106 5.490266 42 H 12.182925 4.691230 3.658358 2.549908 6.700174 43 H 6.607483 5.159724 4.584539 5.232435 5.954257 44 H 11.580416 6.881191 4.777946 5.189977 7.118802 45 H 4.580610 6.825482 5.887470 6.969548 6.714432 46 H 4.595587 5.577720 4.791883 6.184668 3.698139 47 H 2.672804 8.945180 7.768120 9.096694 8.190692 48 H 2.672923 8.053121 6.993980 8.531272 5.986586 36 37 38 39 40 36 H 0.000000 37 H 1.771529 0.000000 38 H 3.974050 4.816380 0.000000 39 H 3.152630 4.680606 2.357768 0.000000 40 H 4.878633 6.114402 6.013791 4.952822 0.000000 41 H 4.484706 6.251329 4.713040 2.503249 4.299509 42 H 6.156472 6.987522 4.534268 5.229404 4.265844 43 H 6.857885 5.699902 6.554710 8.252267 9.387362 44 H 7.147937 8.296669 3.724726 4.523354 6.775698 45 H 8.014432 6.783928 7.392643 9.215867 11.188854 46 H 5.433156 4.750797 4.612538 6.025528 9.535425 47 H 9.729886 8.528772 8.831172 10.682476 13.307932 48 H 7.758553 7.035444 6.694862 8.106636 11.971420 41 42 43 44 45 41 H 0.000000 42 H 6.012802 0.000000 43 H 10.428883 7.571339 0.000000 44 H 5.491489 4.167720 9.264106 0.000000 45 H 11.582784 9.268866 2.217298 10.193008 0.000000 46 H 8.461872 8.323656 4.795687 7.966130 4.296726 47 H 13.143226 11.301604 4.672124 11.547444 2.456706 48 H 10.511117 10.561338 6.334213 9.653979 4.959543 46 47 48 46 H 0.000000 47 H 4.958682 0.000000 48 H 2.481734 4.304654 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892170 0.0608783 0.0595118 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.2434293411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= 0.007903 -0.005913 -0.008971 Rot= 1.000000 0.000662 0.000128 -0.000413 Ang= 0.09 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 3.11D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3413 3122. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2619 2163. Error on total polarization charges = 0.00859 SCF Done: E(RM06L) = -1795.28664321 A.U. after 11 cycles NFock= 11 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 0.000094345 0.000045180 -0.000391706 2 9 -0.000265149 0.000636886 -0.000352516 3 9 -0.000705844 -0.000154008 -0.000183493 4 8 0.000670377 -0.000877512 0.000214294 5 7 -0.000301240 0.000603937 -0.000360526 6 7 0.000615923 0.000182748 -0.000479810 7 7 0.000278133 -0.000261557 -0.000471634 8 7 -0.001061470 0.000946379 0.000293669 9 7 0.000149994 0.000056775 -0.000036709 10 6 -0.000300206 -0.000687257 0.000162254 11 6 -0.000142829 0.000451538 0.000008465 12 6 0.000643925 -0.000439589 -0.000509326 13 6 -0.000055910 0.000320476 -0.000134936 14 6 0.000141733 0.000258798 0.000128020 15 6 -0.000390137 0.000136748 0.000707315 16 6 0.000221191 -0.000137443 0.000872712 17 6 0.000240168 0.000427618 0.000483066 18 6 -0.000129729 -0.000102163 -0.000263626 19 6 -0.000347738 -0.000067239 -0.000222750 20 6 -0.000474971 -0.000015000 -0.000112867 21 6 0.000512987 -0.000094545 -0.001137152 22 6 -0.000155104 -0.000104523 0.000177434 23 6 0.001116332 0.000254263 0.000350654 24 6 -0.000267680 -0.000027031 -0.000261791 25 6 -0.000059611 -0.001070220 0.001366553 26 6 -0.000107077 0.000003528 0.000047604 27 6 -0.000172336 -0.000186565 0.000726900 28 6 0.000199328 0.000061512 -0.000210411 29 6 0.000238390 0.000083230 -0.000244010 30 6 0.000019296 -0.000008388 0.000220270 31 6 -0.000114232 -0.000047223 -0.000043830 32 1 0.000363981 0.000003517 -0.000358143 33 1 -0.000016370 0.000026108 0.000083900 34 1 -0.000443855 -0.000369250 0.000145669 35 1 0.000047624 -0.000040833 -0.000296432 36 1 0.000109970 -0.000042326 0.000025351 37 1 0.000088657 -0.000003568 -0.000053084 38 1 0.000234599 0.000314044 0.000264585 39 1 -0.000327884 -0.000298826 -0.000270294 40 1 0.000048549 -0.000025142 -0.000024137 41 1 0.000097347 0.000008150 0.000047472 42 1 -0.000072353 0.000310552 0.000007938 43 1 -0.000127437 0.000023438 0.000017088 44 1 -0.000023216 -0.000124972 0.000153928 45 1 0.000043897 0.000035704 -0.000065238 46 1 -0.000035038 0.000014506 -0.000102269 47 1 -0.000054708 -0.000007779 -0.000028614 48 1 -0.000024620 -0.000012678 0.000110162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366553 RMS 0.000365732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001493514 RMS 0.000315956 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= -4.57D-05 DEPred=-1.84D-04 R= 2.48D-01 Trust test= 2.48D-01 RLast= 1.97D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00227 0.00258 0.00438 0.00573 0.00760 Eigenvalues --- 0.01079 0.01228 0.01254 0.01395 0.01628 Eigenvalues --- 0.01674 0.01697 0.01758 0.01760 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 0.02323 0.02342 Eigenvalues --- 0.02448 0.02493 0.02521 0.03824 0.04451 Eigenvalues --- 0.04872 0.04947 0.05391 0.05629 0.05694 Eigenvalues --- 0.05771 0.06418 0.07001 0.09273 0.12576 Eigenvalues --- 0.14635 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 0.16020 0.16799 Eigenvalues --- 0.16885 0.17746 0.18289 0.21893 0.21982 Eigenvalues --- 0.22344 0.22522 0.23301 0.23626 0.23858 Eigenvalues --- 0.23885 0.24074 0.24570 0.24671 0.24737 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26296 0.27366 0.28597 0.29075 Eigenvalues --- 0.29475 0.29910 0.32360 0.33274 0.33985 Eigenvalues --- 0.34321 0.34446 0.34547 0.34714 0.34796 Eigenvalues --- 0.35208 0.35363 0.35377 0.35394 0.35429 Eigenvalues --- 0.35549 0.35662 0.35768 0.35896 0.35912 Eigenvalues --- 0.36488 0.38536 0.41387 0.41573 0.42240 Eigenvalues --- 0.42763 0.43036 0.43905 0.44993 0.45143 Eigenvalues --- 0.46654 0.46699 0.46851 0.47049 0.47179 Eigenvalues --- 0.47587 0.48002 0.48397 0.48554 0.50591 Eigenvalues --- 0.52522 0.52590 0.54355 0.55684 0.57592 Eigenvalues --- 0.60216 0.64288 1.22043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.28364702D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42008 0.57992 Iteration 1 RMS(Cart)= 0.04116928 RMS(Int)= 0.00043237 Iteration 2 RMS(Cart)= 0.00077315 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32245 -0.00041 0.00143 -0.00308 -0.00165 3.32080 R2 3.23422 -0.00028 0.00159 -0.00305 -0.00147 3.23276 R3 2.56703 -0.00052 0.00133 -0.00270 -0.00137 2.56566 R4 2.53681 0.00074 -0.00205 0.00404 0.00199 2.53880 R5 2.66600 -0.00012 -0.00257 0.00396 0.00140 2.66739 R6 1.84051 0.00022 0.00006 0.00014 0.00020 1.84071 R7 2.57270 -0.00061 -0.00131 0.00147 0.00016 2.57286 R8 2.73594 0.00069 -0.00065 0.00208 0.00142 2.73737 R9 2.54432 0.00015 0.00185 -0.00281 -0.00096 2.54336 R10 2.45667 0.00052 -0.00174 0.00326 0.00152 2.45818 R11 2.60386 -0.00019 -0.00159 0.00235 0.00076 2.60462 R12 2.50933 0.00026 0.00075 -0.00096 -0.00021 2.50912 R13 2.50290 -0.00024 -0.00277 0.00422 0.00145 2.50435 R14 2.56155 -0.00036 -0.00143 0.00191 0.00047 2.56202 R15 2.20952 0.00016 -0.00053 0.00092 0.00039 2.20991 R16 2.94809 -0.00066 -0.00100 0.00020 -0.00080 2.94729 R17 2.92236 -0.00068 -0.00078 -0.00015 -0.00092 2.92143 R18 2.89073 0.00016 -0.00006 0.00042 0.00035 2.89108 R19 2.88187 0.00006 -0.00032 0.00063 0.00031 2.88218 R20 2.83699 -0.00022 -0.00094 0.00112 0.00018 2.83717 R21 2.07149 -0.00046 0.00088 -0.00219 -0.00131 2.07018 R22 2.06726 0.00000 0.00036 -0.00058 -0.00022 2.06704 R23 2.06093 0.00042 0.00075 -0.00051 0.00023 2.06117 R24 2.63524 0.00028 -0.00030 0.00086 0.00056 2.63580 R25 2.63985 0.00004 -0.00059 0.00102 0.00043 2.64028 R26 2.06127 0.00022 -0.00012 0.00054 0.00043 2.06170 R27 2.06557 -0.00011 0.00014 -0.00040 -0.00026 2.06531 R28 2.06385 0.00002 0.00018 -0.00025 -0.00007 2.06378 R29 2.61687 0.00011 -0.00005 0.00021 0.00016 2.61703 R30 2.62796 0.00019 -0.00019 0.00052 0.00034 2.62829 R31 2.05006 -0.00014 0.00017 -0.00049 -0.00033 2.04973 R32 2.60104 0.00020 0.00022 -0.00015 0.00008 2.60112 R33 2.76684 -0.00017 -0.00021 0.00008 -0.00013 2.76671 R34 2.62255 -0.00027 0.00004 -0.00041 -0.00037 2.62218 R35 2.04625 -0.00004 -0.00006 0.00004 -0.00003 2.04622 R36 2.62115 -0.00020 -0.00008 -0.00015 -0.00023 2.62092 R37 2.04813 -0.00007 -0.00009 0.00002 -0.00007 2.04807 R38 2.04377 -0.00011 0.00032 -0.00069 -0.00037 2.04340 R39 2.04254 -0.00006 -0.00007 0.00001 -0.00006 2.04248 R40 2.65351 0.00008 -0.00107 0.00183 0.00076 2.65427 R41 2.65396 -0.00045 -0.00140 0.00167 0.00027 2.65422 R42 2.04299 -0.00019 -0.00024 0.00008 -0.00016 2.04283 R43 2.61401 0.00021 0.00038 -0.00036 0.00002 2.61404 R44 2.05175 -0.00007 0.00069 -0.00122 -0.00053 2.05121 R45 2.61593 0.00028 0.00053 -0.00053 -0.00000 2.61593 R46 2.04918 0.00009 0.00049 -0.00065 -0.00016 2.04902 R47 2.65485 -0.00018 -0.00104 0.00145 0.00041 2.65526 R48 2.05017 -0.00006 0.00024 -0.00049 -0.00025 2.04993 R49 2.65225 -0.00003 -0.00070 0.00108 0.00039 2.65263 R50 2.05061 -0.00011 0.00014 -0.00040 -0.00027 2.05034 R51 2.69027 0.00007 0.00150 -0.00232 -0.00082 2.68945 A1 1.55697 0.00002 -0.00145 0.00231 0.00085 1.55782 A2 1.86693 -0.00005 -0.00028 0.00027 -0.00002 1.86691 A3 2.09022 0.00048 -0.00050 0.00190 0.00140 2.09162 A4 1.91145 -0.00013 -0.00079 0.00087 0.00008 1.91154 A5 2.26981 -0.00036 0.00081 -0.00215 -0.00134 2.26847 A6 1.95287 -0.00033 0.00087 -0.00205 -0.00118 1.95169 A7 1.78208 -0.00067 -0.00251 0.00241 -0.00010 1.78198 A8 1.78876 -0.00125 -0.00332 0.00224 -0.00107 1.78769 A9 1.86847 -0.00122 -0.00255 -0.00035 -0.00290 1.86557 A10 1.90022 0.00052 -0.00086 0.00199 0.00114 1.90135 A11 1.93106 0.00076 0.00204 0.00127 0.00331 1.93437 A12 1.92138 0.00036 0.00073 -0.00135 -0.00062 1.92077 A13 1.91053 0.00109 0.00053 0.00375 0.00427 1.91480 A14 1.93119 -0.00149 0.00004 -0.00516 -0.00513 1.92606 A15 1.93737 0.00012 -0.00175 0.00294 0.00120 1.93856 A16 1.95855 -0.00028 -0.00200 0.00153 -0.00046 1.95810 A17 1.84819 0.00017 0.00107 0.00012 0.00118 1.84937 A18 1.92966 0.00002 -0.00118 0.00119 0.00002 1.92968 A19 1.90789 0.00000 0.00345 -0.00449 -0.00105 1.90684 A20 1.87895 -0.00002 0.00076 -0.00171 -0.00096 1.87799 A21 1.93448 -0.00003 0.00026 -0.00075 -0.00050 1.93398 A22 1.89905 0.00021 0.00200 -0.00075 0.00124 1.90030 A23 1.87757 -0.00015 -0.00030 -0.00190 -0.00221 1.87536 A24 1.89525 0.00010 -0.00220 0.00523 0.00303 1.89828 A25 1.95742 -0.00021 -0.00039 -0.00170 -0.00208 1.95533 A26 1.89906 0.00010 0.00075 -0.00019 0.00057 1.89963 A27 2.14274 -0.00083 0.00102 -0.00359 -0.00258 2.14015 A28 2.11106 0.00093 -0.00083 0.00339 0.00255 2.11361 A29 2.02938 -0.00010 -0.00019 0.00016 -0.00004 2.02934 A30 1.92327 0.00027 -0.00272 0.00538 0.00266 1.92593 A31 1.93289 0.00002 0.00014 -0.00018 -0.00004 1.93285 A32 1.92755 -0.00000 0.00084 -0.00140 -0.00055 1.92700 A33 1.89582 -0.00014 0.00066 -0.00148 -0.00082 1.89499 A34 1.89266 -0.00013 0.00031 -0.00094 -0.00063 1.89203 A35 1.89068 -0.00003 0.00082 -0.00151 -0.00069 1.88999 A36 1.98582 0.00019 0.00055 -0.00041 0.00014 1.98596 A37 2.11183 -0.00027 0.00032 -0.00118 -0.00085 2.11098 A38 2.18553 0.00009 -0.00091 0.00163 0.00072 2.18625 A39 2.07740 -0.00002 0.00024 -0.00048 -0.00025 2.07716 A40 2.04489 -0.00000 -0.00027 0.00038 0.00010 2.04499 A41 2.16086 0.00002 0.00001 0.00007 0.00008 2.16094 A42 2.13348 -0.00004 -0.00010 0.00011 0.00001 2.13349 A43 2.05371 0.00045 -0.00194 0.00466 0.00272 2.05643 A44 2.09599 -0.00041 0.00203 -0.00477 -0.00274 2.09324 A45 2.00064 0.00010 -0.00049 0.00100 0.00050 2.00114 A46 2.08152 -0.00015 -0.00230 0.00335 0.00105 2.08257 A47 2.20103 0.00006 0.00280 -0.00435 -0.00155 2.19948 A48 2.04602 -0.00005 0.00068 -0.00126 -0.00058 2.04544 A49 2.11318 0.00001 0.00032 -0.00051 -0.00019 2.11299 A50 2.12399 0.00005 -0.00101 0.00177 0.00076 2.12475 A51 2.06717 0.00001 0.00095 -0.00154 -0.00059 2.06658 A52 2.12310 -0.00009 0.00056 -0.00119 -0.00062 2.12247 A53 2.09292 0.00007 -0.00152 0.00273 0.00121 2.09413 A54 1.92976 0.00084 0.00260 -0.00211 0.00048 1.93024 A55 2.13613 -0.00016 -0.00076 0.00110 0.00034 2.13647 A56 2.21727 -0.00068 -0.00184 0.00096 -0.00088 2.21639 A57 1.92846 0.00003 0.00052 -0.00084 -0.00033 1.92813 A58 2.10552 -0.00012 0.00039 -0.00099 -0.00060 2.10492 A59 2.24918 0.00009 -0.00091 0.00184 0.00093 2.25011 A60 2.06899 -0.00011 0.00046 -0.00095 -0.00049 2.06850 A61 2.08475 -0.00006 0.00089 -0.00153 -0.00064 2.08412 A62 2.12944 0.00017 -0.00136 0.00248 0.00112 2.13057 A63 2.12112 0.00024 0.00235 -0.00320 -0.00085 2.12027 A64 2.09137 -0.00013 -0.00208 0.00306 0.00098 2.09235 A65 2.07070 -0.00011 -0.00027 0.00014 -0.00013 2.07057 A66 2.01254 0.00120 0.00396 -0.00340 0.00056 2.01310 A67 2.11685 -0.00055 -0.00151 0.00111 -0.00040 2.11645 A68 2.15376 -0.00064 -0.00245 0.00229 -0.00016 2.15360 A69 2.11126 0.00006 0.00025 -0.00026 -0.00001 2.11125 A70 2.09676 0.00002 -0.00097 0.00164 0.00068 2.09743 A71 2.07516 -0.00007 0.00071 -0.00138 -0.00067 2.07449 A72 2.11013 0.00011 -0.00081 0.00157 0.00075 2.11088 A73 2.07190 0.00001 -0.00220 0.00364 0.00144 2.07334 A74 2.10116 -0.00013 0.00301 -0.00521 -0.00220 2.09896 A75 2.09264 0.00001 0.00109 -0.00170 -0.00061 2.09204 A76 2.10106 -0.00002 0.00123 -0.00203 -0.00080 2.10026 A77 2.08948 0.00000 -0.00232 0.00373 0.00141 2.09089 A78 2.09341 0.00002 0.00209 -0.00333 -0.00124 2.09217 A79 2.10116 -0.00003 0.00029 -0.00054 -0.00025 2.10091 A80 2.08862 0.00001 -0.00238 0.00387 0.00149 2.09011 A81 2.08824 -0.00009 -0.00236 0.00358 0.00123 2.08947 A82 2.09649 0.00009 0.00078 -0.00104 -0.00026 2.09622 A83 2.09846 -0.00000 0.00158 -0.00255 -0.00096 2.09749 A84 3.14224 -0.00006 -0.00081 -0.00071 -0.00152 3.14073 A85 3.14253 -0.00004 -0.00050 -0.00046 -0.00096 3.14157 D1 0.00653 0.00003 0.00046 0.00030 0.00076 0.00729 D2 -3.12981 0.00001 0.00477 -0.00746 -0.00270 -3.13250 D3 -0.00601 -0.00003 -0.00061 -0.00018 -0.00079 -0.00680 D4 -3.14057 -0.00004 -0.00037 -0.00080 -0.00116 3.14146 D5 -2.87163 0.00057 0.01399 -0.01111 0.00289 -2.86875 D6 -0.79499 0.00059 0.01298 -0.01183 0.00114 -0.79385 D7 1.33091 -0.00044 0.01375 -0.01614 -0.00238 1.32853 D8 3.00678 0.00004 -0.00005 0.00231 0.00227 3.00905 D9 0.01289 0.00012 0.00284 -0.00133 0.00152 0.01441 D10 -1.04003 -0.00009 0.00454 -0.00433 0.00021 -1.03981 D11 1.04283 0.00015 0.00326 0.00117 0.00442 1.04725 D12 3.09743 0.00030 0.00506 -0.00051 0.00455 3.10198 D13 1.91935 -0.00014 0.00079 0.00057 0.00136 1.92071 D14 -2.28099 0.00010 -0.00050 0.00607 0.00557 -2.27541 D15 -0.22639 0.00025 0.00130 0.00440 0.00570 -0.22069 D16 -0.01926 -0.00017 -0.00325 0.00110 -0.00214 -0.02141 D17 3.12989 0.00007 -0.00366 0.00704 0.00339 3.13328 D18 -2.99316 -0.00018 0.00021 -0.00354 -0.00333 -2.99650 D19 0.15599 0.00006 -0.00021 0.00240 0.00220 0.15819 D20 -0.00505 -0.00001 -0.00017 -0.00032 -0.00049 -0.00554 D21 3.13103 0.00001 -0.00468 0.00781 0.00313 3.13416 D22 0.00026 -0.00001 -0.00032 0.00019 -0.00014 0.00012 D23 3.14029 0.00003 0.00127 -0.00104 0.00023 3.14053 D24 -0.00284 -0.00006 -0.00173 0.00127 -0.00046 -0.00329 D25 3.12923 -0.00004 -0.00158 0.00156 -0.00002 3.12921 D26 0.01616 0.00011 0.00198 -0.00027 0.00171 0.01787 D27 -3.13343 -0.00014 0.00242 -0.00656 -0.00413 -3.13756 D28 -0.00818 -0.00003 -0.00010 -0.00066 -0.00076 -0.00894 D29 -3.14003 -0.00005 -0.00026 -0.00095 -0.00120 -3.14123 D30 -0.96087 -0.00001 0.02718 -0.01323 0.01396 -0.94691 D31 1.20816 -0.00011 0.02285 -0.00831 0.01455 1.22271 D32 -3.02968 -0.00018 0.02335 -0.00948 0.01387 -3.01581 D33 -3.02377 -0.00012 0.02928 -0.01467 0.01461 -3.00916 D34 -0.85474 -0.00022 0.02495 -0.00975 0.01520 -0.83954 D35 1.19060 -0.00029 0.02545 -0.01093 0.01452 1.20512 D36 1.13297 0.00079 0.02842 -0.00981 0.01861 1.15158 D37 -2.98118 0.00070 0.02409 -0.00489 0.01920 -2.96198 D38 -0.93584 0.00063 0.02459 -0.00607 0.01852 -0.91732 D39 1.25958 0.00079 0.01517 0.01225 0.02742 1.28700 D40 -0.82555 0.00049 0.01394 0.01034 0.02428 -0.80127 D41 -2.92479 0.00043 0.01470 0.00815 0.02285 -2.90193 D42 -2.98036 -0.00017 0.01200 0.01222 0.02422 -2.95614 D43 1.21769 -0.00048 0.01078 0.01031 0.02109 1.23877 D44 -0.88154 -0.00054 0.01154 0.00812 0.01966 -0.86188 D45 -0.86624 0.00046 0.01317 0.01264 0.02581 -0.84042 D46 -2.95138 0.00015 0.01195 0.01073 0.02268 -2.92870 D47 1.23258 0.00009 0.01271 0.00854 0.02125 1.25383 D48 -3.08530 0.00033 0.02656 0.01934 0.04591 -3.03939 D49 0.05179 0.00010 0.02699 0.00944 0.03644 0.08823 D50 1.14282 0.00070 0.02815 0.01671 0.04485 1.18767 D51 -2.00327 0.00047 0.02858 0.00681 0.03538 -1.96789 D52 -0.97772 0.00050 0.02686 0.01927 0.04613 -0.93159 D53 2.15937 0.00027 0.02729 0.00936 0.03666 2.19603 D54 1.12697 -0.00022 -0.00428 0.00001 -0.00427 1.12270 D55 -0.97109 -0.00023 -0.00342 -0.00153 -0.00495 -0.97605 D56 -3.06552 -0.00021 -0.00509 0.00139 -0.00370 -3.06922 D57 -1.05838 0.00005 0.00043 -0.00500 -0.00457 -1.06295 D58 3.12675 0.00003 0.00129 -0.00654 -0.00525 3.12150 D59 1.03232 0.00006 -0.00039 -0.00362 -0.00400 1.02832 D60 -3.12381 0.00006 -0.00192 -0.00085 -0.00277 -3.12658 D61 1.06131 0.00004 -0.00106 -0.00239 -0.00345 1.05786 D62 -1.03312 0.00007 -0.00273 0.00053 -0.00220 -1.03531 D63 1.79209 0.00000 0.00030 -0.00182 -0.00152 1.79057 D64 -1.34362 -0.00002 0.00511 -0.01051 -0.00539 -1.34901 D65 -2.31779 -0.00004 -0.00432 0.00404 -0.00028 -2.31807 D66 0.82969 -0.00006 0.00049 -0.00464 -0.00415 0.82554 D67 -0.23479 -0.00004 -0.00035 -0.00177 -0.00212 -0.23691 D68 2.91269 -0.00006 0.00446 -0.01045 -0.00599 2.90670 D69 -0.00076 0.00023 0.00241 -0.00004 0.00238 0.00162 D70 3.13196 -0.00007 0.00066 -0.00473 -0.00405 3.12791 D71 -3.13805 0.00044 0.00200 0.00942 0.01142 -3.12663 D72 -0.00532 0.00014 0.00025 0.00473 0.00498 -0.00034 D73 -3.13509 0.00008 -0.00082 0.00481 0.00400 -3.13108 D74 0.01012 0.00025 0.00158 0.00583 0.00744 0.01756 D75 0.00228 -0.00014 -0.00041 -0.00449 -0.00490 -0.00262 D76 -3.13569 0.00004 0.00199 -0.00347 -0.00147 -3.13716 D77 3.13778 -0.00035 -0.00193 -0.00625 -0.00818 3.12960 D78 -0.00245 -0.00028 -0.00126 -0.00532 -0.00658 -0.00903 D79 0.00490 -0.00005 -0.00021 -0.00164 -0.00185 0.00305 D80 -3.13533 0.00002 0.00046 -0.00071 -0.00025 -3.13558 D81 0.00090 0.00006 0.00053 0.00125 0.00179 0.00268 D82 3.14154 0.00009 0.00047 0.00202 0.00248 -3.13916 D83 3.13879 -0.00012 -0.00194 0.00022 -0.00170 3.13708 D84 -0.00376 -0.00009 -0.00201 0.00099 -0.00101 -0.00476 D85 0.00467 0.00003 0.00067 0.00003 0.00070 0.00538 D86 3.13849 0.00005 0.00041 0.00070 0.00111 3.13960 D87 -3.13524 -0.00001 -0.00106 0.00135 0.00030 -3.13494 D88 -0.00142 0.00000 -0.00132 0.00203 0.00071 -0.00072 D89 -3.08753 -0.00008 0.00149 -0.00577 -0.00428 -3.09181 D90 0.05336 -0.00007 0.00232 -0.00664 -0.00432 0.04904 D91 0.05231 -0.00004 0.00329 -0.00715 -0.00386 0.04845 D92 -3.08998 -0.00002 0.00412 -0.00802 -0.00390 -3.09388 D93 3.14143 -0.00001 -0.00058 0.00069 0.00011 3.14153 D94 -0.00136 -0.00004 0.00033 -0.00195 -0.00163 -0.00298 D95 -0.00154 -0.00008 -0.00125 -0.00025 -0.00150 -0.00304 D96 3.13886 -0.00011 -0.00034 -0.00289 -0.00323 3.13563 D97 3.13899 0.00001 0.00043 -0.00053 -0.00010 3.13889 D98 -0.00140 0.00004 -0.00049 0.00213 0.00164 0.00024 D99 -0.00167 -0.00002 0.00050 -0.00128 -0.00079 -0.00245 D100 3.14113 0.00001 -0.00042 0.00138 0.00096 -3.14110 D101 -3.14079 0.00001 0.00060 -0.00056 0.00004 -3.14075 D102 0.00544 0.00000 0.00101 -0.00155 -0.00054 0.00490 D103 0.00150 -0.00000 -0.00023 0.00030 0.00007 0.00158 D104 -3.13546 -0.00001 0.00018 -0.00069 -0.00051 -3.13596 D105 3.14149 -0.00002 -0.00072 0.00071 -0.00001 3.14148 D106 0.00074 -0.00001 0.00014 -0.00050 -0.00036 0.00038 D107 -0.00079 -0.00000 0.00009 -0.00014 -0.00005 -0.00084 D108 -3.14154 0.00001 0.00095 -0.00134 -0.00039 3.14125 D109 -0.00123 0.00000 0.00021 -0.00024 -0.00003 -0.00126 D110 -3.14039 -0.00000 0.00014 -0.00032 -0.00018 -3.14058 D111 3.13579 0.00002 -0.00021 0.00075 0.00054 3.13633 D112 -0.00338 0.00001 -0.00028 0.00067 0.00039 -0.00299 D113 -0.00019 0.00000 0.00008 -0.00009 -0.00001 -0.00020 D114 -3.14149 0.00001 0.00031 -0.00035 -0.00004 -3.14153 D115 3.14055 -0.00001 -0.00081 0.00114 0.00034 3.14089 D116 -0.00075 -0.00000 -0.00057 0.00089 0.00031 -0.00044 D117 0.00023 -0.00000 -0.00004 0.00001 -0.00003 0.00020 D118 -3.14011 -0.00001 -0.00031 0.00030 -0.00001 -3.14011 D119 3.13941 0.00000 0.00004 0.00008 0.00012 3.13952 D120 -0.00093 0.00000 -0.00023 0.00037 0.00014 -0.00079 D121 0.00048 0.00000 -0.00010 0.00016 0.00005 0.00053 D122 3.14081 0.00000 0.00017 -0.00014 0.00003 3.14084 D123 -3.14140 -0.00000 -0.00033 0.00041 0.00008 -3.14133 D124 -0.00107 0.00000 -0.00006 0.00012 0.00005 -0.00102 Item Value Threshold Converged? Maximum Force 0.001494 0.000002 NO RMS Force 0.000316 0.000001 NO Maximum Displacement 0.228827 0.000006 NO RMS Displacement 0.041285 0.000004 NO Predicted change in Energy=-1.162286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762059 -1.458385 2.592206 2 9 0 -3.560626 -0.991865 1.733923 3 9 0 -6.954322 -0.997700 -1.499616 4 8 0 -0.808375 0.383508 -1.212438 5 7 0 -2.256173 1.997682 0.848089 6 7 0 1.600751 -1.022255 0.198347 7 7 0 -2.037337 2.788814 -0.238142 8 7 0 -3.935040 3.413218 0.834659 9 7 0 8.793109 0.610604 -1.720922 10 6 0 -1.521831 -0.149068 -0.117110 11 6 0 -0.841958 -1.503578 0.251049 12 6 0 -1.423013 0.834041 1.071886 13 6 0 -2.986412 -0.390748 -0.487479 14 6 0 -0.759721 -2.423581 -0.962633 15 6 0 0.517222 -1.309192 0.858462 16 6 0 -3.939999 -0.800108 0.444494 17 6 0 -3.442779 -0.192893 -1.793112 18 6 0 2.690791 -0.896629 1.032467 19 6 0 -5.274419 -1.010901 0.139915 20 6 0 -4.771117 -0.393563 -2.153200 21 6 0 -3.394254 2.376577 1.458524 22 6 0 2.418695 -1.096016 2.366944 23 6 0 -5.665671 -0.800890 -1.174711 24 6 0 3.999184 -0.575887 0.459092 25 6 0 -3.073586 3.617689 -0.192076 26 6 0 5.150862 -0.495485 1.259099 27 6 0 4.120277 -0.341827 -0.920518 28 6 0 6.381666 -0.190644 0.706217 29 6 0 5.346508 -0.036781 -1.485816 30 6 0 6.489871 0.041833 -0.675291 31 6 0 7.753973 0.354079 -1.249783 32 1 0 -1.481674 -1.964888 1.011352 33 1 0 -0.383309 1.157761 1.175290 34 1 0 -1.744411 0.376899 2.008583 35 1 0 -0.113608 -1.987638 -1.726033 36 1 0 -1.750639 -2.583447 -1.395055 37 1 0 -0.349594 -3.394699 -0.677289 38 1 0 -1.057678 1.322357 -1.284625 39 1 0 -2.721266 0.121645 -2.539434 40 1 0 -5.978545 -1.323687 0.900743 41 1 0 -5.113625 -0.239136 -3.169784 42 1 0 -3.770246 1.880982 2.342983 43 1 0 3.092835 -1.055768 3.210817 44 1 0 -3.198886 4.400573 -0.926920 45 1 0 5.086843 -0.676889 2.327372 46 1 0 3.232914 -0.403543 -1.540578 47 1 0 7.264726 -0.132132 1.333527 48 1 0 5.429425 0.142380 -2.552699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431692 0.000000 3 F 8.746301 4.687535 0.000000 4 O 4.509340 4.259998 6.305781 0.000000 5 N 4.908775 3.379896 6.046208 2.991229 0.000000 6 N 2.573747 5.385047 8.721981 3.125759 4.941462 7 N 5.821184 4.528022 6.332910 2.871427 1.361498 8 N 6.991726 4.511499 5.832761 4.811006 2.196023 9 N 9.347810 12.927438 15.830894 9.617620 11.428493 10 C 3.777679 2.879813 5.669521 1.411524 2.465644 11 C 2.838296 3.138778 6.378224 2.388309 3.822994 12 C 3.512994 2.888186 6.368931 2.408090 1.448552 13 C 4.967427 2.371854 4.139701 2.422578 2.832241 14 C 3.985511 4.143223 6.379230 2.818603 5.006561 15 C 1.757291 4.182819 7.841016 2.985141 4.315929 16 C 5.211079 1.357690 3.592318 3.735431 3.290256 17 C 6.205895 3.618317 3.614525 2.758533 3.630784 18 C 2.543298 6.291370 9.972456 4.350001 5.734413 19 C 6.530929 2.340579 2.347405 4.870194 4.320057 20 C 7.366732 4.114970 2.357655 4.146347 4.588107 21 C 5.767765 3.383775 5.728039 4.218191 1.345891 22 C 1.710701 6.013638 10.139695 5.041324 5.807950 23 C 7.479149 3.595530 1.343474 4.999754 4.852668 24 C 3.975923 7.677823 11.135249 5.179486 6.775255 25 C 6.944849 5.019430 6.170218 4.078265 2.091537 26 C 4.686784 8.738529 12.425708 6.511039 7.826173 27 C 4.986337 8.152600 11.109108 4.990284 7.018575 28 C 6.061692 10.027329 13.541257 7.463751 8.911856 29 C 6.298285 9.519241 12.338313 6.175270 8.208953 30 C 6.762768 10.386787 13.509496 7.325958 9.090617 31 C 8.181245 11.778549 14.772396 8.562480 10.358838 32 H 2.791053 2.406434 6.098385 3.303565 4.040850 33 H 3.188062 3.876636 7.414806 2.545858 2.078497 34 H 3.160898 2.290762 6.429631 3.354279 2.058054 35 H 4.437802 4.984455 6.915679 2.523652 5.205715 36 H 4.845375 3.949644 5.440942 3.118338 5.125817 37 H 3.959126 4.679560 7.074196 3.843399 5.919425 38 H 5.106250 4.553241 6.340292 0.974064 2.537897 39 H 6.400295 4.495109 4.500324 2.342786 3.900145 40 H 6.950894 2.578881 2.611539 5.840438 4.989019 41 H 8.319300 5.198534 2.598662 4.770122 5.414026 42 H 5.635181 2.944171 5.761139 4.863756 2.130902 43 H 2.444851 6.815705 11.096707 6.070925 6.596812 44 H 7.899412 6.024063 6.600958 4.683255 3.132610 45 H 4.402798 8.673529 12.638766 6.957606 7.953709 46 H 4.929272 7.564435 10.204630 4.130271 6.449937 47 H 6.754843 10.866817 14.524367 8.480730 9.768279 48 H 7.128590 10.024104 12.480623 6.384715 8.606737 6 7 8 9 10 6 N 0.000000 7 N 5.286818 0.000000 8 N 7.122029 2.267611 0.000000 9 N 7.621014 11.146380 13.281244 0.000000 10 C 3.257681 2.985220 4.406736 10.466484 0.000000 11 C 2.490235 4.482506 5.838034 10.059471 1.559637 12 C 3.654046 2.432017 3.608146 10.593340 1.545956 13 C 4.680942 3.327540 4.137403 11.886177 1.529895 14 C 2.980506 5.415371 6.883395 10.051758 2.543449 15 C 1.300815 4.951965 6.490328 8.878578 2.540741 16 C 5.550662 4.119038 4.231355 12.992736 2.566475 17 C 5.485521 3.644691 4.489046 12.262454 2.549695 18 C 1.378306 6.127979 7.906678 6.862302 4.430187 19 C 6.875428 5.005943 4.674338 14.282414 3.858852 20 C 6.820976 4.611781 4.910998 13.608212 3.842304 21 C 6.171725 2.211299 1.325247 12.718466 3.516742 22 C 2.318898 6.460231 7.940468 7.762497 4.753418 23 C 7.398322 5.189214 4.979091 14.537777 4.326061 24 C 2.453511 6.946001 8.888528 5.398327 5.567386 25 C 6.597798 1.327768 1.355764 12.336871 4.074557 26 C 3.742456 8.043541 9.900087 4.834245 6.821934 27 C 2.839517 6.941380 9.059202 4.835611 5.702280 28 C 4.879207 8.980456 10.928804 3.513980 7.946374 29 C 4.223536 8.003863 10.170262 3.514747 7.004287 30 C 5.079274 8.969407 11.060061 2.592634 8.033391 31 C 6.469430 10.140074 12.261169 1.169436 9.358239 32 H 3.324286 4.946481 5.913903 10.939362 2.138281 33 H 3.105379 2.719178 4.221127 9.638158 2.162019 34 H 4.052739 3.309216 3.923797 11.180481 2.201080 35 H 2.752131 5.359948 7.094345 9.277958 2.819941 36 H 4.025923 5.502892 6.760415 11.021741 2.758930 37 H 3.193599 6.424730 7.841501 10.035968 3.496007 38 H 3.842351 2.050695 4.140323 9.886099 1.934843 39 H 5.242498 3.588522 4.867463 11.553783 2.716539 40 H 7.617739 5.808859 5.159316 15.126678 4.719964 41 H 7.552511 5.217907 5.546558 14.007802 4.714649 42 H 6.471155 3.238725 2.156374 13.265258 3.902375 43 H 3.361906 7.279751 8.660773 7.719584 5.761279 44 H 7.328697 2.102708 2.149407 12.601676 4.916049 45 H 4.099374 8.327478 10.017561 5.637618 7.066021 46 H 2.463863 6.297859 8.461027 5.654802 4.969770 47 H 5.844790 9.875750 11.758110 3.495321 8.905516 48 H 4.856272 8.253079 10.481688 3.496492 7.371363 11 12 13 14 15 11 C 0.000000 12 C 2.544771 0.000000 13 C 2.526360 2.525063 0.000000 14 C 1.525186 3.897605 3.052267 0.000000 15 C 1.501367 2.898880 3.864006 2.487736 0.000000 16 C 3.182790 3.065825 1.394804 3.837948 4.505259 17 C 3.558196 3.652706 1.397174 3.586706 4.894749 18 C 3.668694 4.463200 5.898880 4.268260 2.219210 19 C 4.461143 4.371008 2.452181 4.857343 5.843662 20 C 4.738231 4.808117 2.441271 4.650776 6.154267 21 C 4.798731 2.532726 3.407544 5.987010 5.407829 22 C 3.908321 4.490101 6.153073 4.790704 2.436507 23 C 5.078855 5.071522 2.796235 5.171697 6.528424 24 C 4.933614 5.635924 7.051867 5.299288 3.580684 25 C 5.603918 3.474290 4.020252 6.514957 6.186411 26 C 6.160057 6.709584 8.323264 6.602169 4.721573 27 C 5.229341 6.006697 7.120038 5.305644 4.133107 28 C 7.356067 7.880147 9.445943 7.666191 5.972105 29 C 6.592822 7.288798 8.399971 6.576972 5.516944 30 C 7.549975 8.142110 9.488010 7.662729 6.312702 31 C 8.921514 9.478269 10.793134 8.959957 7.718921 32 H 1.095493 2.800198 2.643605 2.151333 2.109241 33 H 2.854348 1.093833 3.455260 4.187888 2.645220 34 H 2.727552 1.090723 2.891742 4.200051 3.046418 35 H 2.161865 4.183870 3.512418 1.091003 2.745514 36 H 2.168289 4.227571 2.675585 1.092915 3.441693 37 H 2.163463 4.700434 4.001569 1.092106 2.731161 38 H 3.223467 2.434146 2.700034 3.771540 3.741414 39 H 3.736301 3.903153 2.131518 3.579404 4.907218 40 H 5.180636 5.043605 3.427885 5.649607 6.495920 41 H 5.616765 5.723993 3.426775 5.347878 7.005584 42 H 4.940273 2.867276 3.713040 6.206417 5.546475 43 H 4.944022 5.342217 7.146809 5.842156 3.497368 44 H 6.465425 4.457477 4.816120 7.247060 7.042617 45 H 6.336024 6.799807 8.554689 6.932343 4.841378 46 H 4.585257 5.480350 6.307868 4.511730 3.735047 47 H 8.292825 8.745213 10.414834 8.655336 6.865856 48 H 7.064023 7.782796 8.681916 6.886072 6.154090 16 17 18 19 20 16 C 0.000000 17 C 2.371248 0.000000 18 C 6.657508 6.789685 0.000000 19 C 1.384875 2.785792 8.015877 0.000000 20 C 2.757544 1.390832 8.129060 2.427508 0.000000 21 C 3.378967 4.144595 6.922657 4.092525 4.755416 22 C 6.649539 7.244209 1.376452 8.009426 8.521651 23 C 2.366383 2.386069 8.643567 1.387596 1.386933 24 C 7.942363 7.784723 1.464079 9.289286 9.152895 25 C 4.546737 4.149718 7.423383 5.135926 4.776794 26 C 9.132368 9.124594 2.502844 10.497844 10.492847 27 C 8.187878 7.614684 2.483019 9.478001 8.976584 28 C 10.342956 10.137375 3.771924 11.698626 11.515294 29 C 9.515670 8.796042 3.759510 10.788698 10.145887 30 C 10.523544 9.998107 4.269679 11.839398 11.365898 31 C 11.872309 11.223263 5.692868 13.173209 12.579865 32 H 2.778742 3.853689 4.307098 4.006796 4.827410 33 H 4.125210 4.471692 3.700136 5.449592 5.721739 34 H 2.941484 4.202618 4.716534 4.228341 5.203364 35 H 4.556610 3.782722 4.082190 5.574025 4.941248 36 H 3.370095 2.955763 5.335215 4.152838 3.807054 37 H 4.569607 4.589598 4.290404 5.532108 5.543914 38 H 3.975234 2.871106 4.933947 5.025367 4.181917 39 H 3.352427 1.084671 6.563972 3.870421 2.148605 40 H 2.153594 3.868547 8.680848 1.082814 3.413148 41 H 3.841236 2.165431 8.888201 3.402291 1.083791 42 H 3.289577 4.638477 7.153850 3.934340 5.137213 43 H 7.561657 8.276358 2.220849 8.913102 9.542165 44 H 5.429282 4.680781 8.160137 5.893219 5.192246 45 H 9.221946 9.485098 2.732422 10.594918 10.832135 46 H 7.453084 6.683788 2.675368 8.692966 8.027447 47 H 11.259771 11.154829 4.647146 12.626445 12.533440 48 H 9.882184 8.910969 4.629586 11.097410 10.222420 21 22 23 24 25 21 C 0.000000 22 C 6.831874 0.000000 23 C 4.710579 8.831047 0.000000 24 C 8.023643 2.531478 9.804558 0.000000 25 C 2.089897 7.676766 5.216159 8.248283 0.000000 26 C 9.017069 3.008770 11.091171 1.404578 9.309439 27 C 8.337730 3.777776 9.800006 1.404553 8.243789 28 C 10.135345 4.391225 12.208547 2.426047 10.232894 29 C 9.533853 4.953567 11.043039 2.426640 9.269675 30 C 10.377868 5.208106 12.194950 2.805695 10.221543 31 C 11.649395 6.606715 13.469463 4.228892 11.358077 32 H 4.765107 4.219650 4.862056 5.681032 5.928540 33 H 3.260602 3.788242 6.104273 4.767046 3.893395 34 H 2.650143 4.430503 5.186215 6.024750 4.136704 35 H 6.320635 4.894896 5.704185 4.866505 6.521824 36 H 5.953673 5.809340 4.307382 6.366209 6.453792 37 H 6.865805 4.713251 5.935987 5.305557 7.538511 38 H 3.754442 5.591749 5.074825 5.675891 3.244394 39 H 4.639106 7.209330 3.373878 7.392034 4.225700 40 H 4.547707 8.527322 2.163034 10.015455 5.835258 41 H 5.587435 9.387515 2.144910 9.814552 5.282386 42 H 1.081320 6.867756 4.812405 8.363569 3.150875 43 H 7.545452 1.080835 9.798430 2.936622 8.452551 44 H 3.134497 8.521692 5.762087 8.859932 1.081019 45 H 9.055803 2.701156 11.309134 2.164180 9.559477 46 H 7.787365 4.051074 8.914962 2.148384 7.600046 47 H 10.950941 5.047875 13.188391 3.409592 11.102671 48 H 9.946802 5.899238 11.220060 3.410627 9.484276 26 27 28 29 30 26 C 0.000000 27 C 2.415874 0.000000 28 C 1.383288 2.789803 0.000000 29 C 2.789847 1.384289 2.429040 0.000000 30 C 2.413197 2.412946 1.405104 1.403713 0.000000 31 C 3.713816 3.714357 2.450690 2.450382 1.423198 32 H 6.797872 6.143965 8.066794 7.521802 8.391497 33 H 5.776443 5.188782 6.913980 6.429558 7.204898 34 H 6.990535 6.594753 8.249327 7.916002 8.667113 35 H 6.233152 4.613386 7.164748 5.803138 6.987757 36 H 7.683413 6.302198 8.733569 7.540771 8.678488 37 H 6.512301 5.418389 7.582212 6.661449 7.654283 38 H 6.951335 5.450991 7.848342 6.549911 7.679618 39 H 8.762426 7.045737 9.669289 8.137825 9.398215 40 H 11.165932 10.308601 12.413559 11.645111 12.641595 41 H 11.182147 9.504456 12.131259 10.596748 11.871923 42 H 9.295621 8.823359 10.489612 10.072373 10.851840 43 H 2.891124 4.316628 4.223491 5.308082 5.276971 44 H 9.923122 8.721269 10.748646 9.645010 10.627038 45 H 1.085455 3.405188 2.130997 3.875250 3.391318 46 H 3.394874 1.084296 3.874023 2.145878 3.399243 47 H 2.146156 3.874564 1.084775 3.411355 2.160096 48 H 3.874826 2.147635 3.411481 1.084995 2.158545 31 32 33 34 35 31 C 0.000000 32 H 9.787110 0.000000 33 H 8.528906 3.314244 0.000000 34 H 10.041751 2.558802 1.776716 0.000000 35 H 8.222486 3.060294 4.287650 4.711466 0.000000 36 H 9.949261 2.499150 4.740558 4.510924 1.773247 37 H 8.947005 2.485453 4.915086 4.835740 1.770698 38 H 8.864760 4.032030 2.555982 3.494383 3.470185 39 H 10.556887 4.300964 4.509850 4.658740 3.451171 40 H 14.000775 4.543701 6.126959 4.695444 6.460516 41 H 13.023570 5.800964 6.573193 6.208590 5.490159 42 H 12.167457 4.669209 3.654845 2.545210 6.700307 43 H 6.603849 5.156576 4.596374 5.186217 5.960045 44 H 11.680902 6.872031 4.781484 5.188702 7.139101 45 H 4.579576 6.821749 5.883519 6.919402 6.722562 46 H 4.593313 5.583680 4.784420 6.162743 3.707150 47 H 2.673809 8.942164 7.757661 9.048722 8.200220 48 H 2.673188 8.056446 6.979740 8.504364 5.995462 36 37 38 39 40 36 H 0.000000 37 H 1.770944 0.000000 38 H 3.968336 4.808415 0.000000 39 H 3.093419 4.632179 2.404950 0.000000 40 H 4.973216 6.201964 5.999359 4.953147 0.000000 41 H 4.467117 6.234268 4.737382 2.500176 4.300410 42 H 6.163024 6.975364 4.563948 5.294678 4.150487 43 H 6.856172 5.695462 6.564391 8.261686 9.364729 44 H 7.147944 8.303436 3.766714 4.597559 6.620726 45 H 8.015147 6.780069 7.402611 9.235260 11.175707 46 H 5.441411 4.746225 4.631784 6.060181 9.573802 47 H 9.732980 8.524412 8.844923 10.713742 13.303809 48 H 7.766825 7.030302 6.714377 8.150728 12.009054 41 42 43 44 45 41 H 0.000000 42 H 6.057241 0.000000 43 H 10.427125 7.515285 0.000000 44 H 5.497596 4.167380 9.299369 0.000000 45 H 11.595684 9.219054 2.213615 10.248138 0.000000 46 H 8.505648 8.327385 4.797997 8.051345 4.298001 47 H 13.172503 11.262425 4.667119 11.625068 2.455130 48 H 10.567982 10.565244 6.333508 9.758233 4.960207 46 47 48 46 H 0.000000 47 H 4.958795 0.000000 48 H 2.479331 4.306558 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2940358 0.0605900 0.0593630 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8358465624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= -0.003579 0.006870 0.004986 Rot= 1.000000 -0.000301 -0.000087 0.000447 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2747 1496. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1634 1469. Error on total polarization charges = 0.00859 SCF Done: E(RM06L) = -1795.28670047 A.U. after 11 cycles NFock= 11 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 -0.000278227 -0.000001045 -0.000104064 2 9 -0.000158650 -0.000505509 0.000052556 3 9 -0.000017873 -0.000048292 0.000011591 4 8 -0.000054302 0.000078327 0.000132932 5 7 0.000305100 0.000794309 -0.000461996 6 7 0.000312441 0.000086316 0.000073987 7 7 0.000874093 -0.000902825 -0.000462135 8 7 -0.000652034 0.000177624 0.000369938 9 7 -0.000263232 -0.000070610 0.000076403 10 6 -0.000214170 -0.000137754 0.000322091 11 6 0.000019507 0.000531849 -0.000647359 12 6 0.000337675 0.000206655 -0.000031443 13 6 0.000024698 0.000192929 -0.000503167 14 6 0.000082197 0.000207743 0.000071414 15 6 0.000305862 0.000013307 0.000303880 16 6 0.000035436 -0.000026894 -0.000121045 17 6 0.000368049 -0.000288065 0.000427292 18 6 -0.000209714 0.000035287 -0.000427433 19 6 -0.000152171 -0.000001666 -0.000182433 20 6 -0.000201650 -0.000068926 0.000124461 21 6 0.000010115 0.000980351 -0.000827307 22 6 -0.000099517 -0.000086547 0.000089231 23 6 0.000088917 0.000107756 -0.000017493 24 6 -0.000025738 0.000013110 -0.000307215 25 6 -0.000049663 -0.001139806 0.001383989 26 6 -0.000221680 0.000067248 -0.000358127 27 6 -0.000273851 -0.000204366 0.000658425 28 6 -0.000185320 0.000023193 -0.000445534 29 6 0.000261799 -0.000019153 0.000433741 30 6 -0.000000685 -0.000030144 0.000095394 31 6 0.000678339 0.000185399 -0.000185197 32 1 -0.000369509 -0.000110303 0.000281030 33 1 0.000063931 -0.000027485 -0.000107175 34 1 0.000172402 0.000169630 -0.000066053 35 1 -0.000014268 0.000046897 0.000046607 36 1 -0.000084227 0.000023212 0.000002069 37 1 0.000069675 -0.000044048 -0.000012799 38 1 -0.000258577 -0.000287531 0.000179507 39 1 0.000166002 0.000064252 -0.000007852 40 1 0.000007372 0.000021525 -0.000049313 41 1 0.000012081 0.000011169 0.000087828 42 1 -0.000200705 0.000010108 -0.000054517 43 1 -0.000069720 0.000004086 -0.000041008 44 1 -0.000033457 -0.000052255 0.000113648 45 1 -0.000041296 -0.000013190 0.000096861 46 1 -0.000241433 -0.000029661 0.000036975 47 1 0.000083820 0.000032540 -0.000119204 48 1 0.000092157 0.000011254 0.000068018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383989 RMS 0.000308764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001202166 RMS 0.000287811 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= -5.73D-05 DEPred=-1.16D-04 R= 4.93D-01 Trust test= 4.93D-01 RLast= 1.36D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00240 0.00261 0.00436 0.00682 0.00753 Eigenvalues --- 0.01057 0.01196 0.01262 0.01435 0.01605 Eigenvalues --- 0.01673 0.01711 0.01758 0.01762 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02148 0.02164 0.02171 0.02173 0.02186 Eigenvalues --- 0.02208 0.02212 0.02215 0.02229 0.02235 Eigenvalues --- 0.02257 0.02260 0.02271 0.02333 0.02407 Eigenvalues --- 0.02462 0.02520 0.02550 0.03842 0.04566 Eigenvalues --- 0.04867 0.05278 0.05375 0.05645 0.05682 Eigenvalues --- 0.05822 0.06437 0.07062 0.09235 0.12565 Eigenvalues --- 0.14031 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16157 0.16874 Eigenvalues --- 0.16929 0.18264 0.19471 0.21543 0.22032 Eigenvalues --- 0.22281 0.22563 0.23303 0.23627 0.23854 Eigenvalues --- 0.23897 0.24457 0.24647 0.24733 0.24844 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26245 0.26856 0.28439 0.28756 0.29465 Eigenvalues --- 0.29782 0.30797 0.32463 0.33208 0.34228 Eigenvalues --- 0.34321 0.34451 0.34554 0.34717 0.34907 Eigenvalues --- 0.35204 0.35355 0.35378 0.35419 0.35477 Eigenvalues --- 0.35567 0.35666 0.35760 0.35896 0.35928 Eigenvalues --- 0.36506 0.38546 0.41407 0.41654 0.42221 Eigenvalues --- 0.42629 0.43017 0.43917 0.45022 0.45462 Eigenvalues --- 0.46677 0.46714 0.46883 0.47081 0.47286 Eigenvalues --- 0.47585 0.47990 0.48390 0.49269 0.50959 Eigenvalues --- 0.52102 0.52647 0.54585 0.55348 0.58692 Eigenvalues --- 0.60882 0.64000 1.22027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-9.24675434D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48707 0.33527 0.17766 Iteration 1 RMS(Cart)= 0.01803763 RMS(Int)= 0.00007605 Iteration 2 RMS(Cart)= 0.00013634 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32080 -0.00025 0.00129 -0.00204 -0.00076 3.32004 R2 3.23276 0.00009 0.00124 -0.00137 -0.00013 3.23263 R3 2.56566 0.00008 0.00111 -0.00132 -0.00021 2.56545 R4 2.53880 0.00002 -0.00165 0.00207 0.00042 2.53922 R5 2.66739 -0.00048 -0.00150 0.00117 -0.00034 2.66706 R6 1.84071 -0.00023 -0.00009 -0.00005 -0.00014 1.84058 R7 2.57286 -0.00103 -0.00048 -0.00049 -0.00097 2.57189 R8 2.73737 -0.00025 -0.00093 0.00098 0.00005 2.73742 R9 2.54336 0.00041 0.00106 -0.00080 0.00025 2.54362 R10 2.45818 -0.00016 -0.00131 0.00148 0.00016 2.45835 R11 2.60462 -0.00061 -0.00088 0.00036 -0.00052 2.60410 R12 2.50912 0.00027 0.00034 -0.00012 0.00022 2.50934 R13 2.50435 -0.00091 -0.00159 0.00105 -0.00055 2.50381 R14 2.56202 -0.00025 -0.00068 0.00044 -0.00024 2.56178 R15 2.20991 -0.00028 -0.00036 0.00032 -0.00004 2.20987 R16 2.94729 -0.00086 0.00010 -0.00196 -0.00186 2.94543 R17 2.92143 0.00007 0.00024 -0.00047 -0.00023 2.92120 R18 2.89108 -0.00004 -0.00020 0.00024 0.00004 2.89112 R19 2.88218 -0.00023 -0.00026 -0.00005 -0.00030 2.88188 R20 2.83717 -0.00018 -0.00038 0.00008 -0.00030 2.83687 R21 2.07018 0.00046 0.00094 -0.00061 0.00033 2.07051 R22 2.06704 0.00004 0.00022 -0.00019 0.00003 2.06707 R23 2.06117 -0.00018 0.00011 -0.00022 -0.00011 2.06106 R24 2.63580 0.00031 -0.00038 0.00085 0.00047 2.63627 R25 2.64028 -0.00055 -0.00040 -0.00009 -0.00049 2.63978 R26 2.06170 -0.00003 -0.00025 0.00034 0.00008 2.06178 R27 2.06531 0.00007 0.00018 -0.00014 0.00003 2.06534 R28 2.06378 0.00006 0.00009 -0.00001 0.00008 2.06386 R29 2.61703 0.00016 -0.00010 0.00031 0.00021 2.61725 R30 2.62829 0.00010 -0.00023 0.00040 0.00017 2.62846 R31 2.04973 0.00013 0.00022 -0.00012 0.00010 2.04983 R32 2.60112 0.00022 0.00003 0.00024 0.00027 2.60138 R33 2.76671 -0.00015 0.00000 -0.00025 -0.00025 2.76646 R34 2.62218 -0.00022 0.00020 -0.00053 -0.00032 2.62185 R35 2.04622 -0.00004 -0.00001 -0.00007 -0.00007 2.04615 R36 2.62092 -0.00025 0.00009 -0.00042 -0.00033 2.62059 R37 2.04807 -0.00009 0.00001 -0.00015 -0.00014 2.04793 R38 2.04340 0.00002 0.00029 -0.00035 -0.00006 2.04334 R39 2.04248 -0.00007 0.00001 -0.00013 -0.00012 2.04236 R40 2.65427 -0.00023 -0.00072 0.00060 -0.00012 2.65415 R41 2.65422 -0.00073 -0.00057 -0.00026 -0.00082 2.65340 R42 2.04283 -0.00011 0.00001 -0.00022 -0.00021 2.04262 R43 2.61404 0.00026 0.00011 0.00019 0.00030 2.61434 R44 2.05121 0.00010 0.00048 -0.00044 0.00004 2.05125 R45 2.61593 0.00039 0.00016 0.00027 0.00043 2.61636 R46 2.04902 0.00018 0.00023 0.00001 0.00024 2.04926 R47 2.65526 -0.00043 -0.00053 0.00010 -0.00043 2.65484 R48 2.04993 0.00000 0.00020 -0.00025 -0.00005 2.04988 R49 2.65263 -0.00021 -0.00041 0.00024 -0.00017 2.65246 R50 2.05034 -0.00006 0.00018 -0.00032 -0.00014 2.05020 R51 2.68945 0.00044 0.00088 -0.00048 0.00040 2.68985 A1 1.55782 -0.00027 -0.00088 0.00058 -0.00030 1.55752 A2 1.86691 -0.00060 -0.00008 -0.00174 -0.00181 1.86510 A3 2.09162 -0.00075 -0.00087 -0.00032 -0.00119 2.09043 A4 1.91154 0.00033 -0.00029 0.00077 0.00049 1.91202 A5 2.26847 0.00040 0.00094 -0.00061 0.00033 2.26879 A6 1.95169 -0.00005 0.00087 -0.00133 -0.00046 1.95123 A7 1.78198 -0.00100 -0.00072 -0.00145 -0.00217 1.77981 A8 1.78769 -0.00099 -0.00047 -0.00225 -0.00271 1.78497 A9 1.86557 0.00036 0.00071 -0.00230 -0.00159 1.86398 A10 1.90135 -0.00059 -0.00085 -0.00155 -0.00239 1.89896 A11 1.93437 -0.00031 -0.00107 0.00019 -0.00088 1.93349 A12 1.92077 -0.00004 0.00054 0.00026 0.00080 1.92156 A13 1.91480 -0.00046 -0.00203 0.00307 0.00104 1.91583 A14 1.92606 0.00102 0.00264 0.00023 0.00286 1.92893 A15 1.93856 -0.00002 -0.00115 0.00094 -0.00021 1.93836 A16 1.95810 -0.00011 -0.00038 -0.00064 -0.00101 1.95709 A17 1.84937 -0.00001 -0.00028 0.00066 0.00038 1.84976 A18 1.92968 0.00003 -0.00037 0.00012 -0.00025 1.92943 A19 1.90684 0.00005 0.00159 -0.00090 0.00070 1.90754 A20 1.87799 0.00007 0.00072 -0.00023 0.00049 1.87848 A21 1.93398 -0.00040 0.00033 -0.00134 -0.00100 1.93298 A22 1.90030 0.00003 -0.00003 -0.00074 -0.00077 1.89953 A23 1.87536 0.00022 0.00104 0.00003 0.00107 1.87644 A24 1.89828 -0.00012 -0.00223 0.00133 -0.00089 1.89739 A25 1.95533 0.00034 0.00095 0.00042 0.00137 1.95670 A26 1.89963 -0.00007 -0.00006 0.00026 0.00020 1.89982 A27 2.14015 0.00109 0.00164 -0.00023 0.00142 2.14157 A28 2.11361 -0.00101 -0.00156 0.00034 -0.00122 2.11239 A29 2.02934 -0.00008 -0.00004 -0.00013 -0.00017 2.02918 A30 1.92593 -0.00009 -0.00220 0.00240 0.00021 1.92613 A31 1.93285 -0.00006 0.00006 -0.00023 -0.00016 1.93269 A32 1.92700 0.00006 0.00054 -0.00041 0.00013 1.92712 A33 1.89499 0.00006 0.00062 -0.00074 -0.00011 1.89488 A34 1.89203 0.00001 0.00042 -0.00057 -0.00015 1.89188 A35 1.88999 0.00003 0.00061 -0.00053 0.00008 1.89007 A36 1.98596 0.00030 0.00010 0.00053 0.00063 1.98658 A37 2.11098 0.00002 0.00053 -0.00071 -0.00017 2.11081 A38 2.18625 -0.00032 -0.00065 0.00019 -0.00046 2.18579 A39 2.07716 0.00043 0.00020 0.00056 0.00076 2.07792 A40 2.04499 -0.00031 -0.00014 -0.00045 -0.00058 2.04441 A41 2.16094 -0.00012 -0.00004 -0.00012 -0.00015 2.16079 A42 2.13349 0.00013 -0.00003 0.00026 0.00022 2.13371 A43 2.05643 -0.00018 -0.00199 0.00216 0.00018 2.05661 A44 2.09324 0.00005 0.00203 -0.00242 -0.00039 2.09285 A45 2.00114 -0.00003 -0.00041 0.00045 0.00004 2.00118 A46 2.08257 -0.00046 -0.00124 0.00047 -0.00077 2.08179 A47 2.19948 0.00049 0.00165 -0.00092 0.00074 2.20021 A48 2.04544 0.00008 0.00051 -0.00042 0.00009 2.04552 A49 2.11299 -0.00001 0.00020 -0.00024 -0.00005 2.11295 A50 2.12475 -0.00007 -0.00070 0.00066 -0.00004 2.12471 A51 2.06658 0.00006 0.00059 -0.00063 -0.00003 2.06655 A52 2.12247 -0.00002 0.00049 -0.00062 -0.00012 2.12235 A53 2.09413 -0.00004 -0.00109 0.00124 0.00016 2.09429 A54 1.93024 0.00046 0.00055 0.00077 0.00132 1.93156 A55 2.13647 -0.00006 -0.00041 0.00047 0.00006 2.13653 A56 2.21639 -0.00040 -0.00011 -0.00128 -0.00139 2.21500 A57 1.92813 0.00004 0.00032 -0.00023 0.00010 1.92823 A58 2.10492 -0.00004 0.00043 -0.00072 -0.00029 2.10463 A59 2.25011 0.00001 -0.00075 0.00095 0.00020 2.25031 A60 2.06850 -0.00000 0.00039 -0.00049 -0.00009 2.06840 A61 2.08412 0.00007 0.00060 -0.00055 0.00005 2.08416 A62 2.13057 -0.00007 -0.00099 0.00104 0.00005 2.13062 A63 2.12027 0.00051 0.00116 -0.00021 0.00095 2.12121 A64 2.09235 -0.00038 -0.00114 0.00054 -0.00060 2.09175 A65 2.07057 -0.00013 -0.00002 -0.00033 -0.00035 2.07022 A66 2.01310 0.00120 0.00092 0.00210 0.00303 2.01613 A67 2.11645 -0.00054 -0.00026 -0.00106 -0.00132 2.11513 A68 2.15360 -0.00066 -0.00067 -0.00103 -0.00170 2.15190 A69 2.11125 0.00009 0.00008 0.00012 0.00020 2.11145 A70 2.09743 -0.00008 -0.00064 0.00057 -0.00008 2.09736 A71 2.07449 -0.00001 0.00056 -0.00068 -0.00012 2.07438 A72 2.11088 -0.00001 -0.00064 0.00074 0.00010 2.11098 A73 2.07334 -0.00017 -0.00141 0.00115 -0.00027 2.07308 A74 2.09896 0.00018 0.00205 -0.00189 0.00016 2.09913 A75 2.09204 0.00018 0.00065 -0.00036 0.00028 2.09232 A76 2.10026 0.00007 0.00079 -0.00063 0.00015 2.10041 A77 2.09089 -0.00024 -0.00143 0.00100 -0.00044 2.09045 A78 2.09217 0.00028 0.00128 -0.00086 0.00042 2.09259 A79 2.10091 -0.00004 0.00022 -0.00026 -0.00005 2.10087 A80 2.09011 -0.00024 -0.00149 0.00112 -0.00037 2.08973 A81 2.08947 -0.00042 -0.00135 0.00070 -0.00066 2.08881 A82 2.09622 0.00017 0.00037 -0.00006 0.00031 2.09654 A83 2.09749 0.00025 0.00098 -0.00064 0.00034 2.09784 A84 3.14073 0.00009 0.00053 0.00141 0.00194 3.14266 A85 3.14157 0.00003 0.00034 0.00005 0.00039 3.14196 D1 0.00729 0.00000 -0.00025 0.00038 0.00014 0.00742 D2 -3.13250 0.00005 0.00284 -0.00160 0.00124 -3.13126 D3 -0.00680 -0.00000 0.00022 -0.00048 -0.00027 -0.00707 D4 3.14146 -0.00001 0.00049 -0.00109 -0.00060 3.14086 D5 -2.86875 -0.00021 0.00281 -0.00389 -0.00108 -2.86983 D6 -0.79385 -0.00037 0.00339 -0.00569 -0.00230 -0.79615 D7 1.32853 0.00030 0.00544 -0.00631 -0.00087 1.32765 D8 3.00905 0.00004 -0.00118 0.00135 0.00016 3.00922 D9 0.01441 0.00007 0.00009 0.00242 0.00251 0.01692 D10 -1.03981 0.00033 0.00128 0.00547 0.00675 -1.03307 D11 1.04725 -0.00004 -0.00127 0.00583 0.00456 1.05181 D12 3.10198 0.00001 -0.00078 0.00576 0.00497 3.10695 D13 1.92071 0.00025 -0.00046 0.00429 0.00383 1.92453 D14 -2.27541 -0.00012 -0.00301 0.00465 0.00164 -2.27378 D15 -0.22069 -0.00007 -0.00252 0.00458 0.00205 -0.21864 D16 -0.02141 -0.00008 0.00011 -0.00258 -0.00248 -0.02388 D17 3.13328 -0.00015 -0.00286 0.00089 -0.00197 3.13131 D18 -2.99650 0.00009 0.00177 -0.00142 0.00035 -2.99614 D19 0.15819 0.00002 -0.00119 0.00205 0.00086 0.15905 D20 -0.00554 -0.00000 0.00020 -0.00016 0.00004 -0.00550 D21 3.13416 -0.00005 -0.00304 0.00192 -0.00112 3.13304 D22 0.00012 0.00000 -0.00003 -0.00023 -0.00026 -0.00014 D23 3.14053 0.00001 0.00027 -0.00001 0.00026 3.14078 D24 -0.00329 -0.00006 -0.00030 -0.00159 -0.00189 -0.00518 D25 3.12921 -0.00003 -0.00047 -0.00023 -0.00071 3.12850 D26 0.01787 0.00002 -0.00027 0.00145 0.00118 0.01905 D27 -3.13756 0.00010 0.00286 -0.00220 0.00066 -3.13690 D28 -0.00894 0.00003 0.00036 0.00015 0.00051 -0.00843 D29 -3.14123 -0.00001 0.00054 -0.00124 -0.00070 3.14125 D30 -0.94691 0.00001 0.00117 0.00754 0.00871 -0.93820 D31 1.22271 -0.00005 -0.00046 0.00794 0.00748 1.23018 D32 -3.01581 -0.00003 0.00004 0.00772 0.00776 -3.00805 D33 -3.00916 0.00053 0.00148 0.01057 0.01205 -2.99711 D34 -0.83954 0.00047 -0.00015 0.01097 0.01082 -0.82872 D35 1.20512 0.00049 0.00035 0.01075 0.01110 1.21623 D36 1.15158 -0.00041 -0.00084 0.00813 0.00729 1.15887 D37 -2.96198 -0.00047 -0.00247 0.00853 0.00606 -2.95593 D38 -0.91732 -0.00045 -0.00197 0.00831 0.00634 -0.91097 D39 1.28700 -0.00033 -0.00942 -0.00043 -0.00984 1.27716 D40 -0.80127 -0.00004 -0.00818 0.00045 -0.00773 -0.80900 D41 -2.90193 -0.00009 -0.00722 -0.00102 -0.00824 -2.91017 D42 -2.95614 -0.00026 -0.00875 -0.00395 -0.01270 -2.96884 D43 1.23877 0.00002 -0.00751 -0.00308 -0.01059 1.22818 D44 -0.86188 -0.00002 -0.00655 -0.00455 -0.01110 -0.87298 D45 -0.84042 -0.00020 -0.00921 0.00020 -0.00900 -0.84943 D46 -2.92870 0.00009 -0.00797 0.00108 -0.00689 -2.93559 D47 1.25383 0.00004 -0.00701 -0.00040 -0.00740 1.24643 D48 -3.03939 -0.00028 -0.01541 -0.00562 -0.02103 -3.06042 D49 0.08823 -0.00011 -0.01042 -0.00756 -0.01799 0.07024 D50 1.18767 -0.00025 -0.01438 -0.00481 -0.01918 1.16849 D51 -1.96789 -0.00007 -0.00939 -0.00675 -0.01614 -1.98404 D52 -0.93159 -0.00056 -0.01543 -0.00729 -0.02272 -0.95431 D53 2.19603 -0.00038 -0.01044 -0.00924 -0.01968 2.17635 D54 1.12270 -0.00007 0.00088 -0.00445 -0.00358 1.11912 D55 -0.97605 -0.00004 0.00149 -0.00496 -0.00347 -0.97951 D56 -3.06922 -0.00007 0.00034 -0.00389 -0.00355 -3.07277 D57 -1.06295 0.00007 0.00247 -0.00441 -0.00193 -1.06488 D58 3.12150 0.00010 0.00309 -0.00491 -0.00182 3.11967 D59 1.02832 0.00006 0.00193 -0.00384 -0.00190 1.02641 D60 -3.12658 -0.00006 0.00083 -0.00364 -0.00281 -3.12939 D61 1.05786 -0.00003 0.00145 -0.00415 -0.00270 1.05516 D62 -1.03531 -0.00007 0.00029 -0.00307 -0.00278 -1.03810 D63 1.79057 -0.00003 0.00087 -0.00343 -0.00256 1.78801 D64 -1.34901 0.00002 0.00433 -0.00566 -0.00132 -1.35033 D65 -2.31807 -0.00012 -0.00118 -0.00258 -0.00376 -2.32184 D66 0.82554 -0.00007 0.00228 -0.00480 -0.00253 0.82301 D67 -0.23691 -0.00000 0.00098 -0.00374 -0.00276 -0.23967 D68 2.90670 0.00005 0.00444 -0.00597 -0.00153 2.90517 D69 0.00162 -0.00019 -0.00048 -0.00146 -0.00195 -0.00033 D70 3.12791 0.00003 0.00228 -0.00157 0.00071 3.12862 D71 -3.12663 -0.00035 -0.00525 0.00039 -0.00485 -3.13147 D72 -0.00034 -0.00013 -0.00248 0.00029 -0.00219 -0.00253 D73 -3.13108 -0.00001 -0.00230 0.00226 -0.00005 -3.13113 D74 0.01756 -0.00010 -0.00333 0.00257 -0.00077 0.01679 D75 -0.00262 0.00016 0.00239 0.00043 0.00282 0.00021 D76 -3.13716 0.00008 0.00136 0.00074 0.00210 -3.13506 D77 3.12960 0.00025 0.00360 -0.00074 0.00286 3.13246 D78 -0.00903 0.00020 0.00299 -0.00078 0.00220 -0.00683 D79 0.00305 0.00002 0.00088 -0.00064 0.00024 0.00329 D80 -3.13558 -0.00003 0.00027 -0.00069 -0.00042 -3.13600 D81 0.00268 -0.00008 -0.00075 -0.00076 -0.00152 0.00117 D82 -3.13916 -0.00007 -0.00113 0.00018 -0.00095 -3.14011 D83 3.13708 0.00000 0.00028 -0.00105 -0.00078 3.13630 D84 -0.00476 0.00002 -0.00010 -0.00011 -0.00021 -0.00497 D85 0.00538 -0.00000 -0.00016 0.00051 0.00036 0.00573 D86 3.13960 0.00001 -0.00044 0.00117 0.00072 3.14032 D87 -3.13494 -0.00001 -0.00048 0.00028 -0.00020 -3.13514 D88 -0.00072 0.00001 -0.00077 0.00093 0.00017 -0.00055 D89 -3.09181 -0.00006 0.00265 -0.00589 -0.00324 -3.09505 D90 0.04904 -0.00005 0.00293 -0.00601 -0.00308 0.04596 D91 0.04845 -0.00005 0.00299 -0.00565 -0.00266 0.04579 D92 -3.09388 -0.00004 0.00326 -0.00576 -0.00250 -3.09638 D93 3.14153 -0.00002 -0.00023 -0.00033 -0.00057 3.14097 D94 -0.00298 0.00007 0.00094 0.00029 0.00122 -0.00176 D95 -0.00304 0.00003 0.00039 -0.00029 0.00010 -0.00294 D96 3.13563 0.00012 0.00155 0.00033 0.00189 3.13752 D97 3.13889 0.00005 0.00018 0.00101 0.00120 3.14009 D98 0.00024 -0.00004 -0.00099 0.00038 -0.00061 -0.00036 D99 -0.00245 0.00004 0.00056 0.00008 0.00064 -0.00182 D100 -3.14110 -0.00005 -0.00062 -0.00054 -0.00117 3.14092 D101 -3.14075 -0.00000 0.00016 -0.00015 0.00001 -3.14074 D102 0.00490 -0.00000 0.00059 -0.00076 -0.00017 0.00473 D103 0.00158 -0.00001 -0.00011 -0.00004 -0.00015 0.00143 D104 -3.13596 -0.00001 0.00032 -0.00065 -0.00033 -3.13629 D105 3.14148 -0.00000 -0.00021 0.00014 -0.00008 3.14140 D106 0.00038 0.00001 0.00023 -0.00017 0.00005 0.00043 D107 -0.00084 0.00000 0.00005 0.00003 0.00008 -0.00075 D108 3.14125 0.00001 0.00049 -0.00028 0.00021 3.14147 D109 -0.00126 0.00000 0.00008 0.00004 0.00012 -0.00114 D110 -3.14058 -0.00000 0.00014 -0.00018 -0.00005 -3.14062 D111 3.13633 0.00001 -0.00034 0.00064 0.00030 3.13663 D112 -0.00299 0.00000 -0.00029 0.00042 0.00013 -0.00285 D113 -0.00020 0.00000 0.00003 -0.00002 0.00001 -0.00019 D114 -3.14153 0.00000 0.00011 -0.00003 0.00009 -3.14144 D115 3.14089 -0.00001 -0.00042 0.00030 -0.00012 3.14076 D116 -0.00044 -0.00000 -0.00034 0.00029 -0.00005 -0.00049 D117 0.00020 -0.00000 0.00000 -0.00003 -0.00003 0.00017 D118 -3.14011 -0.00001 -0.00009 -0.00009 -0.00019 -3.14030 D119 3.13952 0.00000 -0.00005 0.00019 0.00014 3.13966 D120 -0.00079 -0.00000 -0.00014 0.00013 -0.00002 -0.00081 D121 0.00053 -0.00000 -0.00006 0.00002 -0.00004 0.00049 D122 3.14084 0.00000 0.00004 0.00008 0.00012 3.14096 D123 -3.14133 -0.00000 -0.00014 0.00003 -0.00011 -3.14144 D124 -0.00102 0.00000 -0.00005 0.00009 0.00004 -0.00097 Item Value Threshold Converged? Maximum Force 0.001202 0.000002 NO RMS Force 0.000288 0.000001 NO Maximum Displacement 0.099039 0.000006 NO RMS Displacement 0.018038 0.000004 NO Predicted change in Energy=-4.629732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754226 -1.464475 2.590988 2 9 0 -3.553002 -1.044275 1.729541 3 9 0 -6.962850 -0.998853 -1.486042 4 8 0 -0.815946 0.373497 -1.216288 5 7 0 -2.237273 2.000617 0.839109 6 7 0 1.596584 -1.025476 0.198702 7 7 0 -2.013218 2.779368 -0.254337 8 7 0 -3.901654 3.434451 0.821091 9 7 0 8.784346 0.625287 -1.717046 10 6 0 -1.525514 -0.156522 -0.117430 11 6 0 -0.845100 -1.510529 0.247403 12 6 0 -1.416501 0.829220 1.068331 13 6 0 -2.991770 -0.396061 -0.482613 14 6 0 -0.758624 -2.425761 -0.969385 15 6 0 0.512662 -1.314987 0.857217 16 6 0 -3.939317 -0.826343 0.446465 17 6 0 -3.455087 -0.177971 -1.782282 18 6 0 2.684588 -0.898027 1.034746 19 6 0 -5.274623 -1.036032 0.144513 20 6 0 -4.784778 -0.375817 -2.139268 21 6 0 -3.369871 2.396228 1.449434 22 6 0 2.410374 -1.098318 2.368799 23 6 0 -5.673146 -0.802963 -1.163848 24 6 0 3.992743 -0.573991 0.463017 25 6 0 -3.040092 3.620054 -0.208966 26 6 0 5.143356 -0.487296 1.263792 27 6 0 4.114590 -0.342765 -0.916560 28 6 0 6.373762 -0.179247 0.711404 29 6 0 5.340509 -0.034468 -1.481331 30 6 0 6.482940 0.050376 -0.670275 31 6 0 7.746625 0.366135 -1.244282 32 1 0 -1.485422 -1.975391 1.005283 33 1 0 -0.373487 1.143040 1.169046 34 1 0 -1.741436 0.379440 2.007301 35 1 0 -0.114124 -1.984552 -1.731183 36 1 0 -1.748799 -2.588067 -1.402644 37 1 0 -0.344524 -3.396245 -0.687475 38 1 0 -1.065827 1.312171 -1.287757 39 1 0 -2.738317 0.151153 -2.526956 40 1 0 -5.973735 -1.365936 0.902675 41 1 0 -5.132574 -0.204654 -3.151286 42 1 0 -3.749228 1.911082 2.338201 43 1 0 3.082552 -1.056465 3.214075 44 1 0 -3.159148 4.398710 -0.949155 45 1 0 5.078953 -0.666104 2.332500 46 1 0 3.227919 -0.409134 -1.537351 47 1 0 7.255988 -0.115842 1.339365 48 1 0 5.423865 0.142557 -2.548459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.412581 0.000000 3 F 8.740266 4.687120 0.000000 4 O 4.509870 4.263738 6.304010 0.000000 5 N 4.901532 3.434440 6.060876 2.982004 0.000000 6 N 2.573969 5.372341 8.723702 3.127238 4.926035 7 N 5.810751 4.574598 6.347512 2.854300 1.360984 8 N 6.986361 4.583211 5.860714 4.800203 2.196900 9 N 9.349282 12.918071 15.832415 9.616639 11.397436 10 C 3.774055 2.882727 5.669854 1.411345 2.464714 11 C 2.837668 3.121996 6.379146 2.385958 3.823141 12 C 3.505935 2.917502 6.374061 2.405791 1.448579 13 C 4.961957 2.372506 4.140012 2.421717 2.839063 14 C 3.986106 4.123258 6.387129 2.810710 5.004985 15 C 1.756890 4.166996 7.840541 2.985900 4.307633 16 C 5.199571 1.357577 3.592506 3.736283 3.323075 17 C 6.204748 3.618421 3.614694 2.754910 3.619531 18 C 2.543433 6.277871 9.971840 4.351742 5.715342 19 C 6.520417 2.340163 2.347381 4.870150 4.350770 20 C 7.364854 4.114826 2.357727 4.143066 4.583443 21 C 5.763363 3.456741 5.749182 4.209519 1.346025 22 C 1.710633 5.997785 10.135434 5.042641 5.791716 23 C 7.473119 3.595128 1.343695 4.997920 4.865915 24 C 3.976080 7.665736 11.135724 5.180857 6.751530 25 C 6.934625 5.077090 6.193001 4.062223 2.089391 26 C 4.688367 8.726614 12.425115 6.511915 7.800240 27 C 4.985295 8.141617 11.111455 4.991297 6.994281 28 C 6.063318 10.016263 13.541261 7.464142 8.883583 29 C 6.297832 9.509151 12.341098 6.175647 8.182224 30 C 6.763783 10.376777 13.511315 7.326409 9.062218 31 C 8.182546 11.769216 14.774650 8.562619 10.329098 32 H 2.791329 2.380423 6.096109 3.301644 4.049881 33 H 3.176916 3.899720 7.420033 2.545149 2.077978 34 H 3.157380 2.320751 6.431663 3.353818 2.058821 35 H 4.439107 4.968562 6.923637 2.513576 5.195742 36 H 4.845275 3.930525 5.451503 3.110595 5.130310 37 H 3.960721 4.654897 7.084310 3.835731 5.919382 38 H 5.105587 4.565410 6.336800 0.973991 2.523847 39 H 6.403239 4.495612 4.500300 2.337263 3.873236 40 H 6.937260 2.578202 2.611334 5.841098 5.029799 41 H 8.319572 5.198315 2.598788 4.765685 5.400855 42 H 5.633772 3.023757 5.780997 4.858262 2.131033 43 H 2.444546 6.799600 11.090740 6.072165 6.579267 44 H 7.888222 6.079195 6.624958 4.665222 3.130270 45 H 4.405391 8.661248 12.637128 6.958771 7.928983 46 H 4.927077 7.553600 10.207947 4.131396 6.428280 47 H 6.757091 10.855805 14.523705 8.480975 9.739182 48 H 7.127552 10.014689 12.484481 6.384611 8.580271 6 7 8 9 10 6 N 0.000000 7 N 5.264290 0.000000 8 N 7.106964 2.269773 0.000000 9 N 7.619648 11.107068 13.238887 0.000000 10 C 3.256150 2.979269 4.407034 10.462467 0.000000 11 C 2.489873 4.474311 5.841615 10.057187 1.558654 12 C 3.643464 2.430761 3.608926 10.576256 1.545833 13 C 4.681169 3.330619 4.147331 11.884607 1.529916 14 C 2.978628 5.401728 6.886692 10.046699 2.542321 15 C 1.300901 4.937546 6.484185 8.877626 2.538925 16 C 5.545019 4.147546 4.277398 12.987671 2.567700 17 C 5.491988 3.627597 4.475106 12.265936 2.548616 18 C 1.378030 6.103634 7.886356 6.862936 4.427449 19 C 6.871429 5.035189 4.725254 14.278655 3.859789 20 C 6.827147 4.603227 4.905280 13.612553 3.841708 21 C 6.159388 2.211366 1.324959 12.684156 3.517562 22 C 2.318811 6.440920 7.923578 7.764822 4.749688 23 C 7.399664 5.201479 5.003384 14.538398 4.326168 24 C 2.452607 6.916009 8.861001 5.399111 5.564383 25 C 6.576162 1.327886 1.355638 12.290657 4.069994 26 C 3.742145 8.012013 9.868550 4.835292 6.818432 27 C 2.837298 6.909145 9.030335 4.835755 5.699480 28 C 4.878566 8.945809 10.892889 3.515048 7.942673 29 C 4.221562 7.968719 10.136672 3.514378 7.001243 30 C 5.078293 8.933370 11.023426 2.592821 8.030179 31 C 6.468523 10.102386 12.221404 1.169415 9.354973 32 H 3.324405 4.947014 5.927774 10.938132 2.137845 33 H 3.086294 2.718879 4.221326 9.615794 2.161260 34 H 4.048110 3.308856 3.925141 11.167958 2.201899 35 H 2.751509 5.336906 7.086966 9.273307 2.817431 36 H 4.024622 5.495260 6.771300 11.016879 2.759356 37 H 3.189632 6.411735 7.847762 10.028409 3.495068 38 H 3.842211 2.029329 4.122285 9.883420 1.933400 39 H 5.254049 3.549377 4.831441 11.560818 2.715027 40 H 7.610599 5.848754 5.229139 15.120479 4.721226 41 H 7.561596 5.198758 5.526122 14.015224 4.713542 42 H 6.463632 3.238658 2.155345 13.235890 3.905127 43 H 3.361775 7.260190 8.641402 7.723646 5.757004 44 H 7.304544 2.101951 2.148227 12.548921 4.910261 45 H 4.099895 8.298306 9.987502 5.638835 7.062635 46 H 2.460694 6.267550 8.436007 5.654749 4.967406 47 H 5.844434 9.840747 11.720331 3.496684 8.901612 48 H 4.853791 8.217419 10.447763 3.495298 7.368394 11 12 13 14 15 11 C 0.000000 12 C 2.544572 0.000000 13 C 2.526491 2.527491 0.000000 14 C 1.525025 3.896150 3.056726 0.000000 15 C 1.501209 2.892034 3.862721 2.487260 0.000000 16 C 3.175203 3.080942 1.395053 3.831394 4.497511 17 C 3.564739 3.646403 1.396913 3.603369 4.899264 18 C 3.667938 4.450106 5.897066 4.266875 2.218701 19 C 4.456053 4.383801 2.452401 4.854520 5.837674 20 C 4.743926 4.804799 2.441269 4.666992 6.158233 21 C 4.804383 2.533063 3.416525 5.993403 5.403508 22 C 3.907474 4.477900 6.148730 4.790421 2.435803 23 C 5.079597 5.075990 2.796324 5.179172 6.527718 24 C 4.932375 5.620972 7.050482 5.296821 3.579865 25 C 5.599031 3.472217 4.025717 6.506551 6.173608 26 C 6.159680 6.693514 8.320969 6.601370 4.721620 27 C 5.226567 5.992187 7.119796 5.299988 4.131027 28 C 7.355242 7.863371 9.443828 7.664386 5.971906 29 C 6.590071 7.273508 8.399706 6.571133 5.515128 30 C 7.548425 8.125916 9.487078 7.659045 6.312025 31 C 8.919906 9.461791 10.792321 8.955976 7.718334 32 H 1.095669 2.806166 2.641440 2.151832 2.109596 33 H 2.848381 1.093848 3.457197 4.178224 2.631425 34 H 2.733613 1.090665 2.892128 4.206630 3.045445 35 H 2.161903 4.177412 3.516117 1.091046 2.746086 36 H 2.168044 4.230128 2.682597 1.092933 3.441208 37 H 2.163446 4.699632 4.006369 1.092150 2.729923 38 H 3.220726 2.430507 2.697327 3.764023 3.740922 39 H 3.747336 3.890123 2.131437 3.603568 4.916407 40 H 5.172348 5.061081 3.428089 5.641385 6.486757 41 H 5.624841 5.716927 3.426586 5.368934 7.012106 42 H 4.951042 2.867859 3.722049 6.220293 5.546580 43 H 4.943052 5.329306 7.141360 5.842169 3.496562 44 H 6.457993 4.455146 4.820322 7.234385 7.027909 45 H 6.336804 6.784175 8.551862 6.933696 4.842367 46 H 4.581256 5.467516 6.308501 4.503543 3.731909 47 H 8.292476 8.728039 10.412237 8.654482 6.866066 48 H 7.060416 7.768094 8.682209 6.878438 6.151665 16 17 18 19 20 16 C 0.000000 17 C 2.371114 0.000000 18 C 6.650363 6.793359 0.000000 19 C 1.384987 2.785592 8.010032 0.000000 20 C 2.757498 1.390921 8.132558 2.427239 0.000000 21 C 3.422745 4.132524 6.905111 4.136582 4.750261 22 C 6.639873 7.244456 1.376593 8.000657 8.521437 23 C 2.366394 2.385973 8.642602 1.387425 1.386758 24 C 7.936090 7.788990 1.463947 9.284342 9.157294 25 C 4.583519 4.131893 7.398097 5.176603 4.768331 26 C 9.125673 9.127292 2.503338 10.492292 10.495765 27 C 8.182731 7.620803 2.482099 9.474377 8.983031 28 C 10.336756 10.140253 3.772426 11.693602 11.518593 29 C 9.510974 8.801913 3.759028 10.785524 10.152381 30 C 10.518516 10.002653 4.270133 11.835728 11.371062 31 C 11.867681 11.227815 5.693530 13.169955 12.585211 32 H 2.766621 3.857566 4.307037 3.997671 4.830382 33 H 4.137116 4.466728 3.679106 5.460692 5.719384 34 H 2.953100 4.196218 4.708235 4.237564 5.198690 35 H 4.551450 3.798470 4.082118 5.572134 4.956770 36 H 3.364706 2.977264 5.334044 4.151379 3.828033 37 H 4.562100 4.607764 4.287500 5.528896 5.562962 38 H 3.979663 2.858958 4.934026 5.027865 4.171927 39 H 3.352482 1.084722 6.572245 3.870272 2.148489 40 H 2.153636 3.868313 8.671963 1.082776 3.412825 41 H 3.841117 2.165375 8.894473 3.402008 1.083715 42 H 3.332911 4.629152 7.140314 3.978013 5.133226 43 H 7.551109 8.275025 2.221025 8.903090 9.540254 44 H 5.464211 4.661297 8.132684 5.933613 5.182195 45 H 9.214770 9.486808 2.733301 10.588705 10.833936 46 H 7.448414 6.691487 2.673931 8.689931 8.035343 47 H 11.253308 11.156866 4.647828 12.621040 12.535890 48 H 9.878133 8.917710 4.628802 11.094991 10.229983 21 22 23 24 25 21 C 0.000000 22 C 6.816767 0.000000 23 C 4.729603 8.826672 0.000000 24 C 8.000206 2.531959 9.804516 0.000000 25 C 2.087293 7.656075 5.235252 8.215981 0.000000 26 C 8.990228 3.010578 11.090077 1.404517 9.274058 27 C 8.313673 3.777406 9.801669 1.404117 8.209390 28 C 10.105253 4.393187 12.207932 2.426267 10.193253 29 C 9.506229 4.953884 11.044998 2.426530 9.230868 30 C 10.347660 5.209727 12.195993 2.806290 10.180547 31 C 11.616964 6.608672 13.470839 4.229697 11.314288 32 H 4.781158 4.219675 4.859707 5.680516 5.932993 33 H 3.259971 3.770011 6.108659 4.744538 3.891695 34 H 2.651499 4.421762 5.187736 6.014537 4.135205 35 H 6.317234 4.895749 5.711458 4.865239 6.503080 36 H 5.967028 5.808774 4.317884 6.364157 6.452369 37 H 6.875453 4.712828 5.945272 5.301003 7.531502 38 H 3.738451 5.591497 5.071148 5.675557 3.223017 39 H 4.609870 7.213780 3.373667 7.400874 4.182992 40 H 4.607921 8.515541 2.162824 10.007556 5.890850 41 H 5.571206 9.389678 2.144785 9.821966 5.259669 42 H 1.081289 6.855518 4.830306 8.344460 3.148257 43 H 7.527868 1.080771 9.792483 2.937609 8.430528 44 H 3.131704 8.499748 5.781322 8.824485 1.080907 45 H 9.029966 2.703597 11.307113 2.164094 9.526231 46 H 7.766709 4.049860 8.917599 2.147930 7.568813 47 H 10.919317 5.050244 13.187143 3.409788 11.061804 48 H 9.919273 5.899181 11.222960 3.410358 9.444828 26 27 28 29 30 26 C 0.000000 27 C 2.415198 0.000000 28 C 1.383447 2.789420 0.000000 29 C 2.789197 1.384519 2.428304 0.000000 30 C 2.413336 2.413358 1.404878 1.403623 0.000000 31 C 3.714268 3.715053 2.450898 2.450727 1.423407 32 H 6.798672 6.141586 8.067172 7.519559 8.390829 33 H 5.753480 5.167224 6.890810 6.407868 7.182451 34 H 6.978854 6.585103 8.236985 7.905430 8.655522 35 H 6.233197 4.608806 7.163660 5.798127 6.984820 36 H 7.682767 6.297379 8.731988 7.535605 8.675210 37 H 6.510472 5.409243 7.579004 6.652169 7.648121 38 H 6.949995 5.450992 7.846557 6.549202 7.678365 39 H 8.769159 7.056887 9.676059 8.148326 9.406859 40 H 11.157604 10.301980 12.405866 11.639090 12.635223 41 H 11.187830 9.514364 12.137413 10.606752 11.880262 42 H 9.272789 8.804143 10.463789 10.049742 10.826376 43 H 2.893868 4.317014 4.226693 5.309396 5.279764 44 H 9.884420 8.682736 10.704743 9.601065 10.580909 45 H 1.085476 3.404546 2.131083 3.874620 3.391339 46 H 3.394320 1.084422 3.873767 2.146287 3.399725 47 H 2.146370 3.874155 1.084748 3.410573 2.159603 48 H 3.874101 2.147751 3.410656 1.084919 2.158174 31 32 33 34 35 31 C 0.000000 32 H 9.786417 0.000000 33 H 8.506700 3.314790 0.000000 34 H 10.029769 2.571928 1.776807 0.000000 35 H 8.219134 3.060847 4.273222 4.713053 0.000000 36 H 9.945624 2.498570 4.735634 4.520385 1.773225 37 H 8.940482 2.487148 4.904347 4.844480 1.770674 38 H 8.863192 4.030156 2.558089 3.490537 3.459877 39 H 10.565295 4.309136 4.498521 4.648158 3.475756 40 H 13.994920 4.530665 6.142369 4.709447 6.454064 41 H 13.032123 5.806402 6.567378 6.200968 5.510860 42 H 12.139838 4.691073 3.654099 2.546890 6.704464 43 H 6.607141 5.156507 4.578665 5.175808 5.961179 44 H 11.631193 6.873889 4.779756 5.187010 7.115460 45 H 4.579887 6.823983 5.861376 6.907722 6.724572 46 H 4.594086 5.579761 4.764867 6.154746 3.699834 47 H 2.673623 8.943253 7.734513 9.035767 8.199933 48 H 2.673214 8.053138 6.959174 8.494270 5.988477 36 37 38 39 40 36 H 0.000000 37 H 1.771047 0.000000 38 H 3.961250 4.801021 0.000000 39 H 3.121946 4.658108 2.383442 0.000000 40 H 4.965701 6.191830 6.004816 4.952965 0.000000 41 H 4.493144 6.259556 4.723551 2.499771 4.300085 42 H 6.183687 6.993887 4.550485 5.271532 4.212840 43 H 6.855789 5.695745 6.563991 8.264399 9.351721 44 H 7.142113 8.291677 3.744779 4.550636 6.676999 45 H 8.016448 6.781447 7.401226 9.240775 11.166740 46 H 5.434484 4.733653 4.632650 6.073649 9.567636 47 H 9.732251 8.522729 8.842714 10.719415 13.295827 48 H 7.759917 7.018596 6.713678 8.162215 12.003799 41 42 43 44 45 41 H 0.000000 42 H 6.043547 0.000000 43 H 10.427449 7.499780 0.000000 44 H 5.471265 4.164517 9.276327 0.000000 45 H 11.600005 9.196667 2.217019 10.212145 0.000000 46 H 8.517303 8.311672 4.797522 8.015982 4.297453 47 H 13.177644 11.234806 4.670854 11.579878 2.455318 48 H 10.579337 10.542902 6.334525 9.712916 4.959502 46 47 48 46 H 0.000000 47 H 4.958513 0.000000 48 H 2.479694 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): 0.2932393 0.0607581 0.0594087 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9773094128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= -0.000285 -0.003208 0.000281 Rot= 1.000000 -0.000005 -0.000002 -0.000106 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 500. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3601 775. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1358 250. Error on total polarization charges = 0.00859 SCF Done: E(RM06L) = -1795.28673279 A.U. after 10 cycles NFock= 10 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 -0.000205738 -0.000025063 -0.000082716 2 9 0.000154731 0.000046074 0.000032316 3 9 0.000109019 0.000016253 0.000045308 4 8 0.000038690 -0.000103091 0.000014024 5 7 -0.000077134 -0.000143243 0.000006516 6 7 0.000053033 -0.000014907 0.000179966 7 7 -0.000015756 0.000115830 0.000209641 8 7 0.000150138 -0.000146096 -0.000121743 9 7 -0.000208731 -0.000055820 0.000139846 10 6 0.000094451 -0.000160037 -0.000056510 11 6 0.000041160 0.000158296 -0.000244329 12 6 -0.000101259 0.000110662 -0.000148512 13 6 0.000051730 0.000005990 -0.000169762 14 6 0.000025538 0.000109167 -0.000028203 15 6 0.000239118 -0.000151490 0.000092510 16 6 0.000045606 0.000035403 0.000056122 17 6 0.000132176 -0.000042833 0.000204886 18 6 -0.000103532 0.000089153 -0.000163586 19 6 -0.000005746 0.000026096 -0.000117035 20 6 -0.000073608 -0.000055119 0.000074262 21 6 0.000185162 0.000351384 -0.000106601 22 6 0.000059298 -0.000036140 0.000020880 23 6 -0.000146730 0.000006798 -0.000105618 24 6 0.000075545 0.000004855 -0.000101315 25 6 -0.000266873 -0.000012111 0.000082906 26 6 -0.000092225 0.000058861 -0.000252322 27 6 -0.000107681 -0.000096436 0.000199763 28 6 -0.000233825 -0.000016720 -0.000221469 29 6 0.000110343 -0.000026108 0.000340744 30 6 0.000026878 -0.000008279 0.000076540 31 6 0.000433859 0.000123795 -0.000271666 32 1 -0.000082237 -0.000110366 0.000122529 33 1 0.000011961 -0.000058696 -0.000010949 34 1 -0.000104782 -0.000054553 0.000101570 35 1 -0.000053454 0.000030006 0.000128078 36 1 -0.000115968 0.000026627 -0.000028396 37 1 0.000008939 -0.000033935 0.000009897 38 1 0.000007051 0.000075066 -0.000029887 39 1 0.000077193 -0.000010841 0.000008526 40 1 0.000004845 0.000002865 -0.000026455 41 1 -0.000009691 0.000007410 0.000039347 42 1 -0.000076642 -0.000078292 0.000036243 43 1 0.000005448 -0.000013855 -0.000026315 44 1 -0.000025374 0.000046194 -0.000002938 45 1 -0.000043247 -0.000013040 0.000101576 46 1 -0.000125271 -0.000013539 0.000043432 47 1 0.000070878 0.000020268 -0.000053436 48 1 0.000062713 0.000013559 0.000002332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433859 RMS 0.000115460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341863 RMS 0.000097798 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= -3.23D-05 DEPred=-4.63D-05 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 5.0454D-01 1.9573D-01 Trust test= 6.98D-01 RLast= 6.52D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00245 0.00289 0.00442 0.00728 0.00748 Eigenvalues --- 0.01046 0.01171 0.01264 0.01443 0.01612 Eigenvalues --- 0.01674 0.01712 0.01758 0.01777 0.01801 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 0.02252 Eigenvalues --- 0.02258 0.02267 0.02276 0.02346 0.02430 Eigenvalues --- 0.02463 0.02520 0.02560 0.03864 0.04542 Eigenvalues --- 0.04881 0.05373 0.05540 0.05642 0.05684 Eigenvalues --- 0.05924 0.06556 0.07180 0.09252 0.12647 Eigenvalues --- 0.14894 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16020 0.16090 0.16894 Eigenvalues --- 0.17051 0.18472 0.19597 0.21938 0.22144 Eigenvalues --- 0.22337 0.22692 0.23262 0.23635 0.23885 Eigenvalues --- 0.24075 0.24148 0.24688 0.24826 0.24873 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25217 Eigenvalues --- 0.25651 0.26464 0.28199 0.28791 0.29419 Eigenvalues --- 0.29970 0.31865 0.32565 0.33433 0.34180 Eigenvalues --- 0.34323 0.34489 0.34549 0.34812 0.35082 Eigenvalues --- 0.35244 0.35351 0.35379 0.35421 0.35446 Eigenvalues --- 0.35542 0.35660 0.35794 0.35896 0.35953 Eigenvalues --- 0.36469 0.38748 0.41398 0.41777 0.42222 Eigenvalues --- 0.42893 0.42988 0.44090 0.45125 0.45268 Eigenvalues --- 0.46447 0.46681 0.46896 0.47060 0.47243 Eigenvalues --- 0.47599 0.47983 0.48328 0.48811 0.50861 Eigenvalues --- 0.52297 0.52696 0.54307 0.55638 0.58146 Eigenvalues --- 0.60734 0.64086 1.22226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.49509172D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55374 0.40239 0.09996 -0.05608 Iteration 1 RMS(Cart)= 0.01377688 RMS(Int)= 0.00001898 Iteration 2 RMS(Cart)= 0.00005711 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32004 -0.00012 0.00027 -0.00078 -0.00050 3.31954 R2 3.23263 0.00017 -0.00003 0.00038 0.00035 3.23297 R3 2.56545 0.00007 0.00003 0.00001 0.00004 2.56549 R4 2.53922 -0.00012 -0.00008 0.00004 -0.00003 2.53918 R5 2.66706 0.00003 0.00034 -0.00038 -0.00004 2.66701 R6 1.84058 0.00007 0.00005 0.00000 0.00005 1.84062 R7 2.57189 -0.00001 0.00055 -0.00081 -0.00026 2.57163 R8 2.73742 0.00017 -0.00002 0.00033 0.00031 2.73772 R9 2.54362 -0.00003 -0.00025 0.00027 0.00002 2.54363 R10 2.45835 -0.00017 0.00003 -0.00018 -0.00015 2.45820 R11 2.60410 -0.00027 0.00035 -0.00089 -0.00054 2.60356 R12 2.50934 0.00010 -0.00016 0.00035 0.00019 2.50953 R13 2.50381 -0.00013 0.00045 -0.00076 -0.00031 2.50350 R14 2.56178 -0.00026 0.00022 -0.00062 -0.00040 2.56139 R15 2.20987 -0.00025 0.00005 -0.00021 -0.00016 2.20971 R16 2.94543 -0.00009 0.00096 -0.00171 -0.00075 2.94468 R17 2.92120 0.00008 0.00022 -0.00005 0.00017 2.92137 R18 2.89112 -0.00034 -0.00003 -0.00079 -0.00082 2.89030 R19 2.88188 -0.00016 0.00015 -0.00063 -0.00047 2.88141 R20 2.83687 0.00000 0.00022 -0.00028 -0.00006 2.83681 R21 2.07051 0.00018 -0.00018 0.00067 0.00049 2.07101 R22 2.06707 -0.00001 -0.00004 0.00003 -0.00001 2.06707 R23 2.06106 0.00014 -0.00003 0.00026 0.00023 2.06129 R24 2.63627 -0.00016 -0.00021 0.00008 -0.00013 2.63614 R25 2.63978 -0.00028 0.00026 -0.00085 -0.00059 2.63919 R26 2.06178 -0.00011 -0.00004 -0.00017 -0.00021 2.06156 R27 2.06534 0.00011 -0.00002 0.00026 0.00024 2.06559 R28 2.06386 0.00004 -0.00005 0.00015 0.00010 2.06397 R29 2.61725 0.00005 -0.00010 0.00023 0.00013 2.61737 R30 2.62846 0.00009 -0.00007 0.00025 0.00018 2.62864 R31 2.04983 0.00004 -0.00005 0.00016 0.00012 2.04994 R32 2.60138 0.00006 -0.00014 0.00031 0.00017 2.60155 R33 2.76646 -0.00003 0.00014 -0.00026 -0.00012 2.76634 R34 2.62185 -0.00002 0.00016 -0.00026 -0.00010 2.62175 R35 2.04615 -0.00002 0.00004 -0.00010 -0.00006 2.04609 R36 2.62059 -0.00006 0.00016 -0.00033 -0.00017 2.62043 R37 2.04793 -0.00003 0.00008 -0.00018 -0.00011 2.04782 R38 2.04334 0.00009 0.00001 0.00015 0.00016 2.04350 R39 2.04236 -0.00002 0.00006 -0.00013 -0.00007 2.04229 R40 2.65415 -0.00018 0.00012 -0.00043 -0.00031 2.65384 R41 2.65340 -0.00031 0.00049 -0.00120 -0.00071 2.65269 R42 2.04262 0.00004 0.00012 -0.00010 0.00003 2.04265 R43 2.61434 0.00008 -0.00017 0.00036 0.00019 2.61452 R44 2.05125 0.00010 -0.00006 0.00028 0.00022 2.05147 R45 2.61636 0.00016 -0.00025 0.00061 0.00036 2.61672 R46 2.04926 0.00008 -0.00015 0.00037 0.00022 2.04948 R47 2.65484 -0.00020 0.00027 -0.00071 -0.00044 2.65440 R48 2.04988 0.00003 0.00001 0.00003 0.00004 2.04992 R49 2.65246 -0.00014 0.00013 -0.00039 -0.00026 2.65220 R50 2.05020 0.00001 0.00006 -0.00009 -0.00003 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Maximum Force 0.000342 0.000002 NO RMS Force 0.000098 0.000001 NO Maximum Displacement 0.054241 0.000006 NO RMS Displacement 0.013779 0.000004 NO Predicted change in Energy=-7.462285D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759213 -1.458152 2.598668 2 9 0 -3.560816 -1.038371 1.724665 3 9 0 -6.948511 -0.996253 -1.514745 4 8 0 -0.805019 0.379527 -1.202213 5 7 0 -2.248662 2.000196 0.849727 6 7 0 1.598077 -1.026620 0.203824 7 7 0 -2.026599 2.782634 -0.241322 8 7 0 -3.923411 3.422458 0.829287 9 7 0 8.781756 0.613496 -1.735242 10 6 0 -1.521715 -0.151791 -0.108651 11 6 0 -0.844098 -1.506260 0.257971 12 6 0 -1.421736 0.832920 1.078881 13 6 0 -2.984862 -0.391875 -0.483991 14 6 0 -0.762001 -2.422672 -0.957919 15 6 0 0.515185 -1.313269 0.865121 16 6 0 -3.938700 -0.821337 0.438907 17 6 0 -3.438532 -0.176081 -1.787105 18 6 0 2.687468 -0.897469 1.037328 19 6 0 -5.271869 -1.031447 0.127635 20 6 0 -4.765771 -0.374276 -2.153268 21 6 0 -3.385176 2.387911 1.457852 22 6 0 2.415452 -1.094006 2.372481 23 6 0 -5.661146 -0.799846 -1.183708 24 6 0 3.994301 -0.575994 0.461308 25 6 0 -3.060206 3.615287 -0.197786 26 6 0 5.146796 -0.483329 1.258412 27 6 0 4.112663 -0.353143 -0.919570 28 6 0 6.375690 -0.177808 0.701026 29 6 0 5.337232 -0.047383 -1.489102 30 6 0 6.481855 0.043385 -0.682027 31 6 0 7.744111 0.356721 -1.261224 32 1 0 -1.484710 -1.968849 1.017374 33 1 0 -0.380644 1.151802 1.183476 34 1 0 -1.747521 0.379793 2.016088 35 1 0 -0.117638 -1.983340 -1.720753 36 1 0 -1.753487 -2.582414 -1.389452 37 1 0 -0.349927 -3.394091 -0.676047 38 1 0 -1.055292 1.318054 -1.274589 39 1 0 -2.716103 0.151557 -2.527040 40 1 0 -5.976329 -1.360654 0.881089 41 1 0 -5.106349 -0.204475 -3.167907 42 1 0 -3.764463 1.898071 2.344175 43 1 0 3.089164 -1.050414 3.216402 44 1 0 -3.182842 4.394267 -0.937071 45 1 0 5.085045 -0.655317 2.328513 46 1 0 3.224143 -0.423888 -1.537432 47 1 0 7.259576 -0.109673 1.326189 48 1 0 5.418006 0.123236 -2.557457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.427500 0.000000 3 F 8.748859 4.687433 0.000000 4 O 4.502286 4.262800 6.303407 0.000000 5 N 4.905739 3.423471 6.054586 2.986825 0.000000 6 N 2.573944 5.378408 8.717716 3.119144 4.937226 7 N 5.814685 4.562784 6.334573 2.861903 1.360849 8 N 6.991283 4.564227 5.845573 4.807368 2.197279 9 N 9.350706 12.924345 15.813956 9.604432 11.413813 10 C 3.773433 2.881840 5.669244 1.411322 2.465357 11 C 2.837567 3.122606 6.377028 2.385343 3.823376 12 C 3.509317 2.914520 6.373226 2.406095 1.448741 13 C 4.965665 2.372307 4.139836 2.421285 2.835982 14 C 3.986691 4.116541 6.373197 2.813157 5.003949 15 C 1.756623 4.174706 7.840345 2.980330 4.314873 16 C 5.209653 1.357598 3.592536 3.735680 3.314521 17 C 6.204820 3.618152 3.614804 2.754305 3.620063 18 C 2.543681 6.287555 9.968698 4.340937 5.726870 19 C 6.531618 2.340567 2.347292 4.869506 4.341895 20 C 7.367574 4.114766 2.357736 4.142498 4.581696 21 C 5.767983 3.441140 5.743365 4.215063 1.346033 22 C 1.710816 6.011534 10.139225 5.032015 5.800588 23 C 7.480692 3.595401 1.343678 4.997323 4.860055 24 C 3.976469 7.673959 11.127737 5.168539 6.764776 25 C 6.938869 5.059936 6.174107 4.069997 2.089116 26 C 4.690144 8.737732 12.419740 6.497945 7.812023 27 C 4.984443 8.145170 11.095828 4.979989 7.009641 28 C 6.065075 10.026093 13.531955 7.449531 8.896361 29 C 6.297490 9.512392 12.322358 6.163749 8.198078 30 C 6.765072 10.383525 13.496258 7.313147 9.077295 31 C 8.184212 11.775533 14.756963 8.549364 10.344691 32 H 2.792221 2.382492 6.100057 3.302032 4.045373 33 H 3.180236 3.899132 7.418316 2.543229 2.078617 34 H 3.162461 2.320378 6.435105 3.353471 2.058457 35 H 4.438703 4.961789 6.904898 2.514859 5.197805 36 H 4.845899 3.917682 5.433220 3.115726 5.124396 37 H 3.962551 4.650015 7.070668 3.837206 5.918742 38 H 5.099203 4.563541 6.335907 0.974016 2.530250 39 H 6.398584 4.495160 4.500609 2.336532 3.877953 40 H 6.951771 2.578796 2.611119 5.840447 5.019144 41 H 8.320451 5.198202 2.598734 4.765128 5.400771 42 H 5.638497 3.007982 5.779838 4.862216 2.131070 43 H 2.444691 6.815252 11.096919 6.060821 6.587849 44 H 7.892532 6.061456 6.600884 4.673593 3.130002 45 H 4.407987 8.675383 12.636983 6.944767 7.938628 46 H 4.924724 7.553445 10.188769 4.122135 6.444090 47 H 6.759609 10.867481 14.516427 8.465803 9.751161 48 H 7.126764 10.015246 12.460789 6.374043 8.597074 6 7 8 9 10 6 N 0.000000 7 N 5.277010 0.000000 8 N 7.118449 2.270127 0.000000 9 N 7.619397 11.124634 13.262290 0.000000 10 C 3.255160 2.980496 4.407167 10.459110 0.000000 11 C 2.489419 4.476853 5.839592 10.056010 1.558257 12 C 3.652791 2.431086 3.609208 10.586722 1.545924 13 C 4.677533 3.324855 4.141824 11.875593 1.529483 14 C 2.978015 5.404436 6.881436 10.045190 2.540733 15 C 1.300821 4.945837 6.490726 8.877529 2.538942 16 C 5.545566 4.136115 4.261740 12.984439 2.567085 17 C 5.482212 3.624500 4.475500 12.245880 2.547938 18 C 1.377746 6.115597 7.899922 6.863709 4.425667 19 C 6.870370 5.021466 4.706158 14.271669 3.859181 20 C 6.817624 4.596160 4.901061 13.589921 3.841075 21 C 6.169637 2.211048 1.324793 12.703489 3.518025 22 C 2.318559 6.449195 7.934802 7.766516 4.748166 23 C 7.394119 5.189623 4.989962 14.522367 4.325576 24 C 2.451785 6.930029 8.877679 5.399949 5.561586 25 C 6.588489 1.327987 1.355428 12.312863 4.070107 26 C 3.741754 8.023297 9.884734 4.835072 6.815264 27 C 2.835266 6.927023 9.049428 4.837369 5.695994 28 C 4.877835 8.958274 10.910996 3.514359 7.938845 29 C 4.219738 7.986986 10.157471 3.515977 6.997264 30 C 5.077493 8.949384 11.044082 2.593036 8.026455 31 C 6.467900 10.118894 12.243367 1.169331 9.351072 32 H 3.324640 4.945154 5.920205 10.938269 2.137990 33 H 3.101705 2.720079 4.222858 9.631109 2.161247 34 H 4.056516 3.308689 3.924385 11.180017 2.201836 35 H 2.750088 5.342972 7.085849 9.270543 2.815116 36 H 4.023929 5.493317 6.759428 11.014752 2.757191 37 H 3.189641 6.414993 7.842267 10.028473 3.493928 38 H 3.837130 2.038645 4.132907 9.873000 1.933237 39 H 5.240026 3.552814 4.839558 11.534345 2.714257 40 H 7.611957 5.833268 5.205317 15.117656 4.720648 41 H 7.549425 5.193513 5.525535 13.985745 4.712899 42 H 6.472384 3.238428 2.154972 13.255165 3.904895 43 H 3.361477 7.267678 8.653387 7.726123 5.755320 44 H 7.317434 2.101981 2.147760 12.573103 4.910423 45 H 4.100136 8.306566 10.001410 5.638233 7.059928 46 H 2.457509 6.287445 8.454777 5.657063 4.963731 47 H 5.844063 9.851678 11.738060 3.494620 8.897843 48 H 4.851671 8.237659 10.469813 3.497314 7.364240 11 12 13 14 15 11 C 0.000000 12 C 2.545451 0.000000 13 C 2.524922 2.527064 0.000000 14 C 1.524775 3.896496 3.047927 0.000000 15 C 1.501175 2.898876 3.862564 2.487057 0.000000 16 C 3.174652 3.079162 1.394986 3.821886 4.501193 17 C 3.561292 3.646838 1.396600 3.591454 4.894832 18 C 3.667422 4.458871 5.894520 4.266860 2.218414 19 C 4.455063 4.382266 2.452252 4.842814 5.840659 20 C 4.740779 4.804860 2.440991 4.653489 6.154745 21 C 4.802225 2.533124 3.414412 5.988214 5.409517 22 C 3.907144 4.484468 6.149456 4.790942 2.435411 23 C 5.077540 5.075217 2.796166 5.165866 6.527508 24 C 4.931211 5.630265 7.045296 5.295926 3.579230 25 C 5.599026 3.472179 4.018076 6.505113 6.180926 26 C 6.159390 6.701518 8.316741 6.602049 4.721790 27 C 5.223578 6.002510 7.110984 5.295920 4.129021 28 C 7.354347 7.871733 9.437691 7.664081 5.971743 29 C 6.587065 7.283757 8.389647 6.566947 5.513345 30 C 7.546826 8.135779 9.478787 7.657088 6.311524 31 C 8.918295 9.471832 10.783104 8.953824 7.718004 32 H 1.095931 2.803151 2.644125 2.151754 2.110105 33 H 2.852480 1.093845 3.456202 4.184241 2.642051 34 H 2.732095 1.090787 2.894283 4.203543 3.051396 35 H 2.161180 4.179705 3.504756 1.090932 2.745215 36 H 2.167741 4.226965 2.671068 1.093062 3.441032 37 H 2.163446 4.700656 3.999133 1.092204 2.730098 38 H 3.220263 2.430732 2.696691 3.765545 3.737461 39 H 3.742867 3.891312 2.131103 3.592675 4.908533 40 H 5.171970 5.059171 3.427952 5.630191 6.491706 41 H 5.621215 5.717321 3.426256 5.355166 7.006881 42 H 4.946742 2.867732 3.721579 6.211878 5.551188 43 H 4.942738 5.335181 7.142854 5.842903 3.496138 44 H 6.458643 4.455193 4.811614 7.234056 7.035571 45 H 6.337664 6.790775 8.550028 6.936290 4.843350 46 H 4.576635 5.478033 6.297818 4.496701 3.728501 47 H 8.292230 8.735835 10.406964 8.655219 6.866443 48 H 7.056617 7.778732 8.670225 6.872602 6.149411 16 17 18 19 20 16 C 0.000000 17 C 2.371003 0.000000 18 C 6.653571 6.784225 0.000000 19 C 1.385055 2.785499 8.012274 0.000000 20 C 2.757406 1.391014 8.124310 2.427041 0.000000 21 C 3.412317 4.136019 6.917194 4.125662 4.751411 22 C 6.647428 7.239743 1.376682 8.008630 8.518826 23 C 2.366467 2.386039 8.639554 1.387370 1.386670 24 C 7.936825 7.775751 1.463884 9.283355 9.144155 25 C 4.567358 4.128382 7.411223 5.156499 4.759147 26 C 9.128640 9.114682 2.503734 10.494173 10.483818 27 C 8.178576 7.602929 2.481315 9.467110 8.963763 28 C 10.337769 10.124710 3.772796 11.692865 11.502945 29 C 9.505742 8.781766 3.758556 10.776606 10.130087 30 C 10.516282 9.984160 4.270686 11.830504 11.351127 31 C 11.864499 11.207673 5.694380 13.163270 12.562932 32 H 2.770103 3.859604 4.307589 4.001616 4.833322 33 H 4.136112 4.465234 3.692450 5.459437 5.717702 34 H 2.954907 4.199142 4.717891 4.240151 5.202113 35 H 4.540363 3.781392 4.081023 5.557764 4.937742 36 H 3.349544 2.964446 5.333891 4.133529 3.812236 37 H 4.554281 4.596685 4.288886 5.518469 5.549878 38 H 3.978329 2.859187 4.925623 5.026520 4.171776 39 H 3.352329 1.084783 6.557726 3.870237 2.148801 40 H 2.153676 3.868189 8.677577 1.082744 3.412582 41 H 3.840967 2.165416 8.883008 3.401746 1.083659 42 H 3.324994 4.634201 7.151945 3.970818 5.137429 43 H 7.560279 8.271056 2.221061 8.913345 9.538896 44 H 5.446757 4.655752 8.146242 5.910668 5.169508 45 H 9.220962 9.477307 2.733893 10.594857 10.826076 46 H 7.441115 6.671955 2.672394 8.678928 8.013766 47 H 11.255892 11.142106 4.648465 12.622334 12.521406 48 H 9.870074 8.895016 4.628192 11.082258 10.203931 21 22 23 24 25 21 C 0.000000 22 C 6.826975 0.000000 23 C 4.724369 8.829748 0.000000 24 C 8.014644 2.532525 9.797134 0.000000 25 C 2.086430 7.665933 5.218269 8.232090 0.000000 26 C 9.004351 3.012360 11.084933 1.404353 9.288382 27 C 8.329652 3.777169 9.787577 1.403744 8.229183 28 C 10.120781 4.395072 12.199367 2.426320 10.209385 29 C 9.523424 4.954194 11.028318 2.426312 9.252006 30 C 10.365046 5.211459 12.182577 2.806914 10.200191 31 C 11.635297 6.610826 13.455280 4.230620 11.335008 32 H 4.773589 4.220537 4.863532 5.680565 5.928016 33 H 3.260439 3.778298 6.107061 4.758881 3.893160 34 H 2.650675 4.430513 5.191021 6.024897 4.134343 35 H 6.315708 4.895102 5.693818 4.863132 6.505594 36 H 5.955978 5.809265 4.299962 6.363026 6.445081 37 H 6.870066 4.715002 5.932695 5.301657 7.530320 38 H 3.746890 5.582582 5.070271 5.665610 3.233646 39 H 4.618257 7.203444 3.373868 7.381672 4.188229 40 H 4.593307 8.527447 2.162691 10.010263 5.867515 41 H 5.574992 9.384277 2.144601 9.804644 5.253465 42 H 1.081374 6.866199 4.829298 8.358505 3.147438 43 H 7.538678 1.080736 9.797534 2.938518 8.440390 44 H 3.130824 8.509710 5.760350 8.841398 1.080922 45 H 9.042341 2.705754 11.306512 2.163902 9.537576 46 H 7.782097 4.048513 8.900271 2.147380 7.589639 47 H 10.934625 5.052640 13.180325 3.409911 11.076810 48 H 9.937177 5.899263 11.202093 3.410103 9.467975 26 27 28 29 30 26 C 0.000000 27 C 2.414536 0.000000 28 C 1.383547 2.788972 0.000000 29 C 2.788394 1.384711 2.427358 0.000000 30 C 2.413526 2.413862 1.404647 1.403485 0.000000 31 C 3.714874 3.715918 2.451270 2.451182 1.423706 32 H 6.800128 6.139450 8.068072 7.517536 8.390662 33 H 5.764708 5.184349 6.902801 6.424549 7.197401 34 H 6.989325 6.595229 8.247840 7.915968 8.666927 35 H 6.232152 4.603790 7.161582 5.792857 6.981394 36 H 7.683180 6.293025 8.731309 7.530911 8.672723 37 H 6.513726 5.405680 7.581209 6.648706 7.647844 38 H 6.937360 5.443041 7.833272 6.540244 7.667105 39 H 8.749738 7.033543 9.653476 8.122383 9.381802 40 H 11.164049 10.297826 12.409831 11.633536 12.634121 41 H 11.171259 9.490379 12.116375 10.578820 11.854429 42 H 9.287652 8.818680 10.480072 10.065767 10.843652 43 H 2.896405 4.317407 4.229634 5.310522 5.282470 44 H 9.899189 8.704171 10.721602 9.624170 10.601961 45 H 1.085593 3.403951 2.131313 3.873934 3.391550 46 H 3.393651 1.084540 3.873435 2.146913 3.400404 47 H 2.146637 3.873729 1.084770 3.409567 2.158983 48 H 3.873284 2.147913 3.409618 1.084905 2.157635 31 32 33 34 35 31 C 0.000000 32 H 9.786287 0.000000 33 H 8.521758 3.314364 0.000000 34 H 10.041533 2.565661 1.776961 0.000000 35 H 8.215482 3.060463 4.281685 4.712207 0.000000 36 H 9.942803 2.498303 4.738040 4.513580 1.773317 37 H 8.940048 2.487312 4.911609 4.841803 1.770759 38 H 8.851770 4.030040 2.554384 3.491141 3.460846 39 H 10.538523 4.309910 4.496976 4.650834 3.458310 40 H 13.992475 4.534657 6.141300 4.711709 6.440620 41 H 13.003257 5.809118 6.565539 6.204586 5.490524 42 H 12.158205 4.680892 3.654363 2.545754 6.699875 43 H 6.610423 5.157477 4.584987 5.184570 5.960656 44 H 11.653546 6.869698 4.781486 5.186259 7.119234 45 H 4.580509 6.826868 5.869459 6.917588 6.725185 46 H 4.595188 5.575593 4.783370 6.163672 3.692288 47 H 2.673388 8.945079 7.744976 9.046731 8.198644 48 H 2.673106 8.050076 6.976882 8.504582 5.981730 36 37 38 39 40 36 H 0.000000 37 H 1.771369 0.000000 38 H 3.964129 4.802093 0.000000 39 H 3.113733 4.647212 2.384878 0.000000 40 H 4.947772 6.181904 6.003252 4.952898 0.000000 41 H 4.478747 6.245523 4.723749 2.500148 4.299765 42 H 6.169177 6.984825 4.557574 5.279972 4.201460 43 H 6.856544 5.698362 6.554018 8.254271 9.366595 44 H 7.135950 8.291686 3.755459 4.554826 6.650443 45 H 8.018884 6.787281 7.387847 9.224173 11.177949 46 H 5.427517 4.726316 4.627852 6.049544 9.559051 47 H 9.732649 8.526481 8.828334 10.697186 13.302340 48 H 7.753393 7.012870 6.706484 8.134216 11.994016 41 42 43 44 45 41 H 0.000000 42 H 6.050157 0.000000 43 H 10.423120 7.511761 0.000000 44 H 5.461221 4.163634 9.286223 0.000000 45 H 11.587855 9.210528 2.219907 10.223516 0.000000 46 H 8.491388 8.324601 4.796842 8.038937 4.296749 47 H 13.157582 11.251523 4.674423 11.595340 2.455803 48 H 10.547137 10.559062 6.335488 9.738683 4.958802 46 47 48 46 H 0.000000 47 H 4.958203 0.000000 48 H 2.480490 4.304455 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2929304 0.0607226 0.0594578 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2998898576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= 0.000478 0.000382 -0.001375 Rot= 1.000000 -0.000164 0.000043 0.000028 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3191 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1468 489. Error on total polarization charges = 0.00859 SCF Done: E(RM06L) = -1795.28673772 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000053071 0.000026572 -0.000066800 2 9 0.000069577 0.000110468 0.000044605 3 9 0.000091000 0.000029486 0.000035943 4 8 -0.000000375 0.000278867 -0.000022373 5 7 0.000109648 0.000006084 0.000143223 6 7 -0.000067434 -0.000028816 0.000121791 7 7 -0.000121442 -0.000051586 -0.000007227 8 7 0.000306841 -0.000155799 -0.000051385 9 7 -0.000110744 -0.000007751 -0.000024804 10 6 0.000034128 -0.000040851 0.000022369 11 6 0.000013483 -0.000037502 -0.000054235 12 6 -0.000111866 0.000010485 0.000038935 13 6 -0.000074083 -0.000014181 -0.000015755 14 6 -0.000002340 -0.000085791 -0.000073211 15 6 -0.000028863 0.000071164 0.000039144 16 6 -0.000028609 -0.000018289 -0.000014718 17 6 -0.000035772 0.000032868 -0.000023949 18 6 -0.000054223 0.000005889 0.000018994 19 6 0.000075242 0.000019946 0.000029518 20 6 0.000010413 -0.000023065 0.000036477 21 6 -0.000120221 -0.000137335 0.000141086 22 6 0.000097727 -0.000003805 -0.000003395 23 6 -0.000125027 -0.000026204 -0.000103542 24 6 0.000076651 -0.000013321 0.000047124 25 6 -0.000027906 0.000264515 -0.000230755 26 6 0.000031996 0.000036360 -0.000055588 27 6 0.000026952 -0.000006548 -0.000149189 28 6 -0.000092924 -0.000026944 0.000029177 29 6 -0.000043966 -0.000019179 0.000122597 30 6 -0.000042626 0.000020214 -0.000130124 31 6 0.000169945 0.000007732 0.000098435 32 1 -0.000022117 -0.000017252 0.000020949 33 1 0.000032228 -0.000040175 0.000006255 34 1 -0.000035874 -0.000042159 0.000047470 35 1 0.000000476 0.000016091 0.000018259 36 1 0.000027849 -0.000014081 0.000004192 37 1 0.000010285 0.000002772 -0.000021352 38 1 -0.000038130 -0.000068245 -0.000060521 39 1 0.000018832 0.000003231 0.000026605 40 1 -0.000010679 -0.000003969 -0.000006141 41 1 -0.000009806 0.000003289 -0.000006619 42 1 -0.000011181 -0.000098857 0.000011499 43 1 0.000034067 -0.000025891 0.000000378 44 1 0.000003837 0.000040945 -0.000026981 45 1 -0.000012764 0.000004792 0.000040496 46 1 0.000009452 0.000008669 0.000020154 47 1 0.000024346 -0.000000205 0.000014803 48 1 0.000007066 0.000007362 -0.000031814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306841 RMS 0.000072728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286098 RMS 0.000058480 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= -4.93D-06 DEPred=-7.46D-06 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 5.0454D-01 1.0700D-01 Trust test= 6.60D-01 RLast= 3.57D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 0 Eigenvalues --- 0.00255 0.00390 0.00442 0.00648 0.00731 Eigenvalues --- 0.00979 0.01108 0.01262 0.01451 0.01602 Eigenvalues --- 0.01676 0.01704 0.01759 0.01801 0.01871 Eigenvalues --- 0.01955 0.02044 0.02044 0.02121 0.02129 Eigenvalues --- 0.02150 0.02171 0.02171 0.02174 0.02190 Eigenvalues --- 0.02208 0.02215 0.02230 0.02236 0.02257 Eigenvalues --- 0.02262 0.02272 0.02314 0.02370 0.02428 Eigenvalues --- 0.02468 0.02520 0.02726 0.03856 0.04666 Eigenvalues --- 0.04929 0.05386 0.05555 0.05645 0.05685 Eigenvalues --- 0.05915 0.06531 0.07536 0.09265 0.12662 Eigenvalues --- 0.14952 0.15891 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16031 0.16053 0.16808 Eigenvalues --- 0.17314 0.18962 0.19705 0.21874 0.21937 Eigenvalues --- 0.22335 0.22678 0.23061 0.23436 0.23664 Eigenvalues --- 0.24057 0.24446 0.24614 0.24804 0.24869 Eigenvalues --- 0.24973 0.24999 0.25000 0.25000 0.25347 Eigenvalues --- 0.26174 0.27752 0.28132 0.28836 0.29562 Eigenvalues --- 0.30389 0.32082 0.32816 0.33353 0.34082 Eigenvalues --- 0.34324 0.34499 0.34545 0.34789 0.35050 Eigenvalues --- 0.35204 0.35366 0.35378 0.35418 0.35509 Eigenvalues --- 0.35556 0.35661 0.35784 0.35897 0.36044 Eigenvalues --- 0.36592 0.39200 0.41401 0.41566 0.42221 Eigenvalues --- 0.42845 0.42921 0.43701 0.45005 0.45592 Eigenvalues --- 0.46457 0.46681 0.46896 0.47025 0.47158 Eigenvalues --- 0.47554 0.48017 0.48456 0.48728 0.51198 Eigenvalues --- 0.52263 0.52736 0.54291 0.55550 0.58841 Eigenvalues --- 0.60964 0.64153 1.22015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-9.63193242D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16880 -0.22970 -0.21254 0.06334 0.21011 Iteration 1 RMS(Cart)= 0.00416023 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31954 -0.00003 0.00093 -0.00118 -0.00025 3.31929 R2 3.23297 0.00008 0.00104 -0.00090 0.00014 3.23311 R3 2.56549 0.00005 0.00088 -0.00088 -0.00000 2.56549 R4 2.53918 -0.00010 -0.00132 0.00132 -0.00000 2.53918 R5 2.66701 0.00012 -0.00130 0.00142 0.00012 2.66713 R6 1.84062 -0.00005 -0.00002 -0.00001 -0.00003 1.84059 R7 2.57163 0.00015 -0.00050 0.00050 0.00000 2.57163 R8 2.73772 -0.00017 -0.00058 0.00052 -0.00005 2.73767 R9 2.54363 -0.00010 0.00092 -0.00101 -0.00009 2.54355 R10 2.45820 -0.00008 -0.00108 0.00104 -0.00004 2.45816 R11 2.60356 -0.00000 -0.00084 0.00070 -0.00014 2.60342 R12 2.50953 -0.00003 0.00035 -0.00032 0.00003 2.50957 R13 2.50350 0.00005 -0.00142 0.00140 -0.00003 2.50347 R14 2.56139 0.00004 -0.00070 0.00064 -0.00006 2.56132 R15 2.20971 -0.00009 -0.00032 0.00026 -0.00006 2.20966 R16 2.94468 0.00007 -0.00016 -0.00005 -0.00020 2.94447 R17 2.92137 -0.00009 0.00001 -0.00006 -0.00005 2.92133 R18 2.89030 -0.00000 -0.00026 0.00004 -0.00022 2.89008 R19 2.88141 0.00010 -0.00026 0.00023 -0.00003 2.88138 R20 2.83681 0.00002 -0.00038 0.00039 0.00001 2.83682 R21 2.07101 0.00004 0.00074 -0.00056 0.00017 2.07118 R22 2.06707 0.00002 0.00019 -0.00018 0.00001 2.06708 R23 2.06129 0.00007 0.00025 -0.00015 0.00010 2.06139 R24 2.63614 -0.00009 -0.00031 0.00025 -0.00007 2.63607 R25 2.63919 -0.00001 -0.00040 0.00021 -0.00019 2.63900 R26 2.06156 -0.00001 -0.00020 0.00014 -0.00006 2.06150 R27 2.06559 -0.00003 0.00016 -0.00012 0.00004 2.06563 R28 2.06397 -0.00000 0.00010 -0.00007 0.00003 2.06399 R29 2.61737 -0.00004 -0.00005 0.00007 0.00002 2.61739 R30 2.62864 0.00001 -0.00014 0.00021 0.00007 2.62871 R31 2.04994 -0.00001 0.00016 -0.00013 0.00003 2.04997 R32 2.60155 -0.00004 0.00007 -0.00004 0.00003 2.60159 R33 2.76634 0.00005 -0.00005 0.00005 0.00001 2.76635 R34 2.62175 0.00005 0.00012 -0.00013 -0.00001 2.62174 R35 2.04609 0.00001 -0.00002 0.00001 -0.00001 2.04608 R36 2.62043 0.00000 0.00003 -0.00008 -0.00006 2.62037 R37 2.04782 0.00001 -0.00002 -0.00000 -0.00003 2.04779 R38 2.04350 0.00005 0.00025 -0.00016 0.00008 2.04358 R39 2.04229 0.00002 -0.00001 0.00001 -0.00000 2.04229 R40 2.65384 -0.00003 -0.00064 0.00055 -0.00009 2.65375 R41 2.65269 0.00008 -0.00065 0.00050 -0.00015 2.65254 R42 2.04265 0.00005 -0.00003 0.00008 0.00005 2.04270 R43 2.61452 -0.00007 0.00015 -0.00013 0.00001 2.61454 R44 2.05147 0.00004 0.00043 -0.00034 0.00008 2.05156 R45 2.61672 -0.00005 0.00023 -0.00015 0.00008 2.61680 R46 2.04948 -0.00002 0.00024 -0.00020 0.00004 2.04953 R47 2.65440 0.00003 -0.00054 0.00043 -0.00010 2.65429 R48 2.04992 0.00003 0.00017 -0.00014 0.00003 2.04995 R49 2.65220 -0.00001 -0.00039 0.00032 -0.00008 2.65213 R50 2.05017 0.00003 0.00013 -0.00011 0.00001 2.05019 R51 2.69041 0.00002 0.00084 -0.00068 0.00016 2.69058 A1 1.55725 0.00004 -0.00079 0.00079 0.00000 1.55726 A2 1.86486 0.00003 -0.00003 -0.00007 -0.00009 1.86477 A3 2.09086 -0.00004 -0.00042 0.00037 -0.00005 2.09080 A4 1.91175 0.00006 -0.00039 0.00042 0.00003 1.91178 A5 2.26863 -0.00002 0.00061 -0.00072 -0.00011 2.26853 A6 1.95125 0.00008 0.00067 -0.00061 0.00006 1.95131 A7 1.77952 0.00011 -0.00080 0.00084 0.00004 1.77956 A8 1.78429 0.00029 -0.00086 0.00100 0.00014 1.78444 A9 1.86368 0.00008 -0.00009 0.00040 0.00031 1.86399 A10 1.89924 0.00003 -0.00043 0.00044 0.00002 1.89926 A11 1.93343 -0.00001 -0.00012 0.00012 -0.00001 1.93342 A12 1.92284 -0.00011 0.00060 -0.00056 0.00003 1.92287 A13 1.91483 0.00007 -0.00121 0.00106 -0.00015 1.91468 A14 1.92876 -0.00005 0.00121 -0.00140 -0.00019 1.92857 A15 1.93715 0.00011 -0.00115 0.00110 -0.00005 1.93710 A16 1.95753 -0.00010 -0.00046 0.00037 -0.00009 1.95744 A17 1.85015 -0.00002 0.00011 -0.00008 0.00002 1.85018 A18 1.92947 0.00001 -0.00041 0.00049 0.00008 1.92955 A19 1.90746 -0.00002 0.00148 -0.00146 0.00002 1.90749 A20 1.87895 0.00001 0.00058 -0.00057 0.00002 1.87896 A21 1.93350 -0.00014 0.00038 -0.00052 -0.00015 1.93335 A22 1.90022 0.00003 0.00055 -0.00046 0.00009 1.90031 A23 1.87563 0.00009 0.00029 -0.00022 0.00007 1.87570 A24 1.89726 0.00004 -0.00159 0.00156 -0.00003 1.89723 A25 1.95637 0.00000 0.00029 -0.00031 -0.00002 1.95635 A26 1.89992 -0.00001 0.00012 -0.00007 0.00005 1.89996 A27 2.14132 -0.00023 0.00095 -0.00125 -0.00030 2.14102 A28 2.11236 0.00018 -0.00093 0.00109 0.00016 2.11252 A29 2.02946 0.00005 0.00000 0.00014 0.00014 2.02960 A30 1.92555 -0.00004 -0.00182 0.00163 -0.00019 1.92536 A31 1.93244 0.00003 0.00003 -0.00004 -0.00001 1.93243 A32 1.92737 0.00002 0.00049 -0.00039 0.00010 1.92747 A33 1.89501 0.00001 0.00049 -0.00045 0.00004 1.89505 A34 1.89209 0.00000 0.00033 -0.00031 0.00002 1.89210 A35 1.89034 -0.00002 0.00053 -0.00048 0.00005 1.89039 A36 1.98692 -0.00005 0.00018 -0.00015 0.00003 1.98695 A37 2.11101 0.00007 0.00039 -0.00026 0.00014 2.11115 A38 2.18524 -0.00001 -0.00059 0.00042 -0.00017 2.18506 A39 2.07769 -0.00011 0.00007 -0.00023 -0.00016 2.07753 A40 2.04487 0.00011 -0.00001 0.00025 0.00024 2.04511 A41 2.16056 0.00000 -0.00005 -0.00003 -0.00008 2.16048 A42 2.13358 -0.00004 -0.00007 0.00000 -0.00007 2.13351 A43 2.05644 -0.00001 -0.00149 0.00144 -0.00004 2.05640 A44 2.09314 0.00005 0.00156 -0.00145 0.00011 2.09325 A45 2.00106 -0.00001 -0.00034 0.00031 -0.00003 2.00103 A46 2.08106 0.00003 -0.00120 0.00105 -0.00015 2.08092 A47 2.20106 -0.00002 0.00154 -0.00136 0.00018 2.20124 A48 2.04561 -0.00000 0.00042 -0.00041 0.00001 2.04562 A49 2.11296 0.00001 0.00017 -0.00016 0.00002 2.11297 A50 2.12462 -0.00001 -0.00059 0.00056 -0.00003 2.12459 A51 2.06664 0.00000 0.00052 -0.00051 0.00002 2.06665 A52 2.12236 0.00001 0.00038 -0.00039 -0.00001 2.12235 A53 2.09419 -0.00001 -0.00091 0.00090 -0.00001 2.09418 A54 1.93223 -0.00019 0.00084 -0.00092 -0.00008 1.93215 A55 2.13645 0.00004 -0.00038 0.00041 0.00003 2.13648 A56 2.21445 0.00015 -0.00043 0.00050 0.00006 2.21451 A57 1.92825 -0.00005 0.00027 -0.00034 -0.00007 1.92819 A58 2.10463 0.00005 0.00032 -0.00027 0.00005 2.10469 A59 2.25028 0.00001 -0.00060 0.00061 0.00001 2.25029 A60 2.06837 -0.00001 0.00030 -0.00034 -0.00004 2.06833 A61 2.08431 0.00002 0.00052 -0.00047 0.00005 2.08436 A62 2.13051 -0.00002 -0.00082 0.00081 -0.00001 2.13050 A63 2.12206 -0.00005 0.00117 -0.00100 0.00017 2.12223 A64 2.09118 0.00004 -0.00108 0.00099 -0.00009 2.09109 A65 2.06994 0.00001 -0.00009 0.00001 -0.00007 2.06987 A66 2.01675 -0.00027 0.00120 -0.00134 -0.00013 2.01662 A67 2.11500 0.00013 -0.00038 0.00048 0.00011 2.11511 A68 2.15139 0.00014 -0.00083 0.00086 0.00003 2.15142 A69 2.11161 0.00000 0.00011 -0.00006 0.00005 2.11165 A70 2.09712 -0.00001 -0.00057 0.00051 -0.00006 2.09706 A71 2.07445 0.00001 0.00046 -0.00044 0.00001 2.07446 A72 2.11090 -0.00003 -0.00052 0.00048 -0.00004 2.11085 A73 2.07257 0.00001 -0.00126 0.00115 -0.00010 2.07247 A74 2.09971 0.00003 0.00178 -0.00163 0.00015 2.09986 A75 2.09276 0.00002 0.00062 -0.00049 0.00013 2.09288 A76 2.10067 -0.00000 0.00070 -0.00065 0.00005 2.10073 A77 2.08975 -0.00001 -0.00132 0.00114 -0.00018 2.08957 A78 2.09324 0.00002 0.00118 -0.00099 0.00019 2.09344 A79 2.10087 -0.00001 0.00018 -0.00020 -0.00002 2.10085 A80 2.08908 -0.00002 -0.00136 0.00118 -0.00017 2.08890 A81 2.08792 -0.00002 -0.00130 0.00105 -0.00025 2.08767 A82 2.09698 -0.00003 0.00041 -0.00033 0.00008 2.09706 A83 2.09828 0.00005 0.00089 -0.00072 0.00017 2.09845 A84 3.13992 0.00016 -0.00046 0.00285 0.00239 3.14232 A85 3.14210 -0.00001 0.00008 -0.00018 -0.00010 3.14201 D1 0.00747 -0.00001 -0.00004 -0.00011 -0.00015 0.00732 D2 -3.12890 -0.00002 0.00279 -0.00249 0.00030 -3.12859 D3 -0.00689 0.00001 0.00004 0.00018 0.00022 -0.00667 D4 3.14093 0.00002 0.00024 0.00008 0.00032 3.14125 D5 -2.87146 0.00002 0.00407 -0.00581 -0.00174 -2.87319 D6 -0.79629 -0.00005 0.00451 -0.00602 -0.00151 -0.79780 D7 1.32745 -0.00011 0.00565 -0.00739 -0.00174 1.32572 D8 3.00713 0.00001 -0.00100 0.00053 -0.00047 3.00666 D9 0.01492 0.00005 0.00012 0.00019 0.00032 0.01524 D10 -1.03329 -0.00001 0.00114 -0.00126 -0.00012 -1.03342 D11 1.05217 -0.00003 -0.00025 0.00005 -0.00020 1.05198 D12 3.10735 0.00002 0.00035 -0.00040 -0.00005 3.10730 D13 1.92421 -0.00005 -0.00038 -0.00070 -0.00108 1.92313 D14 -2.27351 -0.00007 -0.00176 0.00061 -0.00115 -2.27466 D15 -0.21834 -0.00002 -0.00116 0.00015 -0.00101 -0.21935 D16 -0.02163 -0.00005 -0.00006 -0.00019 -0.00024 -0.02188 D17 3.13037 -0.00006 -0.00229 0.00115 -0.00114 3.12923 D18 -2.99386 -0.00000 0.00135 -0.00071 0.00064 -2.99322 D19 0.15814 -0.00001 -0.00088 0.00063 -0.00025 0.15788 D20 -0.00576 0.00001 0.00003 0.00001 0.00004 -0.00572 D21 3.13035 0.00001 -0.00294 0.00250 -0.00044 3.12991 D22 0.00027 -0.00000 0.00001 0.00013 0.00014 0.00040 D23 3.14093 -0.00001 0.00041 -0.00056 -0.00015 3.14078 D24 -0.00400 -0.00003 -0.00019 -0.00011 -0.00030 -0.00430 D25 3.12889 -0.00002 -0.00046 0.00025 -0.00021 3.12868 D26 0.01764 0.00003 -0.00006 0.00012 0.00006 0.01770 D27 -3.13493 0.00003 0.00230 -0.00130 0.00100 -3.13393 D28 -0.00833 0.00000 0.00016 0.00000 0.00016 -0.00817 D29 -3.14102 -0.00001 0.00043 -0.00037 0.00007 -3.14095 D30 -0.94666 0.00001 0.00407 -0.00360 0.00048 -0.94619 D31 1.22119 0.00003 0.00233 -0.00186 0.00047 1.22166 D32 -3.01601 -0.00002 0.00285 -0.00239 0.00046 -3.01555 D33 -3.00642 -0.00001 0.00431 -0.00405 0.00025 -3.00616 D34 -0.83856 0.00000 0.00256 -0.00231 0.00025 -0.83831 D35 1.20742 -0.00004 0.00309 -0.00285 0.00024 1.20766 D36 1.14961 0.00008 0.00320 -0.00263 0.00057 1.15017 D37 -2.96573 0.00010 0.00146 -0.00089 0.00056 -2.96516 D38 -0.91974 0.00005 0.00198 -0.00143 0.00055 -0.91919 D39 1.28383 -0.00008 -0.00027 -0.00474 -0.00501 1.27882 D40 -0.80341 -0.00005 -0.00017 -0.00484 -0.00501 -0.80842 D41 -2.90440 -0.00006 0.00055 -0.00559 -0.00504 -2.90944 D42 -2.96164 -0.00003 -0.00029 -0.00432 -0.00460 -2.96625 D43 1.23430 -0.00000 -0.00018 -0.00442 -0.00461 1.22969 D44 -0.86669 -0.00001 0.00054 -0.00517 -0.00463 -0.87132 D45 -0.84275 -0.00005 -0.00061 -0.00429 -0.00490 -0.84765 D46 -2.93000 -0.00003 -0.00051 -0.00439 -0.00490 -2.93490 D47 1.25220 -0.00003 0.00022 -0.00514 -0.00492 1.24727 D48 -3.05852 0.00013 -0.00133 0.00635 0.00502 -3.05350 D49 0.07289 0.00010 0.00136 0.00347 0.00483 0.07773 D50 1.17142 -0.00000 -0.00040 0.00514 0.00473 1.17615 D51 -1.98036 -0.00003 0.00228 0.00226 0.00455 -1.97581 D52 -0.95220 0.00012 -0.00114 0.00605 0.00491 -0.94729 D53 2.17921 0.00010 0.00155 0.00318 0.00473 2.18394 D54 1.11911 -0.00003 -0.00017 -0.00035 -0.00051 1.11859 D55 -0.97914 -0.00003 0.00039 -0.00082 -0.00043 -0.97957 D56 -3.07274 -0.00004 -0.00061 0.00006 -0.00056 -3.07330 D57 -1.06461 0.00002 0.00157 -0.00198 -0.00042 -1.06503 D58 3.12033 0.00002 0.00212 -0.00246 -0.00033 3.11999 D59 1.02673 0.00000 0.00112 -0.00158 -0.00046 1.02627 D60 -3.12967 0.00001 0.00019 -0.00068 -0.00050 -3.13017 D61 1.05527 0.00001 0.00074 -0.00116 -0.00042 1.05485 D62 -1.03833 -0.00000 -0.00026 -0.00028 -0.00054 -1.03887 D63 1.78689 -0.00007 0.00049 -0.00201 -0.00152 1.78538 D64 -1.34885 -0.00007 0.00366 -0.00467 -0.00101 -1.34986 D65 -2.32417 0.00001 -0.00166 0.00007 -0.00159 -2.32576 D66 0.82327 0.00000 0.00151 -0.00259 -0.00108 0.82218 D67 -0.24180 0.00000 0.00026 -0.00177 -0.00150 -0.24330 D68 2.90564 -0.00001 0.00343 -0.00442 -0.00100 2.90464 D69 -0.00090 0.00005 0.00024 0.00009 0.00034 -0.00057 D70 3.12851 -0.00000 0.00129 -0.00146 -0.00017 3.12834 D71 -3.13276 0.00008 -0.00232 0.00283 0.00051 -3.13225 D72 -0.00335 0.00002 -0.00128 0.00128 0.00000 -0.00335 D73 -3.13086 -0.00001 -0.00134 0.00141 0.00007 -3.13080 D74 0.01700 0.00001 -0.00138 0.00157 0.00019 0.01719 D75 0.00117 -0.00003 0.00118 -0.00129 -0.00011 0.00106 D76 -3.13415 -0.00002 0.00115 -0.00113 0.00002 -3.13413 D77 3.13303 -0.00006 0.00146 -0.00188 -0.00043 3.13261 D78 -0.00635 -0.00005 0.00129 -0.00164 -0.00035 -0.00670 D79 0.00341 0.00000 0.00043 -0.00036 0.00007 0.00348 D80 -3.13597 0.00001 0.00026 -0.00011 0.00015 -3.13582 D81 0.00076 0.00002 -0.00027 0.00040 0.00013 0.00089 D82 -3.14061 0.00001 -0.00054 0.00051 -0.00002 -3.14063 D83 3.13595 0.00000 -0.00025 0.00025 -0.00000 3.13595 D84 -0.00542 -0.00001 -0.00051 0.00036 -0.00015 -0.00557 D85 0.00537 -0.00001 -0.00003 -0.00022 -0.00025 0.00512 D86 3.14007 -0.00002 -0.00024 -0.00012 -0.00036 3.13971 D87 -3.13523 0.00000 -0.00047 0.00053 0.00006 -3.13516 D88 -0.00052 -0.00001 -0.00068 0.00063 -0.00005 -0.00057 D89 -3.09843 -0.00003 0.00134 -0.00342 -0.00208 -3.10051 D90 0.04271 -0.00003 0.00166 -0.00369 -0.00203 0.04068 D91 0.04212 -0.00005 0.00179 -0.00420 -0.00241 0.03971 D92 -3.09992 -0.00004 0.00211 -0.00447 -0.00235 -3.10228 D93 3.14093 0.00001 -0.00021 0.00030 0.00009 3.14102 D94 -0.00125 -0.00002 0.00057 -0.00063 -0.00005 -0.00131 D95 -0.00289 -0.00000 -0.00004 0.00005 0.00001 -0.00288 D96 3.13811 -0.00003 0.00075 -0.00088 -0.00013 3.13798 D97 3.14027 -0.00002 0.00014 -0.00033 -0.00019 3.14008 D98 -0.00073 0.00000 -0.00065 0.00061 -0.00004 -0.00077 D99 -0.00154 -0.00001 0.00040 -0.00044 -0.00004 -0.00158 D100 3.14065 0.00001 -0.00039 0.00050 0.00010 3.14075 D101 -3.14084 -0.00000 0.00019 -0.00027 -0.00008 -3.14092 D102 0.00446 -0.00001 0.00048 -0.00070 -0.00022 0.00423 D103 0.00120 -0.00000 -0.00013 -0.00000 -0.00014 0.00106 D104 -3.13669 -0.00001 0.00016 -0.00044 -0.00028 -3.13697 D105 3.14145 0.00000 -0.00025 0.00030 0.00005 3.14150 D106 0.00065 0.00000 0.00018 -0.00007 0.00011 0.00076 D107 -0.00058 0.00000 0.00007 0.00004 0.00011 -0.00048 D108 -3.14138 0.00000 0.00050 -0.00034 0.00016 -3.14122 D109 -0.00102 0.00000 0.00010 -0.00003 0.00007 -0.00095 D110 -3.14066 0.00000 0.00010 -0.00011 -0.00001 -3.14067 D111 3.13692 0.00001 -0.00019 0.00040 0.00021 3.13713 D112 -0.00272 0.00001 -0.00019 0.00032 0.00013 -0.00259 D113 -0.00020 -0.00000 0.00003 -0.00004 -0.00001 -0.00021 D114 -3.14142 -0.00000 0.00012 -0.00014 -0.00002 -3.14144 D115 3.14058 -0.00000 -0.00041 0.00034 -0.00007 3.14051 D116 -0.00064 -0.00000 -0.00032 0.00024 -0.00008 -0.00071 D117 0.00021 0.00000 0.00000 0.00002 0.00003 0.00024 D118 -3.14044 -0.00000 -0.00012 0.00008 -0.00004 -3.14049 D119 3.13986 0.00000 0.00001 0.00010 0.00011 3.13997 D120 -0.00079 0.00000 -0.00012 0.00016 0.00004 -0.00076 D121 0.00039 -0.00000 -0.00007 0.00001 -0.00006 0.00034 D122 3.14105 -0.00000 0.00006 -0.00004 0.00002 3.14106 D123 -3.14157 -0.00000 -0.00016 0.00011 -0.00005 3.14157 D124 -0.00092 0.00000 -0.00003 0.00006 0.00003 -0.00089 Item Value Threshold Converged? Maximum Force 0.000286 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.028148 0.000006 NO RMS Displacement 0.004162 0.000004 NO Predicted change in Energy=-3.998680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758065 -1.460465 2.597445 2 9 0 -3.562253 -1.032422 1.727097 3 9 0 -6.949378 -0.997926 -1.513207 4 8 0 -0.806645 0.381157 -1.200772 5 7 0 -2.246101 1.999796 0.851289 6 7 0 1.597532 -1.027126 0.203252 7 7 0 -2.018274 2.783140 -0.237920 8 7 0 -3.917229 3.426074 0.826777 9 7 0 8.779410 0.616927 -1.737132 10 6 0 -1.522685 -0.152789 -0.107979 11 6 0 -0.844405 -1.507474 0.256153 12 6 0 -1.423312 0.829807 1.081320 13 6 0 -2.985665 -0.393121 -0.483330 14 6 0 -0.761474 -2.421401 -0.961529 15 6 0 0.514594 -1.314722 0.864025 16 6 0 -3.939883 -0.819406 0.440594 17 6 0 -3.438793 -0.180677 -1.787078 18 6 0 2.686582 -0.897911 1.037066 19 6 0 -5.273118 -1.029562 0.129591 20 6 0 -4.766084 -0.379201 -2.153017 21 6 0 -3.383880 2.389294 1.455799 22 6 0 2.414317 -1.095552 2.372024 23 6 0 -5.661936 -0.801474 -1.182499 24 6 0 3.993348 -0.575603 0.461352 25 6 0 -3.049891 3.618410 -0.196855 26 6 0 5.145345 -0.480308 1.258780 27 6 0 4.112094 -0.354529 -0.919699 28 6 0 6.374133 -0.174113 0.701515 29 6 0 5.336629 -0.048082 -1.489035 30 6 0 6.480840 0.045231 -0.681735 31 6 0 7.743079 0.359316 -1.260774 32 1 0 -1.484968 -1.971977 1.014561 33 1 0 -0.381573 1.145392 1.189477 34 1 0 -1.753295 0.376211 2.016891 35 1 0 -0.117583 -1.979776 -1.723391 36 1 0 -1.752842 -2.581210 -1.393365 37 1 0 -0.348380 -3.392992 -0.681700 38 1 0 -1.058845 1.319224 -1.272175 39 1 0 -2.715897 0.144433 -2.527694 40 1 0 -5.977995 -1.356092 0.883809 41 1 0 -5.106329 -0.212003 -3.168183 42 1 0 -3.768068 1.898499 2.339533 43 1 0 3.087822 -1.052448 3.216132 44 1 0 -3.167946 4.398863 -0.935372 45 1 0 5.083255 -0.650642 2.329173 46 1 0 3.223863 -0.427168 -1.537799 47 1 0 7.257680 -0.103925 1.326958 48 1 0 5.417737 0.121143 -2.557594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.427852 0.000000 3 F 8.747347 4.687577 0.000000 4 O 4.501815 4.261924 6.303384 0.000000 5 N 4.903822 3.419597 6.057887 2.983786 0.000000 6 N 2.573839 5.380103 8.717611 3.120033 4.935151 7 N 5.809951 4.561105 6.343390 2.857386 1.360849 8 N 6.990844 4.562321 5.851601 4.801896 2.197166 9 N 9.351261 12.924314 15.813053 9.603943 11.409388 10 C 3.772420 2.881162 5.669031 1.411385 2.465187 11 C 2.837563 3.126668 6.376596 2.385578 3.823595 12 C 3.507476 2.908607 6.372565 2.406140 1.448713 13 C 4.964465 2.372161 4.139741 2.421231 2.837995 14 C 3.987316 4.123389 6.373444 2.813113 5.003739 15 C 1.756492 4.176754 7.839801 2.980782 4.313656 16 C 5.208999 1.357597 3.592530 3.735320 3.314433 17 C 6.202863 3.618030 3.614845 2.754562 3.624632 18 C 2.543703 6.288257 9.968230 4.341263 5.723860 19 C 6.530784 2.340746 2.347262 4.869227 4.342889 20 C 7.365612 4.114753 2.357742 4.142713 4.586480 21 C 5.768857 3.437086 5.744652 4.210953 1.345987 22 C 1.710890 6.011597 10.138211 5.031912 5.797698 23 C 7.479215 3.595519 1.343677 4.997279 4.863264 24 C 3.976547 7.674496 11.127465 5.168943 6.761320 25 C 6.935677 5.059086 6.184605 4.064457 2.089163 26 C 4.690518 8.737644 12.419105 6.497515 7.807076 27 C 4.984265 8.146206 11.096052 4.981388 7.007559 28 C 6.065432 10.025980 13.531430 7.449201 8.891386 29 C 6.297412 9.513282 12.322693 6.164995 8.195652 30 C 6.765375 10.384004 13.496306 7.313664 9.073587 31 C 8.184612 11.776028 14.757172 8.549963 10.340972 32 H 2.792555 2.388636 6.099029 3.302281 4.047340 33 H 3.173584 3.892124 7.418515 2.545198 2.078663 34 H 3.165020 2.310964 6.430328 3.354031 2.058522 35 H 4.439151 4.966800 6.905189 2.514347 5.195821 36 H 4.846368 3.925557 5.433704 3.115766 5.125172 37 H 3.963795 4.658709 7.071133 3.837140 5.918915 38 H 5.099195 4.559926 6.334482 0.973999 2.526233 39 H 6.396184 4.494948 4.500725 2.337094 3.883376 40 H 6.951399 2.579090 2.611045 5.840066 5.018971 41 H 8.318188 5.198176 2.598740 4.765483 5.406396 42 H 5.642255 3.001289 5.775259 4.858612 2.131083 43 H 2.444794 6.814773 11.095720 6.060622 6.584786 44 H 7.888351 6.061606 6.615016 4.667777 3.130092 45 H 4.408521 8.674852 12.636010 6.943777 7.932743 46 H 4.924236 7.554949 10.189269 4.124557 6.443478 47 H 6.760128 10.867068 14.515724 8.465108 9.745447 48 H 7.126602 10.016462 12.461484 6.375853 8.595594 6 7 8 9 10 6 N 0.000000 7 N 5.271320 0.000000 8 N 7.115642 2.270016 0.000000 9 N 7.618883 11.114409 13.254040 0.000000 10 C 3.255316 2.980298 4.406345 10.458478 0.000000 11 C 2.489294 4.475651 5.840185 10.055052 1.558149 12 C 3.653040 2.431025 3.609018 10.586998 1.545899 13 C 4.677505 3.329370 4.143723 11.874730 1.529366 14 C 2.977520 5.402815 6.881119 10.042981 2.540588 15 C 1.300802 4.941880 6.489807 8.877188 2.538777 16 C 5.546389 4.138998 4.263069 12.984065 2.566740 17 C 5.481099 3.633452 4.479932 12.244311 2.547866 18 C 1.377670 6.108305 7.896289 6.863925 4.425411 19 C 6.871044 5.026507 4.709267 14.271269 3.858875 20 C 6.816701 4.606350 4.907122 13.588438 3.840974 21 C 6.168895 2.211035 1.324780 12.699674 3.517334 22 C 2.318490 6.442354 7.932298 7.767378 4.747547 23 C 7.393990 5.197880 4.995334 14.521430 4.325365 24 C 2.451617 6.921686 8.872664 5.400172 5.561432 25 C 6.583284 1.328005 1.355393 12.300964 4.069669 26 C 3.741675 8.012967 9.878091 4.835891 6.814538 27 C 2.834860 6.920347 9.045063 4.836917 5.696518 28 C 4.877686 8.947646 10.903631 3.515409 7.938228 29 C 4.219386 7.979706 10.152174 3.515185 6.997748 30 C 5.077387 8.940249 11.037461 2.593091 8.026508 31 C 6.467870 10.109657 12.236243 1.169300 9.351234 32 H 3.324571 4.946136 5.923690 10.937628 2.137981 33 H 3.099892 2.720013 4.223023 9.631611 2.161204 34 H 4.060379 3.308730 3.924366 11.184297 2.201839 35 H 2.749748 5.338972 7.082647 9.268200 2.814560 36 H 4.023601 5.493793 6.760256 11.012474 2.757248 37 H 3.188579 6.413275 7.842949 10.025464 3.493861 38 H 3.839086 2.033037 4.124897 9.874242 1.933216 39 H 5.237966 3.562657 4.844053 11.532143 2.714244 40 H 7.613145 5.837029 5.207602 15.117643 4.720314 41 H 7.548029 5.205133 5.532565 13.983876 4.712840 42 H 6.473997 3.238461 2.155032 13.255219 3.903824 43 H 3.361407 7.260470 8.650833 7.727601 5.754640 44 H 7.310786 2.102081 2.147769 12.557276 4.910091 45 H 4.100189 8.295332 9.994274 5.639426 7.058755 46 H 2.456860 6.282974 8.451857 5.656321 4.964815 47 H 5.843996 9.840087 11.729861 3.496275 8.896979 48 H 4.851264 8.231729 10.465090 3.495684 7.365128 11 12 13 14 15 11 C 0.000000 12 C 2.545372 0.000000 13 C 2.524602 2.526783 0.000000 14 C 1.524759 3.896359 3.047888 0.000000 15 C 1.501179 2.898569 3.862193 2.487114 0.000000 16 C 3.176388 3.076290 1.394950 3.825522 4.501888 17 C 3.558937 3.648417 1.396501 3.587536 4.893227 18 C 3.667323 4.458497 5.894133 4.266672 2.218379 19 C 4.456222 4.379959 2.452176 4.845894 5.841089 20 C 4.738847 4.805909 2.440889 4.650498 6.153317 21 C 4.803425 2.532995 3.414766 5.988595 5.409994 22 C 3.907154 4.483338 6.148680 4.791252 2.435373 23 C 5.077082 5.074631 2.796071 5.165996 6.526960 24 C 4.930957 5.630252 7.045023 5.295271 3.579129 25 C 5.598579 3.472146 4.022260 6.503914 6.177930 26 C 6.159337 6.700384 8.316002 6.602130 4.721857 27 C 5.222910 6.003953 7.111265 5.293900 4.128637 28 C 7.354147 7.870976 9.437036 7.663739 5.971732 29 C 6.586402 7.285206 8.389940 6.564889 5.513011 30 C 7.546505 8.136310 9.478726 7.655957 6.311492 31 C 8.918007 9.472565 10.783160 8.952617 7.718041 32 H 1.096023 2.803257 2.643588 2.151827 2.110189 33 H 2.850089 1.093852 3.456386 4.182483 2.638408 34 H 2.733962 1.090840 2.891663 4.204917 3.054779 35 H 2.161003 4.179125 3.504443 1.090900 2.745299 36 H 2.167736 4.227020 2.671283 1.093084 3.441085 37 H 2.163512 4.700612 3.999232 1.092218 2.730054 38 H 3.220559 2.431317 2.695745 3.765263 3.738547 39 H 3.739130 3.894291 2.131001 3.585547 4.906014 40 H 5.174033 5.055917 3.427888 5.634913 6.492751 41 H 5.618570 5.719114 3.426143 5.350564 7.004961 42 H 4.948630 2.867592 3.719171 6.212741 5.553658 43 H 4.942766 5.333914 7.141988 5.843284 3.496098 44 H 6.457816 4.455216 4.816708 7.232412 7.031641 45 H 6.337880 6.788541 8.548916 6.937231 4.843586 46 H 4.575602 5.480512 6.298517 4.493547 3.727820 47 H 8.292186 8.734518 10.406099 8.655327 6.866552 48 H 7.055777 7.780993 8.670883 6.869833 6.148983 16 17 18 19 20 16 C 0.000000 17 C 2.370989 0.000000 18 C 6.653719 6.783099 0.000000 19 C 1.385064 2.785493 8.012344 0.000000 20 C 2.757391 1.391052 8.123295 2.427005 0.000000 21 C 3.411091 4.138117 6.916037 4.125121 4.753799 22 C 6.646994 7.238371 1.376700 8.008090 8.517471 23 C 2.366478 2.386057 8.639069 1.387366 1.386640 24 C 7.937003 7.774839 1.463887 9.283508 9.143366 25 C 4.570847 4.136800 7.404515 5.162649 4.769988 26 C 9.128296 9.113422 2.503810 10.493861 10.482701 27 C 8.179293 7.602530 2.481185 9.467781 8.963466 28 C 10.337476 10.123569 3.772865 11.692619 11.501950 29 C 9.506424 8.781483 3.758477 10.777290 10.129923 30 C 10.516591 9.983583 4.270854 11.830848 11.350688 31 C 11.864891 11.207268 5.694634 13.163718 12.562670 32 H 2.772086 3.856860 4.307662 4.002673 4.830756 33 H 4.133137 4.468213 3.689429 5.457196 5.720191 34 H 2.948793 4.197762 4.721858 4.234058 5.199584 35 H 4.543046 3.777731 4.080918 5.560215 4.935077 36 H 3.354178 2.959730 5.333758 4.137554 3.808615 37 H 4.558704 4.592546 4.288424 5.522412 5.546514 38 H 3.975890 2.859892 4.927119 5.024126 4.171829 39 H 3.352292 1.084798 6.555973 3.870246 2.148916 40 H 2.153688 3.868176 8.678036 1.082737 3.412529 41 H 3.840939 2.165436 8.881669 3.401696 1.083644 42 H 3.320015 4.632527 7.153938 3.965168 5.134876 43 H 7.559534 8.269752 2.221082 8.912495 9.537550 44 H 5.451559 4.665934 8.137679 5.918926 5.183300 45 H 9.220208 9.475742 2.733995 10.594159 10.824657 46 H 7.442254 6.671873 2.672115 8.679963 8.013742 47 H 11.255352 11.140809 4.648590 12.621861 12.520259 48 H 9.871110 8.895106 4.628095 11.083296 10.204128 21 22 23 24 25 21 C 0.000000 22 C 6.826618 0.000000 23 C 4.725585 8.828758 0.000000 24 C 8.012679 2.532657 9.796824 0.000000 25 C 2.086514 7.660167 5.227777 8.223758 0.000000 26 C 9.001173 3.012698 11.084237 1.404304 9.277945 27 C 8.328336 3.777168 9.787772 1.403665 8.221969 28 C 10.117254 4.395429 12.198772 2.426316 10.198163 29 C 9.521561 4.954279 11.028599 2.426251 9.243734 30 C 10.362258 5.211856 12.182556 2.807081 10.190071 31 C 11.632274 6.611321 13.455407 4.230872 11.324391 32 H 4.777158 4.220812 4.862531 5.680480 5.930341 33 H 3.260685 3.773228 6.107273 4.757302 3.893284 34 H 2.650686 4.434094 5.186570 6.029059 4.134452 35 H 6.313851 4.895385 5.693927 4.862567 6.501418 36 H 5.956839 5.809522 4.300342 6.362478 6.445872 37 H 6.871535 4.715501 5.933013 5.300457 7.529476 38 H 3.740679 5.583385 5.068910 5.667463 3.225963 39 H 4.621019 7.201660 3.373934 7.380164 4.196771 40 H 4.591788 8.527225 2.162666 10.010759 5.872589 41 H 5.578063 9.382679 2.144555 9.803563 5.265909 42 H 1.081419 6.869300 4.825070 8.359924 3.147560 43 H 7.538388 1.080734 9.796387 2.938737 8.434271 44 H 3.130924 8.502301 5.772743 8.830644 1.080948 45 H 9.038605 2.706107 11.305473 2.163858 9.526473 46 H 7.781797 4.048310 8.900773 2.147264 7.584513 47 H 10.930487 5.053083 13.179545 3.409929 11.064529 48 H 9.935808 5.899323 11.202734 3.410041 9.460692 26 27 28 29 30 26 C 0.000000 27 C 2.414373 0.000000 28 C 1.383553 2.788853 0.000000 29 C 2.788171 1.384753 2.427098 0.000000 30 C 2.413574 2.413999 1.404592 1.403445 0.000000 31 C 3.715016 3.716176 2.451355 2.451342 1.423792 32 H 6.800425 6.138779 8.068196 7.516885 8.390510 33 H 5.761469 5.185695 6.900635 6.426247 7.197535 34 H 6.992824 6.600025 8.251554 7.920768 8.671396 35 H 6.232187 4.601904 7.161212 5.790924 6.980321 36 H 7.683271 6.291259 8.731000 7.529043 8.671685 37 H 6.513847 5.402289 7.580676 6.645265 7.645890 38 H 6.938013 5.446494 7.834198 6.543596 7.669324 39 H 8.747961 7.032502 9.651835 8.121519 9.380692 40 H 11.164062 10.298818 12.409890 11.634518 12.634762 41 H 11.169907 9.489748 12.115156 10.578364 11.853737 42 H 9.288471 8.820186 10.480604 10.066907 10.844482 43 H 2.896890 4.317560 4.230202 5.310790 5.283072 44 H 9.885920 8.694479 10.707137 9.612994 10.588556 45 H 1.085637 3.403822 2.131364 3.873756 3.391615 46 H 3.393489 1.084563 3.873340 2.147060 3.400574 47 H 2.146688 3.873626 1.084786 3.409306 2.158837 48 H 3.873068 2.147945 3.409349 1.084912 2.157498 31 32 33 34 35 31 C 0.000000 32 H 9.786161 0.000000 33 H 8.522419 3.311505 0.000000 34 H 10.046118 2.567226 1.777040 0.000000 35 H 8.214340 3.060423 4.280323 4.713378 0.000000 36 H 9.941669 2.498206 4.736984 4.513999 1.773333 37 H 8.937945 2.487653 4.909107 4.843869 1.770754 38 H 8.854119 4.030229 2.559032 3.491345 3.460198 39 H 10.537621 4.306037 4.502039 4.651191 3.451146 40 H 13.993203 4.536926 6.137653 4.704555 6.444447 41 H 13.002765 5.805783 6.569250 6.202727 5.486350 42 H 12.158857 4.684942 3.654880 2.545736 6.698837 43 H 6.611141 5.157796 4.579796 5.188030 5.960994 44 H 11.639343 6.871845 4.781624 5.186407 7.114262 45 H 4.580655 6.827569 5.864213 6.920286 6.725964 46 H 4.595499 5.574412 4.786455 6.168739 3.689214 47 H 2.673305 8.945452 7.741956 9.050094 8.198655 48 H 2.673142 8.049148 6.980088 8.509681 5.979090 36 37 38 39 40 36 H 0.000000 37 H 1.771432 0.000000 38 H 3.963547 4.801917 0.000000 39 H 3.105368 4.639635 2.387946 0.000000 40 H 4.953621 6.188081 6.000302 4.952899 0.000000 41 H 4.473142 6.240142 4.724578 2.500287 4.299696 42 H 6.169559 6.987274 4.551910 5.279556 4.194672 43 H 6.856866 5.699011 6.554737 8.252711 9.365947 44 H 7.136784 8.290193 3.747788 4.565086 6.657724 45 H 8.019764 6.788851 7.387521 9.222152 11.177566 46 H 5.424790 4.721222 4.632713 6.048750 9.560402 47 H 9.732759 8.526711 8.828671 10.695432 13.302157 48 H 7.750828 7.008297 6.710723 8.133723 11.995340 41 42 43 44 45 41 H 0.000000 42 H 6.048148 0.000000 43 H 10.421610 7.515301 0.000000 44 H 5.477486 4.163768 9.278276 0.000000 45 H 11.586240 9.211089 2.220338 10.209656 0.000000 46 H 8.490969 8.326436 4.796806 8.031732 4.296597 47 H 13.156241 11.251761 4.675082 11.579590 2.455902 48 H 10.547027 10.560296 6.335751 9.728537 4.958631 46 47 48 46 H 0.000000 47 H 4.958124 0.000000 48 H 2.480667 4.304160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2927744 0.0607434 0.0594761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4063389739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= 0.000094 0.000325 0.000262 Rot= 1.000000 0.000004 -0.000041 0.000019 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 815 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1613 1006. Error on total polarization charges = 0.00859 SCF Done: E(RM06L) = -1795.28673976 A.U. after 9 cycles NFock= 9 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 -0.000002841 0.000000961 -0.000020551 2 9 -0.000031962 -0.000030643 0.000043232 3 9 0.000095831 0.000028224 0.000031160 4 8 0.000005345 0.000019590 0.000033679 5 7 0.000096089 -0.000112688 0.000117605 6 7 -0.000098977 -0.000030936 0.000072264 7 7 -0.000172955 0.000084478 0.000000054 8 7 0.000251599 -0.000096273 -0.000025155 9 7 -0.000013967 -0.000003367 0.000037347 10 6 0.000011185 0.000078822 -0.000033527 11 6 0.000011111 -0.000078557 -0.000001293 12 6 0.000021913 0.000008031 0.000086254 13 6 -0.000065884 0.000034190 0.000053062 14 6 -0.000015523 -0.000101360 -0.000060399 15 6 -0.000041731 0.000057695 0.000003588 16 6 -0.000074719 0.000000596 -0.000053798 17 6 -0.000078467 0.000024879 -0.000099470 18 6 -0.000023613 -0.000016961 0.000059808 19 6 0.000091495 0.000010743 0.000076065 20 6 0.000042860 -0.000010506 0.000020169 21 6 -0.000150945 -0.000155819 0.000127692 22 6 0.000082641 0.000014906 -0.000018325 23 6 -0.000131211 -0.000032395 -0.000093780 24 6 0.000063274 -0.000012962 0.000079255 25 6 -0.000043811 0.000240321 -0.000218378 26 6 0.000053893 0.000023982 0.000018480 27 6 0.000064803 0.000015415 -0.000208842 28 6 -0.000060364 -0.000029731 0.000084919 29 6 -0.000065425 -0.000009669 0.000023897 30 6 0.000012844 0.000012911 -0.000030006 31 6 -0.000040374 -0.000002923 -0.000041698 32 1 -0.000017160 0.000003310 0.000012157 33 1 0.000005893 0.000013682 -0.000024272 34 1 0.000054019 0.000039018 -0.000028284 35 1 0.000011065 0.000015717 0.000000792 36 1 0.000047679 -0.000014283 0.000011198 37 1 0.000000912 0.000013877 -0.000017969 38 1 0.000017050 0.000033345 -0.000044384 39 1 0.000018118 0.000020280 0.000032558 40 1 -0.000016849 -0.000003803 -0.000000912 41 1 -0.000011767 0.000002258 -0.000017636 42 1 0.000023778 -0.000073852 0.000004605 43 1 0.000030015 -0.000025166 0.000004348 44 1 0.000008991 0.000020927 -0.000015785 45 1 -0.000004846 0.000010924 0.000014684 46 1 0.000040401 0.000012682 0.000011144 47 1 0.000006468 -0.000005125 0.000028602 48 1 -0.000005882 0.000005257 -0.000034152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251599 RMS 0.000064190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235084 RMS 0.000050991 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= -2.04D-06 DEPred=-4.00D-06 R= 5.11D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0594D-02 Trust test= 5.11D-01 RLast= 2.02D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.00318 0.00375 0.00462 0.00683 0.00828 Eigenvalues --- 0.00944 0.01090 0.01285 0.01472 0.01591 Eigenvalues --- 0.01676 0.01697 0.01759 0.01801 0.01947 Eigenvalues --- 0.02041 0.02044 0.02120 0.02127 0.02147 Eigenvalues --- 0.02163 0.02171 0.02173 0.02174 0.02192 Eigenvalues --- 0.02208 0.02214 0.02230 0.02238 0.02257 Eigenvalues --- 0.02261 0.02272 0.02320 0.02395 0.02456 Eigenvalues --- 0.02481 0.02596 0.02836 0.03890 0.04854 Eigenvalues --- 0.04933 0.05400 0.05446 0.05648 0.05687 Eigenvalues --- 0.05930 0.06580 0.07524 0.09266 0.12671 Eigenvalues --- 0.14752 0.15956 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16009 0.16031 0.16214 0.16931 Eigenvalues --- 0.17301 0.19046 0.19796 0.21856 0.22092 Eigenvalues --- 0.22321 0.22531 0.23222 0.23389 0.23690 Eigenvalues --- 0.24038 0.24556 0.24660 0.24802 0.24926 Eigenvalues --- 0.24992 0.25000 0.25000 0.25179 0.26076 Eigenvalues --- 0.27408 0.28094 0.28446 0.29273 0.29950 Eigenvalues --- 0.31419 0.32025 0.32840 0.33178 0.34130 Eigenvalues --- 0.34327 0.34529 0.34591 0.34797 0.35184 Eigenvalues --- 0.35306 0.35376 0.35379 0.35495 0.35537 Eigenvalues --- 0.35639 0.35720 0.35773 0.35901 0.35997 Eigenvalues --- 0.36674 0.39512 0.41426 0.41692 0.42224 Eigenvalues --- 0.42802 0.42922 0.44133 0.44960 0.45756 Eigenvalues --- 0.46540 0.46704 0.46812 0.47051 0.47423 Eigenvalues --- 0.47549 0.48050 0.48475 0.49195 0.51904 Eigenvalues --- 0.52197 0.52841 0.54549 0.55407 0.59059 Eigenvalues --- 0.61280 0.64228 1.21889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.96000829D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96144 0.42685 -0.16036 -0.11199 -0.13546 RFO-DIIS coefs: 0.01952 Iteration 1 RMS(Cart)= 0.00560296 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31929 0.00002 -0.00050 0.00018 -0.00033 3.31896 R2 3.23311 0.00005 -0.00002 0.00010 0.00008 3.23320 R3 2.56549 0.00004 -0.00015 0.00008 -0.00006 2.56542 R4 2.53918 -0.00010 0.00024 -0.00017 0.00007 2.53926 R5 2.66713 0.00004 -0.00002 0.00026 0.00024 2.66737 R6 1.84059 0.00003 0.00001 -0.00002 -0.00000 1.84059 R7 2.57163 0.00020 -0.00035 0.00049 0.00014 2.57177 R8 2.73767 -0.00007 0.00028 -0.00030 -0.00002 2.73765 R9 2.54355 -0.00005 0.00002 -0.00020 -0.00018 2.54337 R10 2.45816 -0.00005 0.00010 -0.00006 0.00004 2.45820 R11 2.60342 0.00006 -0.00029 0.00025 -0.00004 2.60338 R12 2.50957 -0.00001 0.00012 -0.00012 0.00001 2.50957 R13 2.50347 0.00007 -0.00017 0.00029 0.00012 2.50359 R14 2.56132 0.00003 -0.00020 0.00020 -0.00000 2.56132 R15 2.20966 -0.00003 -0.00004 0.00001 -0.00004 2.20962 R16 2.94447 0.00015 -0.00083 0.00078 -0.00006 2.94442 R17 2.92133 -0.00001 -0.00012 0.00009 -0.00002 2.92130 R18 2.89008 0.00015 -0.00026 0.00023 -0.00003 2.89005 R19 2.88138 0.00010 -0.00023 0.00029 0.00006 2.88144 R20 2.83682 0.00003 -0.00010 0.00017 0.00007 2.83689 R21 2.07118 0.00002 0.00014 0.00000 0.00014 2.07132 R22 2.06708 0.00001 -0.00001 0.00001 -0.00000 2.06708 R23 2.06139 -0.00006 0.00011 -0.00012 -0.00001 2.06138 R24 2.63607 0.00006 0.00011 -0.00008 0.00004 2.63611 R25 2.63900 0.00008 -0.00031 0.00020 -0.00011 2.63890 R26 2.06150 0.00001 -0.00002 -0.00002 -0.00004 2.06146 R27 2.06563 -0.00005 0.00008 -0.00008 -0.00001 2.06562 R28 2.06399 -0.00001 0.00006 -0.00005 0.00001 2.06400 R29 2.61739 -0.00005 0.00011 -0.00012 -0.00000 2.61739 R30 2.62871 -0.00002 0.00014 -0.00006 0.00007 2.62878 R31 2.04997 -0.00001 0.00003 -0.00002 0.00002 2.04999 R32 2.60159 -0.00005 0.00014 -0.00013 0.00001 2.60159 R33 2.76635 0.00006 -0.00013 0.00017 0.00005 2.76639 R34 2.62174 0.00006 -0.00016 0.00016 0.00001 2.62175 R35 2.04608 0.00001 -0.00004 0.00004 -0.00000 2.04607 R36 2.62037 0.00000 -0.00017 0.00010 -0.00007 2.62030 R37 2.04779 0.00002 -0.00008 0.00007 -0.00001 2.04778 R38 2.04358 0.00002 0.00001 0.00006 0.00008 2.04366 R39 2.04229 0.00002 -0.00006 0.00007 0.00001 2.04230 R40 2.65375 0.00001 -0.00009 0.00006 -0.00003 2.65372 R41 2.65254 0.00016 -0.00047 0.00047 -0.00000 2.65254 R42 2.04270 0.00003 -0.00007 0.00013 0.00006 2.04276 R43 2.61454 -0.00009 0.00016 -0.00020 -0.00004 2.61449 R44 2.05156 0.00001 0.00005 0.00000 0.00005 2.05161 R45 2.61680 -0.00010 0.00025 -0.00024 0.00001 2.61682 R46 2.04953 -0.00004 0.00014 -0.00014 -0.00000 2.04952 R47 2.65429 0.00009 -0.00025 0.00024 -0.00001 2.65429 R48 2.04995 0.00002 -0.00002 0.00005 0.00003 2.04998 R49 2.65213 0.00002 -0.00012 0.00008 -0.00003 2.65209 R50 2.05019 0.00003 -0.00007 0.00010 0.00003 2.05021 R51 2.69058 -0.00005 0.00026 -0.00020 0.00006 2.69063 A1 1.55726 0.00004 -0.00012 0.00024 0.00011 1.55737 A2 1.86477 0.00009 -0.00051 0.00057 0.00006 1.86482 A3 2.09080 0.00020 0.00004 0.00023 0.00027 2.09107 A4 1.91178 -0.00002 -0.00001 0.00003 0.00002 1.91180 A5 2.26853 -0.00018 -0.00011 -0.00032 -0.00043 2.26810 A6 1.95131 0.00006 -0.00021 0.00025 0.00004 1.95135 A7 1.77956 0.00013 -0.00071 0.00095 0.00024 1.77980 A8 1.78444 0.00024 -0.00112 0.00152 0.00040 1.78484 A9 1.86399 0.00005 -0.00092 0.00128 0.00036 1.86435 A10 1.89926 -0.00000 -0.00033 0.00029 -0.00005 1.89922 A11 1.93342 -0.00003 0.00023 -0.00030 -0.00007 1.93336 A12 1.92287 -0.00009 0.00063 -0.00075 -0.00012 1.92275 A13 1.91468 0.00003 0.00037 -0.00040 -0.00004 1.91465 A14 1.92857 0.00003 0.00000 -0.00008 -0.00008 1.92849 A15 1.93710 0.00010 -0.00043 0.00068 0.00024 1.93734 A16 1.95744 -0.00002 -0.00018 0.00018 0.00001 1.95744 A17 1.85018 -0.00004 0.00041 -0.00055 -0.00014 1.85004 A18 1.92955 -0.00004 -0.00008 0.00017 0.00009 1.92963 A19 1.90749 0.00000 0.00012 -0.00020 -0.00008 1.90741 A20 1.87896 0.00001 0.00021 -0.00035 -0.00014 1.87882 A21 1.93335 -0.00002 -0.00007 -0.00008 -0.00015 1.93320 A22 1.90031 0.00005 0.00030 -0.00001 0.00029 1.90061 A23 1.87570 -0.00004 -0.00034 0.00005 -0.00029 1.87541 A24 1.89723 0.00001 0.00003 0.00019 0.00022 1.89745 A25 1.95635 0.00001 -0.00007 -0.00001 -0.00008 1.95627 A26 1.89996 -0.00001 0.00017 -0.00016 0.00001 1.89998 A27 2.14102 0.00010 -0.00003 -0.00008 -0.00011 2.14092 A28 2.11252 -0.00007 -0.00003 0.00006 0.00003 2.11255 A29 2.02960 -0.00003 0.00006 0.00002 0.00008 2.02968 A30 1.92536 -0.00003 0.00005 -0.00012 -0.00008 1.92529 A31 1.93243 0.00003 -0.00013 0.00017 0.00004 1.93247 A32 1.92747 0.00001 0.00009 -0.00003 0.00006 1.92753 A33 1.89505 0.00000 -0.00005 0.00007 0.00002 1.89506 A34 1.89210 0.00000 -0.00002 -0.00001 -0.00003 1.89207 A35 1.89039 -0.00002 0.00007 -0.00008 -0.00001 1.89038 A36 1.98695 -0.00006 0.00031 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A55 2.13648 -0.00001 -0.00000 0.00000 -0.00000 2.13648 A56 2.21451 0.00012 -0.00070 0.00094 0.00024 2.21475 A57 1.92819 -0.00004 0.00001 -0.00014 -0.00013 1.92806 A58 2.10469 0.00004 -0.00012 0.00018 0.00006 2.10475 A59 2.25029 0.00000 0.00011 -0.00005 0.00006 2.25035 A60 2.06833 -0.00000 -0.00008 0.00001 -0.00007 2.06826 A61 2.08436 0.00001 0.00002 -0.00001 0.00002 2.08437 A62 2.13050 -0.00001 0.00005 -0.00000 0.00005 2.13055 A63 2.12223 -0.00010 0.00052 -0.00056 -0.00004 2.12219 A64 2.09109 0.00007 -0.00031 0.00039 0.00008 2.09117 A65 2.06987 0.00003 -0.00021 0.00017 -0.00004 2.06983 A66 2.01662 -0.00023 0.00114 -0.00157 -0.00044 2.01618 A67 2.11511 0.00010 -0.00045 0.00067 0.00022 2.11533 A68 2.15142 0.00013 -0.00069 0.00090 0.00022 2.15164 A69 2.11165 -0.00002 0.00011 -0.00010 0.00002 2.11167 A70 2.09706 0.00001 -0.00006 0.00006 0.00000 2.09706 A71 2.07446 0.00001 -0.00005 0.00004 -0.00002 2.07445 A72 2.11085 -0.00002 0.00005 -0.00006 -0.00001 2.11085 A73 2.07247 0.00003 -0.00016 0.00020 0.00004 2.07251 A74 2.09986 -0.00001 0.00011 -0.00014 -0.00003 2.09983 A75 2.09288 -0.00001 0.00020 -0.00014 0.00006 2.09295 A76 2.10073 -0.00001 0.00008 -0.00012 -0.00004 2.10069 A77 2.08957 0.00002 -0.00028 0.00026 -0.00002 2.08955 A78 2.09344 -0.00002 0.00027 -0.00021 0.00006 2.09350 A79 2.10085 0.00000 -0.00003 -0.00001 -0.00004 2.10081 A80 2.08890 0.00002 -0.00024 0.00022 -0.00002 2.08888 A81 2.08767 0.00005 -0.00042 0.00033 -0.00009 2.08758 A82 2.09706 -0.00001 0.00024 -0.00018 0.00006 2.09712 A83 2.09845 -0.00004 0.00019 -0.00015 0.00003 2.09848 A84 3.14232 -0.00006 -0.00092 0.00123 0.00031 3.14263 A85 3.14201 -0.00000 0.00002 -0.00009 -0.00007 3.14194 D1 0.00732 0.00000 0.00016 -0.00018 -0.00002 0.00730 D2 -3.12859 -0.00002 0.00104 -0.00139 -0.00035 -3.12895 D3 -0.00667 -0.00000 -0.00011 0.00020 0.00009 -0.00658 D4 3.14125 0.00002 -0.00027 0.00075 0.00048 -3.14146 D5 -2.87319 0.00004 -0.00001 -0.00195 -0.00196 -2.87515 D6 -0.79780 -0.00004 0.00005 -0.00197 -0.00192 -0.79972 D7 1.32572 -0.00001 -0.00002 -0.00207 -0.00210 1.32362 D8 3.00666 -0.00001 -0.00049 0.00023 -0.00026 3.00639 D9 0.01524 0.00004 0.00005 0.00062 0.00067 0.01591 D10 -1.03342 -0.00003 0.00163 -0.00237 -0.00074 -1.03416 D11 1.05198 0.00000 0.00181 -0.00219 -0.00037 1.05160 D12 3.10730 -0.00000 0.00199 -0.00235 -0.00036 3.10693 D13 1.92313 -0.00005 0.00097 -0.00280 -0.00183 1.92130 D14 -2.27466 -0.00002 0.00115 -0.00261 -0.00146 -2.27613 D15 -0.21935 -0.00003 0.00133 -0.00277 -0.00145 -0.22080 D16 -0.02188 -0.00004 -0.00004 -0.00069 -0.00073 -0.02260 D17 3.12923 -0.00002 -0.00050 -0.00071 -0.00121 3.12802 D18 -2.99322 -0.00004 0.00056 -0.00031 0.00025 -2.99297 D19 0.15788 -0.00002 0.00010 -0.00034 -0.00024 0.15765 D20 -0.00572 0.00000 -0.00016 0.00011 -0.00005 -0.00577 D21 3.12991 0.00003 -0.00108 0.00137 0.00029 3.13021 D22 0.00040 -0.00001 0.00007 0.00006 0.00012 0.00053 D23 3.14078 -0.00001 0.00019 -0.00054 -0.00035 3.14043 D24 -0.00430 -0.00002 -0.00007 -0.00035 -0.00043 -0.00473 D25 3.12868 -0.00002 -0.00006 -0.00027 -0.00033 3.12835 D26 0.01770 0.00003 -0.00002 0.00045 0.00043 0.01813 D27 -3.13393 0.00001 0.00048 0.00046 0.00094 -3.13299 D28 -0.00817 -0.00001 0.00006 -0.00005 0.00001 -0.00815 D29 -3.14095 -0.00001 0.00004 -0.00013 -0.00008 -3.14104 D30 -0.94619 0.00002 0.00122 0.00032 0.00154 -0.94465 D31 1.22166 0.00002 0.00065 0.00119 0.00184 1.22350 D32 -3.01555 -0.00001 0.00106 0.00053 0.00159 -3.01396 D33 -3.00616 0.00003 0.00180 -0.00036 0.00145 -3.00471 D34 -0.83831 0.00003 0.00124 0.00051 0.00175 -0.83656 D35 1.20766 0.00000 0.00164 -0.00015 0.00150 1.20916 D36 1.15017 0.00003 0.00116 0.00050 0.00165 1.15183 D37 -2.96516 0.00003 0.00059 0.00136 0.00195 -2.96321 D38 -0.91919 0.00000 0.00100 0.00071 0.00170 -0.91749 D39 1.27882 0.00007 0.00423 -0.00018 0.00405 1.28287 D40 -0.80842 0.00002 0.00389 -0.00025 0.00364 -0.80478 D41 -2.90944 0.00002 0.00370 -0.00017 0.00353 -2.90591 D42 -2.96625 0.00009 0.00329 0.00111 0.00440 -2.96185 D43 1.22969 0.00004 0.00294 0.00104 0.00399 1.23368 D44 -0.87132 0.00003 0.00276 0.00112 0.00388 -0.86745 D45 -0.84765 0.00009 0.00416 0.00005 0.00422 -0.84343 D46 -2.93490 0.00003 0.00382 -0.00001 0.00381 -2.93109 D47 1.24727 0.00003 0.00363 0.00006 0.00370 1.25097 D48 -3.05350 0.00001 0.00197 -0.00070 0.00127 -3.05223 D49 0.07773 0.00001 0.00188 -0.00061 0.00127 0.07899 D50 1.17615 -0.00006 0.00273 -0.00184 0.00089 1.17704 D51 -1.97581 -0.00005 0.00264 -0.00176 0.00088 -1.97492 D52 -0.94729 0.00001 0.00170 -0.00059 0.00111 -0.94617 D53 2.18394 0.00002 0.00161 -0.00050 0.00111 2.18505 D54 1.11859 0.00000 -0.00144 0.00080 -0.00064 1.11796 D55 -0.97957 -0.00000 -0.00132 0.00069 -0.00063 -0.98021 D56 -3.07330 -0.00001 -0.00138 0.00069 -0.00068 -3.07398 D57 -1.06503 -0.00001 -0.00084 -0.00005 -0.00089 -1.06591 D58 3.11999 -0.00002 -0.00071 -0.00017 -0.00088 3.11911 D59 1.02627 -0.00002 -0.00077 -0.00016 -0.00093 1.02534 D60 -3.13017 0.00001 -0.00112 0.00040 -0.00071 -3.13088 D61 1.05485 0.00000 -0.00099 0.00029 -0.00071 1.05415 D62 -1.03887 -0.00000 -0.00105 0.00029 -0.00076 -1.03963 D63 1.78538 -0.00006 -0.00112 -0.00098 -0.00210 1.78327 D64 -1.34986 -0.00008 -0.00014 -0.00233 -0.00247 -1.35233 D65 -2.32576 0.00003 -0.00188 0.00017 -0.00172 -2.32748 D66 0.82218 0.00000 -0.00090 -0.00118 -0.00208 0.82010 D67 -0.24330 0.00001 -0.00165 -0.00020 -0.00185 -0.24516 D68 2.90464 -0.00002 -0.00067 -0.00155 -0.00222 2.90242 D69 -0.00057 -0.00000 -0.00032 0.00035 0.00003 -0.00054 D70 3.12834 0.00001 -0.00032 0.00025 -0.00007 3.12826 D71 -3.13225 -0.00000 -0.00023 0.00027 0.00004 -3.13222 D72 -0.00335 0.00000 -0.00023 0.00016 -0.00007 -0.00342 D73 -3.13080 -0.00001 0.00053 -0.00060 -0.00007 -3.13087 D74 0.01719 -0.00001 0.00081 -0.00089 -0.00007 0.01712 D75 0.00106 -0.00001 0.00044 -0.00052 -0.00008 0.00099 D76 -3.13413 -0.00001 0.00073 -0.00081 -0.00008 -3.13421 D77 3.13261 0.00001 -0.00012 0.00016 0.00004 3.13265 D78 -0.00670 0.00001 -0.00010 0.00009 -0.00002 -0.00672 D79 0.00348 0.00001 -0.00012 0.00027 0.00014 0.00363 D80 -3.13582 0.00000 -0.00011 0.00019 0.00009 -3.13573 D81 0.00089 0.00001 -0.00028 0.00042 0.00014 0.00103 D82 -3.14063 0.00000 -0.00011 0.00007 -0.00003 -3.14067 D83 3.13595 0.00001 -0.00058 0.00072 0.00014 3.13609 D84 -0.00557 0.00000 -0.00040 0.00037 -0.00003 -0.00560 D85 0.00512 0.00001 0.00005 -0.00019 -0.00014 0.00497 D86 3.13971 -0.00002 0.00022 -0.00080 -0.00058 3.13914 D87 -3.13516 0.00002 -0.00008 0.00046 0.00037 -3.13479 D88 -0.00057 -0.00001 0.00009 -0.00015 -0.00006 -0.00063 D89 -3.10051 -0.00003 -0.00242 -0.00058 -0.00299 -3.10351 D90 0.04068 -0.00003 -0.00231 -0.00071 -0.00302 0.03767 D91 0.03971 -0.00004 -0.00228 -0.00125 -0.00353 0.03618 D92 -3.10228 -0.00004 -0.00217 -0.00138 -0.00355 -3.10583 D93 3.14102 0.00000 -0.00016 0.00028 0.00013 3.14115 D94 -0.00131 -0.00001 0.00030 -0.00037 -0.00008 -0.00138 D95 -0.00288 0.00001 -0.00017 0.00036 0.00019 -0.00269 D96 3.13798 -0.00000 0.00028 -0.00030 -0.00002 3.13796 D97 3.14008 -0.00001 0.00036 -0.00062 -0.00027 3.13982 D98 -0.00077 -0.00000 -0.00010 0.00004 -0.00006 -0.00083 D99 -0.00158 -0.00001 0.00018 -0.00028 -0.00010 -0.00168 D100 3.14075 0.00001 -0.00028 0.00039 0.00011 3.14086 D101 -3.14092 -0.00001 -0.00001 -0.00020 -0.00021 -3.14113 D102 0.00423 -0.00001 -0.00016 -0.00027 -0.00043 0.00380 D103 0.00106 -0.00000 -0.00012 -0.00007 -0.00019 0.00088 D104 -3.13697 -0.00001 -0.00027 -0.00014 -0.00041 -3.13738 D105 3.14150 0.00001 -0.00003 0.00020 0.00018 -3.14151 D106 0.00076 0.00000 0.00006 0.00011 0.00017 0.00092 D107 -0.00048 0.00000 0.00008 0.00008 0.00016 -0.00032 D108 -3.14122 0.00000 0.00016 -0.00002 0.00014 -3.14107 D109 -0.00095 0.00000 0.00008 0.00001 0.00009 -0.00086 D110 -3.14067 0.00000 -0.00004 0.00003 -0.00001 -3.14068 D111 3.13713 0.00001 0.00023 0.00008 0.00031 3.13743 D112 -0.00259 0.00000 0.00011 0.00009 0.00021 -0.00238 D113 -0.00021 -0.00000 0.00000 -0.00003 -0.00003 -0.00024 D114 -3.14144 -0.00000 0.00004 -0.00011 -0.00008 -3.14152 D115 3.14051 0.00000 -0.00008 0.00007 -0.00002 3.14050 D116 -0.00071 -0.00000 -0.00005 -0.00002 -0.00006 -0.00078 D117 0.00024 0.00000 0.00000 0.00004 0.00004 0.00028 D118 -3.14049 0.00000 -0.00011 0.00009 -0.00001 -3.14050 D119 3.13997 0.00000 0.00012 0.00002 0.00014 3.14011 D120 -0.00076 0.00000 0.00001 0.00008 0.00008 -0.00067 D121 0.00034 -0.00000 -0.00004 -0.00003 -0.00007 0.00026 D122 3.14106 -0.00000 0.00007 -0.00008 -0.00002 3.14105 D123 3.14157 0.00000 -0.00008 0.00005 -0.00003 3.14154 D124 -0.00089 0.00000 0.00003 -0.00000 0.00003 -0.00086 Item Value Threshold Converged? Maximum Force 0.000235 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.033661 0.000006 NO RMS Displacement 0.005604 0.000004 NO Predicted change in Energy=-2.151307D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757230 -1.455941 2.595790 2 9 0 -3.559805 -1.028149 1.727212 3 9 0 -6.949927 -0.996190 -1.510033 4 8 0 -0.807126 0.383938 -1.203946 5 7 0 -2.249354 1.999064 0.852157 6 7 0 1.598981 -1.025996 0.201965 7 7 0 -2.027865 2.784269 -0.237111 8 7 0 -3.926242 3.418329 0.833260 9 7 0 8.784190 0.608245 -1.734799 10 6 0 -1.521919 -0.150517 -0.110425 11 6 0 -0.843203 -1.505104 0.253134 12 6 0 -1.421640 0.831927 1.078908 13 6 0 -2.985222 -0.391029 -0.484337 14 6 0 -0.759113 -2.418472 -0.964930 15 6 0 0.515282 -1.312120 0.862171 16 6 0 -3.938629 -0.816364 0.440892 17 6 0 -3.439429 -0.179751 -1.787837 18 6 0 2.687413 -0.896419 1.036495 19 6 0 -5.272168 -1.026584 0.131246 20 6 0 -4.767078 -0.378567 -2.152464 21 6 0 -3.387247 2.382913 1.459842 22 6 0 2.413976 -1.092397 2.371462 23 6 0 -5.662076 -0.799759 -1.180743 24 6 0 3.994976 -0.576053 0.461443 25 6 0 -3.062581 3.615523 -0.192554 26 6 0 5.145667 -0.477035 1.260275 27 6 0 4.115883 -0.360716 -0.920326 28 6 0 6.375261 -0.172986 0.703672 29 6 0 5.341282 -0.056428 -1.488976 30 6 0 6.484209 0.040498 -0.680316 31 6 0 7.747334 0.352379 -1.258689 32 1 0 -1.484076 -1.970334 1.010942 33 1 0 -0.380603 1.150883 1.183876 34 1 0 -1.747169 0.376901 2.015339 35 1 0 -0.115530 -1.975823 -1.726430 36 1 0 -1.750215 -2.579140 -1.397045 37 1 0 -0.345038 -3.389760 -0.685485 38 1 0 -1.061043 1.321487 -1.276053 39 1 0 -2.717142 0.144670 -2.529362 40 1 0 -5.976451 -1.352264 0.886384 41 1 0 -5.108172 -0.212239 -3.167482 42 1 0 -3.767511 1.889009 2.343590 43 1 0 3.086877 -1.049180 3.216054 44 1 0 -3.185759 4.396326 -0.929912 45 1 0 5.081871 -0.642536 2.331354 46 1 0 3.228679 -0.436089 -1.539568 47 1 0 7.257774 -0.099882 1.330266 48 1 0 5.424046 0.108284 -2.558128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424277 0.000000 3 F 8.744679 4.687611 0.000000 4 O 4.502262 4.261798 6.303368 0.000000 5 N 4.900700 3.412773 6.053665 2.986003 0.000000 6 N 2.573674 5.379540 8.718696 3.123116 4.937957 7 N 5.810462 4.554112 6.335527 2.861217 1.360922 8 N 6.985695 4.550230 5.841376 4.804855 2.196958 9 N 9.351308 12.924299 15.817306 9.608614 11.417785 10 C 3.771240 2.880994 5.668980 1.411510 2.465040 11 C 2.837577 3.127349 6.376505 2.385972 3.822993 12 C 3.504675 2.907220 6.372329 2.406189 1.448701 13 C 4.962577 2.372133 4.139704 2.421263 2.835535 14 C 3.988043 4.126075 6.375437 2.812994 5.003723 15 C 1.756320 4.175556 7.839420 2.982318 4.313613 16 C 5.206125 1.357564 3.592542 3.735308 3.308990 17 C 6.201354 3.617988 3.614878 2.754577 3.623959 18 C 2.543634 6.286666 9.968604 4.344041 5.726209 19 C 6.527785 2.340791 2.347252 4.869180 4.337242 20 C 7.363738 4.114772 2.357754 4.142743 4.584736 21 C 5.762280 3.425873 5.738569 4.212920 1.345891 22 C 1.710934 6.008763 10.136958 5.033746 5.797591 23 C 7.476649 3.595540 1.343717 4.997222 4.859296 24 C 3.976511 7.673413 11.128976 5.172551 6.765762 25 C 6.934376 5.049398 6.173743 4.068554 2.089425 26 C 4.690441 8.735387 12.419642 6.499954 7.809223 27 C 4.984289 8.146846 11.099717 4.987080 7.016160 28 C 6.065341 10.024194 13.532878 7.452238 8.895158 29 C 6.297419 9.514066 12.327100 6.170744 8.205102 30 C 6.765389 10.383661 13.499598 7.318176 9.080726 31 C 8.184656 11.775944 14.761141 8.554693 10.348962 32 H 2.792812 2.389436 6.097524 3.302512 4.045613 33 H 3.175484 3.892392 7.417754 2.543978 2.078864 34 H 3.157253 2.311456 6.432908 3.353734 2.058299 35 H 4.439998 4.968778 6.907640 2.513915 5.196349 36 H 4.846813 3.929526 5.436497 3.115532 5.125232 37 H 3.965025 4.661871 7.073444 3.837072 5.918630 38 H 5.100137 4.558969 6.332876 0.973997 2.529915 39 H 6.395342 4.494886 4.500784 2.337122 3.884877 40 H 6.948042 2.579191 2.610987 5.840018 5.012367 41 H 8.316552 5.198189 2.598803 4.765490 5.405570 42 H 5.632546 2.988791 5.770837 4.859438 2.131029 43 H 2.444879 6.811422 11.093968 6.062465 6.584464 44 H 7.888394 6.051871 6.601873 4.672499 3.130413 45 H 4.408409 8.671346 12.635089 6.944946 7.931767 46 H 4.924362 7.556844 10.194047 4.131925 6.454391 47 H 6.759994 10.864587 14.516522 8.467521 9.747802 48 H 7.126629 10.018242 12.467300 6.382577 8.607331 6 7 8 9 10 6 N 0.000000 7 N 5.278724 0.000000 8 N 7.118894 2.269706 0.000000 9 N 7.618991 11.130080 13.268255 0.000000 10 C 3.256389 2.980772 4.405448 10.460889 0.000000 11 C 2.489263 4.476883 5.837967 10.055089 1.558119 12 C 3.653089 2.431266 3.608719 10.588954 1.545886 13 C 4.678581 3.325684 4.139177 11.877764 1.529351 14 C 2.976784 5.404440 6.879857 10.041332 2.540801 15 C 1.300824 4.945344 6.488846 8.877325 2.538790 16 C 5.546725 4.132223 4.252849 12.985887 2.566669 17 C 5.482793 3.630797 4.478093 12.249107 2.547825 18 C 1.377648 6.115831 7.899291 6.864020 4.426090 19 C 6.871514 5.018346 4.696977 14.273612 3.858791 20 C 6.818300 4.601673 4.902853 13.593569 3.840962 21 C 6.169715 2.211031 1.324842 12.708228 3.516170 22 C 2.318478 6.446948 7.931650 7.767444 4.747438 23 C 7.395000 5.190684 4.986140 14.525291 4.325275 24 C 2.451646 6.932124 8.879134 5.400242 5.562755 25 C 6.590107 1.328008 1.355393 12.319425 4.069820 26 C 3.741705 8.021086 9.882092 4.836026 6.814846 27 C 2.834948 6.935658 9.057153 4.836873 5.699555 28 C 4.877723 8.957843 10.910330 3.515594 7.939062 29 C 4.219498 7.996315 10.166303 3.515087 7.000913 30 C 5.077527 8.954335 11.048898 2.593103 8.028658 31 C 6.468050 10.124832 12.249436 1.169281 9.353634 32 H 3.324373 4.945664 5.918905 10.937342 2.137903 33 H 3.101888 2.720409 4.223245 9.633616 2.161356 34 H 4.056250 3.308737 3.923768 11.181529 2.201767 35 H 2.749624 5.341683 7.083108 9.267281 2.814453 36 H 4.023209 5.494424 6.758624 11.011230 2.757848 37 H 3.186559 6.414950 7.841026 10.021372 3.494058 38 H 3.843299 2.038107 4.129809 9.881689 1.933362 39 H 5.240184 3.563286 4.846235 11.538062 2.714213 40 H 7.613282 5.827906 5.192758 15.119217 4.720242 41 H 7.549919 5.201387 5.530273 13.990121 4.712814 42 H 6.471711 3.238499 2.155252 13.259668 3.901863 43 H 3.361413 7.265003 8.649866 7.727702 5.754481 44 H 7.319594 2.102241 2.147922 12.580822 4.910570 45 H 4.100226 8.299900 9.994048 5.639611 7.057932 46 H 2.456998 6.300663 8.466389 5.656187 4.969122 47 H 5.844029 9.848760 11.734864 3.496572 8.897255 48 H 4.851373 8.250999 10.482643 3.495483 7.369169 11 12 13 14 15 11 C 0.000000 12 C 2.545231 0.000000 13 C 2.524534 2.526687 0.000000 14 C 1.524792 3.896319 3.049107 0.000000 15 C 1.501217 2.897513 3.861997 2.487246 0.000000 16 C 3.176677 3.075575 1.394970 3.827846 4.501175 17 C 3.558442 3.648725 1.396444 3.587916 4.893316 18 C 3.667343 4.457947 5.894670 4.266250 2.218411 19 C 4.456408 4.379349 2.452141 4.848363 5.840408 20 C 4.738436 4.806143 2.440863 4.651369 6.153282 21 C 4.800518 2.532643 3.411189 5.986644 5.407422 22 C 3.907282 4.481703 6.148076 4.791500 2.435421 23 C 5.076914 5.074419 2.795995 5.167771 6.526544 24 C 4.930974 5.630577 7.046410 5.294375 3.579196 25 C 5.598669 3.472421 4.017907 6.504738 6.180228 26 C 6.159369 6.698940 8.316395 6.602055 4.721898 27 C 5.222946 6.006953 7.114541 5.291685 4.128776 28 C 7.354165 7.870344 9.438090 7.663271 5.971775 29 C 6.586461 7.288368 8.393565 6.562674 5.513160 30 C 7.546601 8.137793 9.481284 7.654623 6.311650 31 C 8.918138 9.474408 10.786104 8.951176 7.718237 32 H 1.096098 2.803780 2.642632 2.151852 2.110168 33 H 2.852113 1.093850 3.456077 4.183412 2.640548 34 H 2.732117 1.090835 2.893246 4.203851 3.049799 35 H 2.160962 4.178433 3.505638 1.090880 2.745775 36 H 2.167790 4.227728 2.673221 1.093079 3.441202 37 H 2.163586 4.700510 4.000428 1.092222 2.729831 38 H 3.221099 2.432189 2.694808 3.765003 3.740681 39 H 3.738406 3.894902 2.130954 3.584832 4.906455 40 H 5.174418 5.055103 3.427871 5.637799 6.491903 41 H 5.618012 5.719495 3.426098 5.350982 7.005075 42 H 4.943843 2.867046 3.715874 6.208957 5.548346 43 H 4.942903 5.332230 7.141179 5.843562 3.496141 44 H 6.458640 4.455605 4.812226 7.234038 7.035313 45 H 6.337943 6.785154 8.548062 6.938049 4.843611 46 H 4.575674 5.485412 6.303024 4.490271 3.728042 47 H 8.292207 8.732907 10.406561 8.655302 6.866573 48 H 7.055822 7.785570 8.675581 6.866894 6.149142 16 17 18 19 20 16 C 0.000000 17 C 2.371014 0.000000 18 C 6.653239 6.784442 0.000000 19 C 1.385064 2.785487 8.011951 0.000000 20 C 2.757442 1.391090 8.124473 2.427009 0.000000 21 C 3.402595 4.137317 6.916266 4.116159 4.751679 22 C 6.645215 7.238441 1.376703 8.006230 8.517217 23 C 2.366484 2.386029 8.639413 1.387369 1.386602 24 C 7.937270 7.777319 1.463912 9.283963 9.145769 25 C 4.561834 4.134132 7.411519 5.151338 4.764379 26 C 9.127484 9.115000 2.503791 10.493236 10.484226 27 C 8.181423 7.607106 2.481260 9.470200 8.968025 28 C 10.337278 10.125996 3.772843 11.692686 11.504412 29 C 9.508871 8.786661 3.758538 10.780151 10.135232 30 C 10.517931 9.987678 4.270938 11.832570 11.354924 31 C 11.866603 11.211906 5.694749 13.165899 12.567563 32 H 2.771540 3.855224 4.307583 4.001771 4.828971 33 H 4.132993 4.467447 3.691327 5.456813 5.719401 34 H 2.950468 4.199732 4.716461 4.236177 5.202034 35 H 4.545076 3.778617 4.081098 5.562637 4.936561 36 H 3.357759 2.960275 5.333499 4.141287 3.809809 37 H 4.561249 4.592885 4.286925 5.525239 5.547410 38 H 3.974771 2.858733 4.931319 5.022699 4.170488 39 H 3.352315 1.084807 6.558080 3.870249 2.148968 40 H 2.153688 3.868168 8.677147 1.082735 3.412516 41 H 3.840983 2.165451 8.883280 3.401713 1.083638 42 H 3.311885 4.632073 7.150745 3.957164 5.133764 43 H 7.557345 8.269673 2.221123 8.910117 9.537049 44 H 5.442247 4.662710 8.147027 5.906532 5.176370 45 H 9.218106 9.475993 2.733961 10.592171 10.824791 46 H 7.445611 6.677650 2.672259 8.683588 8.019419 47 H 11.254499 11.142670 4.648545 12.621247 12.522146 48 H 9.874653 8.901545 4.628163 11.087365 10.210807 21 22 23 24 25 21 C 0.000000 22 C 6.823710 0.000000 23 C 4.719845 8.827594 0.000000 24 C 8.015578 2.532655 9.798238 0.000000 25 C 2.086899 7.663639 5.218104 8.234448 0.000000 26 C 9.001653 3.012564 11.084676 1.404289 9.286284 27 C 8.336046 3.777262 9.791275 1.403664 8.238354 28 C 10.119831 4.395295 12.200055 2.426293 10.209255 29 C 9.530642 4.954325 11.032744 2.426249 9.262227 30 C 10.368840 5.211871 12.185594 2.807140 10.205877 31 C 11.640120 6.611360 13.459041 4.230961 11.341915 32 H 4.772246 4.220971 4.861010 5.680315 5.928059 33 H 3.260975 3.775227 6.106586 4.759192 3.893843 34 H 2.650003 4.427278 5.189024 6.024529 4.134461 35 H 6.313085 4.896076 5.696058 4.862345 6.503925 36 H 5.955136 5.809693 4.302981 6.361883 6.445693 37 H 6.868859 4.715395 5.935005 5.297934 7.530074 38 H 3.744726 5.586319 5.067374 5.672995 3.231521 39 H 4.623042 7.202553 3.373923 7.383555 4.198431 40 H 4.580871 8.524802 2.162662 10.010616 5.859493 41 H 5.577501 9.382818 2.144556 9.806566 5.261787 42 H 1.081458 6.862969 4.820765 8.359139 3.147984 43 H 7.535106 1.080740 9.794806 2.938771 8.437648 44 H 3.131350 8.507772 5.761455 8.844398 1.080982 45 H 9.035421 2.705854 11.304510 2.163869 9.530649 46 H 7.791900 4.048534 8.905422 2.147288 7.603286 47 H 10.931493 5.052876 13.180194 3.409904 11.073976 48 H 9.947708 5.899407 11.208204 3.410039 9.482589 26 27 28 29 30 26 C 0.000000 27 C 2.414333 0.000000 28 C 1.383530 2.788799 0.000000 29 C 2.788110 1.384759 2.427016 0.000000 30 C 2.413593 2.414031 1.404588 1.403427 0.000000 31 C 3.715074 3.716239 2.451419 2.451376 1.423822 32 H 6.800412 6.138420 8.068088 7.516524 8.390314 33 H 5.761564 5.189508 6.901082 6.429752 7.199571 34 H 6.986453 6.598302 8.246012 7.919226 8.668063 35 H 6.232733 4.600351 7.161423 5.789409 6.979718 36 H 7.683318 6.289656 8.730747 7.527407 8.670752 37 H 6.512894 5.397228 7.578905 6.640100 7.642337 38 H 6.941966 5.454989 7.839093 6.552385 7.676371 39 H 8.750522 7.038085 9.655320 8.127794 9.385877 40 H 11.162766 10.300611 12.409226 11.636693 12.635759 41 H 11.172124 9.494995 12.118440 10.584552 11.858885 42 H 9.285283 8.823962 10.479359 10.071911 10.847063 43 H 2.896729 4.317693 4.230041 5.310858 5.283083 44 H 9.897435 8.714558 10.721954 9.635870 10.608667 45 H 1.085666 3.403818 2.131357 3.873724 3.391643 46 H 3.393470 1.084561 3.873284 2.147043 3.400577 47 H 2.146657 3.873587 1.084801 3.409246 2.158831 48 H 3.873021 2.147940 3.409290 1.084926 2.157479 31 32 33 34 35 31 C 0.000000 32 H 9.785967 0.000000 33 H 8.524500 3.315050 0.000000 34 H 10.043180 2.566621 1.777043 0.000000 35 H 8.213644 3.060417 4.279771 4.711517 0.000000 36 H 9.940643 2.497974 4.738150 4.514704 1.773324 37 H 8.934128 2.487979 4.910521 4.842330 1.770722 38 H 8.861545 4.030557 2.557999 3.492317 3.459637 39 H 10.543388 4.304351 4.501113 4.652857 3.451025 40 H 13.994622 4.536404 6.137407 4.706525 6.447172 41 H 13.008701 5.803808 6.568281 6.205244 5.487561 42 H 12.162619 4.678093 3.655257 2.544798 6.696190 43 H 6.611169 5.157970 4.581860 5.181064 5.961730 44 H 11.661652 6.870007 4.782248 5.186504 7.117938 45 H 4.580716 6.827752 5.862737 6.911939 6.727276 46 H 4.595522 5.573963 4.791925 6.169066 3.686385 47 H 2.673368 8.945417 7.741489 9.043542 8.199278 48 H 2.673162 8.048668 6.984523 8.509705 5.976799 36 37 38 39 40 36 H 0.000000 37 H 1.771425 0.000000 38 H 3.962889 4.801800 0.000000 39 H 3.104228 4.638853 2.387121 0.000000 40 H 4.957857 6.191525 5.998860 4.952901 0.000000 41 H 4.473537 6.240544 4.723247 2.500320 4.299696 42 H 6.166538 6.982408 4.555093 5.281255 4.184342 43 H 6.857034 5.698979 6.557769 8.253588 9.362860 44 H 7.136955 8.291717 3.753514 4.566665 6.643281 45 H 8.020523 6.789690 7.389598 9.223386 11.174889 46 H 5.422395 4.714348 4.643299 6.055556 9.563422 47 H 9.732872 8.525801 8.832661 10.698387 13.300760 48 H 7.748573 7.001816 6.721008 8.141320 11.998716 41 42 43 44 45 41 H 0.000000 42 H 6.048515 0.000000 43 H 10.421555 7.508447 0.000000 44 H 5.471861 4.164239 9.283778 0.000000 45 H 11.587032 9.204370 2.219922 10.216637 0.000000 46 H 8.497252 8.332566 4.797075 8.054125 4.296623 47 H 13.158988 11.248974 4.674799 11.592742 2.455851 48 H 10.554698 10.567996 6.335871 9.755364 4.958613 46 47 48 46 H 0.000000 47 H 4.958083 0.000000 48 H 2.480613 4.304125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933587 0.0606880 0.0594567 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.5484596175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= -0.000307 0.000212 0.000414 Rot= 1.000000 0.000023 -0.000006 0.000057 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1465 488. Error on total polarization charges = 0.00859 SCF Done: E(RM06L) = -1795.28674207 A.U. after 9 cycles NFock= 9 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 0.000014343 -0.000016633 0.000048694 2 9 -0.000027470 -0.000018173 0.000074549 3 9 0.000125828 0.000024873 0.000031388 4 8 -0.000003478 0.000066352 0.000065243 5 7 0.000169541 -0.000043917 -0.000015607 6 7 -0.000102717 -0.000015080 0.000040739 7 7 0.000038529 -0.000009576 -0.000014342 8 7 0.000089753 -0.000078256 0.000035063 9 7 0.000026959 0.000002143 0.000031917 10 6 -0.000011693 0.000108246 -0.000044132 11 6 0.000020535 -0.000109339 0.000006118 12 6 -0.000059334 0.000036187 0.000067298 13 6 -0.000044572 -0.000020948 0.000066989 14 6 -0.000012400 -0.000071888 -0.000040108 15 6 -0.000007758 0.000040152 -0.000067048 16 6 -0.000092267 -0.000017866 -0.000130381 17 6 -0.000103510 0.000008247 -0.000134131 18 6 -0.000003799 -0.000029380 0.000054552 19 6 0.000104988 0.000003705 0.000090307 20 6 0.000082355 0.000010740 0.000017863 21 6 -0.000214082 0.000027600 0.000072740 22 6 0.000047427 0.000020492 -0.000030522 23 6 -0.000183523 -0.000028515 -0.000082797 24 6 0.000044563 -0.000005912 0.000073346 25 6 -0.000024180 0.000050402 -0.000054687 26 6 0.000046965 0.000013759 0.000049759 27 6 0.000065843 0.000019799 -0.000200379 28 6 -0.000020083 -0.000023601 0.000093161 29 6 -0.000070223 -0.000006860 -0.000011896 30 6 0.000027271 0.000009614 -0.000010160 31 6 -0.000108203 -0.000010481 -0.000037212 32 1 0.000002443 0.000036584 -0.000012689 33 1 -0.000000387 0.000001260 -0.000031299 34 1 0.000066871 0.000037422 -0.000012254 35 1 0.000019088 0.000014115 -0.000009519 36 1 0.000039262 -0.000002489 0.000012746 37 1 -0.000004489 0.000019908 -0.000010574 38 1 -0.000003190 -0.000025940 0.000000509 39 1 0.000009863 0.000017178 0.000032406 40 1 -0.000018918 -0.000002348 0.000000002 41 1 -0.000015487 0.000000413 -0.000019798 42 1 0.000031970 -0.000030319 -0.000006195 43 1 0.000017573 -0.000021779 0.000002363 44 1 0.000010797 -0.000004511 0.000005522 45 1 -0.000000683 0.000014690 -0.000005687 46 1 0.000039194 0.000010394 0.000009775 47 1 -0.000001863 -0.000005028 0.000024720 48 1 -0.000007649 0.000004564 -0.000026351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214082 RMS 0.000055791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171721 RMS 0.000037624 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= -2.31D-06 DEPred=-2.15D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 5.0454D-01 4.9631D-02 Trust test= 1.07D+00 RLast= 1.65D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 0 0 Eigenvalues --- 0.00277 0.00389 0.00451 0.00660 0.00866 Eigenvalues --- 0.00918 0.01071 0.01280 0.01472 0.01580 Eigenvalues --- 0.01679 0.01704 0.01759 0.01801 0.01949 Eigenvalues --- 0.02041 0.02044 0.02120 0.02127 0.02147 Eigenvalues --- 0.02156 0.02171 0.02172 0.02177 0.02191 Eigenvalues --- 0.02208 0.02214 0.02230 0.02239 0.02257 Eigenvalues --- 0.02260 0.02272 0.02341 0.02426 0.02459 Eigenvalues --- 0.02541 0.02655 0.02950 0.03885 0.04910 Eigenvalues --- 0.04978 0.05412 0.05641 0.05678 0.05710 Eigenvalues --- 0.05983 0.06749 0.07412 0.09282 0.12745 Eigenvalues --- 0.15138 0.15969 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16014 0.16084 0.16172 0.16930 Eigenvalues --- 0.17426 0.18999 0.19498 0.21944 0.22248 Eigenvalues --- 0.22429 0.22834 0.23323 0.23593 0.23798 Eigenvalues --- 0.24160 0.24544 0.24787 0.24882 0.24949 Eigenvalues --- 0.24999 0.25000 0.25085 0.25395 0.26711 Eigenvalues --- 0.27610 0.28001 0.28415 0.29081 0.29302 Eigenvalues --- 0.30303 0.32395 0.33073 0.33370 0.34215 Eigenvalues --- 0.34338 0.34519 0.34574 0.34833 0.35227 Eigenvalues --- 0.35285 0.35379 0.35383 0.35441 0.35514 Eigenvalues --- 0.35635 0.35716 0.35837 0.35910 0.36151 Eigenvalues --- 0.36609 0.39868 0.41419 0.41953 0.42228 Eigenvalues --- 0.42875 0.42982 0.44714 0.45068 0.45971 Eigenvalues --- 0.46573 0.46722 0.46992 0.47049 0.47502 Eigenvalues --- 0.47776 0.48131 0.48535 0.50814 0.51306 Eigenvalues --- 0.52583 0.53208 0.55051 0.56767 0.59362 Eigenvalues --- 0.61944 0.64221 1.22296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.74872139D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.96474 -0.38974 -0.42514 -0.11987 0.00860 RFO-DIIS coefs: -0.01133 -0.02726 Iteration 1 RMS(Cart)= 0.00628761 RMS(Int)= 0.00001157 Iteration 2 RMS(Cart)= 0.00001962 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31896 0.00006 -0.00069 0.00033 -0.00035 3.31861 R2 3.23320 0.00003 0.00008 0.00010 0.00017 3.23337 R3 2.56542 0.00007 -0.00018 0.00017 -0.00000 2.56542 R4 2.53926 -0.00013 0.00025 -0.00029 -0.00004 2.53922 R5 2.66737 -0.00004 0.00045 -0.00025 0.00021 2.66757 R6 1.84059 -0.00003 -0.00001 -0.00004 -0.00005 1.84053 R7 2.57177 0.00002 0.00013 -0.00008 0.00006 2.57183 R8 2.73765 -0.00012 0.00008 -0.00027 -0.00019 2.73746 R9 2.54337 0.00008 -0.00034 0.00028 -0.00006 2.54330 R10 2.45820 -0.00005 0.00014 -0.00013 0.00001 2.45821 R11 2.60338 0.00006 -0.00011 0.00005 -0.00006 2.60331 R12 2.50957 0.00001 0.00002 0.00005 0.00007 2.50964 R13 2.50359 -0.00006 0.00022 -0.00023 -0.00000 2.50359 R14 2.56132 0.00005 -0.00002 0.00001 -0.00001 2.56131 R15 2.20962 0.00001 -0.00005 0.00000 -0.00005 2.20957 R16 2.94442 0.00013 -0.00032 0.00037 0.00005 2.94447 R17 2.92130 0.00002 -0.00003 0.00007 0.00004 2.92134 R18 2.89005 0.00017 -0.00026 0.00050 0.00024 2.89029 R19 2.88144 0.00006 -0.00001 0.00009 0.00008 2.88152 R20 2.83689 0.00002 0.00011 0.00001 0.00011 2.83700 R21 2.07132 -0.00002 0.00023 -0.00008 0.00015 2.07147 R22 2.06708 -0.00000 -0.00002 -0.00000 -0.00002 2.06706 R23 2.06138 -0.00005 0.00005 -0.00009 -0.00004 2.06134 R24 2.63611 0.00005 0.00003 0.00007 0.00010 2.63621 R25 2.63890 0.00011 -0.00027 0.00022 -0.00006 2.63884 R26 2.06146 0.00002 -0.00008 0.00005 -0.00003 2.06144 R27 2.06562 -0.00004 0.00004 -0.00009 -0.00005 2.06557 R28 2.06400 -0.00002 0.00003 -0.00005 -0.00002 2.06398 R29 2.61739 -0.00006 0.00004 -0.00011 -0.00007 2.61733 R30 2.62878 -0.00004 0.00016 -0.00010 0.00006 2.62884 R31 2.04999 -0.00001 0.00003 -0.00003 0.00000 2.04999 R32 2.60159 -0.00004 0.00005 -0.00006 -0.00001 2.60159 R33 2.76639 0.00005 0.00003 0.00009 0.00012 2.76651 R34 2.62175 0.00006 -0.00004 0.00010 0.00006 2.62180 R35 2.04607 0.00001 -0.00002 0.00003 0.00001 2.04609 R36 2.62030 0.00002 -0.00014 0.00006 -0.00009 2.62021 R37 2.04778 0.00002 -0.00005 0.00005 0.00001 2.04778 R38 2.04366 -0.00001 0.00011 -0.00004 0.00008 2.04374 R39 2.04230 0.00001 -0.00000 0.00002 0.00002 2.04232 R40 2.65372 0.00002 -0.00005 0.00002 -0.00003 2.65369 R41 2.65254 0.00016 -0.00014 0.00025 0.00011 2.65265 R42 2.04276 -0.00000 0.00009 -0.00005 0.00004 2.04281 R43 2.61449 -0.00007 -0.00002 -0.00009 -0.00011 2.61439 R44 2.05161 -0.00001 0.00008 -0.00002 0.00006 2.05167 R45 2.61682 -0.00010 0.00010 -0.00015 -0.00005 2.61676 R46 2.04952 -0.00004 0.00003 -0.00007 -0.00004 2.04949 R47 2.65429 0.00009 -0.00008 0.00013 0.00005 2.65434 R48 2.04998 0.00001 0.00003 0.00002 0.00005 2.05003 R49 2.65209 0.00003 -0.00007 0.00004 -0.00003 2.65206 R50 2.05021 0.00003 0.00001 0.00006 0.00007 2.05028 R51 2.69063 -0.00007 0.00014 -0.00011 0.00003 2.69066 A1 1.55737 0.00001 0.00016 -0.00005 0.00011 1.55749 A2 1.86482 -0.00001 -0.00008 -0.00011 -0.00019 1.86463 A3 2.09107 -0.00002 0.00033 -0.00022 0.00012 2.09119 A4 1.91180 0.00004 0.00005 0.00010 0.00015 1.91195 A5 2.26810 -0.00003 -0.00058 0.00006 -0.00052 2.26758 A6 1.95135 0.00004 -0.00002 0.00012 0.00010 1.95145 A7 1.77980 -0.00002 0.00026 -0.00024 0.00002 1.77982 A8 1.78484 0.00007 0.00040 -0.00010 0.00030 1.78514 A9 1.86435 0.00005 0.00044 -0.00022 0.00023 1.86458 A10 1.89922 -0.00006 0.00002 -0.00066 -0.00064 1.89858 A11 1.93336 -0.00002 -0.00007 0.00002 -0.00006 1.93330 A12 1.92275 -0.00004 0.00006 -0.00004 0.00002 1.92277 A13 1.91465 -0.00002 -0.00010 0.00014 0.00004 1.91468 A14 1.92849 0.00009 -0.00033 0.00073 0.00040 1.92889 A15 1.93734 0.00007 0.00015 0.00016 0.00030 1.93764 A16 1.95744 -0.00001 0.00007 -0.00011 -0.00004 1.95740 A17 1.85004 -0.00004 -0.00005 -0.00018 -0.00023 1.84981 A18 1.92963 -0.00005 0.00018 -0.00026 -0.00008 1.92955 A19 1.90741 0.00001 -0.00026 0.00033 0.00007 1.90748 A20 1.87882 0.00002 -0.00012 0.00008 -0.00003 1.87878 A21 1.93320 -0.00006 -0.00021 -0.00014 -0.00035 1.93285 A22 1.90061 0.00001 0.00037 -0.00029 0.00008 1.90069 A23 1.87541 0.00003 -0.00040 0.00046 0.00006 1.87547 A24 1.89745 -0.00000 0.00037 -0.00044 -0.00007 1.89738 A25 1.95627 0.00004 -0.00016 0.00048 0.00032 1.95659 A26 1.89998 -0.00002 0.00005 -0.00008 -0.00004 1.89994 A27 2.14092 0.00011 -0.00042 0.00046 0.00004 2.14096 A28 2.11255 -0.00006 0.00022 -0.00026 -0.00005 2.11250 A29 2.02968 -0.00005 0.00020 -0.00019 0.00000 2.02968 A30 1.92529 -0.00001 -0.00003 -0.00013 -0.00017 1.92512 A31 1.93247 0.00001 -0.00002 0.00006 0.00004 1.93251 A32 1.92753 -0.00000 0.00009 -0.00003 0.00006 1.92759 A33 1.89506 0.00001 -0.00001 0.00009 0.00008 1.89514 A34 1.89207 0.00000 -0.00003 -0.00000 -0.00003 1.89204 A35 1.89038 -0.00000 -0.00000 0.00002 0.00002 1.89040 A36 1.98692 -0.00004 0.00003 -0.00009 -0.00006 1.98686 A37 2.11132 0.00006 0.00022 0.00019 0.00041 2.11173 A38 2.18493 -0.00003 -0.00025 -0.00010 -0.00035 2.18458 A39 2.07750 0.00005 -0.00015 0.00018 0.00003 2.07754 A40 2.04521 -0.00007 0.00030 -0.00029 0.00001 2.04522 A41 2.16040 0.00002 -0.00016 0.00011 -0.00005 2.16035 A42 2.13350 0.00002 -0.00006 0.00009 0.00003 2.13353 A43 2.05640 -0.00004 0.00015 -0.00026 -0.00011 2.05629 A44 2.09327 0.00002 -0.00009 0.00017 0.00008 2.09336 A45 2.00104 -0.00000 0.00002 -0.00003 -0.00001 2.00103 A46 2.08095 0.00007 -0.00003 0.00014 0.00011 2.08106 A47 2.20120 -0.00007 0.00002 -0.00012 -0.00010 2.20110 A48 2.04563 0.00001 -0.00003 0.00006 0.00004 2.04566 A49 2.11298 0.00000 -0.00001 0.00005 0.00004 2.11302 A50 2.12458 -0.00002 0.00004 -0.00011 -0.00008 2.12451 A51 2.06661 0.00000 -0.00009 0.00005 -0.00003 2.06658 A52 2.12233 0.00001 -0.00008 0.00008 0.00000 2.12233 A53 2.09424 -0.00001 0.00016 -0.00014 0.00003 2.09427 A54 1.93191 -0.00006 -0.00024 -0.00001 -0.00026 1.93166 A55 2.13648 -0.00001 0.00006 -0.00015 -0.00010 2.13639 A56 2.21475 0.00007 0.00020 0.00016 0.00036 2.21511 A57 1.92806 -0.00001 -0.00019 0.00004 -0.00015 1.92791 A58 2.10475 0.00001 0.00004 0.00004 0.00008 2.10483 A59 2.25035 -0.00000 0.00015 -0.00008 0.00006 2.25041 A60 2.06826 0.00001 -0.00013 0.00006 -0.00007 2.06819 A61 2.08437 0.00001 -0.00000 0.00006 0.00006 2.08443 A62 2.13055 -0.00001 0.00014 -0.00012 0.00001 2.13056 A63 2.12219 -0.00009 0.00007 -0.00022 -0.00015 2.12204 A64 2.09117 0.00006 0.00005 0.00010 0.00015 2.09132 A65 2.06983 0.00003 -0.00012 0.00012 -0.00000 2.06983 A66 2.01618 -0.00003 -0.00048 0.00025 -0.00023 2.01595 A67 2.11533 0.00000 0.00027 -0.00017 0.00010 2.11543 A68 2.15164 0.00002 0.00021 -0.00008 0.00013 2.15177 A69 2.11167 -0.00002 0.00006 -0.00007 -0.00001 2.11166 A70 2.09706 0.00001 0.00000 0.00002 0.00002 2.09708 A71 2.07445 0.00001 -0.00006 0.00005 -0.00001 2.07444 A72 2.11085 -0.00002 0.00002 -0.00007 -0.00004 2.11080 A73 2.07251 0.00002 0.00006 0.00002 0.00007 2.07259 A74 2.09983 -0.00001 -0.00008 0.00005 -0.00003 2.09980 A75 2.09295 -0.00002 0.00013 -0.00007 0.00006 2.09301 A76 2.10069 -0.00001 -0.00005 -0.00001 -0.00006 2.10063 A77 2.08955 0.00003 -0.00008 0.00008 0.00000 2.08955 A78 2.09350 -0.00003 0.00013 -0.00008 0.00006 2.09356 A79 2.10081 0.00001 -0.00007 0.00003 -0.00004 2.10077 A80 2.08888 0.00003 -0.00006 0.00005 -0.00002 2.08886 A81 2.08758 0.00006 -0.00023 0.00016 -0.00007 2.08752 A82 2.09712 -0.00001 0.00013 -0.00002 0.00011 2.09723 A83 2.09848 -0.00005 0.00009 -0.00014 -0.00004 2.09844 A84 3.14263 -0.00008 0.00130 -0.00499 -0.00369 3.13894 A85 3.14194 0.00000 -0.00010 0.00019 0.00009 3.14203 D1 0.00730 0.00001 -0.00009 0.00048 0.00038 0.00768 D2 -3.12895 -0.00001 -0.00010 0.00009 -0.00001 -3.12896 D3 -0.00658 -0.00001 0.00023 -0.00051 -0.00028 -0.00686 D4 -3.14146 0.00001 0.00061 0.00013 0.00074 -3.14072 D5 -2.87515 0.00001 -0.00371 0.00098 -0.00273 -2.87788 D6 -0.79972 -0.00005 -0.00338 0.00046 -0.00292 -0.80264 D7 1.32362 0.00001 -0.00382 0.00094 -0.00287 1.32075 D8 3.00639 -0.00001 -0.00074 -0.00050 -0.00124 3.00516 D9 0.01591 0.00001 0.00053 -0.00017 0.00036 0.01627 D10 -1.03416 0.00002 -0.00082 -0.00003 -0.00085 -1.03501 D11 1.05160 -0.00002 -0.00026 -0.00084 -0.00110 1.05050 D12 3.10693 -0.00002 -0.00023 -0.00084 -0.00107 3.10586 D13 1.92130 0.00000 -0.00230 -0.00043 -0.00274 1.91856 D14 -2.27613 -0.00003 -0.00175 -0.00124 -0.00299 -2.27911 D15 -0.22080 -0.00003 -0.00171 -0.00124 -0.00295 -0.22375 D16 -0.02260 -0.00001 -0.00051 0.00002 -0.00049 -0.02309 D17 3.12802 -0.00001 -0.00172 0.00009 -0.00163 3.12639 D18 -2.99297 0.00000 0.00082 0.00041 0.00124 -2.99174 D19 0.15765 0.00001 -0.00039 0.00049 0.00010 0.15774 D20 -0.00577 -0.00000 -0.00008 -0.00029 -0.00037 -0.00614 D21 3.13021 0.00001 -0.00006 0.00011 0.00005 3.13026 D22 0.00053 -0.00000 0.00026 -0.00011 0.00015 0.00068 D23 3.14043 -0.00000 -0.00045 0.00013 -0.00032 3.14011 D24 -0.00473 0.00000 -0.00040 0.00028 -0.00012 -0.00485 D25 3.12835 -0.00000 -0.00033 -0.00000 -0.00033 3.12802 D26 0.01813 0.00001 0.00024 0.00014 0.00038 0.01851 D27 -3.13299 0.00001 0.00152 0.00006 0.00158 -3.13141 D28 -0.00815 -0.00001 0.00011 -0.00027 -0.00016 -0.00831 D29 -3.14104 -0.00000 0.00004 0.00002 0.00006 -3.14098 D30 -0.94465 -0.00001 0.00001 0.00005 0.00006 -0.94458 D31 1.22350 -0.00002 0.00041 -0.00026 0.00015 1.22366 D32 -3.01396 -0.00003 0.00027 -0.00032 -0.00005 -3.01401 D33 -3.00471 0.00007 -0.00030 0.00099 0.00069 -3.00403 D34 -0.83656 0.00005 0.00010 0.00068 0.00078 -0.83579 D35 1.20916 0.00004 -0.00004 0.00062 0.00057 1.20973 D36 1.15183 -0.00001 0.00013 0.00002 0.00015 1.15198 D37 -2.96321 -0.00003 0.00053 -0.00029 0.00024 -2.96297 D38 -0.91749 -0.00003 0.00039 -0.00035 0.00004 -0.91745 D39 1.28287 -0.00002 0.00208 -0.00056 0.00152 1.28439 D40 -0.80478 0.00001 0.00152 0.00016 0.00168 -0.80310 D41 -2.90591 0.00001 0.00132 0.00025 0.00157 -2.90434 D42 -2.96185 -0.00002 0.00266 -0.00123 0.00143 -2.96042 D43 1.23368 0.00001 0.00210 -0.00052 0.00159 1.23527 D44 -0.86745 0.00000 0.00190 -0.00042 0.00148 -0.86597 D45 -0.84343 -0.00001 0.00236 -0.00061 0.00175 -0.84168 D46 -2.93109 0.00002 0.00180 0.00011 0.00191 -2.92918 D47 1.25097 0.00001 0.00160 0.00020 0.00180 1.25277 D48 -3.05223 0.00001 0.00429 -0.00098 0.00331 -3.04892 D49 0.07899 0.00002 0.00400 -0.00039 0.00360 0.08260 D50 1.17704 -0.00002 0.00385 -0.00081 0.00304 1.18008 D51 -1.97492 -0.00002 0.00356 -0.00022 0.00334 -1.97159 D52 -0.94617 -0.00002 0.00405 -0.00132 0.00273 -0.94344 D53 2.18505 -0.00001 0.00376 -0.00073 0.00303 2.18808 D54 1.11796 0.00000 -0.00098 0.00006 -0.00093 1.11703 D55 -0.98021 -0.00000 -0.00094 -0.00001 -0.00095 -0.98115 D56 -3.07398 -0.00001 -0.00098 -0.00005 -0.00104 -3.07502 D57 -1.06591 0.00000 -0.00131 0.00028 -0.00103 -1.06695 D58 3.11911 -0.00000 -0.00126 0.00021 -0.00105 3.11806 D59 1.02534 -0.00000 -0.00131 0.00017 -0.00114 1.02419 D60 -3.13088 0.00000 -0.00111 0.00013 -0.00099 -3.13186 D61 1.05415 -0.00000 -0.00107 0.00006 -0.00101 1.05314 D62 -1.03963 -0.00000 -0.00112 0.00002 -0.00110 -1.04073 D63 1.78327 -0.00003 -0.00322 0.00014 -0.00308 1.78019 D64 -1.35233 -0.00004 -0.00323 -0.00030 -0.00353 -1.35586 D65 -2.32748 0.00002 -0.00284 0.00006 -0.00278 -2.33026 D66 0.82010 0.00000 -0.00285 -0.00037 -0.00322 0.81687 D67 -0.24516 0.00001 -0.00312 0.00036 -0.00276 -0.24791 D68 2.90242 -0.00000 -0.00313 -0.00007 -0.00320 2.89922 D69 -0.00054 0.00001 0.00006 0.00065 0.00070 0.00017 D70 3.12826 0.00001 -0.00035 0.00047 0.00011 3.12838 D71 -3.13222 0.00001 0.00034 0.00008 0.00042 -3.13180 D72 -0.00342 -0.00000 -0.00007 -0.00010 -0.00017 -0.00359 D73 -3.13087 -0.00001 0.00020 -0.00061 -0.00041 -3.13127 D74 0.01712 -0.00001 0.00026 -0.00062 -0.00036 0.01676 D75 0.00099 -0.00001 -0.00008 -0.00005 -0.00013 0.00086 D76 -3.13421 -0.00001 -0.00002 -0.00006 -0.00008 -3.13429 D77 3.13265 0.00000 -0.00026 0.00000 -0.00026 3.13239 D78 -0.00672 -0.00000 -0.00027 -0.00002 -0.00029 -0.00700 D79 0.00363 0.00000 0.00015 0.00017 0.00032 0.00395 D80 -3.13573 0.00000 0.00013 0.00016 0.00029 -3.13544 D81 0.00103 0.00001 0.00015 0.00011 0.00026 0.00128 D82 -3.14067 0.00000 -0.00007 0.00012 0.00004 -3.14063 D83 3.13609 0.00001 0.00009 0.00012 0.00020 3.13630 D84 -0.00560 0.00000 -0.00013 0.00012 -0.00001 -0.00561 D85 0.00497 0.00001 -0.00033 0.00047 0.00014 0.00512 D86 3.13914 -0.00001 -0.00075 -0.00023 -0.00099 3.13815 D87 -3.13479 0.00001 0.00044 0.00021 0.00065 -3.13414 D88 -0.00063 -0.00001 0.00001 -0.00049 -0.00048 -0.00111 D89 -3.10351 -0.00003 -0.00492 -0.00144 -0.00637 -3.10988 D90 0.03767 -0.00003 -0.00493 -0.00142 -0.00635 0.03132 D91 0.03618 -0.00003 -0.00572 -0.00117 -0.00689 0.02929 D92 -3.10583 -0.00003 -0.00573 -0.00115 -0.00687 -3.11270 D93 3.14115 -0.00000 0.00019 -0.00010 0.00009 3.14123 D94 -0.00138 -0.00000 -0.00007 -0.00011 -0.00018 -0.00156 D95 -0.00269 0.00000 0.00020 -0.00008 0.00012 -0.00258 D96 3.13796 -0.00000 -0.00006 -0.00009 -0.00015 3.13781 D97 3.13982 -0.00000 -0.00033 -0.00004 -0.00036 3.13945 D98 -0.00083 -0.00000 -0.00007 -0.00002 -0.00009 -0.00092 D99 -0.00168 -0.00000 -0.00011 -0.00004 -0.00015 -0.00183 D100 3.14086 0.00000 0.00015 -0.00003 0.00012 3.14098 D101 -3.14113 -0.00000 -0.00029 -0.00007 -0.00036 -3.14149 D102 0.00380 -0.00001 -0.00066 -0.00022 -0.00088 0.00292 D103 0.00088 -0.00000 -0.00028 -0.00010 -0.00038 0.00049 D104 -3.13738 -0.00001 -0.00065 -0.00025 -0.00090 -3.13828 D105 -3.14151 0.00000 0.00024 0.00007 0.00031 -3.14120 D106 0.00092 0.00000 0.00024 0.00003 0.00027 0.00119 D107 -0.00032 0.00000 0.00023 0.00010 0.00033 0.00001 D108 -3.14107 0.00000 0.00023 0.00006 0.00029 -3.14078 D109 -0.00086 0.00000 0.00013 0.00004 0.00018 -0.00069 D110 -3.14068 -0.00000 -0.00004 -0.00003 -0.00006 -3.14074 D111 3.13743 0.00001 0.00050 0.00019 0.00069 3.13812 D112 -0.00238 0.00000 0.00033 0.00012 0.00045 -0.00193 D113 -0.00024 -0.00000 -0.00004 -0.00003 -0.00007 -0.00031 D114 -3.14152 -0.00000 -0.00010 -0.00005 -0.00015 3.14152 D115 3.14050 0.00000 -0.00003 0.00000 -0.00003 3.14047 D116 -0.00078 -0.00000 -0.00009 -0.00002 -0.00011 -0.00089 D117 0.00028 0.00000 0.00007 0.00003 0.00009 0.00038 D118 -3.14050 0.00000 -0.00005 0.00000 -0.00005 -3.14055 D119 3.14011 0.00000 0.00024 0.00009 0.00033 3.14044 D120 -0.00067 0.00000 0.00012 0.00007 0.00019 -0.00048 D121 0.00026 -0.00000 -0.00011 -0.00003 -0.00014 0.00012 D122 3.14105 -0.00000 0.00000 -0.00001 -0.00000 3.14104 D123 3.14154 0.00000 -0.00006 -0.00001 -0.00006 3.14148 D124 -0.00086 0.00000 0.00006 0.00001 0.00007 -0.00079 Item Value Threshold Converged? Maximum Force 0.000172 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.038417 0.000006 NO RMS Displacement 0.006287 0.000004 NO Predicted change in Energy=-1.312294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757311 -1.451753 2.594576 2 9 0 -3.561444 -1.022952 1.727587 3 9 0 -6.949235 -0.996319 -1.512056 4 8 0 -0.807747 0.389098 -1.202710 5 7 0 -2.252230 1.998350 0.856319 6 7 0 1.599993 -1.025076 0.200715 7 7 0 -2.032989 2.786059 -0.231634 8 7 0 -3.933486 3.412119 0.839391 9 7 0 8.789732 0.598790 -1.731708 10 6 0 -1.522108 -0.148162 -0.110139 11 6 0 -0.842301 -1.502841 0.251146 12 6 0 -1.422039 0.832622 1.080606 13 6 0 -2.985317 -0.389189 -0.484598 14 6 0 -0.756990 -2.414317 -0.968304 15 6 0 0.515898 -1.309716 0.860924 16 6 0 -3.939296 -0.813475 0.440605 17 6 0 -3.438673 -0.179798 -1.788666 18 6 0 2.688231 -0.894850 1.035339 19 6 0 -5.272575 -1.024193 0.130330 20 6 0 -4.766025 -0.379532 -2.154003 21 6 0 -3.391620 2.377179 1.464279 22 6 0 2.414349 -1.088961 2.370485 23 6 0 -5.661594 -0.799418 -1.182307 24 6 0 3.996312 -0.576349 0.460272 25 6 0 -3.070335 3.614022 -0.185930 26 6 0 5.145250 -0.469430 1.260581 27 6 0 4.119542 -0.370891 -0.922854 28 6 0 6.375413 -0.167705 0.704111 29 6 0 5.345579 -0.068958 -1.491318 30 6 0 6.486805 0.035619 -0.681238 31 6 0 7.750554 0.345139 -1.259554 32 1 0 -1.483067 -1.969744 1.008128 33 1 0 -0.381460 1.153363 1.184551 34 1 0 -1.745407 0.375847 2.016911 35 1 0 -0.114307 -1.969353 -1.729196 36 1 0 -1.747889 -2.576039 -1.400428 37 1 0 -0.341142 -3.385298 -0.690464 38 1 0 -1.064585 1.325849 -1.274464 39 1 0 -2.715877 0.143829 -2.530044 40 1 0 -5.977429 -1.348740 0.885433 41 1 0 -5.106432 -0.214695 -3.169497 42 1 0 -3.771119 1.879448 2.346256 43 1 0 3.087150 -1.045735 3.215169 44 1 0 -3.195736 4.395886 -0.921822 45 1 0 5.079520 -0.626389 2.332862 46 1 0 3.233696 -0.452094 -1.543268 47 1 0 7.256548 -0.088385 1.331936 48 1 0 5.430167 0.087955 -2.561534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425742 0.000000 3 F 8.744296 4.687550 0.000000 4 O 4.500836 4.261851 6.303408 0.000000 5 N 4.897151 3.406085 6.053024 2.985937 0.000000 6 N 2.573468 5.382544 8.719158 3.125172 4.940703 7 N 5.807951 4.547888 6.333667 2.861752 1.360953 8 N 6.981512 4.538409 5.835955 4.804068 2.196736 9 N 9.351002 12.928585 15.821115 9.614334 11.427230 10 C 3.769694 2.881213 5.669079 1.411619 2.464678 11 C 2.837787 3.131120 6.376527 2.386278 3.822626 12 C 3.501435 2.904961 6.373133 2.405743 1.448600 13 C 4.961615 2.372201 4.139677 2.421410 2.834752 14 C 3.989205 4.131427 6.375757 2.813656 5.003661 15 C 1.756133 4.178284 7.839481 2.982715 4.313450 16 C 5.206257 1.357563 3.592500 3.735406 3.305354 17 C 6.199756 3.618013 3.614867 2.754771 3.626007 18 C 2.543583 6.289202 9.968966 4.345026 5.728073 19 C 6.528005 2.340769 2.347211 4.869196 4.334202 20 C 7.362466 4.114820 2.357738 4.142911 4.586450 21 C 5.757771 3.414537 5.735476 4.212088 1.345858 22 C 1.711026 6.010639 10.137032 5.033317 5.796650 23 C 7.476144 3.595564 1.343698 4.997281 4.858731 24 C 3.976520 7.676277 11.129756 5.174609 6.769801 25 C 6.931390 5.040264 6.169255 4.068572 2.089492 26 C 4.690257 8.736762 12.419409 6.499466 7.808719 27 C 4.984493 8.151538 11.102078 4.993404 7.026965 28 C 6.065122 10.025971 13.533080 7.452770 8.896696 29 C 6.297528 9.518746 12.329756 6.177098 8.216561 30 C 6.765378 10.387027 13.501197 7.321705 9.087746 31 C 8.184656 11.779474 14.763031 8.558603 10.356917 32 H 2.793640 2.394512 6.097367 3.302726 4.044802 33 H 3.173579 3.891470 7.418119 2.542603 2.078826 34 H 3.152367 2.310484 6.435548 3.353407 2.058242 35 H 4.441017 4.972704 6.907256 2.514029 5.195986 36 H 4.847690 3.935167 5.437093 3.116889 5.125651 37 H 3.966949 4.668833 7.074541 3.837471 5.918485 38 H 5.099397 4.556697 6.330720 0.973969 2.530414 39 H 6.393016 4.494862 4.500840 2.337292 3.888659 40 H 6.948994 2.579214 2.610855 5.840037 5.008090 41 H 8.314947 5.198240 2.598840 4.765659 5.408441 42 H 5.627188 2.975002 5.766891 4.857764 2.130979 43 H 2.445022 6.813019 11.094058 6.061899 6.583282 44 H 7.885844 6.042923 6.596439 4.672872 3.130522 45 H 4.408084 8.671210 12.633732 6.942002 7.926159 46 H 4.924789 7.562956 10.197511 4.142082 6.469782 47 H 6.759668 10.865492 14.516092 8.466716 9.746668 48 H 7.126834 10.023959 12.471032 6.391296 8.622677 6 7 8 9 10 6 N 0.000000 7 N 5.283014 0.000000 8 N 7.121516 2.269567 0.000000 9 N 7.619944 11.142965 13.281778 0.000000 10 C 3.257779 2.980841 4.403629 10.465250 0.000000 11 C 2.489096 4.477218 5.835947 10.056074 1.558146 12 C 3.654850 2.431286 3.608234 10.594529 1.545907 13 C 4.679644 3.324623 4.135446 11.882052 1.529475 14 C 2.975225 5.405069 6.877881 10.039995 2.541124 15 C 1.300829 4.946300 6.487927 8.878088 2.538826 16 C 5.548517 4.128263 4.244373 12.990057 2.566858 17 C 5.482727 3.632714 4.478102 12.253299 2.547877 18 C 1.377614 6.119170 7.901615 6.864096 4.426807 19 C 6.872928 5.014374 4.687940 14.277595 3.858919 20 C 6.818182 4.602820 4.902055 13.597573 3.841082 21 C 6.171558 2.211149 1.324841 12.718582 3.514430 22 C 2.318439 6.447141 7.930887 7.766723 4.747030 23 C 7.395560 5.189046 4.981031 14.529200 4.325393 24 C 2.451749 6.938083 8.884442 5.400240 5.564321 25 C 6.594141 1.328043 1.355388 12.334595 4.069002 26 C 3.741779 8.021973 9.882676 4.834990 6.814379 27 C 2.835224 6.949659 9.070167 4.837892 5.704237 28 C 4.877821 8.961115 10.913608 3.514209 7.939410 29 C 4.219781 8.011317 10.180921 3.516513 7.005644 30 C 5.077780 8.964037 11.058730 2.593091 8.031352 31 C 6.468329 10.135701 12.260862 1.169255 9.356643 32 H 3.324089 4.945410 5.915866 10.937753 2.137804 33 H 3.104784 2.720078 4.223506 9.639651 2.161311 34 H 4.056212 3.308743 3.923415 11.184409 2.201998 35 H 2.748643 5.342095 7.081243 9.266999 2.814246 36 H 4.022120 5.495403 6.756601 11.010482 2.758696 37 H 3.183214 6.415490 7.839022 10.016486 3.494353 38 H 3.847464 2.038999 4.129346 9.891675 1.933310 39 H 5.239286 3.567969 4.849472 11.542242 2.714089 40 H 7.615177 5.822629 5.181274 15.123205 4.720428 41 H 7.549250 5.203999 5.531796 13.994012 4.712905 42 H 6.472128 3.238604 2.155478 13.268189 3.899119 43 H 3.361398 7.264910 8.649052 7.726285 5.754005 44 H 7.324339 2.102352 2.148009 12.598623 4.910014 45 H 4.100258 8.295133 9.988707 5.638037 7.055384 46 H 2.457391 6.320126 8.483967 5.657685 4.976334 47 H 5.844114 9.848995 11.735118 3.494105 8.896514 48 H 4.851710 8.270847 10.502112 3.498034 7.375582 11 12 13 14 15 11 C 0.000000 12 C 2.545287 0.000000 13 C 2.524689 2.527158 0.000000 14 C 1.524837 3.896529 3.049681 0.000000 15 C 1.501277 2.897149 3.862163 2.487261 0.000000 16 C 3.178443 3.075032 1.395024 3.830769 4.502408 17 C 3.557025 3.650279 1.396414 3.585735 4.892410 18 C 3.667325 4.458759 5.895342 4.265316 2.218460 19 C 4.457693 4.379202 2.452124 4.850768 5.841379 20 C 4.737317 4.807729 2.440887 4.649580 6.152539 21 C 4.798466 2.532214 3.408225 5.984745 5.406101 22 C 3.907514 4.480418 6.147973 4.791813 2.435492 23 C 5.076926 5.075250 2.795987 5.168059 6.526608 24 C 4.930953 5.632810 7.047762 5.292716 3.579334 25 C 5.597986 3.472345 4.015237 6.504194 6.180628 26 C 6.159356 6.697539 8.316142 6.602042 4.721939 27 C 5.222975 6.014268 7.118386 5.287553 4.129105 28 C 7.354126 7.870366 9.438504 7.662599 5.971825 29 C 6.586506 7.295773 8.397611 6.558628 5.513469 30 C 7.546654 8.141813 9.483682 7.652265 6.311887 31 C 8.918207 9.478948 10.788824 8.948617 7.718499 32 H 1.096176 2.803967 2.642563 2.152004 2.110253 33 H 2.852900 1.093839 3.456240 4.183796 2.641352 34 H 2.731848 1.090815 2.894858 4.203986 3.048103 35 H 2.160871 4.178064 3.505516 1.090867 2.746088 36 H 2.167842 4.228555 2.674375 1.093053 3.441223 37 H 2.163662 4.700625 4.001339 1.092213 2.729353 38 H 3.221549 2.432571 2.693410 3.765261 3.742193 39 H 3.735884 3.896825 2.130858 3.580556 4.904674 40 H 5.176447 5.054504 3.427894 5.641346 6.493491 41 H 5.616309 5.721451 3.426115 5.348012 7.003853 42 H 4.940378 2.866337 3.711863 6.205457 5.545763 43 H 4.943173 5.330794 7.141021 5.843961 3.496211 44 H 6.458288 4.455622 4.809614 7.233845 7.036214 45 H 6.337955 6.779906 8.546107 6.939686 4.843571 46 H 4.575777 5.496460 6.308792 4.484024 3.728549 47 H 8.292174 8.730939 10.406060 8.655511 6.866576 48 H 7.055895 7.795668 8.681112 6.861535 6.149532 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.654656 6.784193 0.000000 19 C 1.385029 2.785452 8.013127 0.000000 20 C 2.757494 1.391124 8.124247 2.427005 0.000000 21 C 3.395310 4.137874 6.917713 4.109348 4.751884 22 C 6.645986 7.237609 1.376700 8.006953 8.516575 23 C 2.366506 2.385996 8.639829 1.387399 1.386557 24 C 7.939174 7.777788 1.463974 9.285564 9.146131 25 C 4.555256 4.134913 7.415020 5.144211 4.764151 26 C 9.127963 9.114030 2.503729 10.493632 10.483360 27 C 8.185338 7.610044 2.481472 9.473534 8.970457 28 C 10.338263 10.125729 3.772766 11.693520 11.504144 29 C 9.512914 8.789983 3.758669 10.783664 10.138054 30 C 10.520602 9.989390 4.271015 11.834900 11.356389 31 C 11.869521 11.214024 5.694842 13.168475 12.569405 32 H 2.773464 3.853617 4.307652 4.003120 4.827594 33 H 4.132808 4.468097 3.693298 5.456751 5.720150 34 H 2.951673 4.202180 4.715433 4.237949 5.204926 35 H 4.546936 3.775905 4.080616 5.564072 4.934215 36 H 3.361294 2.958285 5.332777 4.144256 3.808105 37 H 4.565118 4.590858 4.284604 5.528793 5.545824 38 H 3.972673 2.857914 4.934605 5.020291 4.169241 39 H 3.352303 1.084809 6.557072 3.870215 2.149051 40 H 2.153687 3.868140 8.678834 1.082742 3.412482 41 H 3.841039 2.165486 8.882569 3.401727 1.083640 42 H 3.303274 4.631263 7.151115 3.949155 5.132753 43 H 7.557982 8.268892 2.221162 8.910763 9.536466 44 H 5.435671 4.663403 8.151285 5.898943 5.175779 45 H 9.217086 9.473440 2.733843 10.591282 10.822553 46 H 7.451050 6.682430 2.672598 8.688202 8.023328 47 H 11.254650 11.141557 4.648427 12.621352 12.521134 48 H 9.879891 8.906478 4.628349 11.091965 10.215036 21 22 23 24 25 21 C 0.000000 22 C 6.822361 0.000000 23 C 4.716775 8.827628 0.000000 24 C 8.019532 2.532645 9.799131 0.000000 25 C 2.087149 7.663881 5.214004 8.241013 0.000000 26 C 9.001268 3.012229 11.084425 1.404274 9.287778 27 C 8.346727 3.777484 9.793956 1.403722 8.253298 28 C 10.121720 4.394945 12.200294 2.426225 10.213511 29 C 9.542420 4.954395 11.035711 2.426246 9.278793 30 C 10.376388 5.211774 12.187368 2.807152 10.217104 31 C 11.648884 6.611271 13.461118 4.230990 11.354731 32 H 4.769317 4.221569 4.860839 5.680254 5.926519 33 H 3.261447 3.775051 6.106978 4.762497 3.893984 34 H 2.649670 4.424280 5.191605 6.024711 4.134455 35 H 6.311212 4.896588 5.695632 4.861215 6.503372 36 H 5.953382 5.809940 4.303609 6.360566 6.445209 37 H 6.866912 4.715432 5.935983 5.294137 7.529510 38 H 3.744476 5.587481 5.065347 5.678058 3.231668 39 H 4.625915 7.200984 3.373923 7.383368 4.202707 40 H 4.572083 8.526125 2.162650 10.012635 5.850471 41 H 5.579450 9.381785 2.144535 9.806425 5.263689 42 H 1.081499 6.860908 4.816739 8.361870 3.148303 43 H 7.533685 1.080750 9.794845 2.938768 8.437738 44 H 3.131617 8.508577 5.756691 8.852055 1.081006 45 H 9.029732 2.705277 11.303003 2.163894 9.526045 46 H 7.806723 4.048998 8.909383 2.147369 7.623416 47 H 10.930691 5.052388 13.179734 3.409846 11.075029 48 H 9.963515 5.899585 11.212353 3.410066 9.504482 26 27 28 29 30 26 C 0.000000 27 C 2.414370 0.000000 28 C 1.383473 2.788773 0.000000 29 C 2.788093 1.384732 2.426977 0.000000 30 C 2.413609 2.414035 1.404615 1.403411 0.000000 31 C 3.715133 3.716224 2.451530 2.451346 1.423838 32 H 6.800681 6.137935 8.068177 7.516024 8.390131 33 H 5.760535 5.198416 6.901549 6.438425 7.204414 34 H 6.983387 6.602838 8.244187 7.923864 8.669780 35 H 6.233095 4.596818 7.161242 5.786056 6.978023 36 H 7.683367 6.286294 8.730245 7.524028 8.668804 37 H 6.512247 5.388724 7.576929 6.631611 7.636990 38 H 6.943453 5.466052 7.842132 6.563743 7.683755 39 H 8.748843 7.040664 9.654448 8.130886 9.387180 40 H 11.163688 10.304121 12.410497 11.640331 12.638356 41 H 11.170832 9.496862 12.117748 10.586882 11.859900 42 H 9.284264 8.832533 10.480439 10.081540 10.853130 43 H 2.896259 4.317926 4.229541 5.310895 5.282894 44 H 9.899811 8.731292 10.727391 9.654700 10.621742 45 H 1.085699 3.403899 2.131328 3.873741 3.391682 46 H 3.393511 1.084542 3.873239 2.146985 3.400541 47 H 2.146594 3.873590 1.084829 3.409244 2.158878 48 H 3.873038 2.147918 3.409295 1.084961 2.157484 31 32 33 34 35 31 C 0.000000 32 H 9.785746 0.000000 33 H 8.529744 3.316392 0.000000 34 H 10.045370 2.566761 1.776994 0.000000 35 H 8.211789 3.060465 4.279327 4.711026 0.000000 36 H 9.938488 2.497772 4.738953 4.515732 1.773343 37 H 8.928357 2.488575 4.910881 4.842319 1.770682 38 H 8.869537 4.030668 2.557961 3.492732 3.459503 39 H 10.545182 4.301822 4.501874 4.655152 3.446021 40 H 13.997419 4.538722 6.137170 4.707914 6.449624 41 H 13.010127 5.801855 6.569221 6.208386 5.484032 42 H 12.169837 4.673547 3.656029 2.544168 6.692895 43 H 6.610976 5.158653 4.581561 5.177869 5.962310 44 H 11.676639 6.868711 4.782354 5.186552 7.117818 45 H 4.580802 6.828401 5.857341 6.905355 6.729019 46 H 4.595442 5.573215 4.804981 6.176717 3.680457 47 H 2.673538 8.945682 7.739692 9.039906 8.199882 48 H 2.673106 8.047945 6.995946 8.516684 5.972143 36 37 38 39 40 36 H 0.000000 37 H 1.771408 0.000000 38 H 3.963268 4.802013 0.000000 39 H 3.100115 4.634453 2.387554 0.000000 40 H 4.961898 6.196673 5.996217 4.952874 0.000000 41 H 4.470499 6.237493 4.722388 2.500439 4.299668 42 H 6.162991 6.978822 4.554274 5.282443 4.174087 43 H 6.857343 5.699185 6.558820 8.252130 9.364085 44 H 7.136740 8.291505 3.753837 4.571283 6.633605 45 H 8.021976 6.792323 7.387426 9.220049 11.174657 46 H 5.417354 4.702171 4.659244 6.060220 9.568039 47 H 9.733145 8.525528 8.833722 10.696638 13.301354 48 H 7.743998 6.990879 6.735780 8.146296 12.003288 41 42 43 44 45 41 H 0.000000 42 H 6.049134 0.000000 43 H 10.420622 7.506501 0.000000 44 H 5.473596 4.164596 9.284427 0.000000 45 H 11.584432 9.198544 2.218976 10.212545 0.000000 46 H 8.500512 8.344574 4.797562 8.076305 4.296723 47 H 13.157588 11.247696 4.674074 11.594756 2.455759 48 H 10.558463 10.581092 6.336030 9.780242 4.958665 46 47 48 46 H 0.000000 47 H 4.958067 0.000000 48 H 2.480525 4.304169 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2937493 0.0606293 0.0594455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.5798615458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= -0.000165 0.000203 0.000362 Rot= 1.000000 -0.000035 -0.000004 0.000069 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 3.11D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1530 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3116 593. Error on total polarization charges = 0.00859 SCF Done: E(RM06L) = -1795.28674265 A.U. after 9 cycles NFock= 9 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 0.000040146 -0.000003087 0.000131145 2 9 -0.000003140 -0.000065808 0.000056177 3 9 0.000118173 0.000016002 0.000019306 4 8 -0.000037642 -0.000045661 0.000050747 5 7 0.000185177 -0.000058401 -0.000036447 6 7 -0.000082241 0.000009895 -0.000006043 7 7 0.000065264 -0.000021001 0.000001287 8 7 -0.000046085 -0.000031078 0.000047761 9 7 0.000017138 0.000024380 -0.000127397 10 6 -0.000001680 0.000147848 -0.000087998 11 6 0.000005042 -0.000119613 0.000044131 12 6 -0.000069759 0.000012117 0.000056192 13 6 0.000006552 -0.000037180 0.000137142 14 6 -0.000018348 -0.000023624 -0.000007476 15 6 0.000016694 0.000003716 -0.000146768 16 6 -0.000062659 0.000008195 -0.000161106 17 6 -0.000106189 -0.000011279 -0.000156256 18 6 0.000029476 -0.000016798 0.000042958 19 6 0.000081488 -0.000009675 0.000076342 20 6 0.000117741 0.000036466 0.000004911 21 6 -0.000220422 0.000097990 -0.000014632 22 6 -0.000005635 -0.000008201 -0.000041039 23 6 -0.000191322 -0.000029491 -0.000037305 24 6 -0.000004897 0.000003100 0.000039995 25 6 0.000006150 -0.000022818 0.000054336 26 6 0.000022122 -0.000000147 0.000066877 27 6 0.000036642 0.000009863 -0.000127753 28 6 0.000084765 -0.000000534 0.000082558 29 6 -0.000072164 -0.000006461 -0.000035543 30 6 -0.000047997 0.000017076 -0.000158420 31 6 -0.000031379 -0.000045777 0.000292208 32 1 0.000001229 0.000048173 -0.000021117 33 1 -0.000003954 -0.000006039 -0.000040547 34 1 0.000065912 0.000045248 -0.000007770 35 1 0.000022390 0.000011043 -0.000019489 36 1 0.000026783 0.000003396 0.000008094 37 1 -0.000006669 0.000020691 -0.000000870 38 1 0.000017350 0.000001010 0.000015054 39 1 0.000005968 0.000019184 0.000022821 40 1 -0.000013312 0.000000669 -0.000000152 41 1 -0.000013009 0.000000263 -0.000017333 42 1 0.000049218 0.000048449 -0.000000537 43 1 -0.000002427 -0.000022872 0.000000543 44 1 0.000009285 -0.000021042 0.000020161 45 1 0.000009294 0.000017148 -0.000032589 46 1 0.000024081 0.000005904 0.000006413 47 1 -0.000012796 -0.000004115 0.000010975 48 1 -0.000010353 0.000002877 -0.000003547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292208 RMS 0.000064623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247767 RMS 0.000039681 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= -5.76D-07 DEPred=-1.31D-06 R= 4.39D-01 Trust test= 4.39D-01 RLast= 2.04D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00177 0.00362 0.00452 0.00668 0.00887 Eigenvalues --- 0.00968 0.01068 0.01280 0.01512 0.01671 Eigenvalues --- 0.01686 0.01759 0.01770 0.01802 0.01947 Eigenvalues --- 0.02039 0.02044 0.02120 0.02128 0.02145 Eigenvalues --- 0.02164 0.02171 0.02172 0.02189 0.02207 Eigenvalues --- 0.02213 0.02229 0.02238 0.02257 0.02260 Eigenvalues --- 0.02271 0.02326 0.02405 0.02457 0.02546 Eigenvalues --- 0.02700 0.02755 0.03899 0.04226 0.04929 Eigenvalues --- 0.05405 0.05503 0.05643 0.05678 0.05714 Eigenvalues --- 0.06087 0.06867 0.07573 0.09276 0.12732 Eigenvalues --- 0.14966 0.15978 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16013 0.16030 0.16080 0.16217 0.16953 Eigenvalues --- 0.17368 0.18927 0.19583 0.21953 0.22335 Eigenvalues --- 0.22500 0.22814 0.23340 0.23638 0.24115 Eigenvalues --- 0.24203 0.24517 0.24729 0.24897 0.24989 Eigenvalues --- 0.25000 0.25066 0.25457 0.25475 0.27048 Eigenvalues --- 0.27356 0.28102 0.29074 0.29207 0.29678 Eigenvalues --- 0.30575 0.32125 0.32510 0.33381 0.34271 Eigenvalues --- 0.34358 0.34522 0.34597 0.34889 0.35201 Eigenvalues --- 0.35310 0.35361 0.35380 0.35459 0.35495 Eigenvalues --- 0.35596 0.35674 0.35853 0.35907 0.36269 Eigenvalues --- 0.36541 0.39112 0.41414 0.41949 0.42221 Eigenvalues --- 0.42923 0.43147 0.44672 0.45139 0.45845 Eigenvalues --- 0.46695 0.46900 0.46979 0.47119 0.47508 Eigenvalues --- 0.47879 0.48128 0.48441 0.50871 0.51622 Eigenvalues --- 0.52783 0.52857 0.55164 0.56575 0.59843 Eigenvalues --- 0.61753 0.64424 1.22646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.35918191D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74085 0.96482 -0.37627 -0.22253 -0.09722 RFO-DIIS coefs: -0.05550 0.05125 -0.00539 Iteration 1 RMS(Cart)= 0.00234679 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31861 0.00012 -0.00022 0.00030 0.00008 3.31869 R2 3.23337 -0.00002 0.00015 -0.00007 0.00008 3.23345 R3 2.56542 0.00006 0.00001 0.00007 0.00008 2.56550 R4 2.53922 -0.00012 -0.00001 -0.00013 -0.00014 2.53908 R5 2.66757 -0.00008 0.00010 -0.00015 -0.00005 2.66753 R6 1.84053 -0.00001 -0.00000 -0.00001 -0.00002 1.84052 R7 2.57183 -0.00005 0.00005 -0.00007 -0.00002 2.57181 R8 2.73746 -0.00004 -0.00001 -0.00010 -0.00011 2.73735 R9 2.54330 0.00018 -0.00011 0.00024 0.00013 2.54343 R10 2.45821 -0.00003 -0.00005 -0.00000 -0.00006 2.45815 R11 2.60331 0.00006 -0.00014 0.00013 -0.00001 2.60331 R12 2.50964 0.00002 0.00002 0.00002 0.00004 2.50968 R13 2.50359 -0.00008 -0.00000 -0.00009 -0.00009 2.50349 R14 2.56131 0.00002 -0.00007 0.00005 -0.00002 2.56129 R15 2.20957 0.00007 -0.00006 0.00005 -0.00001 2.20956 R16 2.94447 0.00008 -0.00017 0.00033 0.00016 2.94462 R17 2.92134 0.00008 0.00002 0.00008 0.00010 2.92144 R18 2.89029 0.00008 -0.00026 0.00041 0.00015 2.89044 R19 2.88152 0.00000 -0.00005 0.00007 0.00002 2.88154 R20 2.83700 0.00000 0.00001 0.00002 0.00003 2.83703 R21 2.07147 -0.00003 0.00023 -0.00021 0.00002 2.07149 R22 2.06706 -0.00001 0.00001 -0.00002 -0.00001 2.06705 R23 2.06134 -0.00005 0.00004 -0.00007 -0.00003 2.06131 R24 2.63621 -0.00000 -0.00005 0.00006 0.00000 2.63622 R25 2.63884 0.00012 -0.00021 0.00027 0.00007 2.63891 R26 2.06144 0.00003 -0.00008 0.00009 0.00001 2.06145 R27 2.06557 -0.00003 0.00006 -0.00009 -0.00004 2.06553 R28 2.06398 -0.00002 0.00003 -0.00005 -0.00002 2.06396 R29 2.61733 -0.00005 0.00003 -0.00009 -0.00006 2.61727 R30 2.62884 -0.00006 0.00007 -0.00010 -0.00003 2.62881 R31 2.04999 -0.00001 0.00005 -0.00005 -0.00001 2.04999 R32 2.60159 -0.00002 0.00003 -0.00005 -0.00002 2.60157 R33 2.76651 0.00002 -0.00000 0.00006 0.00005 2.76656 R34 2.62180 0.00005 -0.00001 0.00007 0.00006 2.62186 R35 2.04609 0.00001 -0.00002 0.00003 0.00001 2.04610 R36 2.62021 0.00005 -0.00006 0.00008 0.00002 2.62023 R37 2.04778 0.00002 -0.00003 0.00005 0.00002 2.04780 R38 2.04374 -0.00004 0.00009 -0.00010 -0.00001 2.04373 R39 2.04232 -0.00000 -0.00000 0.00001 0.00001 2.04233 R40 2.65369 0.00005 -0.00010 0.00011 0.00000 2.65370 R41 2.65265 0.00010 -0.00016 0.00026 0.00010 2.65275 R42 2.04281 -0.00003 0.00006 -0.00007 -0.00001 2.04280 R43 2.61439 -0.00003 0.00002 -0.00007 -0.00005 2.61434 R44 2.05167 -0.00004 0.00009 -0.00009 0.00000 2.05168 R45 2.61676 -0.00006 0.00009 -0.00015 -0.00006 2.61670 R46 2.04949 -0.00002 0.00005 -0.00008 -0.00003 2.04946 R47 2.65434 0.00005 -0.00011 0.00015 0.00004 2.65438 R48 2.05003 -0.00000 0.00003 -0.00001 0.00002 2.05005 R49 2.65206 0.00005 -0.00008 0.00010 0.00002 2.65208 R50 2.05028 0.00000 0.00001 0.00002 0.00003 2.05031 R51 2.69066 -0.00008 0.00017 -0.00020 -0.00003 2.69063 A1 1.55749 -0.00002 -0.00001 -0.00001 -0.00002 1.55747 A2 1.86463 0.00000 0.00002 -0.00004 -0.00002 1.86461 A3 2.09119 -0.00007 0.00012 -0.00016 -0.00004 2.09114 A4 1.91195 -0.00002 -0.00004 0.00004 0.00000 1.91196 A5 2.26758 0.00009 -0.00016 0.00014 -0.00002 2.26755 A6 1.95145 -0.00000 0.00007 -0.00000 0.00007 1.95152 A7 1.77982 -0.00003 0.00015 -0.00019 -0.00004 1.77978 A8 1.78514 -0.00005 0.00023 -0.00021 0.00002 1.78516 A9 1.86458 0.00003 0.00041 -0.00044 -0.00003 1.86455 A10 1.89858 -0.00005 0.00010 -0.00039 -0.00028 1.89829 A11 1.93330 -0.00001 -0.00022 0.00023 0.00001 1.93331 A12 1.92277 -0.00002 0.00009 -0.00006 0.00003 1.92280 A13 1.91468 -0.00006 -0.00038 0.00026 -0.00012 1.91456 A14 1.92889 0.00012 0.00002 0.00036 0.00038 1.92926 A15 1.93764 0.00003 -0.00009 0.00015 0.00005 1.93770 A16 1.95740 0.00001 0.00006 -0.00006 -0.00000 1.95740 A17 1.84981 -0.00003 -0.00005 -0.00009 -0.00013 1.84967 A18 1.92955 -0.00004 0.00012 -0.00024 -0.00012 1.92943 A19 1.90748 0.00002 -0.00005 0.00020 0.00014 1.90763 A20 1.87878 0.00002 0.00000 0.00007 0.00007 1.87885 A21 1.93285 0.00003 0.00000 -0.00001 -0.00001 1.93284 A22 1.90069 -0.00002 0.00021 -0.00032 -0.00011 1.90058 A23 1.87547 0.00000 -0.00017 0.00034 0.00018 1.87565 A24 1.89738 -0.00005 0.00002 -0.00033 -0.00031 1.89707 A25 1.95659 0.00005 -0.00007 0.00038 0.00031 1.95690 A26 1.89994 -0.00000 0.00001 -0.00007 -0.00006 1.89988 A27 2.14096 0.00011 -0.00009 0.00021 0.00012 2.14108 A28 2.11250 -0.00007 -0.00004 -0.00003 -0.00007 2.11243 A29 2.02968 -0.00004 0.00013 -0.00018 -0.00005 2.02963 A30 1.92512 0.00000 -0.00023 0.00011 -0.00012 1.92500 A31 1.93251 0.00001 -0.00001 0.00004 0.00003 1.93254 A32 1.92759 -0.00002 0.00010 -0.00011 -0.00001 1.92758 A33 1.89514 0.00000 0.00005 0.00002 0.00007 1.89521 A34 1.89204 0.00000 0.00004 -0.00003 0.00001 1.89205 A35 1.89040 0.00000 0.00006 -0.00003 0.00003 1.89043 A36 1.98686 -0.00001 0.00003 -0.00006 -0.00003 1.98683 A37 2.11173 0.00002 0.00012 0.00006 0.00017 2.11190 A38 2.18458 -0.00001 -0.00015 0.00001 -0.00014 2.18444 A39 2.07754 0.00002 -0.00009 0.00010 0.00002 2.07755 A40 2.04522 -0.00006 0.00019 -0.00024 -0.00005 2.04518 A41 2.16035 0.00003 -0.00010 0.00013 0.00003 2.16038 A42 2.13353 0.00001 -0.00005 0.00007 0.00002 2.13354 A43 2.05629 -0.00003 -0.00011 -0.00003 -0.00014 2.05615 A44 2.09336 0.00001 0.00016 -0.00004 0.00012 2.09348 A45 2.00103 0.00000 -0.00003 0.00002 -0.00002 2.00101 A46 2.08106 0.00004 -0.00016 0.00022 0.00006 2.08112 A47 2.20110 -0.00005 0.00020 -0.00024 -0.00004 2.20106 A48 2.04566 0.00001 0.00003 -0.00000 0.00003 2.04569 A49 2.11302 0.00000 0.00000 0.00003 0.00004 2.11305 A50 2.12451 -0.00001 -0.00003 -0.00003 -0.00006 2.12444 A51 2.06658 0.00001 0.00001 0.00001 0.00002 2.06660 A52 2.12233 0.00001 0.00000 0.00003 0.00004 2.12237 A53 2.09427 -0.00001 -0.00002 -0.00004 -0.00006 2.09421 A54 1.93166 0.00002 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-0.00000 -0.00032 0.00018 -0.00014 -3.13201 D61 1.05314 -0.00001 -0.00022 0.00005 -0.00017 1.05297 D62 -1.04073 -0.00001 -0.00035 0.00014 -0.00022 -1.04094 D63 1.78019 -0.00001 -0.00126 0.00058 -0.00068 1.77951 D64 -1.35586 -0.00001 -0.00082 0.00011 -0.00070 -1.35656 D65 -2.33026 0.00000 -0.00125 0.00054 -0.00070 -2.33096 D66 0.81687 0.00000 -0.00080 0.00007 -0.00073 0.81615 D67 -0.24791 0.00001 -0.00124 0.00068 -0.00056 -0.24847 D68 2.89922 0.00001 -0.00080 0.00022 -0.00058 2.89864 D69 0.00017 -0.00001 -0.00026 0.00056 0.00030 0.00046 D70 3.12838 0.00001 0.00004 0.00030 0.00034 3.12871 D71 -3.13180 -0.00004 -0.00064 0.00042 -0.00022 -3.13202 D72 -0.00359 -0.00001 -0.00034 0.00016 -0.00018 -0.00377 D73 -3.13127 -0.00001 -0.00007 -0.00034 -0.00041 -3.13168 D74 0.01676 -0.00002 -0.00024 -0.00024 -0.00048 0.01629 D75 0.00086 0.00001 0.00030 -0.00020 0.00010 0.00096 D76 -3.13429 0.00000 0.00014 -0.00010 0.00003 -3.13425 D77 3.13239 0.00003 0.00044 -0.00025 0.00019 3.13257 D78 -0.00700 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0.00001 0.00021 -0.00018 0.00003 3.13784 D97 3.13945 0.00001 -0.00012 0.00009 -0.00003 3.13942 D98 -0.00092 -0.00000 -0.00015 0.00010 -0.00005 -0.00097 D99 -0.00183 0.00000 0.00003 -0.00005 -0.00003 -0.00186 D100 3.14098 -0.00001 0.00000 -0.00004 -0.00004 3.14094 D101 -3.14149 -0.00000 -0.00010 -0.00003 -0.00013 3.14156 D102 0.00292 -0.00001 -0.00016 -0.00019 -0.00036 0.00256 D103 0.00049 -0.00000 -0.00010 -0.00005 -0.00015 0.00034 D104 -3.13828 -0.00001 -0.00017 -0.00021 -0.00038 -3.13866 D105 -3.14120 0.00000 0.00007 0.00004 0.00012 -3.14108 D106 0.00119 0.00000 0.00012 -0.00003 0.00010 0.00129 D107 0.00001 0.00000 0.00008 0.00005 0.00013 0.00014 D108 -3.14078 0.00000 0.00013 -0.00001 0.00011 -3.14067 D109 -0.00069 0.00000 0.00005 0.00001 0.00006 -0.00062 D110 -3.14074 -0.00000 0.00001 -0.00005 -0.00004 -3.14078 D111 3.13812 0.00001 0.00012 0.00017 0.00029 3.13841 D112 -0.00193 0.00000 0.00007 0.00011 0.00019 -0.00175 D113 -0.00031 -0.00000 -0.00001 -0.00003 -0.00003 -0.00034 D114 3.14152 -0.00000 -0.00002 -0.00004 -0.00006 3.14146 D115 3.14047 0.00000 -0.00005 0.00004 -0.00001 3.14046 D116 -0.00089 0.00000 -0.00007 0.00003 -0.00004 -0.00092 D117 0.00038 0.00000 0.00002 0.00002 0.00004 0.00042 D118 -3.14055 0.00000 -0.00003 0.00002 -0.00001 -3.14056 D119 3.14044 0.00000 0.00007 0.00008 0.00014 3.14058 D120 -0.00048 0.00000 0.00002 0.00007 0.00009 -0.00039 D121 0.00012 -0.00000 -0.00005 -0.00001 -0.00006 0.00006 D122 3.14104 -0.00000 0.00000 -0.00001 -0.00000 3.14104 D123 3.14148 -0.00000 -0.00003 -0.00000 -0.00003 3.14145 D124 -0.00079 -0.00000 0.00002 0.00000 0.00002 -0.00077 Item Value Threshold Converged? Maximum Force 0.000248 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.013615 0.000006 NO RMS Displacement 0.002347 0.000004 NO Predicted change in Energy=-1.029013D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757650 -1.450548 2.595225 2 9 0 -3.562398 -1.026092 1.726448 3 9 0 -6.947995 -0.997961 -1.515403 4 8 0 -0.807501 0.390746 -1.200791 5 7 0 -2.252805 1.998770 0.858108 6 7 0 1.599916 -1.024927 0.201043 7 7 0 -2.032859 2.786999 -0.229314 8 7 0 -3.934514 3.411995 0.840347 9 7 0 8.788718 0.596277 -1.735612 10 6 0 -1.522354 -0.147337 -0.108979 11 6 0 -0.842373 -1.502143 0.251857 12 6 0 -1.422798 0.832960 1.082279 13 6 0 -2.985319 -0.388710 -0.484502 14 6 0 -0.756957 -2.413262 -0.967866 15 6 0 0.515902 -1.309092 0.861528 16 6 0 -3.939564 -0.815078 0.439470 17 6 0 -3.438000 -0.178109 -1.788649 18 6 0 2.688355 -0.894496 1.035368 19 6 0 -5.272435 -1.026483 0.128056 20 6 0 -4.764913 -0.378539 -2.155132 21 6 0 -3.392854 2.377061 1.465316 22 6 0 2.414728 -1.088044 2.370638 23 6 0 -5.660812 -0.800392 -1.184579 24 6 0 3.996422 -0.576468 0.459937 25 6 0 -3.070588 3.614548 -0.184178 26 6 0 5.144897 -0.466481 1.260500 27 6 0 4.120083 -0.374594 -0.923732 28 6 0 6.375080 -0.165412 0.703783 29 6 0 5.346150 -0.073336 -1.492413 30 6 0 6.486937 0.034207 -0.682090 31 6 0 7.750747 0.343048 -1.260598 32 1 0 -1.483111 -1.969196 1.008785 33 1 0 -0.382233 1.153683 1.186367 34 1 0 -1.746152 0.375953 2.018457 35 1 0 -0.114376 -1.967856 -1.728592 36 1 0 -1.747823 -2.575081 -1.399980 37 1 0 -0.340845 -3.384205 -0.690335 38 1 0 -1.064734 1.327398 -1.272273 39 1 0 -2.714899 0.147114 -2.529026 40 1 0 -5.977549 -1.352593 0.882254 41 1 0 -5.104809 -0.212756 -3.170655 42 1 0 -3.772910 1.878762 2.346730 43 1 0 3.087794 -1.044914 3.215119 44 1 0 -3.195599 4.396680 -0.919844 45 1 0 5.078732 -0.620293 2.333211 46 1 0 3.234566 -0.458074 -1.544287 47 1 0 7.255864 -0.083660 1.331806 48 1 0 5.431133 0.080750 -2.563026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426935 0.000000 3 F 8.745231 4.687500 0.000000 4 O 4.499977 4.262113 6.303424 0.000000 5 N 4.896755 3.408641 6.054648 2.985583 0.000000 6 N 2.573455 5.382968 8.718584 3.124888 4.941451 7 N 5.807044 4.550181 6.335496 2.861346 1.360943 8 N 6.981427 4.540953 5.837665 4.803374 2.196740 9 N 9.351133 12.929346 15.818793 9.613308 11.428456 10 C 3.769549 2.881454 5.669142 1.411595 2.464668 11 C 2.837976 3.130428 6.376208 2.386300 3.822728 12 C 3.501109 2.906702 6.374012 2.405525 1.448543 13 C 4.962059 2.372250 4.139656 2.421469 2.835354 14 C 3.989545 4.129656 6.374310 2.814119 5.003775 15 C 1.756176 4.178601 7.839411 2.982282 4.313664 16 C 5.207199 1.357605 3.592441 3.735544 3.307288 17 C 6.200075 3.618073 3.614815 2.754759 3.626128 18 C 2.543612 6.290216 9.968770 4.344336 5.728653 19 C 6.529065 2.340744 2.347184 4.869293 4.336277 20 C 7.363001 4.114854 2.357708 4.142906 4.587144 21 C 5.757949 3.417365 5.737115 4.211606 1.345927 22 C 1.711069 6.012059 10.137555 5.032363 5.796726 23 C 7.477050 3.595602 1.343621 4.997370 4.860287 24 C 3.976571 7.677368 11.129236 5.174089 6.770763 25 C 6.930778 5.042609 6.171036 4.067920 2.089466 26 C 4.690183 8.737692 12.418783 6.497987 7.808033 27 C 4.984645 8.152817 11.101398 4.994356 7.030043 28 C 6.065034 10.026967 13.532267 7.451589 8.896510 29 C 6.297605 9.520033 12.328888 6.178013 8.219653 30 C 6.765354 10.388187 13.500267 7.321544 9.089269 31 C 8.184604 11.780672 14.761987 8.558590 10.358638 32 H 2.794064 2.393307 6.097523 3.302726 4.044735 33 H 3.172733 3.893141 7.418784 2.541938 2.078693 34 H 3.152426 2.312952 6.437001 3.353333 2.058311 35 H 4.441106 4.971224 6.905396 2.514358 5.195961 36 H 4.848054 3.932760 5.435294 3.117693 5.125825 37 H 3.967446 4.666898 7.073141 3.837784 5.918588 38 H 5.098589 4.557364 6.330812 0.973960 2.529975 39 H 6.392892 4.494855 4.500859 2.337035 3.887780 40 H 6.950308 2.579190 2.610802 5.840180 5.010582 41 H 8.315403 5.198284 2.598797 4.765652 5.408854 42 H 5.627790 2.977791 5.768255 4.857236 2.130989 43 H 2.445073 6.814804 11.094914 6.060916 6.583428 44 H 7.885047 6.045151 6.598282 4.672201 3.130487 45 H 4.407916 8.671907 12.633156 6.939676 7.923816 46 H 4.925004 7.564328 10.196905 4.144489 6.474474 47 H 6.759541 10.866403 14.515239 8.465044 9.745547 48 H 7.126981 10.025382 12.470122 6.393147 8.627042 6 7 8 9 10 6 N 0.000000 7 N 5.283279 0.000000 8 N 7.122142 2.269600 0.000000 9 N 7.619567 11.143372 13.283240 0.000000 10 C 3.258044 2.980843 4.403247 10.465042 0.000000 11 C 2.488994 4.477222 5.835787 10.055412 1.558228 12 C 3.655833 2.431197 3.608140 10.595828 1.545959 13 C 4.679650 3.325271 4.135402 11.881221 1.529556 14 C 2.974672 5.405191 6.877508 10.038260 2.541246 15 C 1.300798 4.946118 6.488090 8.877784 2.538907 16 C 5.548578 4.130103 4.246042 12.989691 2.567017 17 C 5.482388 3.632879 4.477386 12.251331 2.547928 18 C 1.377610 6.119043 7.902296 6.864049 4.426945 19 C 6.872739 5.016493 4.690147 14.276647 3.859040 20 C 6.817655 4.603642 4.902101 13.595115 3.841143 21 C 6.172493 2.211200 1.324790 12.720371 3.514223 22 C 2.318414 6.446451 7.931269 7.766979 4.747004 23 C 7.395170 5.190756 4.982432 14.527327 4.325532 24 C 2.451812 6.938315 8.885511 5.400172 5.564595 25 C 6.594447 1.328065 1.355377 12.335317 4.068718 26 C 3.741818 8.020278 9.882045 4.835656 6.813925 27 C 2.835365 6.952452 9.073410 4.837136 5.705486 28 C 4.877879 8.959957 10.913488 3.515177 7.939167 29 C 4.219904 8.014157 10.184303 3.515508 7.006834 30 C 5.077860 8.964921 11.060466 2.593072 8.031822 31 C 6.468421 10.136833 12.262860 1.169251 9.357195 32 H 3.324026 4.945351 5.915654 10.937268 2.137780 33 H 3.105821 2.719639 4.223553 9.641318 2.161123 34 H 4.057294 3.308749 3.923573 11.185932 2.202250 35 H 2.747982 5.342008 7.080656 9.264983 2.814220 36 H 4.021643 5.495781 6.756165 11.008581 2.758887 37 H 3.182343 6.415544 7.838736 10.014278 3.494460 38 H 3.847656 2.038496 4.128480 9.891397 1.933266 39 H 5.238758 3.566910 4.847637 11.539690 2.713944 40 H 7.615077 5.825150 5.184308 15.122631 4.720587 41 H 7.548597 5.204507 5.531414 13.990853 4.712974 42 H 6.473224 3.238621 2.155484 13.270447 3.898793 43 H 3.361374 7.264211 8.649647 7.726822 5.754020 44 H 7.324423 2.102349 2.147993 12.598904 4.909720 45 H 4.100248 8.291616 9.986321 5.639092 7.054242 46 H 2.457555 6.324984 8.488793 5.656577 4.978449 47 H 5.844173 9.846733 11.733955 3.495856 8.895900 48 H 4.851888 8.275335 10.506925 3.496249 7.377354 11 12 13 14 15 11 C 0.000000 12 C 2.545427 0.000000 13 C 2.524713 2.527597 0.000000 14 C 1.524847 3.896715 3.049270 0.000000 15 C 1.501292 2.897529 3.862311 2.487176 0.000000 16 C 3.178026 3.076255 1.395026 3.829330 4.502595 17 C 3.557247 3.650414 1.396450 3.585747 4.892433 18 C 3.667310 4.459582 5.895455 4.264947 2.218481 19 C 4.457245 4.380386 2.452118 4.849097 5.841464 20 C 4.737341 4.808148 2.440914 4.649022 6.152493 21 C 4.798506 2.532211 3.408425 5.984607 5.406539 22 C 3.907610 4.480706 6.148284 4.791805 2.435531 23 C 5.076727 5.076145 2.796043 5.166828 6.526648 24 C 4.930934 5.633981 7.047831 5.292169 3.579390 25 C 5.597821 3.472227 4.015413 6.503964 6.180506 26 C 6.159331 6.697382 8.315738 6.602080 4.721945 27 C 5.222963 6.017125 7.118979 5.286174 4.129233 28 C 7.354095 7.870635 9.438164 7.662454 5.971838 29 C 6.586485 7.298566 8.398138 6.557311 5.513568 30 C 7.546616 8.143397 9.483751 7.651521 6.311931 31 C 8.918181 9.480665 10.788925 8.947847 7.718546 32 H 1.096187 2.803768 2.642815 2.152126 2.110326 33 H 2.852797 1.093834 3.456419 4.183806 2.641483 34 H 2.732204 1.090800 2.895694 4.204325 3.048729 35 H 2.160797 4.178221 3.504821 1.090871 2.745896 36 H 2.167857 4.228711 2.673895 1.093034 3.441163 37 H 2.163658 4.700772 4.001075 1.092201 2.729174 38 H 3.221602 2.432405 2.693373 3.765625 3.742005 39 H 3.736270 3.896336 2.130801 3.581380 4.904536 40 H 5.175887 5.055928 3.427905 5.639374 6.493630 41 H 5.616446 5.721728 3.426167 5.347740 7.003774 42 H 4.940350 2.866281 3.711819 6.205157 5.546363 43 H 4.943298 5.331122 7.141464 5.843959 3.496257 44 H 6.458070 4.455494 4.809751 7.233574 7.035934 45 H 6.337916 6.778397 8.545294 6.940254 4.843523 46 H 4.575766 5.500604 6.309906 4.481883 3.728714 47 H 8.292154 8.730500 10.405472 8.655682 6.866581 48 H 7.055918 7.799386 8.682011 6.859817 6.149693 16 17 18 19 20 16 C 0.000000 17 C 2.371036 0.000000 18 C 6.655126 6.783841 0.000000 19 C 1.384997 2.785435 8.013415 0.000000 20 C 2.757486 1.391107 8.123835 2.427006 0.000000 21 C 3.397205 4.137538 6.918746 4.111593 4.752212 22 C 6.646875 7.237546 1.376690 8.007837 8.516644 23 C 2.366526 2.386007 8.639769 1.387431 1.386568 24 C 7.939599 7.777240 1.464003 9.285709 9.145422 25 C 4.556934 4.134437 7.415133 5.146338 4.764466 26 C 9.128146 9.112990 2.503694 10.493658 10.482300 27 C 8.185979 7.609948 2.481576 9.473681 8.969923 28 C 10.338462 10.124669 3.772725 11.693482 11.502967 29 C 9.513508 8.789768 3.758705 10.783727 10.137354 30 C 10.520984 9.988690 4.270993 11.834874 11.355366 31 C 11.869914 11.213318 5.694804 13.168419 12.568318 32 H 2.773133 3.854247 4.307762 4.002920 4.828124 33 H 4.133821 4.467897 3.694097 5.457767 5.720244 34 H 2.953440 4.202783 4.716498 4.239707 5.205864 35 H 4.545487 3.775351 4.080059 5.562275 4.933088 36 H 3.359303 2.958587 5.332444 4.141974 3.807609 37 H 4.563732 4.591047 4.284012 5.527133 5.545451 38 H 3.973024 2.857550 4.934338 5.020601 4.169051 39 H 3.352251 1.084806 6.556295 3.870195 2.149108 40 H 2.153686 3.868132 8.679354 1.082750 3.412474 41 H 3.841041 2.165501 8.881937 3.401727 1.083652 42 H 3.304873 4.630792 7.152521 3.951144 5.132858 43 H 7.559154 8.268920 2.221147 8.912000 9.536701 44 H 5.437246 4.662862 8.151093 5.901021 5.176041 45 H 9.217042 9.472063 2.733768 10.591240 10.821322 46 H 7.451904 6.682906 2.672720 8.688434 8.023161 47 H 11.254725 11.140237 4.648384 12.621261 12.519775 48 H 9.880660 8.906637 4.628432 11.092081 10.214532 21 22 23 24 25 21 C 0.000000 22 C 6.823092 0.000000 23 C 4.718239 8.828174 0.000000 24 C 8.020944 2.532636 9.798814 0.000000 25 C 2.087118 7.663560 5.215531 8.241489 0.000000 26 C 9.001160 3.012071 11.083919 1.404277 9.286340 27 C 8.350053 3.777581 9.793634 1.403775 8.256268 28 C 10.122087 4.394774 12.199664 2.426199 10.212601 29 C 9.545827 4.954395 11.035243 2.426227 9.281889 30 C 10.378372 5.211668 12.186750 2.807101 10.218271 31 C 11.651080 6.611126 13.460429 4.230922 11.356174 32 H 4.769223 4.221874 4.861084 5.680336 5.926335 33 H 3.261641 3.775028 6.107634 4.763796 3.893777 34 H 2.649911 4.424957 5.193052 6.026048 4.134518 35 H 6.310925 4.896337 5.694021 4.860482 6.502895 36 H 5.953131 5.809963 4.302023 6.360039 6.445107 37 H 6.866861 4.715411 5.934847 5.293241 7.529292 38 H 3.743839 5.586754 5.065483 5.678077 3.230860 39 H 4.624614 7.200375 3.373976 7.382364 4.200944 40 H 4.575033 8.527344 2.162648 10.013033 5.853221 41 H 5.579441 9.381657 2.144517 9.805401 5.263588 42 H 1.081496 6.862170 4.817902 8.363651 3.148286 43 H 7.534623 1.080753 9.795675 2.938720 8.437505 44 H 3.131574 8.507952 5.758205 8.852185 1.081001 45 H 9.028020 2.705016 11.302438 2.163902 9.522739 46 H 7.811427 4.049151 8.909227 2.147407 7.628310 47 H 10.930150 5.052183 13.179015 3.409835 11.072966 48 H 9.968116 5.899645 11.211948 3.410078 9.509254 26 27 28 29 30 26 C 0.000000 27 C 2.414447 0.000000 28 C 1.383447 2.788830 0.000000 29 C 2.788117 1.384700 2.427026 0.000000 30 C 2.413590 2.414023 1.404637 1.403419 0.000000 31 C 3.715067 3.716208 2.451486 2.451367 1.423822 32 H 6.800883 6.137847 8.068323 7.515922 8.390134 33 H 5.760174 5.201827 6.901752 6.441725 7.206238 34 H 6.983607 6.605491 8.244747 7.926464 8.671419 35 H 6.232877 4.595316 7.160886 5.784664 6.977160 36 H 7.683355 6.285005 8.730056 7.522747 8.668047 37 H 6.512468 5.386290 7.576797 6.629261 7.635720 38 H 6.942079 5.468143 7.841180 6.565817 7.684295 39 H 8.747194 7.040322 9.652795 8.130417 9.386038 40 H 11.164098 10.304380 12.410830 11.640520 12.638584 41 H 11.169422 9.495973 12.116161 10.585768 11.858437 42 H 9.284791 8.835885 10.481393 10.084987 10.855441 43 H 2.895997 4.317990 4.229253 5.310838 5.282700 44 H 9.897885 8.734087 10.725984 9.657658 10.622580 45 H 1.085700 3.403976 2.131307 3.873767 3.391674 46 H 3.393562 1.084527 3.873280 2.146975 3.400536 47 H 2.146582 3.873657 1.084840 3.409300 2.158916 48 H 3.873079 2.147900 3.409351 1.084978 2.157501 31 32 33 34 35 31 C 0.000000 32 H 9.785740 0.000000 33 H 8.531714 3.315997 0.000000 34 H 10.047108 2.566778 1.776939 0.000000 35 H 8.210935 3.060502 4.279339 4.711317 0.000000 36 H 9.937693 2.497863 4.738957 4.516007 1.773374 37 H 8.927008 2.488782 4.910820 4.842647 1.770681 38 H 8.870275 4.030608 2.557518 3.492633 3.459784 39 H 10.544052 4.302578 4.500962 4.655152 3.446231 40 H 13.997611 4.538302 6.138523 4.709941 6.447624 41 H 13.008557 5.802542 6.569134 6.209190 5.483096 42 H 12.172341 4.673334 3.656346 2.544394 6.692502 43 H 6.610719 5.159010 4.581567 5.178600 5.962046 44 H 11.677780 6.868523 4.782069 5.186594 7.117256 45 H 4.580736 6.828721 5.855287 6.904392 6.729231 46 H 4.595451 5.572983 4.809934 6.180315 3.678155 47 H 2.673490 8.945908 7.739038 9.039858 8.199797 48 H 2.673150 8.047787 7.000312 8.520009 5.970405 36 37 38 39 40 36 H 0.000000 37 H 1.771401 0.000000 38 H 3.963870 4.802278 0.000000 39 H 3.101665 4.635421 2.386534 0.000000 40 H 4.959199 6.194588 5.996674 4.952862 0.000000 41 H 4.470484 6.237422 4.722090 2.500573 4.299648 42 H 6.162429 6.978657 4.553614 5.281192 4.176934 43 H 6.857386 5.699160 6.558052 8.251508 9.365756 44 H 7.136669 8.291229 3.753037 4.569393 6.636335 45 H 8.022454 6.793590 7.384795 9.217969 11.175102 46 H 5.415417 4.698409 4.663248 6.060701 9.568246 47 H 9.733253 8.525998 8.832025 10.694643 13.301711 48 H 7.742320 6.987747 6.739173 8.146373 12.003435 41 42 43 44 45 41 H 0.000000 42 H 6.048961 0.000000 43 H 10.420621 7.508078 0.000000 44 H 5.473402 4.164577 9.283852 0.000000 45 H 11.582881 9.197664 2.218536 10.208670 0.000000 46 H 8.500025 8.348983 4.797694 8.081187 4.296772 47 H 13.155800 11.247889 4.673723 11.592086 2.455746 48 H 10.557529 10.585506 6.336034 9.785081 4.958708 46 47 48 46 H 0.000000 47 H 4.958118 0.000000 48 H 2.480538 4.304230 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936196 0.0606234 0.0594498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4821205744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= -0.000000 -0.000246 -0.000185 Rot= 1.000000 -0.000018 -0.000004 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= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3233 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1463 488. Error on total polarization charges = 0.00859 SCF Done: E(RM06L) = -1795.28674376 A.U. after 8 cycles NFock= 8 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 0.000050761 0.000002590 0.000120133 2 9 0.000013881 -0.000023434 0.000027455 3 9 0.000068612 0.000008351 0.000004688 4 8 -0.000046681 -0.000070342 0.000023272 5 7 0.000125282 -0.000047062 -0.000001242 6 7 -0.000047194 0.000018578 -0.000027759 7 7 0.000014222 -0.000011679 0.000000255 8 7 -0.000059717 -0.000001300 0.000038342 9 7 0.000070463 0.000021662 -0.000038482 10 6 0.000003753 0.000109729 -0.000081742 11 6 -0.000007533 -0.000097585 0.000070542 12 6 -0.000053772 -0.000020411 0.000027660 13 6 0.000027923 -0.000029314 0.000133722 14 6 -0.000015659 0.000000572 0.000002914 15 6 -0.000003805 0.000003366 -0.000135110 16 6 -0.000023195 0.000021668 -0.000103306 17 6 -0.000079059 0.000003747 -0.000118515 18 6 0.000039537 -0.000008650 0.000033038 19 6 0.000043605 -0.000014045 0.000046122 20 6 0.000097134 0.000038728 -0.000006093 21 6 -0.000164776 0.000031715 -0.000037416 22 6 -0.000025244 -0.000018449 -0.000032825 23 6 -0.000122325 -0.000022125 -0.000000697 24 6 -0.000024764 0.000001171 0.000024888 25 6 0.000033188 -0.000005067 0.000043377 26 6 0.000004695 -0.000005026 0.000073194 27 6 0.000028451 -0.000000108 -0.000054257 28 6 0.000080216 0.000003384 0.000053445 29 6 -0.000037769 0.000004417 -0.000075241 30 6 0.000006564 0.000007911 -0.000019558 31 6 -0.000127332 -0.000034343 0.000084463 32 1 0.000015511 0.000038910 -0.000033165 33 1 0.000000110 -0.000008641 -0.000024893 34 1 0.000027424 0.000019306 0.000001293 35 1 0.000017867 0.000004737 -0.000024900 36 1 0.000019857 0.000001731 0.000002509 37 1 -0.000003815 0.000015167 -0.000000058 38 1 0.000029024 0.000019331 0.000011637 39 1 -0.000004656 0.000010209 0.000007210 40 1 -0.000006249 0.000000194 -0.000001141 41 1 -0.000006478 0.000001753 -0.000012529 42 1 0.000045440 0.000050276 0.000003497 43 1 -0.000010023 -0.000021652 0.000001081 44 1 0.000007209 -0.000018170 0.000017516 45 1 0.000008250 0.000015192 -0.000034876 46 1 0.000017754 0.000005314 -0.000001832 47 1 -0.000018623 -0.000004740 0.000006085 48 1 -0.000008066 0.000002431 0.000007299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164776 RMS 0.000046253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129169 RMS 0.000024096 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= -1.11D-06 DEPred=-1.03D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.21D-03 DXNew= 5.0454D-01 2.1617D-02 Trust test= 1.08D+00 RLast= 7.21D-03 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00227 0.00360 0.00457 0.00671 0.00829 Eigenvalues --- 0.00952 0.01063 0.01280 0.01494 0.01674 Eigenvalues --- 0.01691 0.01759 0.01792 0.01803 0.01959 Eigenvalues --- 0.02037 0.02044 0.02119 0.02127 0.02135 Eigenvalues --- 0.02160 0.02171 0.02172 0.02191 0.02208 Eigenvalues --- 0.02213 0.02232 0.02239 0.02258 0.02262 Eigenvalues --- 0.02272 0.02339 0.02455 0.02458 0.02663 Eigenvalues --- 0.02737 0.02802 0.03895 0.04613 0.04939 Eigenvalues --- 0.05412 0.05643 0.05682 0.05730 0.05850 Eigenvalues --- 0.06613 0.07505 0.07718 0.09276 0.12649 Eigenvalues --- 0.14750 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16009 Eigenvalues --- 0.16016 0.16038 0.16097 0.16196 0.16979 Eigenvalues --- 0.17505 0.18989 0.19523 0.21977 0.22275 Eigenvalues --- 0.22513 0.22815 0.23268 0.23640 0.24085 Eigenvalues --- 0.24262 0.24599 0.24834 0.24921 0.24993 Eigenvalues --- 0.25005 0.25123 0.25458 0.25895 0.26882 Eigenvalues --- 0.27463 0.28209 0.28803 0.29584 0.30116 Eigenvalues --- 0.30542 0.32415 0.32993 0.33615 0.34323 Eigenvalues --- 0.34413 0.34521 0.34599 0.34895 0.35290 Eigenvalues --- 0.35341 0.35378 0.35407 0.35490 0.35578 Eigenvalues --- 0.35669 0.35802 0.35898 0.35983 0.36440 Eigenvalues --- 0.36732 0.38983 0.41415 0.41950 0.42219 Eigenvalues --- 0.42943 0.43734 0.44495 0.45168 0.45915 Eigenvalues --- 0.46698 0.46959 0.47051 0.47494 0.47506 Eigenvalues --- 0.47949 0.48109 0.48846 0.50300 0.51681 Eigenvalues --- 0.52102 0.52942 0.54892 0.55404 0.59073 Eigenvalues --- 0.60726 0.64406 1.22877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.32787749D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70816 -0.45741 -0.16597 -0.15112 -0.01662 RFO-DIIS coefs: 0.07747 -0.04836 0.03901 0.01485 Iteration 1 RMS(Cart)= 0.00266479 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31869 0.00011 0.00013 0.00011 0.00024 3.31893 R2 3.23345 -0.00004 0.00019 -0.00020 -0.00001 3.23344 R3 2.56550 0.00004 0.00016 -0.00007 0.00009 2.56559 R4 2.53908 -0.00007 -0.00026 0.00010 -0.00017 2.53891 R5 2.66753 -0.00006 -0.00010 0.00004 -0.00006 2.66747 R6 1.84052 0.00001 -0.00004 0.00004 0.00000 1.84052 R7 2.57181 -0.00004 -0.00000 -0.00003 -0.00003 2.57178 R8 2.73735 -0.00000 -0.00024 0.00017 -0.00008 2.73727 R9 2.54343 0.00013 0.00016 0.00005 0.00021 2.54364 R10 2.45815 -0.00000 -0.00015 0.00011 -0.00004 2.45812 R11 2.60331 0.00005 -0.00005 0.00009 0.00005 2.60335 R12 2.50968 0.00001 0.00006 -0.00003 0.00003 2.50971 R13 2.50349 -0.00003 -0.00018 0.00010 -0.00008 2.50341 R14 2.56129 0.00002 -0.00004 0.00004 -0.00000 2.56129 R15 2.20956 0.00008 -0.00004 0.00007 0.00003 2.20959 R16 2.94462 0.00005 0.00022 -0.00002 0.00020 2.94482 R17 2.92144 0.00003 0.00010 0.00000 0.00010 2.92154 R18 2.89044 -0.00000 0.00023 -0.00023 -0.00001 2.89044 R19 2.88154 -0.00001 0.00006 -0.00006 -0.00000 2.88154 R20 2.83703 -0.00000 0.00003 -0.00001 0.00002 2.83705 R21 2.07149 -0.00005 0.00010 -0.00015 -0.00004 2.07145 R22 2.06705 -0.00000 0.00001 -0.00002 -0.00001 2.06703 R23 2.06131 -0.00002 -0.00005 0.00003 -0.00002 2.06129 R24 2.63622 -0.00004 0.00001 -0.00010 -0.00009 2.63613 R25 2.63891 0.00010 0.00005 0.00010 0.00015 2.63905 R26 2.06145 0.00003 -0.00001 0.00005 0.00004 2.06149 R27 2.06553 -0.00002 -0.00004 -0.00001 -0.00005 2.06548 R28 2.06396 -0.00001 -0.00002 -0.00001 -0.00003 2.06393 R29 2.61727 -0.00003 -0.00008 0.00001 -0.00008 2.61719 R30 2.62881 -0.00005 -0.00004 -0.00003 -0.00008 2.62873 R31 2.04999 -0.00001 0.00001 -0.00002 -0.00001 2.04998 R32 2.60157 -0.00001 -0.00003 0.00000 -0.00003 2.60154 R33 2.76656 -0.00000 0.00008 -0.00005 0.00003 2.76660 R34 2.62186 0.00003 0.00009 -0.00001 0.00008 2.62195 R35 2.04610 0.00000 0.00002 -0.00000 0.00001 2.04612 R36 2.62023 0.00006 0.00002 0.00007 0.00009 2.62032 R37 2.04780 0.00001 0.00003 0.00000 0.00003 2.04784 R38 2.04373 -0.00004 0.00003 -0.00009 -0.00006 2.04367 R39 2.04233 -0.00000 0.00002 -0.00002 -0.00001 2.04232 R40 2.65370 0.00005 -0.00004 0.00009 0.00005 2.65375 R41 2.65275 0.00006 0.00012 0.00001 0.00013 2.65288 R42 2.04280 -0.00002 0.00001 -0.00004 -0.00003 2.04276 R43 2.61434 0.00000 -0.00008 0.00005 -0.00002 2.61431 R44 2.05168 -0.00004 0.00004 -0.00010 -0.00005 2.05162 R45 2.61670 -0.00004 -0.00008 0.00000 -0.00007 2.61663 R46 2.04946 -0.00001 -0.00003 -0.00000 -0.00003 2.04942 R47 2.65438 0.00004 0.00004 0.00003 0.00007 2.65445 R48 2.05005 -0.00001 0.00004 -0.00005 -0.00001 2.05004 R49 2.65208 0.00004 -0.00001 0.00006 0.00005 2.65213 R50 2.05031 -0.00001 0.00006 -0.00005 0.00001 2.05032 R51 2.69063 -0.00007 0.00001 -0.00012 -0.00010 2.69053 A1 1.55747 -0.00001 -0.00003 -0.00001 -0.00004 1.55743 A2 1.86461 0.00002 -0.00003 0.00015 0.00012 1.86473 A3 2.09114 -0.00004 -0.00009 0.00000 -0.00009 2.09105 A4 1.91196 -0.00003 0.00004 -0.00012 -0.00009 1.91187 A5 2.26755 0.00007 -0.00007 0.00018 0.00011 2.26766 A6 1.95152 -0.00002 0.00016 -0.00014 0.00002 1.95154 A7 1.77978 -0.00000 -0.00003 0.00005 0.00002 1.77979 A8 1.78516 -0.00005 0.00016 -0.00019 -0.00003 1.78513 A9 1.86455 -0.00001 0.00017 -0.00020 -0.00003 1.86451 A10 1.89829 0.00001 -0.00046 0.00049 0.00003 1.89833 A11 1.93331 0.00000 -0.00013 0.00023 0.00011 1.93342 A12 1.92280 -0.00001 -0.00004 -0.00005 -0.00010 1.92271 A13 1.91456 -0.00001 -0.00021 0.00001 -0.00020 1.91435 A14 1.92926 0.00002 0.00065 -0.00046 0.00019 1.92945 A15 1.93770 0.00001 0.00013 -0.00006 0.00007 1.93776 A16 1.95740 0.00000 -0.00006 0.00003 -0.00003 1.95737 A17 1.84967 -0.00002 -0.00024 0.00006 -0.00017 1.84950 A18 1.92943 -0.00002 -0.00014 -0.00000 -0.00014 1.92929 A19 1.90763 0.00001 0.00026 -0.00007 0.00019 1.90782 A20 1.87885 0.00001 0.00006 0.00004 0.00009 1.87895 A21 1.93284 0.00002 -0.00010 0.00015 0.00005 1.93289 A22 1.90058 -0.00001 -0.00011 0.00000 -0.00010 1.90047 A23 1.87565 -0.00001 0.00028 -0.00011 0.00018 1.87582 A24 1.89707 -0.00003 -0.00042 -0.00001 -0.00043 1.89663 A25 1.95690 0.00002 0.00041 -0.00005 0.00037 1.95726 A26 1.89988 0.00000 -0.00007 0.00002 -0.00006 1.89982 A27 2.14108 0.00001 0.00029 -0.00034 -0.00005 2.14103 A28 2.11243 0.00001 -0.00022 0.00029 0.00007 2.11250 A29 2.02963 -0.00001 -0.00006 0.00005 -0.00001 2.02963 A30 1.92500 0.00001 -0.00029 0.00024 -0.00004 1.92496 A31 1.93254 0.00001 0.00006 -0.00001 0.00006 1.93260 A32 1.92758 -0.00002 0.00004 -0.00012 -0.00008 1.92750 A33 1.89521 -0.00001 0.00012 -0.00005 0.00006 1.89527 A34 1.89205 -0.00000 0.00002 -0.00003 -0.00001 1.89203 A35 1.89043 0.00000 0.00006 -0.00004 0.00002 1.89045 A36 1.98683 -0.00001 -0.00007 0.00004 -0.00003 1.98680 A37 2.11190 -0.00001 0.00027 -0.00016 0.00011 2.11201 A38 2.18444 0.00002 -0.00020 0.00012 -0.00008 2.18437 A39 2.07755 -0.00002 0.00006 -0.00017 -0.00010 2.07745 A40 2.04518 -0.00001 -0.00008 0.00012 0.00003 2.04521 A41 2.16038 0.00003 0.00002 0.00005 0.00007 2.16045 A42 2.13354 -0.00001 0.00003 -0.00007 -0.00004 2.13350 A43 2.05615 0.00000 -0.00031 0.00023 -0.00008 2.05607 A44 2.09348 0.00001 0.00028 -0.00016 0.00012 2.09360 A45 2.00101 0.00001 -0.00004 0.00004 -0.00000 2.00101 A46 2.08112 0.00003 0.00003 0.00006 0.00009 2.08120 A47 2.20106 -0.00003 0.00001 -0.00010 -0.00008 2.20097 A48 2.04569 -0.00001 0.00007 -0.00008 -0.00001 2.04567 A49 2.11305 0.00001 0.00005 0.00000 0.00006 2.11311 A50 2.12444 0.00000 -0.00012 0.00008 -0.00004 2.12440 A51 2.06660 0.00000 0.00005 -0.00001 0.00004 2.06664 A52 2.12237 0.00000 0.00007 -0.00005 0.00003 2.12239 A53 2.09421 -0.00001 -0.00013 0.00006 -0.00007 2.09415 A54 1.93164 0.00003 -0.00011 0.00016 0.00005 1.93169 A55 2.13630 -0.00002 -0.00012 -0.00000 -0.00012 2.13618 A56 2.21521 -0.00001 0.00023 -0.00017 0.00006 2.21528 A57 1.92792 0.00003 -0.00001 0.00007 0.00006 1.92797 A58 2.10484 -0.00003 0.00007 -0.00015 -0.00007 2.10477 A59 2.25040 -0.00000 -0.00006 0.00008 0.00001 2.25041 A60 2.06821 0.00001 0.00003 0.00000 0.00004 2.06824 A61 2.08447 -0.00001 0.00009 -0.00007 0.00001 2.08448 A62 2.13051 -0.00001 -0.00012 0.00007 -0.00005 2.13046 A63 2.12195 -0.00003 -0.00008 -0.00001 -0.00010 2.12185 A64 2.09136 0.00001 0.00003 0.00001 0.00004 2.09140 A65 2.06987 0.00002 0.00006 0.00000 0.00006 2.06993 A66 2.01598 0.00005 -0.00006 0.00011 0.00005 2.01603 A67 2.11540 -0.00003 0.00002 -0.00007 -0.00006 2.11534 A68 2.15177 -0.00002 0.00004 -0.00003 0.00001 2.15177 A69 2.11165 -0.00001 -0.00002 -0.00000 -0.00002 2.11163 A70 2.09709 0.00001 -0.00003 0.00007 0.00004 2.09713 A71 2.07444 -0.00000 0.00005 -0.00007 -0.00002 2.07442 A72 2.11075 0.00000 -0.00010 0.00008 -0.00002 2.11073 A73 2.07259 0.00001 -0.00006 0.00009 0.00003 2.07262 A74 2.09985 -0.00001 0.00016 -0.00017 -0.00001 2.09984 A75 2.09298 -0.00003 0.00002 -0.00010 -0.00008 2.09291 A76 2.10064 0.00000 0.00003 -0.00004 -0.00001 2.10063 A77 2.08956 0.00003 -0.00005 0.00014 0.00009 2.08965 A78 2.09357 -0.00003 0.00008 -0.00014 -0.00006 2.09350 A79 2.10076 0.00001 0.00000 0.00001 0.00001 2.10077 A80 2.08886 0.00003 -0.00008 0.00013 0.00005 2.08891 A81 2.08755 0.00006 -0.00003 0.00016 0.00013 2.08767 A82 2.09716 -0.00004 -0.00003 -0.00006 -0.00009 2.09707 A83 2.09848 -0.00002 0.00006 -0.00010 -0.00004 2.09844 A84 3.14149 0.00002 0.00103 -0.00051 0.00052 3.14201 A85 3.14201 -0.00000 0.00004 -0.00010 -0.00006 3.14196 D1 0.00776 -0.00001 0.00012 -0.00038 -0.00025 0.00751 D2 -3.12890 -0.00001 0.00005 -0.00023 -0.00018 -3.12909 D3 -0.00690 0.00001 -0.00009 0.00041 0.00032 -0.00658 D4 -3.14037 0.00001 0.00050 0.00012 0.00062 -3.13975 D5 -2.87817 0.00002 -0.00060 0.00078 0.00018 -2.87799 D6 -0.80307 0.00000 -0.00080 0.00086 0.00006 -0.80301 D7 1.32061 0.00003 -0.00038 0.00076 0.00039 1.32100 D8 3.00465 0.00002 -0.00061 0.00053 -0.00009 3.00456 D9 0.01612 0.00000 0.00017 0.00015 0.00031 0.01644 D10 -1.03517 0.00002 -0.00029 0.00005 -0.00024 -1.03541 D11 1.04988 -0.00001 -0.00094 0.00013 -0.00081 1.04907 D12 3.10521 -0.00002 -0.00093 0.00009 -0.00084 3.10437 D13 1.91796 0.00002 -0.00124 0.00048 -0.00076 1.91720 D14 -2.28017 -0.00001 -0.00189 0.00056 -0.00133 -2.28151 D15 -0.22484 -0.00001 -0.00188 0.00053 -0.00136 -0.22620 D16 -0.02296 -0.00000 -0.00022 0.00001 -0.00021 -0.02317 D17 3.12633 0.00003 -0.00066 0.00117 0.00051 3.12684 D18 -2.99119 -0.00000 0.00067 -0.00040 0.00027 -2.99093 D19 0.15811 0.00003 0.00022 0.00076 0.00099 0.15909 D20 -0.00624 0.00000 -0.00012 0.00023 0.00010 -0.00613 D21 3.13019 0.00000 -0.00004 0.00008 0.00003 3.13022 D22 0.00074 0.00000 0.00005 0.00010 0.00015 0.00089 D23 3.14010 0.00000 -0.00010 0.00013 0.00002 3.14013 D24 -0.00473 -0.00001 -0.00007 -0.00026 -0.00033 -0.00506 D25 3.12799 0.00000 -0.00018 0.00010 -0.00008 3.12791 D26 0.01846 -0.00000 0.00016 -0.00016 0.00001 0.01847 D27 -3.13127 -0.00004 0.00063 -0.00138 -0.00075 -3.13202 D28 -0.00836 0.00001 -0.00006 0.00027 0.00021 -0.00815 D29 -3.14088 -0.00000 0.00006 -0.00010 -0.00004 -3.14092 D30 -0.94525 0.00001 0.00024 0.00009 0.00033 -0.94492 D31 1.22287 -0.00000 0.00011 0.00006 0.00017 1.22304 D32 -3.01480 0.00000 0.00000 0.00016 0.00016 -3.01464 D33 -3.00435 0.00001 0.00071 -0.00036 0.00036 -3.00400 D34 -0.83624 -0.00000 0.00058 -0.00038 0.00020 -0.83604 D35 1.20928 0.00000 0.00048 -0.00028 0.00019 1.20947 D36 1.15124 0.00000 0.00007 0.00025 0.00032 1.15156 D37 -2.96383 -0.00001 -0.00006 0.00022 0.00016 -2.96367 D38 -0.91831 -0.00001 -0.00017 0.00032 0.00016 -0.91816 D39 1.28428 -0.00000 -0.00061 0.00019 -0.00042 1.28386 D40 -0.80288 0.00001 -0.00015 0.00010 -0.00005 -0.80293 D41 -2.90402 0.00002 -0.00004 0.00012 0.00008 -2.90394 D42 -2.96072 -0.00002 -0.00070 0.00020 -0.00050 -2.96122 D43 1.23531 -0.00000 -0.00024 0.00011 -0.00013 1.23518 D44 -0.86584 0.00001 -0.00013 0.00013 0.00000 -0.86584 D45 -0.84186 -0.00002 -0.00056 -0.00013 -0.00070 -0.84256 D46 -2.92902 -0.00001 -0.00010 -0.00022 -0.00032 -2.92935 D47 1.25302 0.00000 0.00001 -0.00020 -0.00020 1.25282 D48 -3.05004 -0.00004 -0.00202 0.00012 -0.00191 -3.05195 D49 0.08202 -0.00003 -0.00111 -0.00025 -0.00136 0.08066 D50 1.17907 -0.00002 -0.00203 0.00022 -0.00180 1.17726 D51 -1.97206 -0.00001 -0.00111 -0.00014 -0.00126 -1.97331 D52 -0.94466 -0.00001 -0.00226 0.00059 -0.00167 -0.94633 D53 2.18740 -0.00000 -0.00134 0.00022 -0.00112 2.18628 D54 1.11693 0.00000 -0.00018 0.00005 -0.00013 1.11681 D55 -0.98127 -0.00000 -0.00018 -0.00004 -0.00022 -0.98149 D56 -3.07519 0.00000 -0.00032 0.00009 -0.00022 -3.07541 D57 -1.06699 0.00001 -0.00009 0.00006 -0.00003 -1.06702 D58 3.11799 -0.00000 -0.00009 -0.00003 -0.00012 3.11787 D59 1.02407 0.00000 -0.00023 0.00010 -0.00013 1.02395 D60 -3.13201 0.00000 -0.00024 0.00006 -0.00018 -3.13219 D61 1.05297 -0.00001 -0.00024 -0.00003 -0.00027 1.05270 D62 -1.04094 -0.00000 -0.00037 0.00010 -0.00028 -1.04122 D63 1.77951 -0.00000 -0.00114 0.00048 -0.00066 1.77886 D64 -1.35656 -0.00000 -0.00122 0.00064 -0.00058 -1.35714 D65 -2.33096 0.00000 -0.00112 0.00042 -0.00070 -2.33166 D66 0.81615 0.00000 -0.00120 0.00058 -0.00062 0.81552 D67 -0.24847 0.00001 -0.00085 0.00036 -0.00049 -0.24896 D68 2.89864 0.00001 -0.00093 0.00052 -0.00041 2.89823 D69 0.00046 -0.00000 0.00036 -0.00008 0.00027 0.00074 D70 3.12871 0.00001 0.00051 0.00000 0.00052 3.12923 D71 -3.13202 -0.00001 -0.00051 0.00026 -0.00025 -3.13227 D72 -0.00377 0.00000 -0.00036 0.00035 -0.00001 -0.00378 D73 -3.13168 -0.00001 -0.00066 0.00020 -0.00047 -3.13215 D74 0.01629 -0.00001 -0.00082 0.00026 -0.00056 0.01573 D75 0.00096 0.00000 0.00020 -0.00015 0.00005 0.00101 D76 -3.13425 -0.00000 0.00004 -0.00009 -0.00005 -3.13430 D77 3.13257 0.00001 0.00043 -0.00019 0.00024 3.13281 D78 -0.00687 0.00001 0.00031 -0.00010 0.00021 -0.00666 D79 0.00409 -0.00000 0.00027 -0.00027 0.00000 0.00409 D80 -3.13536 -0.00000 0.00016 -0.00018 -0.00003 -3.13538 D81 0.00129 -0.00000 0.00003 -0.00011 -0.00008 0.00120 D82 -3.14063 0.00000 -0.00007 0.00012 0.00005 -3.14057 D83 3.13637 -0.00000 0.00019 -0.00018 0.00001 3.13638 D84 -0.00554 0.00000 0.00009 0.00006 0.00015 -0.00540 D85 0.00511 -0.00001 0.00004 -0.00038 -0.00034 0.00477 D86 3.13772 -0.00001 -0.00061 -0.00006 -0.00067 3.13705 D87 -3.13407 -0.00001 0.00021 -0.00041 -0.00020 -3.13427 D88 -0.00146 -0.00001 -0.00045 -0.00009 -0.00053 -0.00200 D89 -3.11239 -0.00002 -0.00292 -0.00087 -0.00379 -3.11618 D90 0.02883 -0.00002 -0.00290 -0.00088 -0.00378 0.02504 D91 0.02669 -0.00002 -0.00310 -0.00084 -0.00394 0.02275 D92 -3.11528 -0.00002 -0.00307 -0.00086 -0.00393 -3.11921 D93 3.14119 -0.00000 -0.00002 -0.00008 -0.00009 3.14110 D94 -0.00159 0.00000 -0.00002 -0.00002 -0.00004 -0.00163 D95 -0.00256 -0.00000 0.00010 -0.00016 -0.00006 -0.00262 D96 3.13784 0.00000 0.00010 -0.00011 -0.00001 3.13783 D97 3.13942 0.00001 -0.00013 0.00026 0.00013 3.13955 D98 -0.00097 0.00000 -0.00013 0.00020 0.00008 -0.00089 D99 -0.00186 0.00000 -0.00003 0.00003 -0.00000 -0.00186 D100 3.14094 -0.00000 -0.00003 -0.00003 -0.00006 3.14088 D101 3.14156 -0.00000 -0.00017 -0.00001 -0.00019 3.14138 D102 0.00256 -0.00001 -0.00042 -0.00014 -0.00056 0.00200 D103 0.00034 -0.00000 -0.00020 0.00000 -0.00020 0.00015 D104 -3.13866 -0.00001 -0.00044 -0.00013 -0.00057 -3.13923 D105 -3.14108 0.00000 0.00015 0.00002 0.00017 -3.14091 D106 0.00129 0.00000 0.00015 -0.00003 0.00012 0.00141 D107 0.00014 0.00000 0.00017 0.00000 0.00018 0.00032 D108 -3.14067 0.00000 0.00017 -0.00004 0.00013 -3.14054 D109 -0.00062 0.00000 0.00009 -0.00001 0.00008 -0.00055 D110 -3.14078 -0.00000 -0.00003 -0.00005 -0.00008 -3.14086 D111 3.13841 0.00001 0.00033 0.00012 0.00045 3.13885 D112 -0.00175 0.00000 0.00021 0.00008 0.00029 -0.00146 D113 -0.00034 -0.00000 -0.00004 -0.00001 -0.00004 -0.00039 D114 3.14146 -0.00000 -0.00008 0.00001 -0.00007 3.14139 D115 3.14046 0.00000 -0.00003 0.00004 0.00001 3.14047 D116 -0.00092 0.00000 -0.00007 0.00005 -0.00002 -0.00094 D117 0.00042 0.00000 0.00005 0.00001 0.00006 0.00048 D118 -3.14056 0.00000 -0.00001 0.00001 -0.00001 -3.14056 D119 3.14058 0.00000 0.00017 0.00005 0.00022 3.14080 D120 -0.00039 0.00000 0.00010 0.00005 0.00015 -0.00024 D121 0.00006 -0.00000 -0.00008 -0.00000 -0.00008 -0.00001 D122 3.14104 -0.00000 -0.00001 0.00000 -0.00001 3.14103 D123 3.14145 -0.00000 -0.00004 -0.00002 -0.00005 3.14139 D124 -0.00077 -0.00000 0.00002 -0.00001 0.00001 -0.00075 Item Value Threshold Converged? Maximum Force 0.000129 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.016274 0.000006 NO RMS Displacement 0.002665 0.000004 NO Predicted change in Energy=-5.890973D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757277 -1.450052 2.594896 2 9 0 -3.561235 -1.030345 1.725432 3 9 0 -6.947958 -1.000083 -1.515245 4 8 0 -0.808013 0.391797 -1.200673 5 7 0 -2.252529 1.999246 0.858987 6 7 0 1.599667 -1.024796 0.200617 7 7 0 -2.031840 2.787994 -0.227887 8 7 0 -3.934032 3.412866 0.840993 9 7 0 8.788951 0.594611 -1.735570 10 6 0 -1.522756 -0.146723 -0.109046 11 6 0 -0.842623 -1.501730 0.251198 12 6 0 -1.423034 0.833035 1.082711 13 6 0 -2.985696 -0.388329 -0.484499 14 6 0 -0.756803 -2.412233 -0.968954 15 6 0 0.515600 -1.308800 0.861046 16 6 0 -3.939197 -0.817270 0.438978 17 6 0 -3.439006 -0.175962 -1.788224 18 6 0 2.688114 -0.894456 1.034986 19 6 0 -5.271914 -1.029557 0.127683 20 6 0 -4.765798 -0.377119 -2.154587 21 6 0 -3.393037 2.377443 1.465641 22 6 0 2.414458 -1.088101 2.370220 23 6 0 -5.660990 -0.801634 -1.184474 24 6 0 3.996297 -0.576577 0.459693 25 6 0 -3.069320 3.615885 -0.182773 26 6 0 5.143815 -0.462313 1.261078 27 6 0 4.121038 -0.379201 -0.924595 28 6 0 6.374179 -0.161660 0.704568 29 6 0 5.347261 -0.078393 -1.493082 30 6 0 6.487091 0.033280 -0.681924 31 6 0 7.751062 0.341666 -1.260187 32 1 0 -1.483465 -1.969047 1.007843 33 1 0 -0.382322 1.153351 1.186511 34 1 0 -1.746164 0.375919 2.018901 35 1 0 -0.114199 -1.966254 -1.729357 36 1 0 -1.747526 -2.574191 -1.401271 37 1 0 -0.340401 -3.383133 -0.691775 38 1 0 -1.065089 1.328523 -1.271761 39 1 0 -2.716416 0.151331 -2.528182 40 1 0 -5.976456 -1.357729 0.881532 41 1 0 -5.106228 -0.210019 -3.169733 42 1 0 -3.773405 1.879015 2.346809 43 1 0 3.087602 -1.045609 3.214668 44 1 0 -3.193636 4.398476 -0.918045 45 1 0 5.076702 -0.612065 2.334275 46 1 0 3.236254 -0.465872 -1.545727 47 1 0 7.254190 -0.076505 1.333217 48 1 0 5.433127 0.072138 -2.564136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425117 0.000000 3 F 8.744506 4.687516 0.000000 4 O 4.499876 4.262020 6.303587 0.000000 5 N 4.895914 3.412017 6.056402 2.985418 0.000000 6 N 2.573526 5.381450 8.718181 3.125264 4.941427 7 N 5.805886 4.553485 6.338378 2.861088 1.360927 8 N 6.980868 4.545694 5.840353 4.802838 2.196838 9 N 9.351009 12.928500 15.819036 9.613999 11.428868 10 C 3.769419 2.881232 5.669077 1.411563 2.464720 11 C 2.838181 3.128326 6.375507 2.386330 3.822836 12 C 3.500421 2.908123 6.374518 2.405574 1.448504 13 C 4.961832 2.372178 4.139590 2.421529 2.836019 14 C 3.989895 4.127247 6.373618 2.814053 5.003970 15 C 1.756302 4.176755 7.838798 2.982393 4.313434 16 C 5.206271 1.357653 3.592361 3.735587 3.309686 17 C 6.200309 3.618106 3.614753 2.754938 3.625877 18 C 2.543647 6.288843 9.968386 4.344597 5.728389 19 C 6.528024 2.340775 2.347170 4.869414 4.338795 20 C 7.362957 4.114879 2.357682 4.143096 4.587511 21 C 5.757607 3.421813 5.738539 4.211219 1.346038 22 C 1.711063 6.010657 10.137032 5.032465 5.796232 23 C 7.476512 3.595669 1.343532 4.997592 4.861921 24 C 3.976595 7.676216 11.129082 5.174550 6.770682 25 C 6.929791 5.046849 6.174664 4.067477 2.089481 26 C 4.690034 8.735914 12.418057 6.497229 7.805566 27 C 4.984820 8.152543 11.102119 4.996619 7.032819 28 C 6.064889 10.025429 13.531809 7.451184 8.894574 29 C 6.297695 9.519787 12.329737 6.180128 8.222264 30 C 6.765249 10.387277 13.500474 7.322307 9.089576 31 C 8.184433 11.779830 14.762335 8.559429 10.359069 32 H 2.794462 2.390235 6.096356 3.302630 4.044870 33 H 3.171741 3.894156 7.419188 2.541619 2.078578 34 H 3.151691 2.314775 6.437564 3.353511 2.058397 35 H 4.441295 4.969261 6.905041 2.514217 5.195880 36 H 4.848410 3.930556 5.434639 3.117693 5.126415 37 H 3.967859 4.663933 7.072258 3.837673 5.918708 38 H 5.098287 4.558308 6.331653 0.973960 2.529816 39 H 6.393504 4.494809 4.500860 2.337114 3.886244 40 H 6.948907 2.579272 2.610798 5.840310 5.013724 41 H 8.315607 5.198325 2.598750 4.765923 5.408793 42 H 5.627727 2.982533 5.769095 4.856954 2.130993 43 H 2.445017 6.813596 11.094441 6.061122 6.583113 44 H 7.883891 6.049397 6.602729 4.671675 3.130468 45 H 4.407673 8.669464 12.631778 6.937830 7.919158 46 H 4.925312 7.564719 10.198259 4.148585 6.479676 47 H 6.759315 10.864486 14.514398 8.463984 9.742246 48 H 7.127148 10.025687 12.471611 6.396330 8.631386 6 7 8 9 10 6 N 0.000000 7 N 5.282880 0.000000 8 N 7.122131 2.269648 0.000000 9 N 7.619521 11.143319 13.283657 0.000000 10 C 3.258286 2.980915 4.403124 10.465489 0.000000 11 C 2.488936 4.477219 5.835916 10.055303 1.558332 12 C 3.656002 2.431085 3.608194 10.596424 1.546013 13 C 4.679747 3.326367 4.135861 11.881653 1.529553 14 C 2.974194 5.405299 6.877679 10.037441 2.541389 15 C 1.300779 4.945598 6.487969 8.877710 2.538975 16 C 5.547873 4.132874 4.249199 12.989527 2.566934 17 C 5.483086 3.633153 4.476328 12.252326 2.548040 18 C 1.377634 6.118272 7.902118 6.863929 4.427114 19 C 6.871970 5.019782 4.694024 14.276469 3.858967 20 C 6.818036 4.604850 4.901971 13.595994 3.841177 21 C 6.172731 2.211209 1.324749 12.721127 3.514115 22 C 2.318420 6.445451 7.930987 7.766801 4.747063 23 C 7.394959 5.193382 4.984667 14.527698 4.325556 24 C 2.451909 6.937690 8.885447 5.400036 5.564907 25 C 6.594114 1.328082 1.355375 12.335229 4.068724 26 C 3.741918 8.016953 9.879311 4.835701 6.813223 27 C 2.835526 6.955173 9.076410 4.836879 5.707151 28 C 4.878005 8.957180 10.911235 3.515302 7.938751 29 C 4.220042 8.016734 10.187207 3.515248 7.008377 30 C 5.077925 8.964753 11.060772 2.593033 8.032325 31 C 6.468448 10.136830 12.263304 1.169267 9.357742 32 H 3.323992 4.945421 5.915920 10.937147 2.137721 33 H 3.105574 2.719097 4.223676 9.641732 2.160845 34 H 4.057431 3.308742 3.923937 11.186266 2.202550 35 H 2.747450 5.341782 7.080448 9.264133 2.814273 36 H 4.021240 5.496426 6.756730 11.007743 2.759161 37 H 3.181507 6.415525 7.838951 10.012843 3.494550 38 H 3.847978 2.038219 4.127838 9.892212 1.933317 39 H 5.240057 3.565388 4.844742 11.541153 2.714015 40 H 7.613943 5.829051 5.189578 15.122107 4.720512 41 H 7.549314 5.205229 5.530394 13.992149 4.713075 42 H 6.473651 3.238573 2.155454 13.271334 3.898752 43 H 3.361382 7.263359 8.649606 7.726614 5.754170 44 H 7.323867 2.102317 2.147982 12.598417 4.909700 45 H 4.100319 8.285919 9.981147 5.639193 7.052603 46 H 2.457749 6.330653 8.494354 5.656245 4.981374 47 H 5.844285 9.842396 11.730060 3.496190 8.894933 48 H 4.852065 8.280076 10.511851 3.495863 7.379679 11 12 13 14 15 11 C 0.000000 12 C 2.545470 0.000000 13 C 2.524614 2.527803 0.000000 14 C 1.524845 3.896788 3.049401 0.000000 15 C 1.501301 2.897394 3.862231 2.487062 0.000000 16 C 3.176872 3.077170 1.394978 3.828029 4.501661 17 C 3.557823 3.650272 1.396527 3.586966 4.892940 18 C 3.667316 4.459601 5.895516 4.264607 2.218502 19 C 4.456100 4.381233 2.452088 4.847745 5.840472 20 C 4.737494 4.808185 2.440918 4.649672 6.152661 21 C 4.798694 2.532339 3.408587 5.984812 5.406603 22 C 3.907675 4.480490 6.148233 4.791692 2.435565 23 C 5.076214 5.076666 2.796066 5.166384 6.526226 24 C 4.930976 5.634209 7.048061 5.291751 3.579454 25 C 5.597900 3.472169 4.016436 6.504154 6.180107 26 C 6.159358 6.695764 8.315135 6.602464 4.721964 27 C 5.223073 6.019596 7.120354 5.284744 4.129389 28 C 7.354152 7.869494 9.437824 7.662679 5.971881 29 C 6.586582 7.300843 8.399492 6.555998 5.513689 30 C 7.546634 8.143932 9.484220 7.650942 6.311945 31 C 8.918173 9.481279 10.789465 8.947208 7.718522 32 H 1.096164 2.803734 2.642434 2.152250 2.110387 33 H 2.852392 1.093828 3.456386 4.183259 2.640904 34 H 2.732530 1.090789 2.896122 4.204747 3.048685 35 H 2.160783 4.178133 3.504998 1.090894 2.745739 36 H 2.167874 4.229025 2.674235 1.093005 3.441080 37 H 2.163586 4.700741 4.001175 1.092184 2.728892 38 H 3.221680 2.432523 2.693713 3.765632 3.742047 39 H 3.737468 3.895652 2.130818 3.583732 4.905586 40 H 5.174389 5.057032 3.427889 5.637469 6.492273 41 H 5.616904 5.721639 3.426212 5.348894 7.004245 42 H 4.940699 2.866402 3.711824 6.205561 5.546640 43 H 4.943366 5.331078 7.141485 5.843784 3.496284 44 H 6.458081 4.455381 4.810894 7.233706 7.035381 45 H 6.337912 6.775050 8.543876 6.941305 4.843501 46 H 4.575935 5.504981 6.312280 4.479452 3.728947 47 H 8.292189 8.728358 10.404643 8.656305 6.866592 48 H 7.056075 7.802910 8.684094 6.857983 6.149872 16 17 18 19 20 16 C 0.000000 17 C 2.371054 0.000000 18 C 6.654504 6.784419 0.000000 19 C 1.384957 2.785477 8.012708 0.000000 20 C 2.757459 1.391066 8.124150 2.427053 0.000000 21 C 3.399783 4.136378 6.918900 4.114361 4.751646 22 C 6.646200 7.237934 1.376676 8.007042 8.516775 23 C 2.366519 2.386041 8.639569 1.387475 1.386615 24 C 7.939170 7.778005 1.464020 9.285212 9.145959 25 C 4.560277 4.134276 7.414456 5.150528 4.765518 26 C 9.127045 9.112906 2.503665 10.492558 10.482102 27 C 8.186490 7.611927 2.481676 9.474060 8.971552 28 C 10.337605 10.124861 3.772697 11.692627 11.503055 29 C 9.514047 8.791764 3.758743 10.784177 10.139072 30 C 10.520805 9.989749 4.270914 11.834665 11.356262 31 C 11.869812 11.214472 5.694670 13.168308 12.569343 32 H 2.771429 3.854515 4.307847 4.001209 4.827930 33 H 4.134430 4.467599 3.693785 5.458417 5.720152 34 H 2.954530 4.202914 4.716435 4.240634 5.206078 35 H 4.544496 3.776632 4.079620 5.561297 4.933917 36 H 3.358081 2.960126 5.332143 4.140641 3.808488 37 H 4.562190 4.592330 4.283354 5.525455 5.546176 38 H 3.973858 2.857567 4.934496 5.021590 4.169393 39 H 3.352226 1.084801 6.557345 3.870231 2.149139 40 H 2.153689 3.868181 8.678303 1.082758 3.412523 41 H 3.841030 2.165492 8.882560 3.401772 1.083668 42 H 3.307153 4.629606 7.152919 3.953459 5.132012 43 H 7.558604 8.269331 2.221138 8.911299 9.536859 44 H 5.440715 4.662928 8.150119 5.905619 5.177551 45 H 9.215243 9.471139 2.733725 10.589486 10.820346 46 H 7.453162 6.685952 2.672867 8.689475 8.025673 47 H 11.253457 11.139915 4.648337 12.620020 12.519395 48 H 9.881810 8.909451 4.628507 11.093129 10.217026 21 22 23 24 25 21 C 0.000000 22 C 6.823141 0.000000 23 C 4.719455 8.827841 0.000000 24 C 8.021248 2.532585 9.798834 0.000000 25 C 2.087055 7.662707 5.218681 8.240901 0.000000 26 C 8.999106 3.011843 11.083307 1.404304 9.282887 27 C 8.353061 3.777667 9.794594 1.403842 8.259071 28 C 10.120512 4.394551 12.199317 2.426199 10.209647 29 C 9.548716 4.954387 11.036300 2.426236 9.284580 30 C 10.379020 5.211470 12.187105 2.807004 10.218082 31 C 11.651843 6.610857 13.460907 4.230770 11.356143 32 H 4.769489 4.222078 4.860126 5.680425 5.926548 33 H 3.262011 3.774553 6.108017 4.763740 3.893453 34 H 2.650356 4.424653 5.193660 6.026130 4.134669 35 H 6.310823 4.896100 5.693867 4.859972 6.502686 36 H 5.953618 5.809881 4.301647 6.359651 6.445845 37 H 6.867115 4.715108 5.934269 5.292409 7.529431 38 H 3.743386 5.586711 5.066310 5.678466 3.230303 39 H 4.622121 7.201139 3.374049 7.383615 4.198644 40 H 4.578947 8.526215 2.162670 10.012191 5.858415 41 H 5.578232 9.382048 2.144533 9.806277 5.263883 42 H 1.081466 6.862505 4.818591 8.364175 3.148212 43 H 7.534923 1.080750 9.795399 2.938640 8.436814 44 H 3.131500 8.506816 5.761941 8.851240 1.080984 45 H 9.023756 2.704708 11.301131 2.163929 9.516763 46 H 7.816666 4.049341 8.910903 2.147471 7.634045 47 H 10.927160 5.051901 13.178257 3.409835 11.068280 48 H 9.972697 5.899694 11.213669 3.410110 9.514233 26 27 28 29 30 26 C 0.000000 27 C 2.414570 0.000000 28 C 1.383434 2.788932 0.000000 29 C 2.788221 1.384661 2.427171 0.000000 30 C 2.413557 2.413967 1.404675 1.403446 0.000000 31 C 3.714955 3.716092 2.451409 2.451316 1.423767 32 H 6.801119 6.137783 8.068530 7.515851 8.390136 33 H 5.757962 5.204396 6.900132 6.444031 7.206556 34 H 6.982030 6.607453 8.243569 7.928247 8.671698 35 H 6.233078 4.593867 7.160978 5.783372 6.976553 36 H 7.683666 6.283729 8.730232 7.521532 8.667484 37 H 6.513176 5.383517 7.577153 6.626681 7.634568 38 H 6.940667 5.471084 7.840231 6.568609 7.685115 39 H 8.747473 7.042992 9.653370 8.133087 9.387606 40 H 11.162718 10.304320 12.409677 11.640536 12.638011 41 H 11.169562 9.497984 12.116612 10.587913 11.859740 42 H 9.283181 8.838770 10.480209 10.087753 10.856231 43 H 2.895646 4.318054 4.228895 5.310789 5.282420 44 H 9.893883 8.736744 10.722443 9.660224 10.622013 45 H 1.085671 3.404079 2.131256 3.873844 3.391625 46 H 3.393664 1.084509 3.873363 2.146919 3.400478 47 H 2.146563 3.873755 1.084836 3.409449 2.159001 48 H 3.873189 2.147877 3.409497 1.084983 2.157562 31 32 33 34 35 31 C 0.000000 32 H 9.785695 0.000000 33 H 8.532121 3.315691 0.000000 34 H 10.047432 2.567122 1.776890 0.000000 35 H 8.210295 3.060582 4.278564 4.711530 0.000000 36 H 9.937067 2.497951 4.738667 4.516716 1.773410 37 H 8.925749 2.488962 4.910133 4.842974 1.770675 38 H 8.871220 4.030583 2.557334 3.492817 3.459644 39 H 10.545717 4.303446 4.500109 4.654867 3.448742 40 H 13.997131 4.536148 6.139453 4.711105 6.446170 41 H 13.010020 5.802649 6.568937 6.209289 5.484468 42 H 12.173217 4.673782 3.656819 2.544903 6.692609 43 H 6.610349 5.159212 4.581399 5.178407 5.961754 44 H 11.677378 6.868703 4.781577 5.186694 7.116947 45 H 4.580607 6.829100 5.851068 6.901238 6.729962 46 H 4.595339 5.572791 4.814676 6.183824 3.675650 47 H 2.673479 8.946183 7.736303 9.037767 8.200224 48 H 2.673154 8.047652 7.003986 8.522835 5.968645 36 37 38 39 40 36 H 0.000000 37 H 1.771375 0.000000 38 H 3.964047 4.802214 0.000000 39 H 3.104376 4.637917 2.385635 0.000000 40 H 4.957300 6.192146 5.997845 4.952906 0.000000 41 H 4.471873 6.238752 4.722310 2.500672 4.299684 42 H 6.163062 6.979163 4.553248 5.278982 4.180548 43 H 6.857253 5.698730 6.558155 8.252250 9.364727 44 H 7.137425 8.291295 3.752391 4.567112 6.642023 45 H 8.023362 6.795646 7.381801 9.217318 11.173128 46 H 5.413311 4.693837 4.668669 6.064688 9.568753 47 H 9.733794 8.527145 8.830086 10.694639 13.300209 48 H 7.740612 6.984143 6.743556 8.150007 12.003988 41 42 43 44 45 41 H 0.000000 42 H 6.047538 0.000000 43 H 10.421019 7.508664 0.000000 44 H 5.474152 4.164503 9.282851 0.000000 45 H 11.582220 9.194022 2.218011 10.202039 0.000000 46 H 8.502932 8.353781 4.797870 8.086987 4.296863 47 H 13.155771 11.245412 4.673272 11.586660 2.455686 48 H 10.560509 10.589732 6.336041 9.790191 4.958790 46 47 48 46 H 0.000000 47 H 4.958198 0.000000 48 H 2.480496 4.304384 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935461 0.0606220 0.0594510 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4012067443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= 0.000023 -0.000360 0.000020 Rot= 1.000000 -0.000025 -0.000004 -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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1354 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2280 95. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674437 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 0.000044329 -0.000027182 0.000072167 2 9 -0.000004469 0.000015919 0.000012959 3 9 0.000011274 0.000002068 -0.000009096 4 8 -0.000056953 -0.000062909 0.000022616 5 7 0.000010319 -0.000028806 0.000003110 6 7 -0.000015537 0.000011654 -0.000020057 7 7 0.000006663 0.000038139 0.000015621 8 7 -0.000035301 0.000014168 0.000038508 9 7 0.000053194 0.000011716 -0.000007288 10 6 0.000001254 0.000043825 -0.000056205 11 6 0.000002637 -0.000048818 0.000077493 12 6 -0.000018525 -0.000019812 -0.000026623 13 6 0.000039114 -0.000015875 0.000055147 14 6 -0.000002624 0.000023130 0.000007383 15 6 -0.000014142 0.000010687 -0.000103432 16 6 0.000007169 0.000017681 -0.000034964 17 6 -0.000029663 0.000019755 -0.000036737 18 6 0.000047056 -0.000005339 0.000016271 19 6 -0.000006308 -0.000011696 0.000004129 20 6 0.000047531 0.000024941 -0.000010329 21 6 -0.000057705 -0.000008801 -0.000026260 22 6 -0.000038410 -0.000000499 -0.000018605 23 6 -0.000029687 -0.000007682 0.000029268 24 6 -0.000028866 -0.000005526 0.000001318 25 6 0.000029887 -0.000034173 -0.000003545 26 6 -0.000012806 -0.000001564 0.000037950 27 6 0.000009043 -0.000011387 0.000019858 28 6 0.000053002 0.000004341 0.000008628 29 6 -0.000003837 0.000009030 -0.000057860 30 6 0.000011041 -0.000000285 0.000024945 31 6 -0.000082925 -0.000010908 0.000011330 32 1 0.000037531 0.000017459 -0.000038033 33 1 0.000000578 0.000006064 -0.000000089 34 1 -0.000005523 -0.000011123 -0.000003557 35 1 0.000004906 -0.000002638 -0.000015752 36 1 0.000001329 0.000002930 -0.000006595 37 1 -0.000001986 0.000002016 -0.000001302 38 1 0.000035511 0.000022999 0.000022017 39 1 -0.000010560 -0.000000676 -0.000007294 40 1 0.000000006 -0.000001163 -0.000003514 41 1 -0.000002100 0.000003947 -0.000003553 42 1 0.000020573 0.000025349 0.000009508 43 1 -0.000010773 -0.000014419 0.000000578 44 1 0.000002877 -0.000008806 0.000010419 45 1 0.000003957 0.000009557 -0.000017904 46 1 0.000003783 0.000003729 -0.000005553 47 1 -0.000013744 -0.000003660 -0.000000343 48 1 -0.000002119 0.000002641 0.000013267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103432 RMS 0.000026715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065422 RMS 0.000015661 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= -6.13D-07 DEPred=-5.89D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.55D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00161 0.00361 0.00455 0.00695 0.00795 Eigenvalues --- 0.00969 0.01065 0.01289 0.01508 0.01645 Eigenvalues --- 0.01727 0.01760 0.01786 0.01801 0.01975 Eigenvalues --- 0.02035 0.02044 0.02118 0.02125 0.02138 Eigenvalues --- 0.02162 0.02171 0.02172 0.02190 0.02208 Eigenvalues --- 0.02213 0.02233 0.02238 0.02257 0.02262 Eigenvalues --- 0.02272 0.02343 0.02456 0.02485 0.02595 Eigenvalues --- 0.02688 0.03009 0.03901 0.04894 0.05034 Eigenvalues --- 0.05415 0.05641 0.05687 0.05774 0.05977 Eigenvalues --- 0.06485 0.07449 0.07872 0.09282 0.12881 Eigenvalues --- 0.14893 0.15975 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16018 0.16020 0.16106 0.16190 0.16945 Eigenvalues --- 0.17601 0.19014 0.20979 0.21941 0.22263 Eigenvalues --- 0.22508 0.22850 0.23212 0.23642 0.24002 Eigenvalues --- 0.24190 0.24588 0.24866 0.24978 0.24999 Eigenvalues --- 0.25025 0.25288 0.25389 0.26004 0.26823 Eigenvalues --- 0.27482 0.28398 0.28718 0.29537 0.29883 Eigenvalues --- 0.30845 0.32439 0.33178 0.33775 0.34347 Eigenvalues --- 0.34523 0.34579 0.34596 0.34842 0.35248 Eigenvalues --- 0.35337 0.35378 0.35406 0.35500 0.35576 Eigenvalues --- 0.35667 0.35822 0.35899 0.36026 0.36330 Eigenvalues --- 0.37262 0.39843 0.41426 0.41908 0.42222 Eigenvalues --- 0.42992 0.43346 0.44569 0.45211 0.46105 Eigenvalues --- 0.46720 0.46946 0.47066 0.47150 0.47543 Eigenvalues --- 0.47674 0.48111 0.48926 0.50813 0.51775 Eigenvalues --- 0.52151 0.52992 0.54447 0.55733 0.59011 Eigenvalues --- 0.60920 0.64212 1.22437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.26532478D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50467 0.30268 -0.45051 -0.68240 0.14916 RFO-DIIS coefs: 0.11334 0.04073 0.03262 -0.02321 0.01291 Iteration 1 RMS(Cart)= 0.00310375 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 0.00007 0.00027 -0.00005 0.00022 3.31915 R2 3.23344 -0.00004 0.00007 -0.00014 -0.00007 3.23337 R3 2.56559 0.00001 0.00015 -0.00008 0.00007 2.56566 R4 2.53891 -0.00001 -0.00027 0.00016 -0.00011 2.53879 R5 2.66747 -0.00006 -0.00012 0.00004 -0.00009 2.66738 R6 1.84052 0.00001 -0.00002 0.00002 -0.00000 1.84051 R7 2.57178 -0.00001 -0.00004 0.00002 -0.00002 2.57176 R8 2.73727 0.00001 -0.00020 0.00013 -0.00007 2.73721 R9 2.54364 0.00004 0.00029 -0.00012 0.00017 2.54381 R10 2.45812 0.00001 -0.00009 0.00008 -0.00000 2.45811 R11 2.60335 0.00004 0.00005 0.00001 0.00006 2.60341 R12 2.50971 -0.00002 0.00006 -0.00006 0.00000 2.50971 R13 2.50341 -0.00001 -0.00017 0.00011 -0.00005 2.50336 R14 2.56129 0.00002 -0.00001 0.00004 0.00003 2.56132 R15 2.20959 0.00005 0.00002 0.00002 0.00004 2.20963 R16 2.94482 0.00004 0.00036 -0.00016 0.00019 2.94501 R17 2.92154 -0.00002 0.00013 -0.00011 0.00002 2.92156 R18 2.89044 -0.00003 0.00031 -0.00037 -0.00007 2.89037 R19 2.88154 -0.00001 0.00006 -0.00008 -0.00002 2.88152 R20 2.83705 -0.00001 0.00004 -0.00004 0.00001 2.83705 R21 2.07145 -0.00005 -0.00006 -0.00002 -0.00009 2.07136 R22 2.06703 0.00000 -0.00002 0.00002 -0.00000 2.06703 R23 2.06129 0.00000 -0.00006 0.00002 -0.00003 2.06126 R24 2.63613 -0.00001 -0.00001 -0.00005 -0.00006 2.63607 R25 2.63905 0.00004 0.00022 -0.00009 0.00012 2.63918 R26 2.06149 0.00001 0.00006 -0.00002 0.00004 2.06153 R27 2.06548 -0.00000 -0.00009 0.00005 -0.00004 2.06544 R28 2.06393 -0.00000 -0.00005 0.00003 -0.00002 2.06391 R29 2.61719 0.00000 -0.00013 0.00008 -0.00005 2.61714 R30 2.62873 -0.00003 -0.00009 0.00002 -0.00007 2.62866 R31 2.04998 -0.00000 -0.00003 0.00002 -0.00000 2.04997 R32 2.60154 -0.00000 -0.00005 0.00003 -0.00002 2.60152 R33 2.76660 -0.00001 0.00009 -0.00009 0.00001 2.76660 R34 2.62195 -0.00001 0.00012 -0.00007 0.00005 2.62200 R35 2.04612 -0.00000 0.00003 -0.00002 0.00001 2.04612 R36 2.62032 0.00003 0.00008 0.00001 0.00008 2.62041 R37 2.04784 0.00000 0.00005 -0.00003 0.00002 2.04786 R38 2.04367 -0.00002 -0.00005 0.00000 -0.00005 2.04363 R39 2.04232 -0.00001 0.00001 -0.00002 -0.00001 2.04231 R40 2.65375 0.00002 0.00005 0.00001 0.00006 2.65381 R41 2.65288 0.00000 0.00024 -0.00016 0.00008 2.65296 R42 2.04276 -0.00001 -0.00004 0.00001 -0.00003 2.04274 R43 2.61431 0.00002 -0.00009 0.00009 0.00000 2.61431 R44 2.05162 -0.00002 -0.00004 -0.00002 -0.00006 2.05156 R45 2.61663 0.00000 -0.00014 0.00010 -0.00004 2.61659 R46 2.04942 0.00000 -0.00007 0.00005 -0.00002 2.04940 R47 2.65445 0.00001 0.00013 -0.00007 0.00005 2.65450 R48 2.05004 -0.00001 0.00002 -0.00004 -0.00002 2.05002 R49 2.65213 0.00002 0.00006 -0.00001 0.00005 2.65218 R50 2.05032 -0.00001 0.00005 -0.00006 -0.00001 2.05031 R51 2.69053 -0.00003 -0.00013 0.00004 -0.00010 2.69043 A1 1.55743 -0.00001 -0.00003 -0.00000 -0.00004 1.55739 A2 1.86473 0.00001 0.00002 0.00006 0.00008 1.86480 A3 2.09105 -0.00001 -0.00011 -0.00000 -0.00012 2.09094 A4 1.91187 -0.00001 -0.00001 -0.00003 -0.00004 1.91183 A5 2.26766 0.00002 0.00002 0.00005 0.00007 2.26773 A6 1.95154 -0.00001 0.00009 -0.00009 -0.00000 1.95154 A7 1.77979 -0.00000 -0.00009 0.00008 -0.00001 1.77979 A8 1.78513 -0.00003 -0.00003 -0.00001 -0.00004 1.78509 A9 1.86451 -0.00004 -0.00017 0.00010 -0.00006 1.86445 A10 1.89833 0.00003 -0.00040 0.00040 -0.00000 1.89833 A11 1.93342 0.00001 0.00017 -0.00016 0.00001 1.93343 A12 1.92271 0.00002 -0.00007 0.00007 -0.00000 1.92270 A13 1.91435 0.00004 -0.00006 0.00005 -0.00001 1.91435 A14 1.92945 -0.00006 0.00050 -0.00044 0.00006 1.92951 A15 1.93776 -0.00002 0.00017 -0.00015 0.00002 1.93778 A16 1.95737 0.00001 -0.00007 0.00006 -0.00001 1.95736 A17 1.84950 0.00001 -0.00024 0.00016 -0.00008 1.84942 A18 1.92929 0.00000 -0.00026 0.00015 -0.00012 1.92917 A19 1.90782 0.00000 0.00032 -0.00019 0.00013 1.90795 A20 1.87895 -0.00000 0.00010 -0.00003 0.00007 1.87902 A21 1.93289 -0.00000 -0.00004 -0.00004 -0.00009 1.93280 A22 1.90047 0.00000 -0.00020 0.00014 -0.00006 1.90041 A23 1.87582 0.00000 0.00033 -0.00020 0.00013 1.87595 A24 1.89663 0.00001 -0.00055 0.00031 -0.00025 1.89639 A25 1.95726 -0.00001 0.00054 -0.00028 0.00026 1.95752 A26 1.89982 0.00000 -0.00009 0.00009 0.00000 1.89983 A27 2.14103 -0.00001 0.00015 -0.00017 -0.00002 2.14101 A28 2.11250 0.00002 -0.00004 0.00007 0.00003 2.11253 A29 2.02963 -0.00001 -0.00011 0.00010 -0.00001 2.02961 A30 1.92496 0.00002 -0.00012 0.00015 0.00003 1.92499 A31 1.93260 0.00000 0.00008 -0.00003 0.00004 1.93264 A32 1.92750 -0.00001 -0.00007 -0.00002 -0.00009 1.92742 A33 1.89527 -0.00001 0.00010 -0.00007 0.00004 1.89531 A34 1.89203 -0.00000 -0.00002 -0.00001 -0.00003 1.89200 A35 1.89045 0.00000 0.00002 -0.00002 0.00000 1.89045 A36 1.98680 -0.00001 -0.00008 0.00005 -0.00003 1.98677 A37 2.11201 -0.00003 0.00025 -0.00020 0.00005 2.11205 A38 2.18437 0.00004 -0.00017 0.00016 -0.00002 2.18435 A39 2.07745 -0.00000 0.00001 -0.00007 -0.00006 2.07739 A40 2.04521 -0.00001 -0.00011 0.00011 -0.00001 2.04520 A41 2.16045 0.00002 0.00010 -0.00003 0.00007 2.16053 A42 2.13350 -0.00001 0.00002 -0.00006 -0.00004 2.13346 A43 2.05607 0.00002 -0.00019 0.00018 -0.00001 2.05606 A44 2.09360 -0.00001 0.00017 -0.00012 0.00005 2.09365 A45 2.00101 -0.00000 -0.00002 0.00001 -0.00001 2.00100 A46 2.08120 0.00001 0.00017 -0.00009 0.00008 2.08128 A47 2.20097 -0.00001 -0.00015 0.00008 -0.00007 2.20090 A48 2.04567 -0.00001 0.00003 -0.00006 -0.00003 2.04564 A49 2.11311 0.00000 0.00007 -0.00002 0.00005 2.11316 A50 2.12440 0.00000 -0.00010 0.00008 -0.00002 2.12438 A51 2.06664 0.00001 0.00005 -0.00001 0.00004 2.06668 A52 2.12239 -0.00000 0.00006 -0.00005 0.00001 2.12241 A53 2.09415 -0.00001 -0.00011 0.00006 -0.00005 2.09409 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-0.00015 -3.13234 D61 1.05270 0.00000 -0.00033 0.00009 -0.00025 1.05245 D62 -1.04122 0.00000 -0.00037 0.00015 -0.00022 -1.04144 D63 1.77886 0.00002 -0.00091 0.00051 -0.00039 1.77846 D64 -1.35714 0.00002 -0.00114 0.00061 -0.00053 -1.35767 D65 -2.33166 0.00000 -0.00094 0.00047 -0.00047 -2.33213 D66 0.81552 -0.00000 -0.00117 0.00057 -0.00060 0.81492 D67 -0.24896 0.00000 -0.00064 0.00031 -0.00033 -0.24929 D68 2.89823 0.00000 -0.00088 0.00041 -0.00047 2.89776 D69 0.00074 0.00001 0.00072 -0.00044 0.00028 0.00101 D70 3.12923 -0.00000 0.00059 -0.00029 0.00030 3.12953 D71 -3.13227 0.00002 0.00009 0.00009 0.00019 -3.13209 D72 -0.00378 0.00001 -0.00003 0.00024 0.00021 -0.00357 D73 -3.13215 0.00000 -0.00069 0.00047 -0.00022 -3.13237 D74 0.01573 0.00001 -0.00069 0.00043 -0.00026 0.01547 D75 0.00101 -0.00001 -0.00008 -0.00005 -0.00013 0.00088 D76 -3.13430 -0.00000 -0.00008 -0.00009 -0.00016 -3.13446 D77 3.13281 -0.00001 0.00001 -0.00010 -0.00009 3.13273 D78 -0.00666 -0.00001 -0.00000 -0.00002 -0.00002 -0.00669 D79 0.00409 -0.00001 0.00014 -0.00024 -0.00011 0.00399 D80 -3.13538 -0.00000 0.00012 -0.00017 -0.00005 -3.13543 D81 0.00120 0.00000 0.00007 -0.00011 -0.00004 0.00116 D82 -3.14057 0.00000 0.00014 -0.00005 0.00010 -3.14048 D83 3.13638 -0.00000 0.00007 -0.00008 -0.00001 3.13638 D84 -0.00540 -0.00000 0.00014 -0.00001 0.00013 -0.00527 D85 0.00477 0.00001 0.00000 0.00005 0.00005 0.00482 D86 3.13705 -0.00000 -0.00077 0.00002 -0.00075 3.13630 D87 -3.13427 0.00000 0.00005 0.00008 0.00013 -3.13414 D88 -0.00200 -0.00001 -0.00072 0.00005 -0.00067 -0.00267 D89 -3.11618 -0.00002 -0.00460 -0.00047 -0.00506 -3.12125 D90 0.02504 -0.00002 -0.00457 -0.00047 -0.00504 0.02000 D91 0.02275 -0.00002 -0.00465 -0.00049 -0.00514 0.01761 D92 -3.11921 -0.00002 -0.00462 -0.00050 -0.00512 -3.12433 D93 3.14110 -0.00000 -0.00010 0.00003 -0.00007 3.14103 D94 -0.00163 -0.00000 -0.00014 0.00006 -0.00008 -0.00171 D95 -0.00262 -0.00000 -0.00009 -0.00004 -0.00013 -0.00275 D96 3.13783 -0.00001 -0.00012 -0.00002 -0.00014 3.13769 D97 3.13955 0.00000 0.00000 0.00014 0.00014 3.13969 D98 -0.00089 0.00000 0.00004 0.00011 0.00015 -0.00074 D99 -0.00186 0.00000 -0.00007 0.00007 0.00000 -0.00185 D100 3.14088 0.00000 -0.00003 0.00005 0.00002 3.14090 D101 3.14138 -0.00000 -0.00023 -0.00002 -0.00025 3.14113 D102 0.00200 -0.00000 -0.00067 -0.00005 -0.00072 0.00128 D103 0.00015 -0.00000 -0.00026 -0.00001 -0.00027 -0.00012 D104 -3.13923 -0.00001 -0.00070 -0.00004 -0.00074 -3.13997 D105 -3.14091 0.00000 0.00021 0.00001 0.00021 -3.14070 D106 0.00141 0.00000 0.00015 0.00000 0.00015 0.00156 D107 0.00032 0.00000 0.00024 0.00000 0.00024 0.00056 D108 -3.14054 0.00000 0.00018 -0.00000 0.00017 -3.14037 D109 -0.00055 0.00000 0.00011 0.00001 0.00012 -0.00043 D110 -3.14086 -0.00000 -0.00008 -0.00001 -0.00009 -3.14096 D111 3.13885 0.00000 0.00054 0.00004 0.00058 3.13944 D112 -0.00146 0.00000 0.00035 0.00002 0.00038 -0.00109 D113 -0.00039 -0.00000 -0.00006 0.00001 -0.00005 -0.00044 D114 3.14139 -0.00000 -0.00010 0.00002 -0.00009 3.14131 D115 3.14047 0.00000 0.00000 0.00001 0.00002 3.14048 D116 -0.00094 0.00000 -0.00004 0.00002 -0.00002 -0.00096 D117 0.00048 0.00000 0.00007 -0.00000 0.00007 0.00055 D118 -3.14056 -0.00000 -0.00001 -0.00001 -0.00002 -3.14058 D119 3.14080 0.00000 0.00026 0.00002 0.00028 3.14109 D120 -0.00024 0.00000 0.00018 0.00001 0.00019 -0.00005 D121 -0.00001 -0.00000 -0.00010 -0.00001 -0.00011 -0.00012 D122 3.14103 -0.00000 -0.00001 0.00000 -0.00001 3.14102 D123 3.14139 -0.00000 -0.00006 -0.00002 -0.00007 3.14132 D124 -0.00075 0.00000 0.00003 -0.00001 0.00002 -0.00073 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.020766 0.000006 NO RMS Displacement 0.003104 0.000004 NO Predicted change in Energy=-3.543300D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757272 -1.450713 2.594158 2 9 0 -3.561013 -1.030834 1.725110 3 9 0 -6.947954 -0.999913 -1.515331 4 8 0 -0.808263 0.392866 -1.200439 5 7 0 -2.252762 1.998946 0.860357 6 7 0 1.599716 -1.024967 0.199897 7 7 0 -2.032031 2.788535 -0.225883 8 7 0 -3.935041 3.411750 0.842630 9 7 0 8.789734 0.593033 -1.734981 10 6 0 -1.522890 -0.146244 -0.109087 11 6 0 -0.842640 -1.501542 0.250275 12 6 0 -1.422990 0.832816 1.083241 13 6 0 -2.985825 -0.387664 -0.484534 14 6 0 -0.756585 -2.411165 -0.970504 15 6 0 0.515581 -1.308924 0.860233 16 6 0 -3.939167 -0.817259 0.438758 17 6 0 -3.439324 -0.174563 -1.788143 18 6 0 2.688134 -0.894733 1.034375 19 6 0 -5.271834 -1.029763 0.127509 20 6 0 -4.766075 -0.375815 -2.154454 21 6 0 -3.393894 2.376088 1.466690 22 6 0 2.414391 -1.088602 2.369548 23 6 0 -5.661097 -0.801223 -1.184513 24 6 0 3.996412 -0.576816 0.459309 25 6 0 -3.069957 3.615859 -0.180627 26 6 0 5.142685 -0.456781 1.261685 27 6 0 4.122531 -0.385248 -0.925714 28 6 0 6.373232 -0.156447 0.705406 29 6 0 5.348905 -0.084787 -1.494002 30 6 0 6.487493 0.032451 -0.681840 31 6 0 7.751609 0.340496 -1.259845 32 1 0 -1.483491 -1.969319 1.006561 33 1 0 -0.382285 1.153315 1.186546 34 1 0 -1.745449 0.375244 2.019420 35 1 0 -0.114039 -1.964537 -1.730603 36 1 0 -1.747231 -2.573130 -1.402938 37 1 0 -0.339922 -3.382110 -0.693918 38 1 0 -1.064945 1.329756 -1.270749 39 1 0 -2.716879 0.153405 -2.527940 40 1 0 -5.976250 -1.358499 0.881236 41 1 0 -5.106673 -0.208247 -3.169479 42 1 0 -3.774058 1.877143 2.347622 43 1 0 3.087555 -1.046857 3.214008 44 1 0 -3.194289 4.398886 -0.915410 45 1 0 5.074403 -0.601276 2.335496 46 1 0 3.238715 -0.476218 -1.547589 47 1 0 7.252223 -0.066723 1.334827 48 1 0 5.435857 0.061149 -2.565598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424831 0.000000 3 F 8.744234 4.687513 0.000000 4 O 4.499849 4.261853 6.303554 0.000000 5 N 4.895561 3.411582 6.056556 2.985456 0.000000 6 N 2.573607 5.381398 8.718102 3.125629 4.941846 7 N 5.805520 4.553212 6.338872 2.861223 1.360915 8 N 6.980631 4.544802 5.839554 4.802555 2.196906 9 N 9.350871 12.928656 15.819625 9.614955 11.430183 10 C 3.769391 2.881098 5.669002 1.411517 2.464624 11 C 2.838325 3.128300 6.375254 2.386321 3.822834 12 C 3.500131 2.907978 6.374692 2.405543 1.448467 13 C 4.961773 2.372138 4.139547 2.421471 2.835846 14 C 3.990118 4.127526 6.373502 2.813917 5.003966 15 C 1.756421 4.176598 7.838568 2.982452 4.313436 16 C 5.206107 1.357688 3.592301 3.735495 3.309489 17 C 6.200366 3.618143 3.614708 2.754968 3.625827 18 C 2.543671 6.288679 9.968262 4.344778 5.728535 19 C 6.527762 2.340777 2.347167 4.869372 4.338772 20 C 7.362886 4.114881 2.357663 4.143101 4.587517 21 C 5.757410 3.420794 5.737697 4.210966 1.346127 22 C 1.711028 6.010333 10.136748 5.032400 5.795941 23 C 7.476340 3.595689 1.343472 4.997609 4.862015 24 C 3.976594 7.676136 11.129122 5.174934 6.771082 25 C 6.929449 5.046259 6.174597 4.067304 2.089465 26 C 4.689907 8.734911 12.417341 6.495978 7.802839 27 C 4.984945 8.153558 11.103202 4.999367 7.036959 28 C 6.064776 10.024649 13.531338 7.450360 8.892553 29 C 6.297769 9.520732 12.330882 6.182641 8.226195 30 C 6.765159 10.387323 13.500805 7.323039 9.090519 31 C 8.184284 11.779895 14.762761 8.560238 10.360171 32 H 2.794716 2.390223 6.095904 3.302529 4.044785 33 H 3.171896 3.894210 7.419200 2.541148 2.078503 34 H 3.150881 2.315156 6.438290 3.353523 2.058447 35 H 4.441481 4.969446 6.905015 2.514035 5.195807 36 H 4.848622 3.931052 5.434626 3.117659 5.126592 37 H 3.968069 4.664292 7.072176 3.837492 5.918656 38 H 5.097940 4.558281 6.332217 0.973957 2.529889 39 H 6.393653 4.494822 4.500835 2.337181 3.886127 40 H 6.948591 2.579313 2.610810 5.840268 5.013705 41 H 8.315593 5.198338 2.598703 4.766003 5.408890 42 H 5.627465 2.981483 5.768316 4.856723 2.130994 43 H 2.444899 6.813262 11.094156 6.061150 6.582976 44 H 7.883508 6.048859 6.602797 4.671463 3.130420 45 H 4.407501 8.667612 12.630314 6.935193 7.913566 46 H 4.925573 7.566669 10.200173 4.153776 6.486984 47 H 6.759122 10.863145 14.513417 8.462283 9.738421 48 H 7.127269 10.027278 12.473480 6.400214 8.637539 6 7 8 9 10 6 N 0.000000 7 N 5.283339 0.000000 8 N 7.122577 2.269706 0.000000 9 N 7.619582 11.144874 13.285675 0.000000 10 C 3.258573 2.980904 4.402677 10.466149 0.000000 11 C 2.488928 4.477291 5.835604 10.055402 1.558433 12 C 3.656283 2.430961 3.608213 10.597150 1.546022 13 C 4.679935 3.326389 4.134964 11.882306 1.529517 14 C 2.973809 5.405377 6.877237 10.037023 2.541482 15 C 1.300778 4.945619 6.487921 8.877736 2.539049 16 C 5.547920 4.132875 4.248252 12.989957 2.566863 17 C 5.483376 3.633329 4.475304 12.253240 2.548087 18 C 1.377667 6.118388 7.902469 6.863840 4.427241 19 C 6.871933 5.020020 4.693128 14.276905 3.858907 20 C 6.818186 4.605159 4.900896 13.596859 3.841156 21 C 6.173174 2.211241 1.324722 12.722844 3.513671 22 C 2.318433 6.445085 7.930949 7.766599 4.746984 23 C 7.395003 5.193790 4.983746 14.528368 4.325540 24 C 2.451996 6.938097 8.886143 5.399944 5.565174 25 C 6.594537 1.328083 1.355391 12.337170 4.068409 26 C 3.742039 8.013831 9.876551 4.835606 6.812147 27 C 2.835637 6.959978 9.081229 4.836810 5.709184 28 C 4.878147 8.954813 10.909233 3.515209 7.938026 29 C 4.220148 8.021366 10.192020 3.515226 7.010231 30 C 5.077988 8.965835 11.062229 2.593004 8.032822 31 C 6.468471 10.138125 12.265023 1.169288 9.358285 32 H 3.323955 4.945401 5.915479 10.937132 2.137715 33 H 3.105916 2.718558 4.223847 9.642363 2.160670 34 H 4.057263 3.308699 3.924223 11.186288 2.202731 35 H 2.747104 5.341776 7.079976 9.263820 2.814315 36 H 4.020939 5.496728 6.756321 11.007383 2.759376 37 H 3.180758 6.415539 7.838520 10.011803 3.494606 38 H 3.848109 2.038391 4.127775 9.893077 1.933326 39 H 5.240482 3.565444 4.843705 11.542279 2.714083 40 H 7.613851 5.829276 5.188767 15.122412 4.720457 41 H 7.549529 5.205658 5.529387 13.993211 4.713103 42 H 6.473980 3.238552 2.155444 13.272734 3.898368 43 H 3.361400 7.263143 8.649825 7.726356 5.754152 44 H 7.324246 2.102266 2.147988 12.600517 4.909372 45 H 4.100456 8.279667 9.975125 5.639047 7.050341 46 H 2.457876 6.339265 8.502484 5.656167 4.985084 47 H 5.844410 9.837972 11.725908 3.496132 8.893471 48 H 4.852174 8.287476 10.519329 3.495900 7.382522 11 12 13 14 15 11 C 0.000000 12 C 2.545558 0.000000 13 C 2.524661 2.527834 0.000000 14 C 1.524835 3.896842 3.049629 0.000000 15 C 1.501304 2.897385 3.862249 2.486954 0.000000 16 C 3.176830 3.077215 1.394948 3.828235 4.501572 17 C 3.557919 3.650378 1.396592 3.587201 4.893050 18 C 3.667341 4.459614 5.895593 4.264410 2.218528 19 C 4.455941 4.381350 2.452085 4.847822 5.840290 20 C 4.737439 4.808293 2.440914 4.649774 6.152635 21 C 4.798393 2.532427 3.407657 5.984405 5.406579 22 C 3.907696 4.480170 6.148125 4.791682 2.435581 23 C 5.076081 5.076844 2.796083 5.166426 6.526109 24 C 4.931047 5.634382 7.048280 5.291519 3.579512 25 C 5.597715 3.472059 4.015923 6.503893 6.180046 26 C 6.159430 6.693503 8.314249 6.603307 4.722012 27 C 5.223215 6.022656 7.122035 5.283192 4.129512 28 C 7.354266 7.867813 9.437234 7.663336 5.971955 29 C 6.586723 7.303611 8.401100 6.554624 5.513797 30 C 7.546709 8.144436 9.484682 7.650572 6.311974 31 C 8.918221 9.481861 10.789987 8.946771 7.718511 32 H 1.096119 2.803838 2.642349 2.152302 2.110408 33 H 2.852506 1.093827 3.456233 4.183119 2.641073 34 H 2.732630 1.090772 2.896610 4.204946 3.048343 35 H 2.160810 4.178069 3.505192 1.090914 2.745666 36 H 2.167879 4.229266 2.674666 1.092983 3.441000 37 H 2.163506 4.700737 4.001418 1.092173 2.728620 38 H 3.221674 2.432368 2.693965 3.765598 3.741895 39 H 3.737659 3.895687 2.130867 3.584045 4.905804 40 H 5.174217 5.057158 3.427898 5.637548 6.492054 41 H 5.616877 5.721797 3.426239 5.348982 7.004271 42 H 4.940404 2.866496 3.711034 6.205215 5.546563 43 H 4.943368 5.330887 7.141407 5.843705 3.496282 44 H 6.457873 4.455217 4.810424 7.233411 7.035278 45 H 6.337982 6.770588 8.541983 6.943036 4.843555 46 H 4.576140 5.510565 6.315286 4.476547 3.729138 47 H 8.292271 8.725353 10.403399 8.657480 6.866633 48 H 7.056250 7.807258 8.686599 6.855874 6.150003 16 17 18 19 20 16 C 0.000000 17 C 2.371073 0.000000 18 C 6.654463 6.784614 0.000000 19 C 1.384932 2.785531 8.012598 0.000000 20 C 2.757427 1.391026 8.124231 2.427096 0.000000 21 C 3.398740 4.135435 6.919265 4.113379 4.750635 22 C 6.645997 7.237945 1.376666 8.006763 8.516675 23 C 2.366498 2.386074 8.639552 1.387501 1.386659 24 C 7.939247 7.778368 1.464023 9.285237 9.146219 25 C 4.559792 4.133745 7.414667 5.150244 4.765110 26 C 9.126181 9.112188 2.503656 10.491752 10.481416 27 C 8.187758 7.613791 2.481737 9.475166 8.973138 28 C 10.336989 10.124444 3.772696 11.692058 11.502655 29 C 9.515269 8.793608 3.758777 10.785285 10.140696 30 C 10.521074 9.990418 4.270854 11.834911 11.356851 31 C 11.870125 11.215228 5.694560 13.168615 12.570037 32 H 2.771279 3.854452 4.307896 4.000880 4.827694 33 H 4.134459 4.467384 3.693932 5.458487 5.719976 34 H 2.955157 4.203455 4.715911 4.241316 5.206678 35 H 4.544665 3.776881 4.079431 5.561405 4.934078 36 H 3.358498 2.960520 5.331977 4.140902 3.808725 37 H 4.562453 4.592600 4.282891 5.525580 5.546333 38 H 3.974071 2.858032 4.934324 5.021989 4.169924 39 H 3.352234 1.084799 6.557655 3.870283 2.149132 40 H 2.153703 3.868240 8.678138 1.082762 3.412567 41 H 3.841008 2.165474 8.882717 3.401808 1.083680 42 H 3.306180 4.628834 7.153170 3.952510 5.131141 43 H 7.558409 8.269375 2.221144 8.911013 9.536781 44 H 5.440292 4.662419 8.150274 5.905430 5.177211 45 H 9.213506 9.469425 2.733736 10.587890 10.818756 46 H 7.455459 6.689175 2.672982 8.691479 8.028389 47 H 11.252264 11.138839 4.648310 12.618917 12.518390 48 H 9.883766 8.912286 4.628553 11.094934 10.219559 21 22 23 24 25 21 C 0.000000 22 C 6.823152 0.000000 23 C 4.718516 8.827653 0.000000 24 C 8.021912 2.532534 9.798979 0.000000 25 C 2.087012 7.662469 5.218468 8.241457 0.000000 26 C 8.996686 3.011668 11.082609 1.404336 9.279771 27 C 8.357345 3.777724 9.795887 1.403885 8.264134 28 C 10.118796 4.394394 12.198877 2.426221 10.207310 29 C 9.552912 4.954395 11.037627 2.426264 9.289617 30 C 10.380300 5.211323 12.187532 2.806941 10.219437 31 C 11.653319 6.610651 13.461422 4.230657 11.357773 32 H 4.769059 4.222190 4.859799 5.680483 5.926256 33 H 3.262429 3.774531 6.108027 4.763949 3.893182 34 H 2.650709 4.423766 5.194378 6.025722 4.134745 35 H 6.310401 4.896067 5.693976 4.859763 6.502362 36 H 5.953236 5.809869 4.301826 6.359455 6.445714 37 H 6.866718 4.715002 5.934354 5.291823 7.529152 38 H 3.743313 5.586233 5.066866 5.678507 3.230280 39 H 4.621227 7.201243 3.374097 7.384115 4.197992 40 H 4.578041 8.525888 2.162683 10.012144 5.858185 41 H 5.577317 9.382018 2.144551 9.806635 5.263576 42 H 1.081440 6.862436 4.817732 8.364678 3.148164 43 H 7.535174 1.080743 9.795215 2.938593 8.436790 44 H 3.131446 8.506513 5.761831 8.851759 1.080970 45 H 9.018401 2.704497 11.299619 2.163964 9.510295 46 H 7.823876 4.049505 8.913143 2.147525 7.642842 47 H 10.923576 5.051683 13.177268 3.409844 11.063698 48 H 9.979118 5.899734 11.215769 3.410142 9.522234 26 27 28 29 30 26 C 0.000000 27 C 2.414652 0.000000 28 C 1.383435 2.789006 0.000000 29 C 2.788318 1.384638 2.427298 0.000000 30 C 2.413535 2.413917 1.404703 1.403473 0.000000 31 C 3.714868 3.715986 2.451343 2.451261 1.423716 32 H 6.801402 6.137626 8.068786 7.515711 8.390136 33 H 5.755289 5.207896 6.898115 6.447075 7.207015 34 H 6.979457 6.609490 8.241500 7.930045 8.671543 35 H 6.233800 4.592443 7.161566 5.782145 6.976253 36 H 7.684406 6.282410 8.730830 7.520325 8.667164 37 H 6.514669 5.380371 7.578222 6.623838 7.633674 38 H 6.938271 5.474504 7.838397 6.571776 7.685645 39 H 8.746790 7.045197 9.653013 8.135271 9.388460 40 H 11.161924 10.305225 12.409091 11.641444 12.638150 41 H 11.168989 9.499685 12.116337 10.589692 11.860479 42 H 9.280882 8.842469 10.478543 10.091368 10.857254 43 H 2.895395 4.318125 4.228663 5.310804 5.282246 44 H 9.890520 8.742077 10.719868 9.665622 10.623428 45 H 1.085638 3.404147 2.131202 3.873908 3.391571 46 H 3.393744 1.084498 3.873427 2.146856 3.400415 47 H 2.146543 3.873819 1.084825 3.409577 2.159072 48 H 3.873281 2.147864 3.409617 1.084978 2.157616 31 32 33 34 35 31 C 0.000000 32 H 9.785648 0.000000 33 H 8.532627 3.316006 0.000000 34 H 10.047333 2.567388 1.776877 0.000000 35 H 8.209946 3.060635 4.278167 4.711555 0.000000 36 H 9.936682 2.497966 4.738660 4.517239 1.773433 37 H 8.924737 2.489047 4.909991 4.843079 1.770664 38 H 8.871886 4.030536 2.556454 3.492763 3.459488 39 H 10.546672 4.303475 4.499728 4.655252 3.449087 40 H 13.997318 4.535823 6.139614 4.711794 6.446278 41 H 13.010889 5.802425 6.568763 6.209909 5.484643 42 H 12.174403 4.673373 3.657342 2.545324 6.692247 43 H 6.610106 5.159285 4.581610 5.177580 5.961672 44 H 11.679120 6.868395 4.781142 5.186720 7.116575 45 H 4.580485 6.829611 5.845863 6.896656 6.731387 46 H 4.595218 5.572456 4.821049 6.187927 3.672813 47 H 2.673487 8.946526 7.732800 9.034495 8.201243 48 H 2.673150 8.047392 7.008723 8.525973 5.966739 36 37 38 39 40 36 H 0.000000 37 H 1.771349 0.000000 38 H 3.964279 4.802091 0.000000 39 H 3.104808 4.638257 2.386046 0.000000 40 H 4.957557 6.192277 5.998223 4.952962 0.000000 41 H 4.472045 6.238888 4.722943 2.500696 4.299714 42 H 6.162764 6.978825 4.553190 5.278258 4.179631 43 H 6.857176 5.698499 6.557789 8.252397 9.364374 44 H 7.137273 8.290981 3.752324 4.566430 6.641892 45 H 8.024885 6.798918 7.377362 9.215564 11.171623 46 H 5.410880 4.688241 4.675433 6.068494 9.570433 47 H 9.734866 8.529259 8.826917 10.693569 13.299132 48 H 7.738732 6.979889 6.748809 8.153345 12.005510 41 42 43 44 45 41 H 0.000000 42 H 6.046745 0.000000 43 H 10.421015 7.508804 0.000000 44 H 5.473912 4.164456 9.282767 0.000000 45 H 11.580739 9.189013 2.217632 10.195159 0.000000 46 H 8.505753 8.360022 4.798051 8.096285 4.296945 47 H 13.154889 11.242030 4.672948 11.581660 2.455603 48 H 10.563247 10.595287 6.336092 9.798904 4.958849 46 47 48 46 H 0.000000 47 H 4.958251 0.000000 48 H 2.480431 4.304516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935970 0.0606131 0.0594508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3979350229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= -0.000028 -0.000195 0.000094 Rot= 1.000000 -0.000082 -0.000005 0.000017 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1275 577. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674481 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015965 -0.000011090 0.000028493 2 9 -0.000009009 0.000015666 -0.000002737 3 9 -0.000027629 -0.000001865 -0.000016427 4 8 -0.000041823 -0.000039716 0.000005349 5 7 -0.000056736 -0.000003756 0.000024688 6 7 -0.000002676 0.000018583 0.000004015 7 7 -0.000012482 0.000046386 0.000019920 8 7 -0.000025262 0.000000482 0.000009324 9 7 0.000012884 0.000007261 0.000008254 10 6 0.000012780 -0.000005414 -0.000030234 11 6 0.000012373 0.000002266 0.000054915 12 6 0.000007707 -0.000015355 -0.000045890 13 6 0.000024986 -0.000013049 -0.000002580 14 6 0.000004108 0.000027705 0.000007013 15 6 -0.000004533 -0.000007719 -0.000074407 16 6 0.000027423 0.000006136 0.000003886 17 6 0.000008330 0.000015917 0.000020051 18 6 0.000039604 0.000012585 0.000003116 19 6 -0.000039605 -0.000004963 -0.000028296 20 6 0.000002544 0.000008131 -0.000008835 21 6 0.000042518 -0.000010308 -0.000009015 22 6 -0.000033498 -0.000016179 -0.000009085 23 6 0.000035009 0.000004366 0.000039384 24 6 -0.000021380 -0.000006073 -0.000013703 25 6 0.000032913 -0.000022056 -0.000015645 26 6 -0.000019985 0.000002208 -0.000002136 27 6 -0.000005396 -0.000017253 0.000057909 28 6 0.000015253 0.000002927 -0.000024274 29 6 0.000016888 0.000008349 -0.000020024 30 6 0.000000883 0.000000456 0.000032722 31 6 -0.000003766 -0.000001664 -0.000019246 32 1 0.000027612 -0.000004131 -0.000019461 33 1 -0.000000155 0.000011581 0.000016544 34 1 -0.000018367 -0.000024418 -0.000004780 35 1 -0.000005671 -0.000004890 -0.000003142 36 1 -0.000012638 0.000004047 -0.000013329 37 1 -0.000001001 -0.000008212 -0.000003674 38 1 0.000028081 0.000018873 0.000019501 39 1 -0.000009475 -0.000004598 -0.000009748 40 1 0.000004906 -0.000001442 -0.000004212 41 1 0.000000325 0.000005988 0.000003198 42 1 -0.000003468 0.000007233 0.000012422 43 1 -0.000004932 -0.000012536 -0.000001292 44 1 -0.000002432 0.000001863 0.000005293 45 1 -0.000001430 0.000002779 0.000002655 46 1 -0.000008100 0.000002913 -0.000005381 47 1 -0.000004700 -0.000001887 -0.000003545 48 1 0.000003057 0.000003872 0.000012447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074407 RMS 0.000019561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050271 RMS 0.000012763 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= -4.44D-07 DEPred=-3.54D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.11D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00131 0.00342 0.00455 0.00668 0.00748 Eigenvalues --- 0.00977 0.01077 0.01302 0.01508 0.01560 Eigenvalues --- 0.01731 0.01740 0.01801 0.01805 0.01998 Eigenvalues --- 0.02032 0.02044 0.02118 0.02125 0.02138 Eigenvalues --- 0.02171 0.02172 0.02180 0.02191 0.02208 Eigenvalues --- 0.02213 0.02232 0.02239 0.02257 0.02261 Eigenvalues --- 0.02272 0.02343 0.02457 0.02480 0.02559 Eigenvalues --- 0.02753 0.02962 0.03904 0.04859 0.04984 Eigenvalues --- 0.05419 0.05637 0.05692 0.05811 0.06017 Eigenvalues --- 0.06634 0.07512 0.07879 0.09292 0.13181 Eigenvalues --- 0.14937 0.15961 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16010 Eigenvalues --- 0.16020 0.16027 0.16123 0.16189 0.17044 Eigenvalues --- 0.17702 0.19103 0.20292 0.21952 0.22112 Eigenvalues --- 0.22614 0.22786 0.23140 0.23505 0.23821 Eigenvalues --- 0.24231 0.24565 0.24791 0.24883 0.24999 Eigenvalues --- 0.25004 0.25287 0.25476 0.26198 0.27399 Eigenvalues --- 0.27492 0.28393 0.28944 0.29503 0.30050 Eigenvalues --- 0.31089 0.32463 0.33172 0.33545 0.34219 Eigenvalues --- 0.34353 0.34525 0.34605 0.34869 0.35245 Eigenvalues --- 0.35347 0.35378 0.35406 0.35509 0.35581 Eigenvalues --- 0.35665 0.35831 0.35891 0.36004 0.36231 Eigenvalues --- 0.36913 0.40113 0.41425 0.42045 0.42241 Eigenvalues --- 0.43003 0.43134 0.44547 0.45067 0.46131 Eigenvalues --- 0.46726 0.47024 0.47056 0.47389 0.47577 Eigenvalues --- 0.47740 0.48169 0.48625 0.51034 0.52139 Eigenvalues --- 0.52857 0.53231 0.54983 0.56785 0.60776 Eigenvalues --- 0.61800 0.64584 1.22217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.81157708D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.03787 -0.83398 0.05175 -0.16849 -0.23696 RFO-DIIS coefs: 0.08352 0.00804 0.02284 0.03541 0.00000 Iteration 1 RMS(Cart)= 0.00378245 RMS(Int)= 0.00000681 Iteration 2 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31915 0.00002 0.00039 -0.00016 0.00023 3.31938 R2 3.23337 -0.00002 -0.00007 -0.00002 -0.00009 3.23329 R3 2.56566 -0.00001 0.00012 -0.00007 0.00006 2.56571 R4 2.53879 0.00003 -0.00022 0.00014 -0.00007 2.53872 R5 2.66738 -0.00003 -0.00013 0.00001 -0.00011 2.66727 R6 1.84051 0.00001 -0.00001 0.00001 -0.00000 1.84051 R7 2.57176 0.00001 -0.00000 0.00000 -0.00000 2.57175 R8 2.73721 0.00003 -0.00014 0.00012 -0.00002 2.73719 R9 2.54381 -0.00002 0.00027 -0.00014 0.00013 2.54394 R10 2.45811 0.00000 -0.00002 0.00002 -0.00001 2.45811 R11 2.60341 0.00001 0.00013 -0.00006 0.00007 2.60348 R12 2.50971 -0.00003 0.00000 -0.00003 -0.00003 2.50969 R13 2.50336 0.00001 -0.00007 0.00003 -0.00004 2.50332 R14 2.56132 0.00001 0.00006 -0.00002 0.00004 2.56136 R15 2.20963 0.00001 0.00006 -0.00003 0.00003 2.20967 R16 2.94501 0.00000 0.00041 -0.00025 0.00017 2.94518 R17 2.92156 -0.00001 0.00007 -0.00004 0.00003 2.92159 R18 2.89037 -0.00002 0.00005 -0.00008 -0.00003 2.89034 R19 2.88152 -0.00001 0.00002 -0.00005 -0.00002 2.88150 R20 2.83705 -0.00002 0.00003 -0.00006 -0.00003 2.83702 R21 2.07136 -0.00003 -0.00015 0.00006 -0.00009 2.07127 R22 2.06703 0.00001 -0.00001 0.00002 0.00001 2.06704 R23 2.06126 0.00001 -0.00006 0.00003 -0.00003 2.06123 R24 2.63607 0.00000 -0.00008 0.00006 -0.00002 2.63605 R25 2.63918 -0.00001 0.00025 -0.00015 0.00010 2.63927 R26 2.06153 -0.00001 0.00007 -0.00005 0.00002 2.06155 R27 2.06544 0.00001 -0.00008 0.00007 -0.00001 2.06542 R28 2.06391 0.00001 -0.00005 0.00004 -0.00000 2.06390 R29 2.61714 0.00002 -0.00010 0.00009 -0.00001 2.61713 R30 2.62866 0.00000 -0.00013 0.00007 -0.00006 2.62860 R31 2.04997 -0.00000 -0.00002 0.00001 -0.00001 2.04996 R32 2.60152 0.00000 -0.00005 0.00004 -0.00002 2.60150 R33 2.76660 -0.00002 0.00004 -0.00006 -0.00002 2.76658 R34 2.62200 -0.00003 0.00011 -0.00010 0.00000 2.62200 R35 2.04612 -0.00000 0.00002 -0.00002 0.00000 2.04613 R36 2.62041 0.00000 0.00014 -0.00008 0.00006 2.62047 R37 2.04786 -0.00000 0.00005 -0.00004 0.00001 2.04787 R38 2.04363 0.00000 -0.00008 0.00005 -0.00003 2.04360 R39 2.04231 -0.00000 -0.00001 -0.00001 -0.00002 2.04229 R40 2.65381 -0.00000 0.00010 -0.00006 0.00004 2.65385 R41 2.65296 -0.00004 0.00023 -0.00019 0.00003 2.65299 R42 2.04274 0.00000 -0.00004 0.00002 -0.00002 2.04272 R43 2.61431 0.00002 -0.00004 0.00006 0.00002 2.61434 R44 2.05156 0.00000 -0.00010 0.00006 -0.00004 2.05152 R45 2.61659 0.00002 -0.00012 0.00011 -0.00001 2.61658 R46 2.04940 0.00001 -0.00006 0.00006 -0.00000 2.04940 R47 2.65450 -0.00002 0.00013 -0.00011 0.00002 2.65452 R48 2.05002 -0.00001 -0.00002 -0.00000 -0.00002 2.05000 R49 2.65218 -0.00000 0.00009 -0.00006 0.00004 2.65221 R50 2.05031 -0.00001 0.00001 -0.00003 -0.00002 2.05029 R51 2.69043 0.00001 -0.00019 0.00014 -0.00005 2.69038 A1 1.55739 -0.00000 -0.00003 -0.00000 -0.00004 1.55735 A2 1.86480 0.00001 0.00016 -0.00008 0.00008 1.86488 A3 2.09094 -0.00001 -0.00016 0.00003 -0.00013 2.09081 A4 1.91183 -0.00001 -0.00005 0.00001 -0.00004 1.91179 A5 2.26773 0.00001 0.00011 -0.00003 0.00008 2.26781 A6 1.95154 -0.00000 0.00003 -0.00002 0.00001 1.95155 A7 1.77979 0.00001 0.00004 -0.00003 0.00001 1.77980 A8 1.78509 -0.00001 0.00005 -0.00007 -0.00002 1.78507 A9 1.86445 -0.00003 -0.00006 -0.00008 -0.00014 1.86431 A10 1.89833 0.00002 -0.00005 0.00000 -0.00005 1.89828 A11 1.93343 0.00001 0.00008 -0.00005 0.00003 1.93346 A12 1.92270 0.00002 -0.00010 0.00012 0.00002 1.92272 A13 1.91435 0.00003 -0.00004 0.00010 0.00006 1.91440 A14 1.92951 -0.00005 0.00017 -0.00009 0.00007 1.92959 A15 1.93778 -0.00003 0.00012 -0.00016 -0.00004 1.93775 A16 1.95736 0.00000 -0.00001 -0.00003 -0.00004 1.95732 A17 1.84942 0.00002 -0.00019 0.00021 0.00002 1.84944 A18 1.92917 0.00002 -0.00020 0.00017 -0.00003 1.92914 A19 1.90795 -0.00001 0.00021 -0.00014 0.00007 1.90802 A20 1.87902 -0.00001 0.00008 -0.00005 0.00003 1.87905 A21 1.93280 0.00002 -0.00008 0.00007 -0.00000 1.93280 A22 1.90041 -0.00001 -0.00017 0.00005 -0.00012 1.90029 A23 1.87595 -0.00000 0.00027 -0.00016 0.00011 1.87606 A24 1.89639 0.00002 -0.00042 0.00031 -0.00011 1.89628 A25 1.95752 -0.00003 0.00044 -0.00032 0.00012 1.95764 A26 1.89983 0.00001 -0.00005 0.00005 0.00000 1.89983 A27 2.14101 -0.00001 0.00000 0.00004 0.00005 2.14106 A28 2.11253 0.00002 0.00006 -0.00005 0.00001 2.11254 A29 2.02961 -0.00001 -0.00006 0.00000 -0.00005 2.02956 A30 1.92499 0.00001 0.00003 0.00002 0.00005 1.92504 A31 1.93264 -0.00000 0.00008 -0.00005 0.00003 1.93267 A32 1.92742 0.00000 -0.00014 0.00008 -0.00005 1.92736 A33 1.89531 -0.00001 0.00007 -0.00006 0.00001 1.89532 A34 1.89200 -0.00000 -0.00004 0.00001 -0.00002 1.89198 A35 1.89045 -0.00000 -0.00001 -0.00000 -0.00001 1.89044 A36 1.98677 -0.00000 -0.00009 0.00005 -0.00004 1.98673 A37 2.11205 -0.00004 0.00011 -0.00015 -0.00004 2.11201 A38 2.18435 0.00004 -0.00002 0.00010 0.00008 2.18443 A39 2.07739 0.00000 -0.00008 0.00006 -0.00002 2.07737 A40 2.04520 -0.00001 -0.00005 -0.00002 -0.00007 2.04513 A41 2.16053 0.00001 0.00013 -0.00004 0.00008 2.16061 A42 2.13346 -0.00000 -0.00004 0.00002 -0.00002 2.13345 A43 2.05606 0.00001 -0.00006 0.00008 0.00002 2.05607 A44 2.09365 -0.00001 0.00010 -0.00010 0.00000 2.09365 A45 2.00100 -0.00001 -0.00001 -0.00002 -0.00003 2.00097 A46 2.08128 -0.00001 0.00020 -0.00014 0.00006 2.08134 A47 2.20090 0.00002 -0.00019 0.00016 -0.00003 2.20088 A48 2.04564 -0.00001 -0.00003 0.00000 -0.00003 2.04561 A49 2.11316 -0.00000 0.00008 -0.00004 0.00004 2.11320 A50 2.12438 0.00001 -0.00005 0.00003 -0.00001 2.12437 A51 2.06668 0.00001 0.00005 -0.00000 0.00005 2.06673 A52 2.12241 -0.00000 0.00004 -0.00002 0.00001 2.12242 A53 2.09409 -0.00000 -0.00009 0.00003 -0.00006 2.09403 A54 1.93171 0.00000 -0.00004 0.00005 0.00002 1.93173 A55 2.13608 0.00001 -0.00016 0.00010 -0.00006 2.13602 A56 2.21535 -0.00001 0.00018 -0.00014 0.00004 2.21539 A57 1.92805 0.00001 0.00009 -0.00000 0.00009 1.92814 A58 2.10464 -0.00001 -0.00013 -0.00000 -0.00014 2.10450 A59 2.25045 -0.00000 0.00003 0.00001 0.00004 2.25049 A60 2.06828 0.00001 0.00006 -0.00001 0.00005 2.06833 A61 2.08447 -0.00001 -0.00001 -0.00001 -0.00002 2.08445 A62 2.13043 0.00000 -0.00005 0.00002 -0.00003 2.13040 A63 2.12180 0.00002 -0.00020 0.00019 -0.00001 2.12178 A64 2.09143 -0.00001 0.00011 -0.00009 0.00002 2.09145 A65 2.06996 -0.00001 0.00009 -0.00009 -0.00001 2.06995 A66 2.01609 -0.00000 -0.00001 0.00004 0.00003 2.01612 A67 2.11528 0.00000 -0.00007 0.00003 -0.00004 2.11524 A68 2.15178 -0.00000 0.00007 -0.00007 0.00001 2.15179 A69 2.11163 0.00000 -0.00004 0.00004 -0.00000 2.11162 A70 2.09719 -0.00000 0.00009 -0.00004 0.00005 2.09724 A71 2.07437 -0.00000 -0.00005 0.00000 -0.00005 2.07432 A72 2.11074 0.00001 -0.00000 0.00004 0.00004 2.11078 A73 2.07266 -0.00001 0.00009 -0.00007 0.00003 2.07269 A74 2.09979 -0.00001 -0.00009 0.00003 -0.00006 2.09972 A75 2.09284 0.00001 -0.00014 0.00011 -0.00003 2.09280 A76 2.10061 -0.00000 -0.00005 0.00002 -0.00003 2.10058 A77 2.08974 -0.00000 0.00019 -0.00013 0.00006 2.08980 A78 2.09343 -0.00000 -0.00016 0.00010 -0.00006 2.09337 A79 2.10079 0.00000 0.00003 0.00000 0.00003 2.10082 A80 2.08897 -0.00000 0.00013 -0.00010 0.00003 2.08900 A81 2.08779 -0.00001 0.00025 -0.00019 0.00006 2.08785 A82 2.09700 0.00001 -0.00015 0.00011 -0.00004 2.09696 A83 2.09840 -0.00000 -0.00011 0.00008 -0.00002 2.09837 A84 3.14194 -0.00002 0.00025 -0.00019 0.00006 3.14200 A85 3.14210 -0.00000 0.00014 -0.00041 -0.00027 3.14183 D1 0.00778 0.00000 0.00029 -0.00035 -0.00007 0.00771 D2 -3.12894 0.00000 -0.00002 0.00016 0.00014 -3.12879 D3 -0.00675 0.00000 -0.00017 0.00035 0.00018 -0.00657 D4 -3.13920 0.00000 0.00078 0.00013 0.00090 -3.13830 D5 -2.87751 0.00002 0.00077 0.00029 0.00106 -2.87645 D6 -0.80256 0.00004 0.00059 0.00039 0.00098 -0.80159 D7 1.32152 0.00000 0.00081 0.00024 0.00105 1.32258 D8 3.00420 -0.00001 -0.00045 -0.00020 -0.00065 3.00355 D9 0.01659 -0.00001 0.00012 -0.00026 -0.00014 0.01645 D10 -1.03589 -0.00002 -0.00076 0.00009 -0.00068 -1.03656 D11 1.04820 0.00001 -0.00143 0.00054 -0.00089 1.04731 D12 3.10355 0.00001 -0.00143 0.00054 -0.00089 3.10266 D13 1.91607 -0.00001 -0.00149 0.00018 -0.00132 1.91475 D14 -2.28303 0.00001 -0.00216 0.00063 -0.00153 -2.28456 D15 -0.22768 0.00001 -0.00216 0.00063 -0.00153 -0.22921 D16 -0.02343 0.00001 -0.00024 0.00039 0.00015 -0.02327 D17 3.12741 0.00001 0.00092 -0.00030 0.00062 3.12803 D18 -2.99057 0.00001 0.00044 0.00031 0.00075 -2.98982 D19 0.16027 0.00001 0.00160 -0.00039 0.00121 0.16149 D20 -0.00642 -0.00000 -0.00031 0.00024 -0.00007 -0.00649 D21 3.13006 -0.00001 0.00001 -0.00030 -0.00029 3.12977 D22 0.00105 0.00000 0.00018 0.00004 0.00022 0.00126 D23 3.14021 0.00000 0.00011 -0.00017 -0.00006 3.14015 D24 -0.00507 0.00001 0.00003 0.00006 0.00009 -0.00498 D25 3.12786 0.00001 -0.00004 0.00011 0.00007 3.12793 D26 0.01870 -0.00001 0.00023 -0.00033 -0.00009 0.01860 D27 -3.13266 -0.00000 -0.00099 0.00041 -0.00058 -3.13325 D28 -0.00829 -0.00000 -0.00016 0.00016 0.00000 -0.00829 D29 -3.14101 0.00000 -0.00009 0.00011 0.00002 -3.14100 D30 -0.94465 -0.00001 0.00011 0.00009 0.00020 -0.94445 D31 1.22316 0.00000 -0.00007 0.00017 0.00010 1.22326 D32 -3.01448 0.00001 -0.00009 0.00021 0.00012 -3.01436 D33 -3.00368 -0.00003 0.00026 0.00006 0.00032 -3.00336 D34 -0.83587 -0.00002 0.00008 0.00014 0.00022 -0.83565 D35 1.20967 -0.00001 0.00006 0.00019 0.00025 1.20992 D36 1.15181 0.00001 0.00014 0.00004 0.00018 1.15199 D37 -2.96357 0.00002 -0.00004 0.00012 0.00008 -2.96349 D38 -0.91803 0.00002 -0.00006 0.00017 0.00011 -0.91792 D39 1.28414 0.00001 -0.00000 0.00020 0.00020 1.28434 D40 -0.80236 0.00000 0.00051 -0.00010 0.00041 -0.80195 D41 -2.90338 0.00000 0.00058 -0.00017 0.00041 -2.90297 D42 -2.96101 -0.00000 -0.00016 0.00018 0.00001 -2.96100 D43 1.23566 -0.00001 0.00035 -0.00012 0.00023 1.23589 D44 -0.86535 -0.00001 0.00042 -0.00019 0.00023 -0.86513 D45 -0.84233 0.00001 -0.00017 0.00032 0.00015 -0.84218 D46 -2.92884 0.00000 0.00035 0.00002 0.00036 -2.92847 D47 1.25333 0.00000 0.00041 -0.00005 0.00036 1.25369 D48 -3.05208 0.00001 -0.00041 0.00046 0.00006 -3.05202 D49 0.08063 -0.00000 -0.00017 0.00010 -0.00006 0.08056 D50 1.17721 0.00002 -0.00035 0.00053 0.00017 1.17739 D51 -1.97327 0.00001 -0.00011 0.00017 0.00005 -1.97322 D52 -0.94641 0.00002 -0.00031 0.00037 0.00006 -0.94634 D53 2.18630 0.00000 -0.00007 0.00001 -0.00006 2.18624 D54 1.11666 -0.00000 -0.00003 0.00000 -0.00003 1.11663 D55 -0.98173 0.00000 -0.00018 0.00010 -0.00009 -0.98182 D56 -3.07563 0.00000 -0.00014 0.00008 -0.00006 -3.07569 D57 -1.06708 -0.00000 0.00005 0.00003 0.00008 -1.06700 D58 3.11771 0.00000 -0.00011 0.00013 0.00001 3.11773 D59 1.02382 0.00000 -0.00007 0.00011 0.00004 1.02386 D60 -3.13234 0.00000 -0.00006 0.00008 0.00002 -3.13233 D61 1.05245 0.00000 -0.00022 0.00018 -0.00004 1.05241 D62 -1.04144 0.00001 -0.00018 0.00016 -0.00002 -1.04146 D63 1.77846 0.00002 -0.00042 0.00027 -0.00014 1.77832 D64 -1.35767 0.00002 -0.00076 0.00085 0.00009 -1.35758 D65 -2.33213 -0.00000 -0.00042 0.00017 -0.00025 -2.33237 D66 0.81492 0.00000 -0.00076 0.00075 -0.00001 0.81491 D67 -0.24929 -0.00000 -0.00023 0.00006 -0.00017 -0.24945 D68 2.89776 0.00000 -0.00057 0.00064 0.00007 2.89783 D69 0.00101 0.00000 0.00056 -0.00036 0.00020 0.00121 D70 3.12953 -0.00001 0.00052 -0.00043 0.00009 3.12962 D71 -3.13209 0.00002 0.00033 -0.00001 0.00032 -3.13177 D72 -0.00357 0.00000 0.00029 -0.00009 0.00020 -0.00337 D73 -3.13237 0.00001 -0.00047 0.00046 -0.00001 -3.13238 D74 0.01547 0.00001 -0.00052 0.00050 -0.00002 0.01545 D75 0.00088 -0.00000 -0.00025 0.00013 -0.00012 0.00075 D76 -3.13446 -0.00000 -0.00029 0.00016 -0.00013 -3.13460 D77 3.13273 -0.00001 -0.00013 -0.00010 -0.00023 3.13250 D78 -0.00669 -0.00001 -0.00005 -0.00007 -0.00013 -0.00681 D79 0.00399 -0.00000 -0.00009 -0.00003 -0.00012 0.00387 D80 -3.13543 0.00000 -0.00002 0.00000 -0.00001 -3.13544 D81 0.00116 0.00000 0.00001 -0.00004 -0.00003 0.00113 D82 -3.14048 0.00000 0.00018 -0.00012 0.00006 -3.14042 D83 3.13638 -0.00000 0.00006 -0.00008 -0.00002 3.13636 D84 -0.00527 -0.00000 0.00023 -0.00016 0.00007 -0.00519 D85 0.00482 -0.00000 0.00004 -0.00031 -0.00026 0.00456 D86 3.13630 -0.00000 -0.00101 -0.00006 -0.00107 3.13523 D87 -3.13414 -0.00000 0.00012 -0.00008 0.00004 -3.13411 D88 -0.00267 -0.00000 -0.00093 0.00017 -0.00076 -0.00343 D89 -3.12125 -0.00001 -0.00633 -0.00021 -0.00654 -3.12779 D90 0.02000 -0.00001 -0.00631 -0.00020 -0.00651 0.01349 D91 0.01761 -0.00002 -0.00641 -0.00045 -0.00686 0.01075 D92 -3.12433 -0.00002 -0.00639 -0.00044 -0.00682 -3.13115 D93 3.14103 0.00000 -0.00009 0.00005 -0.00004 3.14099 D94 -0.00171 -0.00000 -0.00017 0.00012 -0.00005 -0.00176 D95 -0.00275 -0.00000 -0.00017 0.00002 -0.00014 -0.00290 D96 3.13769 -0.00000 -0.00024 0.00009 -0.00016 3.13754 D97 3.13969 0.00000 0.00013 -0.00002 0.00011 3.13980 D98 -0.00074 0.00000 0.00021 -0.00008 0.00012 -0.00062 D99 -0.00185 0.00000 -0.00004 0.00006 0.00002 -0.00183 D100 3.14090 0.00000 0.00004 -0.00000 0.00004 3.14093 D101 3.14113 -0.00000 -0.00032 -0.00003 -0.00035 3.14078 D102 0.00128 -0.00000 -0.00093 -0.00001 -0.00094 0.00034 D103 -0.00012 -0.00000 -0.00034 -0.00004 -0.00038 -0.00050 D104 -3.13997 -0.00000 -0.00095 -0.00003 -0.00098 -3.14095 D105 -3.14070 0.00000 0.00028 0.00002 0.00030 -3.14039 D106 0.00156 0.00000 0.00018 0.00005 0.00023 0.00178 D107 0.00056 0.00000 0.00030 0.00003 0.00034 0.00090 D108 -3.14037 0.00000 0.00020 0.00006 0.00026 -3.14011 D109 -0.00043 0.00000 0.00014 0.00002 0.00015 -0.00028 D110 -3.14096 -0.00000 -0.00012 0.00002 -0.00010 -3.14106 D111 3.13944 0.00000 0.00074 -0.00000 0.00074 3.14018 D112 -0.00109 0.00000 0.00048 0.00000 0.00049 -0.00060 D113 -0.00044 -0.00000 -0.00007 0.00000 -0.00007 -0.00051 D114 3.14131 -0.00000 -0.00012 0.00000 -0.00012 3.14119 D115 3.14048 0.00000 0.00003 -0.00002 0.00001 3.14049 D116 -0.00096 -0.00000 -0.00002 -0.00002 -0.00004 -0.00100 D117 0.00055 0.00000 0.00010 0.00002 0.00012 0.00067 D118 -3.14058 0.00000 -0.00001 0.00001 -0.00000 -3.14059 D119 3.14109 0.00000 0.00036 0.00002 0.00037 3.14146 D120 -0.00005 0.00000 0.00025 0.00000 0.00025 0.00020 D121 -0.00012 -0.00000 -0.00013 -0.00003 -0.00016 -0.00028 D122 3.14102 -0.00000 -0.00002 -0.00002 -0.00004 3.14098 D123 3.14132 -0.00000 -0.00008 -0.00003 -0.00011 3.14120 D124 -0.00073 -0.00000 0.00003 -0.00002 0.00001 -0.00072 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.025784 0.000006 NO RMS Displacement 0.003783 0.000004 NO Predicted change in Energy=-3.182147D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757248 -1.452563 2.593178 2 9 0 -3.561153 -1.031234 1.724871 3 9 0 -6.948286 -0.998407 -1.515314 4 8 0 -0.808391 0.393381 -1.200177 5 7 0 -2.252384 1.998435 0.861828 6 7 0 1.599650 -1.025247 0.199102 7 7 0 -2.031238 2.788999 -0.223615 8 7 0 -3.935279 3.410583 0.844070 9 7 0 8.790048 0.592935 -1.734405 10 6 0 -1.522974 -0.146233 -0.109123 11 6 0 -0.842730 -1.501901 0.249236 12 6 0 -1.422661 0.832106 1.083783 13 6 0 -2.985978 -0.387201 -0.484532 14 6 0 -0.756716 -2.410550 -0.972255 15 6 0 0.515526 -1.309741 0.859219 16 6 0 -3.939330 -0.817120 0.438584 17 6 0 -3.439640 -0.173187 -1.787989 18 6 0 2.688042 -0.895301 1.033718 19 6 0 -5.272051 -1.029338 0.127395 20 6 0 -4.766441 -0.374029 -2.154222 21 6 0 -3.394099 2.374729 1.467740 22 6 0 2.414290 -1.090224 2.368726 23 6 0 -5.661436 -0.799998 -1.184453 24 6 0 3.996333 -0.576939 0.458953 25 6 0 -3.069561 3.615807 -0.178457 26 6 0 5.141059 -0.449552 1.262441 27 6 0 4.124077 -0.392370 -0.926887 28 6 0 6.371741 -0.149281 0.706399 29 6 0 5.350561 -0.091999 -1.494971 30 6 0 6.487633 0.032293 -0.681701 31 6 0 7.751865 0.340230 -1.259438 32 1 0 -1.483524 -1.970196 1.005181 33 1 0 -0.381904 1.152554 1.186767 34 1 0 -1.744675 0.374045 2.019857 35 1 0 -0.114178 -1.963367 -1.732049 36 1 0 -1.747362 -2.572218 -1.404783 37 1 0 -0.340031 -3.381691 -0.696401 38 1 0 -1.064140 1.330609 -1.269367 39 1 0 -2.717270 0.155177 -2.527675 40 1 0 -5.976445 -1.358363 0.881019 41 1 0 -5.107176 -0.205818 -3.169102 42 1 0 -3.774335 1.875268 2.348329 43 1 0 3.087530 -1.049789 3.213179 44 1 0 -3.193711 4.399304 -0.912755 45 1 0 5.071396 -0.587632 2.336985 46 1 0 3.241443 -0.488776 -1.549620 47 1 0 7.249473 -0.053755 1.336702 48 1 0 5.438784 0.048384 -2.567194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424937 0.000000 3 F 8.744210 4.687488 0.000000 4 O 4.499808 4.261823 6.303546 0.000000 5 N 4.895390 3.411248 6.056678 2.985495 0.000000 6 N 2.573682 5.381625 8.718207 3.125563 4.941662 7 N 5.805241 4.553177 6.339581 2.861471 1.360914 8 N 6.980643 4.543734 5.838158 4.802070 2.196955 9 N 9.350823 12.928909 15.820098 9.615365 11.430274 10 C 3.769395 2.881134 5.669002 1.411457 2.464627 11 C 2.838384 3.128714 6.375339 2.386226 3.822924 12 C 3.499998 2.907951 6.374842 2.405469 1.448457 13 C 4.961757 2.372143 4.139561 2.421434 2.835860 14 C 3.990255 4.128180 6.373743 2.813653 5.004001 15 C 1.756542 4.176869 7.838611 2.982364 4.313393 16 C 5.206141 1.357718 3.592269 3.735455 3.309421 17 C 6.200427 3.618175 3.614683 2.754995 3.625885 18 C 2.543702 6.288769 9.968300 4.344656 5.728094 19 C 6.527760 2.340749 2.347171 4.869378 4.338800 20 C 7.362892 4.114851 2.357646 4.143101 4.587551 21 C 5.757470 3.419738 5.736628 4.210630 1.346194 22 C 1.710981 6.010320 10.136667 5.032278 5.795550 23 C 7.476352 3.595668 1.343435 4.997644 4.862111 24 C 3.976594 7.676231 11.129243 5.174902 6.770622 25 C 6.929271 5.045722 6.174355 4.067042 2.089465 26 C 4.689849 8.733881 12.416497 6.493918 7.798470 27 C 4.985018 8.154921 11.104537 5.002132 7.040931 28 C 6.064735 10.023847 13.530711 7.448745 8.888891 29 C 6.297826 9.521985 12.332219 6.185078 8.229775 30 C 6.765127 10.387530 13.501154 7.323330 9.090440 31 C 8.184218 11.780127 14.763193 8.560626 10.360233 32 H 2.794770 2.390846 6.095973 3.302409 4.044963 33 H 3.172112 3.894369 7.419248 2.540814 2.078412 34 H 3.150367 2.315474 6.438837 3.353449 2.058504 35 H 4.441609 4.969990 6.905299 2.513778 5.195767 36 H 4.848751 3.931819 5.434952 3.117420 5.126737 37 H 3.968234 4.665065 7.072460 3.837228 5.918692 38 H 5.097328 4.558381 6.333086 0.973957 2.529804 39 H 6.393765 4.494870 4.500792 2.337265 3.886187 40 H 6.948595 2.579289 2.610834 5.840271 5.013690 41 H 8.315631 5.198314 2.598634 4.766053 5.408971 42 H 5.627580 2.980252 5.767123 4.856409 2.131007 43 H 2.444758 6.813251 11.094092 6.061241 6.582948 44 H 7.883273 6.048374 6.602665 4.671165 3.130402 45 H 4.407450 8.665586 12.628606 6.931507 7.905794 46 H 4.925736 7.569139 10.202523 4.159503 6.494878 47 H 6.759022 10.861665 14.512157 8.459601 9.732537 48 H 7.127346 10.029271 12.475646 6.404292 8.643782 6 7 8 9 10 6 N 0.000000 7 N 5.283040 0.000000 8 N 7.122359 2.269734 0.000000 9 N 7.619632 11.144748 13.286143 0.000000 10 C 3.258596 2.981112 4.402128 10.466438 0.000000 11 C 2.488962 4.477496 5.835254 10.055525 1.558521 12 C 3.656061 2.430862 3.608220 10.597113 1.546039 13 C 4.680004 3.326839 4.133947 11.882661 1.529503 14 C 2.973819 5.405569 6.876618 10.037056 2.541511 15 C 1.300775 4.945524 6.487785 8.877768 2.539079 16 C 5.548059 4.133209 4.247105 12.990273 2.566875 17 C 5.483519 3.633925 4.474013 12.253778 2.548122 18 C 1.377704 6.117725 7.902214 6.863805 4.427171 19 C 6.872076 5.020536 4.691852 14.277279 3.858937 20 C 6.818309 4.605793 4.899375 13.597414 3.841146 21 C 6.173071 2.211264 1.324701 12.723283 3.513240 22 C 2.318433 6.444480 7.930880 7.766530 4.746884 23 C 7.395156 5.194463 4.982320 14.528871 4.325576 24 C 2.452059 6.937366 8.885894 5.399919 5.565157 25 C 6.594199 1.328068 1.355414 12.337303 4.068130 26 C 3.742151 8.008646 9.871959 4.835596 6.810471 27 C 2.835686 6.964453 9.085811 4.836755 5.711261 28 C 4.878271 8.950334 10.905331 3.515197 7.936726 29 C 4.220210 8.025426 10.196373 3.515186 7.012061 30 C 5.078050 8.965514 11.062456 2.592994 8.033028 31 C 6.468510 10.137973 12.265446 1.169306 9.358553 32 H 3.323951 4.945692 5.915221 10.937150 2.137772 33 H 3.105616 2.717983 4.224051 9.642153 2.160606 34 H 4.056806 3.308669 3.924510 11.185829 2.202815 35 H 2.747111 5.341861 7.079303 9.263904 2.814350 36 H 4.020951 5.497126 6.755606 11.007445 2.759435 37 H 3.180741 6.415693 7.837974 10.011665 3.494629 38 H 3.847367 2.038572 4.127510 9.892696 1.933328 39 H 5.240659 3.565999 4.842507 11.542931 2.714145 40 H 7.614012 5.829708 5.187540 15.122741 4.720492 41 H 7.549687 5.206364 5.527861 13.993898 4.713123 42 H 6.473939 3.238548 2.155433 13.273161 3.897970 43 H 3.361406 7.262894 8.650286 7.726308 5.754203 44 H 7.323816 2.102222 2.148006 12.600557 4.909083 45 H 4.100619 8.270775 9.966680 5.639000 7.047269 46 H 2.457909 6.348485 8.511174 5.656081 4.989192 47 H 5.844521 9.830942 11.719343 3.496180 8.891276 48 H 4.852220 8.294852 10.526831 3.495860 7.385531 11 12 13 14 15 11 C 0.000000 12 C 2.545659 0.000000 13 C 2.524774 2.527901 0.000000 14 C 1.524822 3.896870 3.049823 0.000000 15 C 1.501288 2.897328 3.862289 2.486902 0.000000 16 C 3.177060 3.077312 1.394938 3.828644 4.501706 17 C 3.558048 3.650465 1.396643 3.587380 4.893139 18 C 3.667387 4.459184 5.895571 4.264536 2.218566 19 C 4.456125 4.381490 2.452126 4.848219 5.840398 20 C 4.737533 4.808358 2.440920 4.649985 6.152688 21 C 4.798176 2.532523 3.406785 5.984000 5.406550 22 C 3.907672 4.479802 6.148025 4.791732 2.435591 23 C 5.076225 5.076995 2.796134 5.166738 6.526201 24 C 4.931133 5.633943 7.048321 5.291688 3.579557 25 C 5.597556 3.471962 4.015563 6.503564 6.179858 26 C 6.159525 6.690066 8.312913 6.604780 4.722082 27 C 5.223361 6.025649 7.123804 5.281784 4.129574 28 C 7.354398 7.865001 9.436198 7.664601 5.972041 29 C 6.586876 7.306195 8.402739 6.553453 5.513861 30 C 7.546829 8.144286 9.484944 7.650653 6.312016 31 C 8.918331 9.481802 10.790316 8.946799 7.718531 32 H 1.096070 2.804065 2.642439 2.152305 2.110381 33 H 2.852622 1.093831 3.456195 4.183009 2.641129 34 H 2.732723 1.090755 2.896945 4.205088 3.048069 35 H 2.160840 4.178003 3.505400 1.090923 2.745619 36 H 2.167882 4.229398 2.674944 1.092976 3.440962 37 H 2.163457 4.700769 4.001611 1.092171 2.728536 38 H 3.221536 2.431946 2.694495 3.765509 3.741347 39 H 3.737785 3.895751 2.130918 3.584139 4.905915 40 H 5.174435 5.057293 3.427940 5.638022 6.492190 41 H 5.616971 5.721886 3.426266 5.349157 7.004342 42 H 4.940220 2.866642 3.710172 6.204881 5.546589 43 H 4.943309 5.330823 7.141399 5.843608 3.496270 44 H 6.457675 4.455074 4.810110 7.233021 7.035022 45 H 6.338097 6.764536 8.539462 6.945573 4.843674 46 H 4.576328 5.516648 6.318663 4.473459 3.729224 47 H 8.292373 8.720930 10.401564 8.659378 6.866697 48 H 7.056422 7.811741 8.689295 6.853788 6.150064 16 17 18 19 20 16 C 0.000000 17 C 2.371068 0.000000 18 C 6.654499 6.784686 0.000000 19 C 1.384926 2.785573 8.012645 0.000000 20 C 2.757369 1.390995 8.124285 2.427107 0.000000 21 C 3.397697 4.134455 6.919097 4.112287 4.749485 22 C 6.645940 7.237937 1.376656 8.006692 8.516625 23 C 2.366472 2.386110 8.639627 1.387503 1.386692 24 C 7.939323 7.778526 1.464013 9.285340 9.146369 25 C 4.559394 4.133282 7.414139 5.149939 4.764645 26 C 9.125092 9.110976 2.503656 10.490822 10.480355 27 C 8.189228 7.615731 2.481755 9.476522 8.974854 28 C 10.336146 10.123524 3.772707 11.691349 11.501859 29 C 9.516644 8.795459 3.758799 10.786592 10.142381 30 C 10.521316 9.990838 4.270830 11.835196 11.357271 31 C 11.870416 11.215737 5.694507 13.168957 12.570553 32 H 2.771570 3.854533 4.307921 4.001082 4.827745 33 H 4.134570 4.467271 3.693468 5.458613 5.719863 34 H 2.955640 4.203814 4.715155 4.241848 5.207074 35 H 4.545032 3.777112 4.079543 5.561798 4.934347 36 H 3.359031 2.960743 5.332086 4.141435 3.809006 37 H 4.562912 4.592781 4.283068 5.526032 5.546564 38 H 3.974488 2.858911 4.933331 5.022630 4.170827 39 H 3.352235 1.084794 6.557775 3.870320 2.149100 40 H 2.153725 3.868284 8.678195 1.082763 3.412581 41 H 3.840957 2.165460 8.882821 3.401803 1.083687 42 H 3.305043 4.627884 7.153082 3.951258 5.129969 43 H 7.558391 8.269465 2.221149 8.910953 9.536797 44 H 5.439958 4.661994 8.149640 5.905215 5.176817 45 H 9.211394 9.467043 2.733778 10.586042 10.816636 46 H 7.458168 6.692779 2.673041 8.693916 8.031496 47 H 11.250718 11.137104 4.648295 12.617557 12.516841 48 H 9.885991 8.915306 4.628574 11.097040 10.222310 21 22 23 24 25 21 C 0.000000 22 C 6.823126 0.000000 23 C 4.717397 8.827608 0.000000 24 C 8.021750 2.532499 9.799135 0.000000 25 C 2.086998 7.662081 5.218158 8.240890 0.000000 26 C 8.992643 3.011576 11.081696 1.404356 9.274568 27 C 8.361462 3.777756 9.797385 1.403901 8.268861 28 C 10.115428 4.394329 12.198201 2.426249 10.202796 29 C 9.556750 4.954422 11.039102 2.426298 9.294057 30 C 10.380546 5.211264 12.187918 2.806926 10.219334 31 C 11.653720 6.610559 13.461887 4.230614 11.357869 32 H 4.768923 4.222152 4.859919 5.680525 5.926208 33 H 3.262817 3.774358 6.108076 4.763383 3.892936 34 H 2.651069 4.422984 5.194901 6.024945 4.134843 35 H 6.309960 4.896109 5.694327 4.859935 6.501932 36 H 5.952765 5.809907 4.302242 6.359613 6.445443 37 H 6.866382 4.715094 5.934702 5.292024 7.528849 38 H 3.743080 5.585305 5.067724 5.677519 3.230159 39 H 4.620373 7.201296 3.374125 7.384335 4.197486 40 H 4.576979 8.525820 2.162679 10.012245 5.857886 41 H 5.576214 9.382013 2.144547 9.806854 5.263141 42 H 1.081425 6.862481 4.816508 8.364589 3.148147 43 H 7.535608 1.080734 9.795201 2.938583 8.436868 44 H 3.131424 8.506040 5.761616 8.851063 1.080960 45 H 9.010869 2.704407 11.297757 2.163996 9.501133 46 H 7.831637 4.049612 8.915798 2.147556 7.652219 47 H 10.917890 5.051567 13.175912 3.409851 11.056394 48 H 9.985609 5.899772 11.218138 3.410171 9.530190 26 27 28 29 30 26 C 0.000000 27 C 2.414680 0.000000 28 C 1.383447 2.789034 0.000000 29 C 2.788379 1.384632 2.427368 0.000000 30 C 2.413530 2.413888 1.404714 1.403491 0.000000 31 C 3.714827 3.715931 2.451301 2.451236 1.423688 32 H 6.801738 6.137394 8.069089 7.515524 8.390166 33 H 5.751138 5.211352 6.894727 6.449945 7.206712 34 H 6.976053 6.611576 8.238644 7.931809 8.670993 35 H 6.235071 4.591200 7.162687 5.781142 6.976374 36 H 7.685709 6.281235 8.731984 7.519317 8.667264 37 H 6.517426 5.377492 7.580514 6.621376 7.633642 38 H 6.934228 5.477549 7.834925 6.574428 7.685067 39 H 8.745513 7.047436 9.652049 8.137412 9.388981 40 H 11.161106 10.306415 12.408467 11.642597 12.638404 41 H 11.168003 9.501492 12.115620 10.591503 11.861006 42 H 9.277294 8.846137 10.475572 10.094792 10.857516 43 H 2.895279 4.318191 4.228582 5.310870 5.282205 44 H 9.884901 8.747020 10.714904 9.670335 10.623211 45 H 1.085617 3.404175 2.131164 3.873948 3.391534 46 H 3.393783 1.084496 3.873453 2.146811 3.400374 47 H 2.146528 3.873835 1.084813 3.409647 2.159109 48 H 3.873330 2.147866 3.409676 1.084967 2.157644 31 32 33 34 35 31 C 0.000000 32 H 9.785652 0.000000 33 H 8.532409 3.316339 0.000000 34 H 10.046850 2.567729 1.776868 0.000000 35 H 8.210028 3.060650 4.277864 4.711561 0.000000 36 H 9.936740 2.497992 4.738620 4.517590 1.773441 37 H 8.924600 2.489031 4.909933 4.843205 1.770654 38 H 8.871466 4.030480 2.555336 3.492440 3.459304 39 H 10.547296 4.303534 4.499530 4.655522 3.449251 40 H 13.997616 4.536087 6.139794 4.712331 6.446729 41 H 13.011531 5.802458 6.568635 6.210310 5.484900 42 H 12.174795 4.673271 3.657886 2.545798 6.691887 43 H 6.610029 5.159161 4.581881 5.177019 5.961613 44 H 11.679123 6.868315 4.780757 5.186775 7.116062 45 H 4.580404 6.830239 5.838641 6.890879 6.733488 46 H 4.595146 5.571977 4.828087 6.192495 3.669863 47 H 2.673493 8.946949 7.727586 9.030194 8.202877 48 H 2.673152 8.047042 7.013689 8.529313 5.964898 36 37 38 39 40 36 H 0.000000 37 H 1.771336 0.000000 38 H 3.964491 4.801916 0.000000 39 H 3.104881 4.638346 2.387010 0.000000 40 H 4.958172 6.192840 5.998789 4.953001 0.000000 41 H 4.472250 6.239078 4.723954 2.500680 4.299706 42 H 6.162353 6.978571 4.552970 5.277454 4.178356 43 H 6.857079 5.698311 6.557124 8.252578 9.364284 44 H 7.136955 8.290608 3.752217 4.565915 6.641684 45 H 8.027133 6.803803 7.370904 9.213034 11.169989 46 H 5.408316 4.682295 4.682601 6.072687 9.572546 47 H 9.736602 8.532832 8.821803 10.691726 13.297915 48 H 7.736889 6.975671 6.753998 8.156849 12.007355 41 42 43 44 45 41 H 0.000000 42 H 6.045613 0.000000 43 H 10.421084 7.509269 0.000000 44 H 5.473536 4.164439 9.282776 0.000000 45 H 11.578692 9.182209 2.217438 10.185398 0.000000 46 H 8.508950 8.366831 4.798195 8.106179 4.296999 47 H 13.153409 11.236942 4.672796 11.573672 2.455526 48 H 10.566182 10.601012 6.336173 9.807530 4.958877 46 47 48 46 H 0.000000 47 H 4.958265 0.000000 48 H 2.480385 4.304582 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936330 0.0606089 0.0594527 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4021028331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= -0.000028 -0.000161 0.000102 Rot= 1.000000 -0.000131 -0.000006 0.000019 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3603 774. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1461 487. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674517 A.U. after 8 cycles NFock= 8 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 -0.000007015 -0.000025376 -0.000016127 2 9 0.000000847 0.000009559 -0.000020885 3 9 -0.000052007 -0.000003924 -0.000018653 4 8 -0.000030365 -0.000004458 -0.000025466 5 7 -0.000086565 0.000025153 0.000047396 6 7 0.000009150 0.000008724 0.000020154 7 7 -0.000027053 0.000020294 0.000003116 8 7 -0.000001507 0.000013349 0.000004814 9 7 -0.000017336 -0.000011585 0.000024406 10 6 0.000030213 -0.000035701 0.000000550 11 6 0.000010170 0.000047919 0.000029476 12 6 0.000023652 -0.000006904 -0.000041935 13 6 0.000004512 -0.000003405 -0.000037132 14 6 0.000008770 0.000019586 0.000005471 15 6 0.000008030 0.000002509 -0.000032370 16 6 0.000040186 0.000002075 0.000041156 17 6 0.000036079 0.000008983 0.000057041 18 6 0.000020283 0.000009808 -0.000009424 19 6 -0.000051621 0.000002085 -0.000047326 20 6 -0.000033186 -0.000005784 -0.000008974 21 6 0.000091841 -0.000035003 -0.000019036 22 6 -0.000023859 -0.000004889 0.000005926 23 6 0.000078023 0.000012600 0.000033530 24 6 -0.000008279 -0.000006650 -0.000020197 25 6 0.000022632 -0.000012775 -0.000016038 26 6 -0.000015814 0.000006325 -0.000028186 27 6 -0.000013472 -0.000014644 0.000062935 28 6 -0.000020432 -0.000003552 -0.000038420 29 6 0.000026786 0.000004976 0.000014450 30 6 -0.000001239 -0.000009560 0.000035390 31 6 0.000044788 0.000033186 -0.000047364 32 1 0.000007361 -0.000021387 0.000002970 33 1 -0.000002443 0.000006064 0.000024774 34 1 -0.000028777 -0.000031034 0.000001211 35 1 -0.000010955 -0.000003356 0.000004801 36 1 -0.000018463 0.000005390 -0.000015133 37 1 -0.000001640 -0.000012158 -0.000005730 38 1 0.000016548 0.000012359 0.000007848 39 1 -0.000003718 -0.000003144 -0.000009382 40 1 0.000009162 -0.000001953 -0.000002635 41 1 0.000003620 0.000007634 0.000006106 42 1 -0.000022263 -0.000008351 0.000008746 43 1 0.000001360 -0.000006671 -0.000003317 44 1 -0.000005370 0.000009827 0.000003920 45 1 -0.000006033 -0.000002555 0.000017326 46 1 -0.000013815 0.000002697 -0.000003617 47 1 0.000004006 -0.000000799 -0.000003135 48 1 0.000005205 0.000004513 0.000006968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091841 RMS 0.000024392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065899 RMS 0.000014716 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= -3.55D-07 DEPred=-3.18D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.42D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00103 0.00331 0.00453 0.00592 0.00727 Eigenvalues --- 0.00978 0.01081 0.01288 0.01520 0.01539 Eigenvalues --- 0.01727 0.01746 0.01801 0.01873 0.02027 Eigenvalues --- 0.02042 0.02061 0.02118 0.02126 0.02148 Eigenvalues --- 0.02169 0.02172 0.02177 0.02191 0.02208 Eigenvalues --- 0.02213 0.02233 0.02243 0.02259 0.02260 Eigenvalues --- 0.02272 0.02347 0.02457 0.02543 0.02606 Eigenvalues --- 0.02753 0.03023 0.03926 0.04857 0.04990 Eigenvalues --- 0.05423 0.05639 0.05693 0.05835 0.06042 Eigenvalues --- 0.06680 0.07540 0.07932 0.09280 0.13092 Eigenvalues --- 0.14890 0.15940 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16017 Eigenvalues --- 0.16020 0.16049 0.16149 0.16212 0.17084 Eigenvalues --- 0.17564 0.19156 0.19712 0.21980 0.22082 Eigenvalues --- 0.22518 0.22798 0.23208 0.23462 0.23789 Eigenvalues --- 0.24273 0.24569 0.24726 0.24881 0.25000 Eigenvalues --- 0.25016 0.25252 0.25509 0.26059 0.27408 Eigenvalues --- 0.27634 0.28663 0.29213 0.29682 0.30304 Eigenvalues --- 0.31379 0.32444 0.33246 0.33452 0.34270 Eigenvalues --- 0.34360 0.34527 0.34617 0.34899 0.35307 Eigenvalues --- 0.35349 0.35381 0.35415 0.35511 0.35600 Eigenvalues --- 0.35669 0.35856 0.35893 0.36043 0.36250 Eigenvalues --- 0.36787 0.39750 0.41420 0.42046 0.42235 Eigenvalues --- 0.43001 0.43424 0.44907 0.45155 0.46132 Eigenvalues --- 0.46723 0.47026 0.47081 0.47504 0.47750 Eigenvalues --- 0.47966 0.48280 0.48543 0.51164 0.52081 Eigenvalues --- 0.52962 0.53216 0.55239 0.57185 0.60961 Eigenvalues --- 0.62679 0.66959 1.22951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.20552933D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31858 0.55175 -0.99766 -0.00650 0.00282 RFO-DIIS coefs: 0.01055 0.12271 -0.00225 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00256957 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000490 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 3.31938 -0.00001 0.00031 -0.00019 0.00013 3.31951 R2 3.23329 -0.00001 -0.00013 0.00005 -0.00007 3.23321 R3 2.56571 -0.00002 0.00006 -0.00005 0.00001 2.56572 R4 2.53872 0.00005 -0.00008 0.00010 0.00002 2.53874 R5 2.66727 0.00001 -0.00015 0.00010 -0.00005 2.66722 R6 1.84051 0.00001 0.00001 0.00000 0.00001 1.84052 R7 2.57175 0.00002 -0.00004 0.00006 0.00002 2.57177 R8 2.73719 0.00003 -0.00001 0.00007 0.00005 2.73724 R9 2.54394 -0.00007 0.00017 -0.00016 0.00002 2.54396 R10 2.45811 -0.00001 0.00000 -0.00001 -0.00001 2.45810 R11 2.60348 -0.00001 0.00009 -0.00004 0.00004 2.60353 R12 2.50969 -0.00003 -0.00003 -0.00001 -0.00004 2.50965 R13 2.50332 0.00002 -0.00005 0.00005 -0.00000 2.50332 R14 2.56136 -0.00000 0.00005 -0.00002 0.00003 2.56139 R15 2.20967 -0.00003 0.00005 -0.00004 0.00001 2.20968 R16 2.94518 -0.00002 0.00017 -0.00012 0.00005 2.94523 R17 2.92159 -0.00002 -0.00000 0.00001 0.00000 2.92160 R18 2.89034 -0.00003 -0.00012 0.00007 -0.00004 2.89030 R19 2.88150 -0.00001 -0.00005 0.00002 -0.00002 2.88147 R20 2.83702 -0.00002 -0.00003 -0.00002 -0.00005 2.83697 R21 2.07127 0.00001 -0.00014 0.00009 -0.00004 2.07123 R22 2.06704 0.00000 0.00001 -0.00000 0.00000 2.06705 R23 2.06123 0.00002 -0.00002 0.00003 0.00001 2.06123 R24 2.63605 -0.00001 -0.00006 0.00005 -0.00002 2.63603 R25 2.63927 -0.00004 0.00013 -0.00011 0.00002 2.63930 R26 2.06155 -0.00001 0.00004 -0.00005 -0.00001 2.06154 R27 2.06542 0.00002 -0.00002 0.00004 0.00002 2.06544 R28 2.06390 0.00001 -0.00001 0.00002 0.00001 2.06392 R29 2.61713 0.00003 -0.00002 0.00005 0.00003 2.61716 R30 2.62860 0.00002 -0.00009 0.00007 -0.00002 2.62858 R31 2.04996 0.00000 -0.00001 -0.00000 -0.00001 2.04995 R32 2.60150 0.00001 -0.00002 0.00001 -0.00001 2.60150 R33 2.76658 -0.00002 -0.00003 -0.00001 -0.00004 2.76654 R34 2.62200 -0.00003 0.00002 -0.00005 -0.00003 2.62197 R35 2.04613 -0.00001 0.00000 -0.00001 -0.00001 2.04612 R36 2.62047 -0.00001 0.00010 -0.00008 0.00002 2.62049 R37 2.04787 -0.00001 0.00002 -0.00002 -0.00000 2.04787 R38 2.04360 0.00001 -0.00006 0.00006 -0.00000 2.04359 R39 2.04229 -0.00000 -0.00002 0.00001 -0.00001 2.04228 R40 2.65385 -0.00002 0.00006 -0.00006 0.00001 2.65386 R41 2.65299 -0.00005 0.00004 -0.00006 -0.00003 2.65296 R42 2.04272 0.00001 -0.00004 0.00004 -0.00000 2.04272 R43 2.61434 0.00002 0.00004 -0.00001 0.00003 2.61436 R44 2.05152 0.00002 -0.00008 0.00007 -0.00000 2.05152 R45 2.61658 0.00003 -0.00002 0.00004 0.00002 2.61660 R46 2.04940 0.00001 -0.00001 0.00002 0.00002 2.04942 R47 2.65452 -0.00003 0.00003 -0.00005 -0.00001 2.65451 R48 2.05000 0.00000 -0.00004 0.00002 -0.00001 2.04999 R49 2.65221 -0.00002 0.00005 -0.00005 0.00001 2.65222 R50 2.05029 -0.00000 -0.00003 0.00001 -0.00002 2.05027 R51 2.69038 0.00004 -0.00009 0.00010 0.00001 2.69039 A1 1.55735 -0.00000 -0.00006 0.00004 -0.00002 1.55733 A2 1.86488 0.00001 0.00010 0.00002 0.00012 1.86500 A3 2.09081 -0.00001 -0.00017 0.00009 -0.00009 2.09072 A4 1.91179 0.00000 -0.00006 0.00001 -0.00005 1.91174 A5 2.26781 0.00001 0.00019 -0.00010 0.00009 2.26790 A6 1.95155 0.00000 -0.00003 0.00003 0.00000 1.95155 A7 1.77980 0.00001 -0.00003 0.00006 0.00003 1.77983 A8 1.78507 0.00001 -0.00013 0.00010 -0.00003 1.78504 A9 1.86431 -0.00001 -0.00016 0.00009 -0.00007 1.86424 A10 1.89828 0.00002 0.00011 0.00001 0.00011 1.89839 A11 1.93346 0.00000 0.00002 0.00004 0.00006 1.93352 A12 1.92272 0.00001 0.00002 -0.00001 0.00002 1.92274 A13 1.91440 0.00002 0.00005 -0.00004 0.00002 1.91442 A14 1.92959 -0.00004 -0.00004 -0.00009 -0.00014 1.92945 A15 1.93775 -0.00003 -0.00008 -0.00003 -0.00011 1.93764 A16 1.95732 0.00001 -0.00002 0.00004 0.00002 1.95734 A17 1.84944 0.00002 0.00002 0.00008 0.00010 1.84954 A18 1.92914 0.00003 -0.00008 0.00015 0.00007 1.92920 A19 1.90802 -0.00001 0.00009 -0.00015 -0.00006 1.90796 A20 1.87905 -0.00001 0.00007 -0.00010 -0.00003 1.87902 A21 1.93280 0.00001 -0.00002 0.00008 0.00006 1.93285 A22 1.90029 -0.00001 -0.00011 0.00004 -0.00007 1.90023 A23 1.87606 0.00000 0.00013 -0.00012 0.00001 1.87607 A24 1.89628 0.00002 -0.00017 0.00025 0.00008 1.89636 A25 1.95764 -0.00003 0.00015 -0.00025 -0.00011 1.95754 A26 1.89983 0.00000 0.00002 -0.00000 0.00002 1.89985 A27 2.14106 -0.00003 -0.00000 -0.00002 -0.00002 2.14104 A28 2.11254 0.00002 0.00003 0.00001 0.00005 2.11258 A29 2.02956 0.00001 -0.00003 0.00000 -0.00003 2.02953 A30 1.92504 0.00000 0.00009 -0.00004 0.00005 1.92509 A31 1.93267 -0.00001 0.00002 -0.00004 -0.00002 1.93265 A32 1.92736 0.00001 -0.00009 0.00010 0.00000 1.92737 A33 1.89532 -0.00000 0.00001 -0.00004 -0.00003 1.89529 A34 1.89198 -0.00000 -0.00002 0.00003 0.00000 1.89198 A35 1.89044 -0.00000 -0.00001 -0.00001 -0.00002 1.89042 A36 1.98673 0.00000 -0.00002 0.00000 -0.00002 1.98672 A37 2.11201 -0.00004 -0.00009 -0.00006 -0.00014 2.11187 A38 2.18443 0.00004 0.00010 0.00006 0.00016 2.18459 A39 2.07737 -0.00001 -0.00005 0.00004 -0.00001 2.07736 A40 2.04513 0.00002 -0.00004 0.00001 -0.00003 2.04510 A41 2.16061 -0.00001 0.00009 -0.00005 0.00004 2.16065 A42 2.13345 -0.00000 -0.00004 0.00003 -0.00001 2.13344 A43 2.05607 0.00001 0.00004 0.00001 0.00005 2.05612 A44 2.09365 -0.00001 -0.00000 -0.00004 -0.00004 2.09360 A45 2.00097 -0.00001 -0.00001 -0.00001 -0.00003 2.00094 A46 2.08134 -0.00002 0.00005 -0.00005 0.00000 2.08134 A47 2.20088 0.00003 -0.00003 0.00006 0.00003 2.20090 A48 2.04561 -0.00000 -0.00004 0.00002 -0.00002 2.04559 A49 2.11320 -0.00001 0.00004 -0.00005 -0.00001 2.11320 A50 2.12437 0.00001 -0.00000 0.00003 0.00003 2.12439 A51 2.06673 0.00000 0.00005 -0.00003 0.00002 2.06676 A52 2.12242 -0.00000 0.00001 -0.00000 0.00001 2.12243 A53 2.09403 0.00000 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0.00029 1.02415 D60 -3.13233 0.00000 0.00013 0.00015 0.00028 -3.13204 D61 1.05241 0.00001 0.00004 0.00025 0.00030 1.05270 D62 -1.04146 0.00001 0.00010 0.00022 0.00032 -1.04114 D63 1.77832 0.00002 0.00044 0.00027 0.00071 1.77903 D64 -1.35758 0.00002 0.00049 0.00037 0.00086 -1.35672 D65 -2.33237 0.00000 0.00027 0.00037 0.00064 -2.33174 D66 0.81491 0.00000 0.00032 0.00047 0.00079 0.81571 D67 -0.24945 0.00000 0.00037 0.00022 0.00059 -0.24886 D68 2.89783 0.00000 0.00043 0.00031 0.00074 2.89858 D69 0.00121 -0.00000 0.00014 -0.00023 -0.00009 0.00112 D70 3.12962 -0.00001 0.00017 -0.00034 -0.00016 3.12946 D71 -3.13177 0.00001 0.00027 -0.00008 0.00018 -3.13159 D72 -0.00337 0.00000 0.00030 -0.00019 0.00011 -0.00325 D73 -3.13238 0.00001 -0.00002 0.00023 0.00021 -3.13217 D74 0.01545 0.00001 -0.00004 0.00027 0.00023 0.01568 D75 0.00075 -0.00000 -0.00015 0.00009 -0.00006 0.00069 D76 -3.13460 0.00000 -0.00017 0.00012 -0.00004 -3.13464 D77 3.13250 -0.00001 -0.00017 0.00002 -0.00016 3.13234 D78 -0.00681 -0.00001 -0.00007 -0.00002 -0.00009 -0.00690 D79 0.00387 -0.00000 -0.00021 0.00012 -0.00009 0.00378 D80 -3.13544 0.00000 -0.00010 0.00008 -0.00002 -3.13546 D81 0.00113 0.00000 -0.00008 0.00007 -0.00001 0.00112 D82 -3.14042 -0.00000 0.00010 -0.00010 -0.00000 -3.14042 D83 3.13636 -0.00000 -0.00007 0.00003 -0.00003 3.13632 D84 -0.00519 -0.00000 0.00011 -0.00013 -0.00002 -0.00522 D85 0.00456 0.00000 0.00000 -0.00005 -0.00005 0.00451 D86 3.13523 -0.00000 -0.00065 -0.00008 -0.00073 3.13450 D87 -3.13411 0.00001 0.00001 0.00015 0.00016 -3.13394 D88 -0.00343 -0.00000 -0.00064 0.00012 -0.00052 -0.00395 D89 -3.12779 -0.00001 -0.00448 -0.00006 -0.00455 -3.13234 D90 0.01349 -0.00001 -0.00445 -0.00006 -0.00452 0.00898 D91 0.01075 -0.00001 -0.00449 -0.00027 -0.00476 0.00599 D92 -3.13115 -0.00001 -0.00446 -0.00027 -0.00473 -3.13588 D93 3.14099 0.00000 -0.00008 0.00008 -0.00000 3.14099 D94 -0.00176 0.00000 -0.00005 0.00005 0.00001 -0.00175 D95 -0.00290 -0.00000 -0.00019 0.00012 -0.00007 -0.00297 D96 3.13754 -0.00000 -0.00015 0.00009 -0.00006 3.13748 D97 3.13980 -0.00000 0.00022 -0.00017 0.00005 3.13985 D98 -0.00062 -0.00000 0.00019 -0.00014 0.00004 -0.00058 D99 -0.00183 0.00000 0.00005 -0.00001 0.00004 -0.00179 D100 3.14093 0.00000 0.00001 0.00002 0.00003 3.14096 D101 3.14078 -0.00000 -0.00021 -0.00006 -0.00027 3.14052 D102 0.00034 -0.00000 -0.00064 -0.00002 -0.00066 -0.00033 D103 -0.00050 -0.00000 -0.00024 -0.00006 -0.00030 -0.00080 D104 -3.14095 -0.00000 -0.00067 -0.00003 -0.00070 3.14154 D105 -3.14039 0.00000 0.00018 0.00005 0.00023 -3.14016 D106 0.00178 0.00000 0.00012 0.00006 0.00018 0.00197 D107 0.00090 0.00000 0.00021 0.00005 0.00026 0.00116 D108 -3.14011 0.00000 0.00015 0.00007 0.00021 -3.13990 D109 -0.00028 0.00000 0.00010 0.00003 0.00013 -0.00014 D110 -3.14106 0.00000 -0.00009 0.00003 -0.00006 -3.14112 D111 3.14018 0.00000 0.00052 0.00000 0.00052 3.14071 D112 -0.00060 0.00000 0.00034 -0.00000 0.00033 -0.00026 D113 -0.00051 -0.00000 -0.00004 -0.00002 -0.00006 -0.00057 D114 3.14119 -0.00000 -0.00007 -0.00002 -0.00008 3.14111 D115 3.14049 -0.00000 0.00002 -0.00004 -0.00001 3.14048 D116 -0.00100 -0.00000 0.00000 -0.00003 -0.00003 -0.00103 D117 0.00067 -0.00000 0.00007 0.00000 0.00007 0.00075 D118 -3.14059 -0.00000 -0.00001 -0.00002 -0.00003 -3.14061 D119 3.14146 0.00000 0.00026 0.00000 0.00026 -3.14146 D120 0.00020 0.00000 0.00018 -0.00001 0.00017 0.00036 D121 -0.00028 -0.00000 -0.00010 -0.00001 -0.00011 -0.00039 D122 3.14098 0.00000 -0.00002 0.00001 -0.00001 3.14097 D123 3.14120 -0.00000 -0.00008 -0.00001 -0.00009 3.14111 D124 -0.00072 0.00000 0.00000 0.00001 0.00001 -0.00071 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.017593 0.000006 NO RMS Displacement 0.002570 0.000004 NO Predicted change in Energy=-1.965548D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757247 -1.455553 2.592260 2 9 0 -3.560743 -1.031882 1.724807 3 9 0 -6.948946 -0.996531 -1.514249 4 8 0 -0.808371 0.392929 -1.200428 5 7 0 -2.251526 1.998015 0.862188 6 7 0 1.599495 -1.025647 0.198548 7 7 0 -2.029656 2.789017 -0.222800 8 7 0 -3.934106 3.410589 0.844164 9 7 0 8.789925 0.594275 -1.733531 10 6 0 -1.522907 -0.146720 -0.109396 11 6 0 -0.842894 -1.502663 0.248478 12 6 0 -1.422276 0.831249 1.083791 13 6 0 -2.986039 -0.387213 -0.484519 14 6 0 -0.757281 -2.410834 -0.973382 15 6 0 0.515438 -1.311009 0.858389 16 6 0 -3.939247 -0.817184 0.438708 17 6 0 -3.440104 -0.172370 -1.787713 18 6 0 2.687846 -0.896096 1.033316 19 6 0 -5.272164 -1.028827 0.127897 20 6 0 -4.767104 -0.372552 -2.153554 21 6 0 -3.393494 2.374321 1.467635 22 6 0 2.414120 -1.092433 2.368119 23 6 0 -5.661919 -0.798711 -1.183687 24 6 0 3.996050 -0.576914 0.458861 25 6 0 -3.067790 3.616038 -0.177830 26 6 0 5.139715 -0.444566 1.263063 27 6 0 4.124816 -0.396537 -0.927422 28 6 0 6.370403 -0.143874 0.707228 29 6 0 5.351300 -0.095753 -1.495315 30 6 0 6.487349 0.033275 -0.681347 31 6 0 7.751583 0.341652 -1.258857 32 1 0 -1.483649 -1.971165 1.004292 33 1 0 -0.381420 1.151311 1.186993 34 1 0 -1.744556 0.372957 2.019664 35 1 0 -0.114564 -1.963662 -1.733025 36 1 0 -1.748014 -2.571873 -1.405971 37 1 0 -0.341053 -3.382293 -0.697928 38 1 0 -1.062998 1.330529 -1.268794 39 1 0 -2.717923 0.156093 -2.527533 40 1 0 -5.976393 -1.357942 0.881631 41 1 0 -5.108160 -0.203704 -3.168219 42 1 0 -3.774184 1.874786 2.347984 43 1 0 3.087417 -1.053172 3.212574 44 1 0 -3.191368 4.399886 -0.911848 45 1 0 5.069172 -0.578690 2.338049 46 1 0 3.242975 -0.496575 -1.550719 47 1 0 7.247281 -0.044445 1.338105 48 1 0 5.440313 0.041288 -2.567895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424592 0.000000 3 F 8.744114 4.687499 0.000000 4 O 4.500281 4.261765 6.303630 0.000000 5 N 4.896222 3.411515 6.056444 2.985529 0.000000 6 N 2.573724 5.381223 8.718392 3.125269 4.940983 7 N 5.805838 4.553753 6.340160 2.861560 1.360922 8 N 6.981688 4.544280 5.837301 4.801754 2.196990 9 N 9.350838 12.928399 15.820582 9.615198 11.428994 10 C 3.769760 2.881075 5.669011 1.411430 2.464700 11 C 2.838306 3.128560 6.375520 2.386167 3.823040 12 C 3.500751 2.907783 6.374533 2.405548 1.448484 13 C 4.961865 2.372131 4.139595 2.421443 2.835920 14 C 3.990007 4.128091 6.374127 2.813406 5.004002 15 C 1.756608 4.176583 7.838707 2.982382 4.313438 16 C 5.205992 1.357723 3.592282 3.735442 3.309544 17 C 6.200683 3.618164 3.614692 2.755083 3.625640 18 C 2.543720 6.288201 9.968346 4.344506 5.727352 19 C 6.527555 2.340746 2.347187 4.869424 4.338803 20 C 7.363022 4.114815 2.357646 4.143185 4.587202 21 C 5.758591 3.419990 5.735461 4.210384 1.346203 22 C 1.710942 6.009701 10.136517 5.032422 5.795425 23 C 7.476290 3.595643 1.343444 4.997721 4.861899 24 C 3.976587 7.675594 11.129339 5.174582 6.769427 25 C 6.930032 5.046404 6.174560 4.066831 2.089480 26 C 4.689870 8.732475 12.415871 6.492296 7.794700 27 C 4.984997 8.155109 11.105519 5.003411 7.042324 28 C 6.064765 10.022560 13.530227 7.447289 8.885345 29 C 6.297828 9.522082 12.333199 6.186058 8.230714 30 C 6.765145 10.386930 13.501417 7.323000 9.089040 31 C 8.184240 11.779541 14.763519 8.560307 10.358792 32 H 2.794479 2.390756 6.096099 3.302383 4.045271 33 H 3.172865 3.894056 7.419052 2.541104 2.078390 34 H 3.151243 2.314962 6.438145 3.353481 2.058539 35 H 4.441432 4.970007 6.905938 2.513673 5.195828 36 H 4.848541 3.931836 5.435358 3.116927 5.126592 37 H 3.967861 4.664813 7.072657 3.837081 5.918748 38 H 5.097380 4.558659 6.334023 0.973962 2.529668 39 H 6.394254 4.494889 4.500760 2.337454 3.885925 40 H 6.948215 2.579268 2.610884 5.840289 5.013727 41 H 8.315843 5.198277 2.598592 4.766169 5.408522 42 H 5.628916 2.980373 5.765451 4.856251 2.131023 43 H 2.444667 6.812631 11.093901 6.061597 6.583188 44 H 7.883940 6.049173 6.603302 4.670938 3.130414 45 H 4.407517 8.663538 12.627349 6.928952 7.900012 46 H 4.925724 7.570087 10.204241 4.162611 6.498819 47 H 6.759043 10.859924 14.511211 8.457480 9.727562 48 H 7.127330 10.029855 12.477218 6.406221 8.646308 6 7 8 9 10 6 N 0.000000 7 N 5.282038 0.000000 8 N 7.121639 2.269734 0.000000 9 N 7.619670 11.142824 13.284469 0.000000 10 C 3.258333 2.981309 4.402000 10.466203 0.000000 11 C 2.489035 4.477614 5.835279 10.055680 1.558549 12 C 3.655518 2.430832 3.608283 10.596344 1.546042 13 C 4.679882 3.327401 4.133706 11.882621 1.529480 14 C 2.974316 5.405623 6.876384 10.037812 2.541431 15 C 1.300769 4.945370 6.487845 8.877798 2.539100 16 C 5.547864 4.133862 4.247173 12.990099 2.566834 17 C 5.483691 3.634299 4.473076 12.254154 2.548146 18 C 1.377726 6.116592 7.901491 6.863820 4.426940 19 C 6.872022 5.021233 4.691679 14.277315 3.858931 20 C 6.818541 4.606186 4.898199 13.597949 3.841145 21 C 6.172544 2.211243 1.324699 12.722096 3.513085 22 C 2.318429 6.444040 7.930928 7.766557 4.746855 23 C 7.395283 5.195039 4.981539 14.529231 4.325577 24 C 2.452061 6.935653 8.884594 5.399954 5.564788 25 C 6.593212 1.328047 1.355427 12.335180 4.068131 26 C 3.742193 8.003982 9.867721 4.835577 6.809030 27 C 2.835637 6.965757 9.087296 4.836813 5.712123 28 C 4.878304 8.945825 10.901186 3.515146 7.935442 29 C 4.220180 8.026188 10.197370 3.515257 7.012709 30 C 5.078056 8.963468 11.060749 2.593004 8.032667 31 C 6.468518 10.135859 12.263621 1.169311 9.358201 32 H 3.324004 4.946030 5.915544 10.937253 2.137860 33 H 3.104866 2.717771 4.224151 9.641230 2.160671 34 H 4.056505 3.308666 3.924683 11.185292 2.202746 35 H 2.747516 5.341939 7.079081 9.264608 2.814406 36 H 4.021332 5.497123 6.755143 11.008177 2.759194 37 H 3.181693 6.415776 7.837813 10.013008 3.494579 38 H 3.846235 2.038557 4.127287 9.891317 1.933387 39 H 5.241004 3.566202 4.841403 11.543527 2.714249 40 H 7.613875 5.830418 5.187604 15.122645 4.720459 41 H 7.550056 5.206636 5.526367 13.994709 4.713140 42 H 6.473716 3.238537 2.155398 13.272351 3.897877 43 H 3.361402 7.262826 8.650799 7.726359 5.754323 44 H 7.322688 2.102205 2.148009 12.597986 4.909106 45 H 4.100719 8.263943 9.960173 5.638938 7.045005 46 H 2.457821 6.352883 8.515391 5.656150 4.991337 47 H 5.844556 9.824789 11.713438 3.496092 8.889427 48 H 4.852158 8.297585 10.529675 3.495978 7.386880 11 12 13 14 15 11 C 0.000000 12 C 2.545698 0.000000 13 C 2.524794 2.527766 0.000000 14 C 1.524810 3.896830 3.049818 0.000000 15 C 1.501262 2.897380 3.862271 2.486929 0.000000 16 C 3.177023 3.077110 1.394930 3.828659 4.501579 17 C 3.558265 3.650262 1.396656 3.587672 4.893328 18 C 3.667426 4.458628 5.895401 4.264994 2.218583 19 C 4.456175 4.381239 2.452160 4.848394 5.840341 20 C 4.737757 4.808057 2.440919 4.650385 6.152865 21 C 4.798220 2.532609 3.406316 5.983803 5.406717 22 C 3.907595 4.479730 6.147893 4.791826 2.435581 23 C 5.076382 5.076692 2.796159 5.167073 6.526275 24 C 4.931191 5.633091 7.048086 5.292329 3.579550 25 C 5.597590 3.471953 4.015814 6.503426 6.179731 26 C 6.159591 6.687269 8.311751 6.606244 4.722120 27 C 5.223447 6.026829 7.124641 5.281513 4.129527 28 C 7.354483 7.862475 9.435173 7.665993 5.972075 29 C 6.586975 7.307013 8.403444 6.553379 5.513831 30 C 7.546929 8.143380 9.484758 7.651381 6.312021 31 C 8.918441 9.480896 10.790151 8.947538 7.718537 32 H 1.096046 2.804213 2.642468 2.152235 2.110319 33 H 2.852604 1.093833 3.456161 4.182986 2.641090 34 H 2.732773 1.090759 2.896562 4.205060 3.048258 35 H 2.160865 4.178049 3.505614 1.090920 2.745593 36 H 2.167869 4.229215 2.674794 1.092986 3.440976 37 H 2.163454 4.700797 4.001499 1.092178 2.728720 38 H 3.221419 2.431670 2.695146 3.765439 3.740868 39 H 3.738107 3.895664 2.130956 3.584497 4.906270 40 H 5.174422 5.057016 3.427958 5.638154 6.492042 41 H 5.617261 5.721579 3.426270 5.349662 7.004610 42 H 4.940400 2.866814 3.709566 6.204814 5.546985 43 H 4.943203 5.331050 7.141349 5.843559 3.496247 44 H 6.457692 4.455046 4.810519 7.232875 7.034805 45 H 6.338182 6.760176 8.537563 6.947654 4.843778 46 H 4.576423 5.519812 6.320550 4.472109 3.729150 47 H 8.292443 8.717380 10.400013 8.661165 6.866733 48 H 7.056516 7.813704 8.690654 6.853141 6.150001 16 17 18 19 20 16 C 0.000000 17 C 2.371050 0.000000 18 C 6.654183 6.784817 0.000000 19 C 1.384942 2.785592 8.012437 0.000000 20 C 2.757329 1.390986 8.124440 2.427097 0.000000 21 C 3.397387 4.133412 6.918595 4.111656 4.748170 22 C 6.645574 7.238051 1.376653 8.006347 8.516674 23 C 2.366454 2.386130 8.639628 1.387485 1.386704 24 C 7.938959 7.778633 1.463993 9.285125 9.146548 25 C 4.559936 4.133083 7.413068 5.150487 4.764452 26 C 9.123922 9.110138 2.503662 10.489861 10.479672 27 C 8.189772 7.616979 2.481721 9.477168 8.976092 28 C 10.335102 10.122825 3.772718 11.690515 11.501323 29 C 9.517099 8.796599 3.758791 10.787188 10.143569 30 C 10.521013 9.991029 4.270834 11.835078 11.357588 31 C 11.870136 11.215960 5.694516 13.168875 12.570923 32 H 2.771555 3.854694 4.307899 4.001113 4.827901 33 H 4.134372 4.467276 3.692679 5.458394 5.719759 34 H 2.955085 4.203378 4.714824 4.241203 5.206470 35 H 4.545222 3.777689 4.079931 5.562175 4.935039 36 H 3.359059 2.960829 5.332467 4.141663 3.809305 37 H 4.562754 4.592967 4.283995 5.525996 5.546829 38 H 3.975053 2.859828 4.932180 5.023384 4.171773 39 H 3.352236 1.084789 6.558131 3.870335 2.149062 40 H 2.153733 3.868299 8.677865 1.082760 3.412582 41 H 3.840916 2.165454 8.883131 3.401780 1.083686 42 H 3.304433 4.626710 7.152899 3.950152 5.128378 43 H 7.558045 8.269656 2.221147 8.910579 9.536880 44 H 5.440693 4.662032 8.148389 5.906074 5.176963 45 H 9.209560 9.465452 2.733823 10.584452 10.815236 46 H 7.459553 6.695134 2.673017 8.695323 8.033689 47 H 11.249197 11.135856 4.648296 12.616263 12.515781 48 H 9.887000 8.917182 4.628551 11.098180 10.224202 21 22 23 24 25 21 C 0.000000 22 C 6.823316 0.000000 23 C 4.716290 8.827457 0.000000 24 C 8.020772 2.532495 9.799160 0.000000 25 C 2.086983 7.661781 5.218359 8.239178 0.000000 26 C 8.989084 3.011603 11.080943 1.404360 9.269726 27 C 8.362951 3.777744 9.798347 1.403886 8.270201 28 C 10.112033 4.394372 12.197588 2.426265 10.198027 29 C 9.557811 4.954444 11.040030 2.426318 9.294850 30 C 10.379291 5.211301 12.188079 2.806951 10.217162 31 C 11.652392 6.610603 13.462099 4.230643 11.355574 32 H 4.769218 4.221943 4.860025 5.680541 5.926530 33 H 3.262990 3.774187 6.107895 4.762266 3.892841 34 H 2.651262 4.423050 5.194228 6.024361 4.134913 35 H 6.309810 4.896188 5.694913 4.860512 6.501787 36 H 5.952315 5.809979 4.302577 6.360168 6.445183 37 H 6.866270 4.715409 5.934852 5.293276 7.528760 38 H 3.742827 5.584642 5.068628 5.676010 3.230007 39 H 4.619339 7.201673 3.374120 7.384666 4.196991 40 H 4.576522 8.525306 2.162677 10.011911 5.858576 41 H 5.574713 9.382195 2.144540 9.807224 5.262696 42 H 1.081422 6.862936 4.814959 8.363979 3.148124 43 H 7.536228 1.080729 9.795037 2.938600 8.436998 44 H 3.131406 8.505601 5.762199 8.849089 1.080959 45 H 9.005255 2.704467 11.296343 2.164011 9.493974 46 H 7.835511 4.049610 8.917575 2.147554 7.656642 47 H 10.912988 5.051599 13.174817 3.409852 11.049791 48 H 9.988227 5.899780 11.219679 3.410178 9.533051 26 27 28 29 30 26 C 0.000000 27 C 2.414654 0.000000 28 C 1.383460 2.789011 0.000000 29 C 2.788384 1.384643 2.427361 0.000000 30 C 2.413541 2.413888 1.404706 1.403495 0.000000 31 C 3.714845 3.715940 2.451302 2.451243 1.423693 32 H 6.801943 6.137252 8.069287 7.515433 8.390231 33 H 5.747655 5.212748 6.891647 6.450893 7.205601 34 H 6.973806 6.612637 8.236636 7.932587 8.670358 35 H 6.236316 4.590993 7.163886 5.781112 6.977036 36 H 7.687001 6.281022 8.733241 7.519269 8.667934 37 H 6.520318 5.376931 7.583236 6.621182 7.635015 38 H 6.930722 5.478385 7.831601 6.574862 7.683469 39 H 8.744821 7.049031 9.651494 8.138874 9.389384 40 H 11.160090 10.306862 12.407569 11.643007 12.638167 41 H 11.167508 9.502958 12.115284 10.592949 11.861557 42 H 9.274375 8.847677 10.472808 10.095961 10.856660 43 H 2.895327 4.318210 4.228661 5.310935 5.282284 44 H 9.879570 8.748284 10.709558 9.671008 10.620640 45 H 1.085616 3.404158 2.131161 3.873952 3.391531 46 H 3.393773 1.084505 3.873439 2.146803 3.400369 47 H 2.146523 3.873805 1.084807 3.409639 2.159102 48 H 3.873326 2.147876 3.409660 1.084957 2.157640 31 32 33 34 35 31 C 0.000000 32 H 9.785729 0.000000 33 H 8.531323 3.316345 0.000000 34 H 10.046210 2.567871 1.776884 0.000000 35 H 8.210698 3.060614 4.277940 4.711618 0.000000 36 H 9.937435 2.498020 4.738475 4.517412 1.773428 37 H 8.925982 2.488847 4.910002 4.843246 1.770659 38 H 8.869882 4.030515 2.554908 3.492194 3.459297 39 H 10.547726 4.303771 4.499712 4.655263 3.449940 40 H 13.997415 4.536059 6.139489 4.711643 6.447043 41 H 13.012151 5.802659 6.568563 6.209710 5.485731 42 H 12.173870 4.673692 3.658164 2.546109 6.691871 43 H 6.610119 5.158864 4.582090 5.177340 5.961596 44 H 11.676381 6.868639 4.780605 5.186828 7.115885 45 H 4.580403 6.830620 5.833248 6.887227 6.735199 46 H 4.595144 5.571667 4.831856 6.195094 3.668603 47 H 2.673500 8.947224 7.723324 9.027285 8.204388 48 H 2.673157 8.046847 7.015975 8.531005 5.964351 36 37 38 39 40 36 H 0.000000 37 H 1.771339 0.000000 38 H 3.964444 4.801852 0.000000 39 H 3.104904 4.638657 2.387992 0.000000 40 H 4.958421 6.192742 5.999472 4.953012 0.000000 41 H 4.472620 6.239477 4.724937 2.500633 4.299695 42 H 6.162006 6.978599 4.552782 5.276387 4.177373 43 H 6.857026 5.698354 6.556724 8.253068 9.363698 44 H 7.136726 8.290499 3.752109 4.565564 6.642704 45 H 8.028978 6.807928 7.365999 9.211550 11.168388 46 H 5.407198 4.679730 4.686064 6.075562 9.573663 47 H 9.738233 8.536361 8.817437 10.690588 13.296586 48 H 7.736325 6.974372 6.755949 8.159144 12.008257 41 42 43 44 45 41 H 0.000000 42 H 6.043849 0.000000 43 H 10.421306 7.510128 0.000000 44 H 5.473422 4.164410 9.282772 0.000000 45 H 11.577465 9.177395 2.217494 10.177651 0.000000 46 H 8.511377 8.370410 4.798225 8.110750 4.297006 47 H 13.152538 11.232808 4.672861 11.566320 2.455497 48 H 10.568382 10.603515 6.336227 9.810494 4.958872 46 47 48 46 H 0.000000 47 H 4.958245 0.000000 48 H 2.480370 4.304569 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936281 0.0606153 0.0594546 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4168901676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= 0.000065 -0.000162 0.000067 Rot= 1.000000 -0.000116 -0.000005 0.000009 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2798 2580. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1353 250. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674542 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000024621 -0.000014474 -0.000037288 2 9 -0.000003996 -0.000000728 -0.000020346 3 9 -0.000045792 -0.000002466 -0.000013222 4 8 -0.000026087 0.000018064 -0.000029685 5 7 -0.000086522 0.000020900 0.000031010 6 7 0.000008923 0.000010552 0.000025703 7 7 -0.000014259 0.000008936 -0.000005085 8 7 0.000013513 0.000005932 -0.000000541 9 7 -0.000034080 0.000002687 0.000025801 10 6 0.000036846 -0.000038118 0.000022075 11 6 0.000005524 0.000055789 0.000006957 12 6 0.000026113 0.000001433 -0.000025305 13 6 -0.000012150 0.000006364 -0.000055096 14 6 0.000010005 0.000002064 -0.000001503 15 6 0.000015795 -0.000001327 -0.000001285 16 6 0.000029407 -0.000001905 0.000048537 17 6 0.000040288 0.000003590 0.000061191 18 6 -0.000002055 0.000007120 -0.000012906 19 6 -0.000037732 0.000005717 -0.000040113 20 6 -0.000042564 -0.000010976 -0.000006325 21 6 0.000097312 -0.000031749 0.000003678 22 6 -0.000005266 -0.000008313 0.000013455 23 6 0.000074751 0.000013832 0.000014361 24 6 0.000003732 -0.000002974 -0.000015227 25 6 0.000008966 -0.000003464 -0.000015841 26 6 -0.000004461 0.000004987 -0.000032162 27 6 -0.000011842 -0.000010769 0.000035431 28 6 -0.000035416 -0.000004468 -0.000028860 29 6 0.000020730 0.000004486 0.000033111 30 6 -0.000006320 0.000005315 0.000020839 31 6 0.000066163 0.000002840 -0.000043181 32 1 -0.000004737 -0.000021086 0.000012696 33 1 -0.000002129 0.000003337 0.000023128 34 1 -0.000021418 -0.000024010 -0.000001018 35 1 -0.000008983 0.000000394 0.000005306 36 1 -0.000013520 0.000005166 -0.000012376 37 1 -0.000002136 -0.000009149 -0.000007158 38 1 0.000002602 0.000000847 0.000002873 39 1 0.000004295 0.000002222 -0.000005759 40 1 0.000007916 -0.000002617 -0.000001507 41 1 0.000004584 0.000007662 0.000004709 42 1 -0.000026578 -0.000020052 0.000003666 43 1 0.000006067 -0.000005022 -0.000004840 44 1 -0.000005084 0.000011017 0.000002942 45 1 -0.000007160 -0.000005726 0.000019315 46 1 -0.000010869 0.000002581 -0.000000282 47 1 0.000007972 0.000000153 -0.000000530 48 1 0.000004271 0.000005404 0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097312 RMS 0.000023517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073640 RMS 0.000012786 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= -2.47D-07 DEPred=-1.97D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.01D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00087 0.00315 0.00447 0.00511 0.00718 Eigenvalues --- 0.00971 0.01063 0.01279 0.01508 0.01575 Eigenvalues --- 0.01730 0.01760 0.01801 0.01956 0.02031 Eigenvalues --- 0.02042 0.02116 0.02125 0.02137 0.02160 Eigenvalues --- 0.02170 0.02172 0.02191 0.02207 0.02212 Eigenvalues --- 0.02233 0.02241 0.02259 0.02260 0.02271 Eigenvalues --- 0.02277 0.02378 0.02456 0.02561 0.02704 Eigenvalues --- 0.02834 0.02998 0.03933 0.04854 0.05008 Eigenvalues --- 0.05424 0.05644 0.05686 0.05835 0.06044 Eigenvalues --- 0.06834 0.07571 0.07781 0.09279 0.12810 Eigenvalues --- 0.14900 0.15922 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16017 Eigenvalues --- 0.16026 0.16074 0.16130 0.16227 0.17061 Eigenvalues --- 0.17333 0.19102 0.19536 0.21982 0.22319 Eigenvalues --- 0.22581 0.22858 0.23322 0.23557 0.23795 Eigenvalues --- 0.24256 0.24518 0.24707 0.24886 0.25001 Eigenvalues --- 0.25034 0.25206 0.25537 0.25930 0.27235 Eigenvalues --- 0.27715 0.28662 0.29161 0.29860 0.30867 Eigenvalues --- 0.31700 0.32408 0.33386 0.33704 0.34350 Eigenvalues --- 0.34428 0.34533 0.34643 0.34910 0.35337 Eigenvalues --- 0.35367 0.35398 0.35449 0.35511 0.35617 Eigenvalues --- 0.35680 0.35842 0.35911 0.36178 0.36559 Eigenvalues --- 0.36604 0.39614 0.41420 0.41983 0.42233 Eigenvalues --- 0.43016 0.43707 0.44960 0.45332 0.46085 Eigenvalues --- 0.46715 0.47029 0.47061 0.47531 0.47904 Eigenvalues --- 0.48166 0.48489 0.48934 0.51162 0.51812 Eigenvalues --- 0.52878 0.53127 0.55189 0.56491 0.60828 Eigenvalues --- 0.62223 0.66841 1.23578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.23761833D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58329 -0.12793 -0.42469 -0.07581 -0.14634 RFO-DIIS coefs: 0.04561 0.14587 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00251308 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000402 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 3.31951 -0.00003 0.00021 -0.00016 0.00005 3.31956 R2 3.23321 0.00001 -0.00013 0.00007 -0.00005 3.23316 R3 2.56572 -0.00002 0.00001 -0.00003 -0.00001 2.56571 R4 2.53874 0.00005 0.00001 0.00005 0.00006 2.53880 R5 2.66722 0.00002 -0.00010 0.00007 -0.00003 2.66718 R6 1.84052 -0.00000 0.00002 -0.00001 0.00001 1.84053 R7 2.57177 0.00002 0.00000 0.00002 0.00003 2.57180 R8 2.73724 0.00001 0.00007 -0.00002 0.00005 2.73729 R9 2.54396 -0.00007 0.00005 -0.00009 -0.00004 2.54391 R10 2.45810 -0.00001 0.00000 -0.00002 -0.00001 2.45808 R11 2.60353 -0.00002 0.00007 -0.00005 0.00002 2.60355 R12 2.50965 -0.00002 -0.00006 0.00002 -0.00004 2.50961 R13 2.50332 0.00002 0.00000 0.00001 0.00001 2.50333 R14 2.56139 -0.00000 0.00004 -0.00002 0.00003 2.56141 R15 2.20968 -0.00004 0.00003 -0.00003 -0.00000 2.20967 R16 2.94523 -0.00003 0.00007 -0.00008 -0.00001 2.94522 R17 2.92160 -0.00002 -0.00001 -0.00003 -0.00004 2.92155 R18 2.89030 -0.00002 -0.00010 0.00006 -0.00005 2.89025 R19 2.88147 0.00000 -0.00004 0.00003 -0.00001 2.88147 R20 2.83697 -0.00001 -0.00007 0.00001 -0.00006 2.83692 R21 2.07123 0.00002 -0.00009 0.00008 -0.00002 2.07121 R22 2.06705 0.00000 0.00001 -0.00001 -0.00000 2.06704 R23 2.06123 0.00001 -0.00000 0.00002 0.00002 2.06125 R24 2.63603 0.00000 -0.00003 0.00003 0.00000 2.63604 R25 2.63930 -0.00005 0.00005 -0.00007 -0.00002 2.63927 R26 2.06154 -0.00001 0.00001 -0.00002 -0.00001 2.06153 R27 2.06544 0.00002 0.00002 0.00001 0.00003 2.06547 R28 2.06392 0.00001 0.00001 0.00000 0.00002 2.06393 R29 2.61716 0.00002 0.00004 0.00000 0.00004 2.61720 R30 2.62858 0.00002 -0.00004 0.00005 0.00001 2.62859 R31 2.04995 0.00001 -0.00001 0.00001 0.00000 2.04995 R32 2.60150 0.00001 -0.00001 0.00001 0.00000 2.60150 R33 2.76654 -0.00001 -0.00006 0.00002 -0.00004 2.76651 R34 2.62197 -0.00002 -0.00004 -0.00000 -0.00004 2.62193 R35 2.04612 -0.00000 -0.00001 0.00000 -0.00001 2.04611 R36 2.62049 -0.00002 0.00005 -0.00005 -0.00000 2.62049 R37 2.04787 -0.00001 -0.00000 -0.00001 -0.00001 2.04786 R38 2.04359 0.00002 -0.00002 0.00003 0.00001 2.04360 R39 2.04228 0.00000 -0.00002 0.00001 -0.00001 2.04227 R40 2.65386 -0.00002 0.00002 -0.00003 -0.00000 2.65385 R41 2.65296 -0.00004 -0.00004 -0.00000 -0.00004 2.65292 R42 2.04272 0.00001 -0.00001 0.00002 0.00000 2.04272 R43 2.61436 0.00000 0.00005 -0.00004 0.00002 2.61438 R44 2.05152 0.00002 -0.00003 0.00005 0.00002 2.05153 R45 2.61660 0.00002 0.00003 -0.00000 0.00003 2.61662 R46 2.04942 0.00001 0.00002 0.00000 0.00002 2.04944 R47 2.65451 -0.00002 -0.00002 -0.00001 -0.00002 2.65449 R48 2.04999 0.00001 -0.00003 0.00003 -0.00000 2.04999 R49 2.65222 -0.00002 0.00002 -0.00003 -0.00000 2.65222 R50 2.05027 0.00000 -0.00004 0.00003 -0.00001 2.05026 R51 2.69039 0.00004 -0.00002 0.00005 0.00003 2.69042 A1 1.55733 0.00000 -0.00004 0.00003 -0.00002 1.55731 A2 1.86500 0.00000 0.00013 -0.00004 0.00009 1.86509 A3 2.09072 -0.00001 -0.00012 0.00004 -0.00007 2.09065 A4 1.91174 0.00001 -0.00006 0.00006 -0.00001 1.91174 A5 2.26790 -0.00001 0.00017 -0.00011 0.00006 2.26796 A6 1.95155 0.00001 -0.00002 0.00001 -0.00001 1.95155 A7 1.77983 0.00000 0.00003 -0.00003 -0.00000 1.77983 A8 1.78504 0.00002 -0.00007 0.00004 -0.00003 1.78501 A9 1.86424 0.00001 -0.00013 0.00014 0.00001 1.86425 A10 1.89839 0.00001 0.00019 -0.00003 0.00016 1.89856 A11 1.93352 -0.00001 0.00005 -0.00009 -0.00004 1.93348 A12 1.92274 -0.00000 0.00001 0.00003 0.00004 1.92278 A13 1.91442 0.00001 0.00006 -0.00001 0.00006 1.91448 A14 1.92945 -0.00002 -0.00018 -0.00004 -0.00022 1.92923 A15 1.93764 -0.00002 -0.00014 0.00002 -0.00012 1.93752 A16 1.95734 -0.00000 0.00000 0.00005 0.00005 1.95740 A17 1.84954 0.00001 0.00013 -0.00001 0.00013 1.84967 A18 1.92920 0.00002 0.00006 0.00005 0.00011 1.92931 A19 1.90796 -0.00001 -0.00005 -0.00006 -0.00011 1.90786 A20 1.87902 -0.00001 -0.00001 -0.00006 -0.00007 1.87895 A21 1.93285 -0.00001 0.00008 -0.00008 -0.00000 1.93285 A22 1.90023 -0.00000 -0.00008 0.00005 -0.00003 1.90020 A23 1.87607 0.00001 0.00001 -0.00002 -0.00002 1.87605 A24 1.89636 0.00002 0.00008 0.00012 0.00020 1.89656 A25 1.95754 -0.00002 -0.00012 -0.00007 -0.00019 1.95735 A26 1.89985 -0.00000 0.00003 0.00000 0.00003 1.89988 A27 2.14104 -0.00001 -0.00002 0.00002 0.00000 2.14104 A28 2.11258 -0.00001 0.00005 -0.00005 -0.00000 2.11258 A29 2.02953 0.00001 -0.00003 0.00003 -0.00000 2.02952 A30 1.92509 -0.00000 0.00010 -0.00005 0.00005 1.92514 A31 1.93265 -0.00000 -0.00001 -0.00003 -0.00004 1.93261 A32 1.92737 0.00001 -0.00003 0.00006 0.00003 1.92740 A33 1.89529 -0.00000 -0.00004 -0.00001 -0.00005 1.89524 A34 1.89198 0.00000 -0.00001 0.00003 0.00002 1.89200 A35 1.89042 -0.00000 -0.00002 0.00000 -0.00002 1.89040 A36 1.98672 0.00001 -0.00001 0.00002 0.00000 1.98672 A37 2.11187 -0.00003 -0.00020 0.00000 -0.00020 2.11167 A38 2.18459 0.00003 0.00021 -0.00002 0.00019 2.18478 A39 2.07736 0.00001 -0.00002 0.00005 0.00003 2.07738 A40 2.04510 0.00001 -0.00004 0.00002 -0.00002 2.04508 A41 2.16065 -0.00002 0.00006 -0.00006 -0.00000 2.16065 A42 2.13344 0.00000 -0.00002 0.00002 0.00001 2.13345 A43 2.05612 0.00000 0.00008 -0.00004 0.00005 2.05617 A44 2.09360 -0.00000 -0.00006 0.00001 -0.00005 2.09355 A45 2.00094 -0.00000 -0.00003 0.00001 -0.00002 2.00092 A46 2.08134 -0.00002 -0.00000 -0.00001 -0.00002 2.08132 A47 2.20090 0.00002 0.00003 0.00001 0.00004 2.20094 A48 2.04559 0.00000 -0.00004 0.00003 -0.00001 2.04558 A49 2.11320 -0.00001 0.00000 -0.00004 -0.00004 2.11316 A50 2.12439 0.00001 0.00003 0.00001 0.00005 2.12444 A51 2.06676 -0.00000 0.00004 -0.00004 -0.00000 2.06675 A52 2.12243 -0.00000 0.00000 -0.00000 0.00000 2.12243 A53 2.09400 0.00000 -0.00004 0.00004 0.00000 2.09401 A54 1.93177 -0.00001 0.00007 -0.00004 0.00002 1.93179 A55 2.13604 0.00002 0.00002 0.00004 0.00006 2.13610 A56 2.21533 -0.00001 -0.00009 0.00000 -0.00008 2.21525 A57 1.92820 -0.00001 0.00010 -0.00006 0.00004 1.92823 A58 2.10443 0.00001 -0.00012 0.00009 -0.00003 2.10439 A59 2.25050 -0.00000 0.00002 -0.00003 -0.00001 2.25049 A60 2.06836 -0.00000 0.00005 -0.00003 0.00001 2.06837 A61 2.08443 -0.00000 -0.00004 0.00001 -0.00003 2.08440 A62 2.13040 0.00001 -0.00001 0.00002 0.00001 2.13041 A63 2.12181 0.00002 0.00005 -0.00002 0.00003 2.12184 A64 2.09144 -0.00001 -0.00003 0.00002 -0.00001 2.09144 A65 2.06993 -0.00001 -0.00003 0.00000 -0.00003 2.06990 A66 2.01613 -0.00002 0.00005 -0.00003 0.00001 2.01615 A67 2.11524 0.00002 -0.00002 0.00004 0.00001 2.11526 A68 2.15178 0.00001 -0.00002 -0.00001 -0.00003 2.15175 A69 2.11163 0.00000 0.00000 -0.00000 0.00000 2.11163 A70 2.09726 -0.00001 0.00003 -0.00002 0.00001 2.09727 A71 2.07430 0.00000 -0.00004 0.00003 -0.00001 2.07429 A72 2.11081 -0.00000 0.00005 -0.00003 0.00002 2.11083 A73 2.07269 -0.00001 0.00001 0.00000 0.00001 2.07270 A74 2.09968 0.00001 -0.00006 0.00003 -0.00003 2.09965 A75 2.09281 0.00002 -0.00001 0.00004 0.00003 2.09284 A76 2.10056 -0.00000 -0.00001 -0.00000 -0.00002 2.10055 A77 2.08981 -0.00002 0.00003 -0.00004 -0.00001 2.08980 A78 2.09335 0.00002 -0.00005 0.00005 0.00000 2.09335 A79 2.10084 -0.00000 0.00003 -0.00003 0.00000 2.10084 A80 2.08900 -0.00001 0.00002 -0.00002 -0.00000 2.08900 A81 2.08784 -0.00003 0.00003 -0.00006 -0.00003 2.08781 A82 2.09697 0.00002 -0.00001 0.00004 0.00002 2.09699 A83 2.09837 0.00001 -0.00001 0.00002 0.00001 2.09838 A84 3.14185 -0.00001 -0.00003 -0.00005 -0.00009 3.14177 A85 3.14231 -0.00001 0.00015 -0.00077 -0.00061 3.14170 D1 0.00786 0.00000 0.00001 0.00018 0.00019 0.00805 D2 -3.12851 0.00000 0.00024 0.00007 0.00031 -3.12820 D3 -0.00662 -0.00000 0.00008 -0.00019 -0.00011 -0.00673 D4 -3.13773 0.00000 0.00055 -0.00004 0.00051 -3.13722 D5 -2.87529 0.00000 0.00162 -0.00054 0.00108 -2.87422 D6 -0.80038 0.00001 0.00166 -0.00044 0.00122 -0.79916 D7 1.32372 -0.00001 0.00159 -0.00057 0.00102 1.32474 D8 3.00332 0.00000 -0.00016 -0.00001 -0.00017 3.00315 D9 0.01647 0.00000 -0.00008 0.00004 -0.00004 0.01643 D10 -1.03693 -0.00001 -0.00037 0.00006 -0.00031 -1.03724 D11 1.04704 0.00001 -0.00028 0.00019 -0.00008 1.04696 D12 3.10237 0.00001 -0.00028 0.00021 -0.00007 3.10231 D13 1.91405 -0.00001 -0.00049 0.00002 -0.00047 1.91358 D14 -2.28516 0.00001 -0.00040 0.00015 -0.00025 -2.28541 D15 -0.22983 0.00001 -0.00040 0.00017 -0.00023 -0.23006 D16 -0.02332 -0.00000 0.00009 -0.00014 -0.00005 -0.02337 D17 3.12836 -0.00001 0.00072 -0.00059 0.00013 3.12849 D18 -2.98955 -0.00000 0.00021 -0.00011 0.00011 -2.98944 D19 0.16213 -0.00001 0.00084 -0.00055 0.00029 0.16242 D20 -0.00669 -0.00000 -0.00009 -0.00012 -0.00021 -0.00690 D21 3.12942 -0.00000 -0.00034 0.00000 -0.00033 3.12909 D22 0.00143 0.00000 0.00016 -0.00003 0.00013 0.00155 D23 3.14012 -0.00000 0.00000 -0.00007 -0.00007 3.14005 D24 -0.00498 0.00000 0.00005 0.00008 0.00013 -0.00486 D25 3.12792 -0.00000 0.00008 -0.00010 -0.00002 3.12790 D26 0.01865 0.00000 -0.00006 0.00018 0.00012 0.01876 D27 -3.13361 0.00001 -0.00072 0.00064 -0.00007 -3.13368 D28 -0.00831 -0.00000 0.00000 -0.00016 -0.00016 -0.00847 D29 -3.14101 0.00000 -0.00003 0.00002 -0.00000 -3.14101 D30 -0.94435 0.00000 0.00026 0.00002 0.00028 -0.94407 D31 1.22338 0.00002 0.00024 0.00013 0.00037 1.22376 D32 -3.01420 0.00001 0.00031 0.00009 0.00039 -3.01380 D33 -3.00336 -0.00002 0.00010 -0.00004 0.00006 -3.00331 D34 -0.83563 -0.00001 0.00008 0.00007 0.00015 -0.83548 D35 1.20998 -0.00001 0.00015 0.00002 0.00017 1.21015 D36 1.15213 -0.00000 0.00028 -0.00001 0.00027 1.15239 D37 -2.96332 0.00001 0.00026 0.00010 0.00036 -2.96296 D38 -0.91772 0.00001 0.00032 0.00006 0.00038 -0.91733 D39 1.28410 -0.00001 -0.00022 -0.00025 -0.00047 1.28363 D40 -0.80219 -0.00002 -0.00022 -0.00034 -0.00056 -0.80276 D41 -2.90322 -0.00002 -0.00024 -0.00038 -0.00062 -2.90384 D42 -2.96124 0.00001 -0.00026 -0.00008 -0.00034 -2.96158 D43 1.23565 0.00000 -0.00026 -0.00017 -0.00043 1.23522 D44 -0.86539 -0.00000 -0.00027 -0.00021 -0.00049 -0.86587 D45 -0.84248 0.00001 -0.00029 -0.00009 -0.00038 -0.84286 D46 -2.92878 0.00000 -0.00029 -0.00018 -0.00047 -2.92925 D47 1.25338 -0.00000 -0.00031 -0.00022 -0.00053 1.25285 D48 -3.05212 0.00001 -0.00022 0.00009 -0.00012 -3.05224 D49 0.08017 0.00000 -0.00061 0.00007 -0.00055 0.07963 D50 1.17732 -0.00000 -0.00013 -0.00002 -0.00015 1.17717 D51 -1.97357 -0.00001 -0.00052 -0.00005 -0.00057 -1.97414 D52 -0.94635 0.00001 -0.00007 -0.00003 -0.00010 -0.94645 D53 2.18594 0.00000 -0.00046 -0.00006 -0.00052 2.18542 D54 1.11689 -0.00000 0.00029 0.00014 0.00043 1.11732 D55 -0.98155 0.00000 0.00028 0.00020 0.00048 -0.98107 D56 -3.07539 0.00000 0.00033 0.00018 0.00052 -3.07488 D57 -1.06675 -0.00000 0.00034 0.00003 0.00037 -1.06639 D58 3.11799 0.00000 0.00033 0.00009 0.00042 3.11841 D59 1.02415 0.00000 0.00038 0.00007 0.00045 1.02460 D60 -3.13204 -0.00000 0.00035 0.00011 0.00045 -3.13159 D61 1.05270 0.00001 0.00034 0.00017 0.00051 1.05321 D62 -1.04114 0.00000 0.00039 0.00015 0.00054 -1.04060 D63 1.77903 0.00001 0.00095 0.00022 0.00116 1.78019 D64 -1.35672 0.00001 0.00121 0.00009 0.00129 -1.35542 D65 -2.33174 0.00000 0.00082 0.00031 0.00113 -2.33061 D66 0.81571 0.00001 0.00108 0.00018 0.00126 0.81696 D67 -0.24886 0.00000 0.00079 0.00023 0.00102 -0.24784 D68 2.89858 0.00000 0.00105 0.00010 0.00115 2.89973 D69 0.00112 -0.00000 -0.00013 -0.00014 -0.00026 0.00086 D70 3.12946 -0.00001 -0.00015 -0.00015 -0.00030 3.12916 D71 -3.13159 0.00000 0.00025 -0.00011 0.00014 -3.13145 D72 -0.00325 -0.00000 0.00022 -0.00012 0.00010 -0.00315 D73 -3.13217 0.00001 0.00027 0.00005 0.00032 -3.13185 D74 0.01568 0.00001 0.00029 0.00005 0.00034 0.01602 D75 0.00069 0.00000 -0.00010 0.00003 -0.00007 0.00062 D76 -3.13464 0.00000 -0.00008 0.00003 -0.00006 -3.13470 D77 3.13234 -0.00000 -0.00021 0.00009 -0.00011 3.13223 D78 -0.00690 -0.00000 -0.00010 0.00003 -0.00007 -0.00697 D79 0.00378 0.00000 -0.00018 0.00010 -0.00008 0.00370 D80 -3.13546 0.00000 -0.00008 0.00004 -0.00004 -3.13550 D81 0.00112 0.00000 -0.00006 0.00008 0.00002 0.00114 D82 -3.14042 -0.00000 0.00002 -0.00004 -0.00002 -3.14044 D83 3.13632 0.00000 -0.00007 0.00008 0.00000 3.13633 D84 -0.00522 -0.00000 0.00001 -0.00004 -0.00004 -0.00525 D85 0.00451 0.00000 -0.00015 0.00017 0.00002 0.00453 D86 3.13450 -0.00000 -0.00068 0.00001 -0.00067 3.13383 D87 -3.13394 0.00000 0.00002 0.00021 0.00023 -3.13372 D88 -0.00395 0.00000 -0.00051 0.00005 -0.00046 -0.00442 D89 -3.13234 -0.00000 -0.00421 -0.00006 -0.00427 -3.13660 D90 0.00898 -0.00000 -0.00418 -0.00007 -0.00425 0.00473 D91 0.00599 -0.00001 -0.00438 -0.00011 -0.00448 0.00151 D92 -3.13588 -0.00001 -0.00435 -0.00012 -0.00447 -3.14035 D93 3.14099 0.00000 -0.00002 0.00005 0.00003 3.14102 D94 -0.00175 0.00000 0.00001 0.00001 0.00002 -0.00173 D95 -0.00297 0.00000 -0.00013 0.00011 -0.00002 -0.00298 D96 3.13748 0.00000 -0.00009 0.00007 -0.00002 3.13745 D97 3.13985 -0.00000 0.00014 -0.00014 0.00000 3.13986 D98 -0.00058 -0.00000 0.00010 -0.00010 0.00001 -0.00057 D99 -0.00179 0.00000 0.00006 -0.00002 0.00004 -0.00175 D100 3.14096 0.00000 0.00003 0.00002 0.00005 3.14101 D101 3.14052 -0.00000 -0.00023 -0.00003 -0.00027 3.14025 D102 -0.00033 -0.00000 -0.00062 -0.00001 -0.00063 -0.00096 D103 -0.00080 -0.00000 -0.00026 -0.00002 -0.00028 -0.00108 D104 3.14154 -0.00000 -0.00064 -0.00000 -0.00065 3.14090 D105 -3.14016 0.00000 0.00021 0.00003 0.00023 -3.13992 D106 0.00197 0.00000 0.00015 0.00004 0.00019 0.00216 D107 0.00116 0.00000 0.00023 0.00002 0.00025 0.00141 D108 -3.13990 0.00000 0.00018 0.00003 0.00021 -3.13969 D109 -0.00014 0.00000 0.00011 -0.00000 0.00011 -0.00004 D110 -3.14112 0.00000 -0.00006 0.00002 -0.00005 -3.14116 D111 3.14071 0.00000 0.00049 -0.00002 0.00047 3.14117 D112 -0.00026 0.00000 0.00031 -0.00000 0.00031 0.00005 D113 -0.00057 0.00000 -0.00005 0.00001 -0.00004 -0.00062 D114 3.14111 -0.00000 -0.00007 -0.00002 -0.00009 3.14102 D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00103 -0.00000 -0.00001 -0.00003 -0.00004 -0.00107 D117 0.00075 0.00000 0.00008 0.00003 0.00010 0.00085 D118 -3.14061 0.00000 -0.00001 0.00004 0.00003 -3.14058 D119 -3.14146 0.00000 0.00025 0.00001 0.00026 -3.14120 D120 0.00036 0.00000 0.00017 0.00002 0.00019 0.00055 D121 -0.00039 -0.00000 -0.00010 -0.00003 -0.00014 -0.00053 D122 3.14097 -0.00000 -0.00002 -0.00005 -0.00007 3.14090 D123 3.14111 -0.00000 -0.00009 -0.00001 -0.00009 3.14102 D124 -0.00071 -0.00000 -0.00000 -0.00002 -0.00002 -0.00074 Item Value Threshold Converged? Maximum Force 0.000074 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.016378 0.000006 NO RMS Displacement 0.002513 0.000004 NO Predicted change in Energy=-1.502468D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757240 -1.459454 2.591199 2 9 0 -3.560110 -1.032667 1.724955 3 9 0 -6.949941 -0.993931 -1.512376 4 8 0 -0.808518 0.391972 -1.201108 5 7 0 -2.250272 1.997520 0.861941 6 7 0 1.599293 -1.026087 0.198019 7 7 0 -2.027651 2.788667 -0.222807 8 7 0 -3.932207 3.410862 0.843613 9 7 0 8.789422 0.597433 -1.732245 10 6 0 -1.522771 -0.147512 -0.109832 11 6 0 -0.843076 -1.503707 0.247673 12 6 0 -1.421634 0.830264 1.083440 13 6 0 -2.986122 -0.387390 -0.484394 14 6 0 -0.757998 -2.411545 -0.974467 15 6 0 0.515339 -1.312623 0.857505 16 6 0 -3.939102 -0.817232 0.439131 17 6 0 -3.440756 -0.171609 -1.787221 18 6 0 2.687589 -0.897118 1.032967 19 6 0 -5.272314 -1.028002 0.128898 20 6 0 -4.768064 -0.370858 -2.152469 21 6 0 -3.392289 2.374186 1.467019 22 6 0 2.413915 -1.095287 2.367513 23 6 0 -5.662606 -0.797007 -1.182349 24 6 0 3.995677 -0.576868 0.458890 25 6 0 -3.065462 3.616073 -0.178083 26 6 0 5.138337 -0.440060 1.263770 27 6 0 4.125376 -0.399949 -0.927728 28 6 0 6.368998 -0.138708 0.708211 29 6 0 5.351839 -0.098506 -1.495350 30 6 0 6.486933 0.034745 -0.680735 31 6 0 7.751163 0.343742 -1.257964 32 1 0 -1.483805 -1.972332 1.003418 33 1 0 -0.380648 1.149811 1.186919 34 1 0 -1.744354 0.371915 2.019145 35 1 0 -0.114970 -1.964599 -1.733970 36 1 0 -1.748842 -2.571737 -1.407156 37 1 0 -0.342492 -3.383407 -0.699316 38 1 0 -1.062056 1.329924 -1.268755 39 1 0 -2.718819 0.156828 -2.527291 40 1 0 -5.976304 -1.357084 0.882864 41 1 0 -5.109564 -0.201265 -3.166857 42 1 0 -3.773521 1.874743 2.347193 43 1 0 3.087286 -1.057359 3.211965 44 1 0 -3.188441 4.400140 -0.911970 45 1 0 5.066974 -0.570849 2.339122 46 1 0 3.244279 -0.503236 -1.551566 47 1 0 7.245076 -0.035778 1.339633 48 1 0 5.441570 0.035759 -2.568215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424029 0.000000 3 F 8.743950 4.687511 0.000000 4 O 4.501219 4.261772 6.303546 0.000000 5 N 4.897564 3.412111 6.055827 2.985400 0.000000 6 N 2.573746 5.380614 8.718709 3.125060 4.939852 7 N 5.806959 4.554646 6.340345 2.861382 1.360937 8 N 6.983190 4.545346 5.836060 4.801252 2.196993 9 N 9.350877 12.927506 15.821135 9.614820 11.426500 10 C 3.770306 2.881092 5.669014 1.411413 2.464703 11 C 2.838148 3.128340 6.375848 2.386160 3.823103 12 C 3.501948 2.907771 6.374019 2.405654 1.448512 13 C 4.961990 2.372144 4.139626 2.421372 2.835822 14 C 3.989536 4.127954 6.374882 2.813117 5.003911 15 C 1.756637 4.176138 7.838897 2.982638 4.313429 16 C 5.205716 1.357715 3.592318 3.735387 3.309644 17 C 6.200989 3.618154 3.614710 2.754964 3.624973 18 C 2.543729 6.287365 9.968456 4.344607 5.726313 19 C 6.527219 2.340739 2.347205 4.869365 4.338649 20 C 7.363180 4.114798 2.357653 4.143067 4.586410 21 C 5.760136 3.420722 5.733924 4.209982 1.346179 22 C 1.710913 6.008808 10.136350 5.032998 5.795416 23 C 7.476157 3.595614 1.343476 4.997619 4.861329 24 C 3.976578 7.674671 11.129527 5.174411 6.767703 25 C 6.931302 5.047476 6.174273 4.066350 2.089473 26 C 4.689909 8.730799 12.415322 6.490993 7.790688 27 C 4.984952 8.154983 11.106632 5.004516 7.042703 28 C 6.064804 10.020983 13.529839 7.446063 8.881380 29 C 6.297809 9.521862 12.334337 6.186852 8.230567 30 C 6.765173 10.386038 13.501828 7.322704 9.086863 31 C 8.184286 11.778675 14.764028 8.560005 10.356528 32 H 2.793989 2.390528 6.096320 3.302406 4.045641 33 H 3.174122 3.893799 7.418722 2.541666 2.078393 34 H 3.152639 2.314383 6.437026 3.353539 2.058559 35 H 4.441060 4.970075 6.907107 2.513638 5.195831 36 H 4.848141 3.931862 5.436172 3.116125 5.126240 37 H 3.967178 4.664347 7.073121 3.836986 5.918743 38 H 5.098010 4.558992 6.334575 0.973967 2.529309 39 H 6.394864 4.494915 4.500743 2.337371 3.885173 40 H 6.947625 2.579216 2.610943 5.840219 5.013693 41 H 8.316107 5.198255 2.598579 4.766035 5.407533 42 H 5.630648 2.980899 5.763263 4.855954 2.131041 43 H 2.444616 6.811731 11.093662 6.062431 6.583648 44 H 7.885140 6.050364 6.603436 4.670444 3.130416 45 H 4.407604 8.661239 12.626135 6.926880 7.894345 46 H 4.925669 7.570706 10.206098 4.165259 6.501453 47 H 6.759090 10.857915 14.510359 8.455691 9.722352 48 H 7.127283 10.030109 12.478966 6.407766 8.647480 6 7 8 9 10 6 N 0.000000 7 N 5.280546 0.000000 8 N 7.120450 2.269738 0.000000 9 N 7.619691 11.139524 13.281201 0.000000 10 C 3.257906 2.981411 4.401870 10.465586 0.000000 11 C 2.489126 4.477616 5.835312 10.055838 1.558544 12 C 3.654588 2.430818 3.608321 10.594714 1.546018 13 C 4.679706 3.327827 4.133449 11.882358 1.529455 14 C 2.975070 5.405480 6.876150 10.038995 2.541322 15 C 1.300761 4.945144 6.487848 8.877813 2.539117 16 C 5.547574 4.134527 4.247403 12.989669 2.566816 17 C 5.483922 3.634211 4.471791 12.254456 2.548113 18 C 1.377737 6.115184 7.900396 6.863851 4.426628 19 C 6.871954 5.021802 4.691505 14.277196 3.858928 20 C 6.818897 4.606089 4.896587 13.598515 3.841117 21 C 6.171556 2.211231 1.324706 12.719522 3.512907 22 C 2.318426 6.443785 7.931010 7.766622 4.746895 23 C 7.395477 5.195255 4.980458 14.529555 4.325549 24 C 2.452041 6.933398 8.882643 5.400005 5.564266 25 C 6.591741 1.328026 1.355441 12.331500 4.068062 26 C 3.742204 7.999123 9.863109 4.835589 6.807549 27 C 2.835569 6.965912 9.087606 4.836873 5.712639 28 C 4.878301 8.940919 10.896449 3.515136 7.934059 29 C 4.220131 8.025709 10.197055 3.515313 7.013011 30 C 5.078051 8.960576 11.058041 2.593019 8.032092 31 C 6.468525 10.132838 12.260709 1.169309 9.357638 32 H 3.324085 4.946363 5.915994 10.937401 2.137946 33 H 3.103646 2.717682 4.224191 9.639337 2.160800 34 H 4.055969 3.308669 3.924764 11.184106 2.202599 35 H 2.748106 5.341863 7.078899 9.265646 2.814522 36 H 4.021894 5.496758 6.754593 11.009284 2.758809 37 H 3.183190 6.415709 7.837651 10.015283 3.494505 38 H 3.845126 2.038213 4.126763 9.889539 1.933437 39 H 5.241440 3.565800 4.839839 11.544083 2.714270 40 H 7.613687 5.831091 5.187792 15.122354 4.720431 41 H 7.550595 5.206276 5.524264 13.995636 4.713106 42 H 6.473090 3.238551 2.155364 13.270301 3.897738 43 H 3.361394 7.263067 8.651438 7.726442 5.754544 44 H 7.321094 2.102196 2.148006 12.593754 4.909075 45 H 4.100777 8.257332 9.953685 5.638930 7.042821 46 H 2.457723 6.355743 8.518157 5.656212 4.992985 47 H 5.844559 9.818461 11.707136 3.496054 8.887552 48 H 4.852078 8.298717 10.530887 3.496060 7.387779 11 12 13 14 15 11 C 0.000000 12 C 2.545714 0.000000 13 C 2.524823 2.527530 0.000000 14 C 1.524806 3.896758 3.049902 0.000000 15 C 1.501233 2.897392 3.862250 2.486994 0.000000 16 C 3.176993 3.076853 1.394932 3.828775 4.501389 17 C 3.558541 3.649835 1.396643 3.588184 4.893585 18 C 3.667456 4.457815 5.895185 4.265601 2.218581 19 C 4.456293 4.380872 2.452180 4.848778 5.840274 20 C 4.738097 4.807535 2.440915 4.651099 6.153147 21 C 4.798265 2.532648 3.405772 5.983607 5.406813 22 C 3.907495 4.479735 6.147754 4.791910 2.435559 23 C 5.076639 5.076185 2.796158 5.167700 6.526398 24 C 4.931244 5.631815 7.047779 5.293201 3.579522 25 C 5.597537 3.471936 4.015948 6.503137 6.179533 26 C 6.159635 6.684270 8.310577 6.607816 4.722132 27 C 5.223539 6.027234 7.125314 5.281671 4.129455 28 C 7.354544 7.859622 9.434109 7.667546 5.972075 29 C 6.587085 7.307032 8.403991 6.553745 5.513777 30 C 7.547039 8.141904 9.484488 7.652427 6.312013 31 C 8.918573 9.479403 10.789914 8.948620 7.718542 32 H 1.096036 2.804428 2.642457 2.152146 2.110234 33 H 2.852574 1.093833 3.456121 4.182970 2.641001 34 H 2.732833 1.090768 2.895900 4.205028 3.048490 35 H 2.160896 4.178090 3.506072 1.090913 2.745561 36 H 2.167847 4.228918 2.674644 1.093002 3.441014 37 H 2.163480 4.700829 4.001385 1.092186 2.729050 38 H 3.221330 2.431414 2.695630 3.765321 3.740616 39 H 3.738477 3.895328 2.130974 3.585055 4.906720 40 H 5.174456 5.056653 3.427957 5.638464 6.491845 41 H 5.617676 5.721005 3.426260 5.350517 7.005008 42 H 4.940589 2.866946 3.708791 6.204761 5.547323 43 H 4.943076 5.331426 7.141303 5.843479 3.496220 44 H 6.457625 4.455029 4.810842 7.232566 7.034535 45 H 6.338223 6.755879 8.535705 6.949700 4.843841 46 H 4.576535 5.521977 6.322196 4.471343 3.729053 47 H 8.292490 8.713641 10.398467 8.663056 6.866742 48 H 7.056625 7.814691 8.691798 6.853027 6.149914 16 17 18 19 20 16 C 0.000000 17 C 2.371037 0.000000 18 C 6.653726 6.785016 0.000000 19 C 1.384962 2.785592 8.012149 0.000000 20 C 2.757321 1.390990 8.124698 2.427086 0.000000 21 C 3.397161 4.132009 6.917713 4.110954 4.746442 22 C 6.645058 7.238243 1.376656 8.005875 8.516799 23 C 2.366447 2.386129 8.639642 1.387464 1.386702 24 C 7.938443 7.778803 1.463973 9.284830 9.146846 25 C 4.560526 4.132398 7.411689 5.150910 4.763683 26 C 9.122620 9.109415 2.503665 10.488816 10.479135 27 C 8.190131 7.618216 2.481680 9.477736 8.977422 28 C 10.333912 10.122229 3.772721 11.689593 11.500936 29 C 9.517372 8.797742 3.758776 10.787714 10.144872 30 C 10.520560 9.991291 4.270850 11.834898 11.358058 31 C 11.869721 11.216271 5.694548 13.168751 12.571469 32 H 2.771491 3.854857 4.307840 4.001167 4.828116 33 H 4.134132 4.467205 3.691571 5.458084 5.719560 34 H 2.954223 4.202572 4.714352 4.240200 5.205468 35 H 4.545636 3.778690 4.080416 5.562885 4.936237 36 H 3.359212 2.961019 5.332961 4.142153 3.809864 37 H 4.562557 4.593301 4.285304 5.526030 5.547323 38 H 3.975494 2.860354 4.931276 5.023895 4.172303 39 H 3.352244 1.084789 6.558620 3.870336 2.149035 40 H 2.153725 3.868295 8.677392 1.082756 3.412585 41 H 3.840903 2.165455 8.883599 3.401762 1.083682 42 H 3.303763 4.625112 7.152367 3.948815 5.126285 43 H 7.557540 8.269930 2.221141 8.910054 9.537031 44 H 5.441501 4.661612 8.146868 5.906832 5.176531 45 H 9.207610 9.464014 2.733855 10.582767 10.813989 46 H 7.460726 6.697403 2.672987 8.696648 8.035935 47 H 11.247552 11.134751 4.648294 12.614890 12.514895 48 H 9.887807 8.919006 4.628519 11.099248 10.226182 21 22 23 24 25 21 C 0.000000 22 C 6.823499 0.000000 23 C 4.714865 8.827269 0.000000 24 C 8.019169 2.532502 9.799212 0.000000 25 C 2.086974 7.661628 5.218140 8.236879 0.000000 26 C 8.985147 3.011652 11.080221 1.404358 9.264636 27 C 8.363368 3.777726 9.799341 1.403864 8.270342 28 C 10.108073 4.394430 12.197011 2.426273 10.192788 29 C 9.557699 4.954461 11.041009 2.426327 9.294313 30 C 10.377131 5.211359 12.188303 2.806987 10.214050 31 C 11.650097 6.610681 13.462400 4.230696 11.352254 32 H 4.769638 4.221633 4.860179 5.680541 5.926875 33 H 3.263056 3.774102 6.107587 4.760637 3.892802 34 H 2.651343 4.423262 5.193134 6.023499 4.134936 35 H 6.309691 4.896236 5.695948 4.861260 6.501545 36 H 5.951802 5.810041 4.303226 6.360906 6.444618 37 H 6.866159 4.715794 5.935184 5.295074 7.528544 38 H 3.742316 5.584484 5.069158 5.674616 3.229502 39 H 4.617872 7.202212 3.374100 7.385123 4.195869 40 H 4.576106 8.524581 2.162683 10.011437 5.859258 41 H 5.572681 9.382497 2.144536 9.807778 5.261482 42 H 1.081428 6.863371 4.812957 8.362805 3.148109 43 H 7.536924 1.080725 9.794814 2.938616 8.437399 44 H 3.131395 8.505359 5.762372 8.846548 1.080960 45 H 8.999607 2.704546 11.294946 2.164020 9.487000 46 H 7.838077 4.049593 8.919374 2.147546 7.659504 47 H 10.907690 5.051655 13.173767 3.409851 11.042947 48 H 9.989415 5.899777 11.221268 3.410174 9.534200 26 27 28 29 30 26 C 0.000000 27 C 2.414615 0.000000 28 C 1.383468 2.788975 0.000000 29 C 2.788366 1.384656 2.427325 0.000000 30 C 2.413555 2.413900 1.404693 1.403493 0.000000 31 C 3.714882 3.715974 2.451322 2.451263 1.423710 32 H 6.802089 6.137152 8.069439 7.515391 8.390316 33 H 5.743935 5.213227 6.888190 6.450912 7.203830 34 H 6.971466 6.613136 8.234426 7.932775 8.669321 35 H 6.237620 4.591153 7.165191 5.781456 6.977951 36 H 7.688377 6.281159 8.734629 7.519596 8.668877 37 H 6.523533 5.377271 7.586389 6.621907 7.637091 38 H 6.927582 5.478887 7.828526 6.574937 7.681828 39 H 8.744331 7.050646 9.651125 8.140370 9.389917 40 H 11.158910 10.307196 12.406507 11.643313 12.637812 41 H 11.167226 9.504593 12.115174 10.594595 11.862345 42 H 9.271102 8.848271 10.469524 10.096090 10.854992 43 H 2.895399 4.318203 4.228751 5.310971 5.282367 44 H 9.874038 8.748316 10.703773 9.670292 10.617109 45 H 1.085624 3.404133 2.131169 3.873942 3.391542 46 H 3.393753 1.084515 3.873414 2.146806 3.400378 47 H 2.146520 3.873768 1.084805 3.409606 2.159084 48 H 3.873301 2.147884 3.409623 1.084951 2.157630 31 32 33 34 35 31 C 0.000000 32 H 9.785841 0.000000 33 H 8.529569 3.316384 0.000000 34 H 10.045152 2.568089 1.776912 0.000000 35 H 8.211642 3.060566 4.278052 4.711694 0.000000 36 H 9.938429 2.498079 4.738259 4.517150 1.773405 37 H 8.928100 2.488581 4.910133 4.843314 1.770676 38 H 8.868229 4.030575 2.554817 3.491933 3.459375 39 H 10.548300 4.304008 4.499824 4.654666 3.451064 40 H 13.997117 4.536034 6.139083 4.710623 6.447646 41 H 13.013039 5.802930 6.568365 6.208686 5.487119 42 H 12.172077 4.674239 3.658326 2.546296 6.691893 43 H 6.610227 5.158462 4.582464 5.177875 5.961527 44 H 11.672575 6.868981 4.780552 5.186850 7.115604 45 H 4.580434 6.830884 5.827935 6.883705 6.736851 46 H 4.595168 5.571442 4.834455 6.196961 3.667888 47 H 2.673513 8.947439 7.718848 9.024290 8.205953 48 H 2.673168 8.046727 7.017148 8.531962 5.964271 36 37 38 39 40 36 H 0.000000 37 H 1.771346 0.000000 38 H 3.964062 4.801825 0.000000 39 H 3.104935 4.639147 2.388500 0.000000 40 H 4.958932 6.192666 5.999943 4.953009 0.000000 41 H 4.473269 6.240173 4.725426 2.500587 4.299697 42 H 6.161627 6.978633 4.552356 5.274866 4.176269 43 H 6.856950 5.698421 6.556905 8.253736 9.362863 44 H 7.136156 8.290251 3.751671 4.564592 6.643737 45 H 8.030785 6.812115 7.361706 9.210324 11.166595 46 H 5.406553 4.678316 4.688814 6.078344 9.574688 47 H 9.739944 8.540207 8.813471 10.689687 13.295089 48 H 7.736221 6.974156 6.757263 8.161389 12.009072 41 42 43 44 45 41 H 0.000000 42 H 6.041486 0.000000 43 H 10.421641 7.511040 0.000000 44 H 5.472491 4.164383 9.283097 0.000000 45 H 11.576455 9.172532 2.217592 10.170163 0.000000 46 H 8.513932 8.372850 4.798221 8.113697 4.297003 47 H 13.151919 11.228301 4.672951 11.558779 2.455485 48 H 10.570760 10.604763 6.336248 9.811629 4.958856 46 47 48 46 H 0.000000 47 H 4.958218 0.000000 48 H 2.480359 4.304536 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936266 0.0606271 0.0594561 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4534211901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= 0.000087 -0.000151 0.000083 Rot= 1.000000 -0.000127 -0.000006 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 3.77D-15 for 3553. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2632 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3553. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2814 2486. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674556 A.U. after 8 cycles NFock= 8 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 -0.000034410 0.000003509 -0.000043661 2 9 -0.000005437 -0.000008082 -0.000014602 3 9 -0.000025449 -0.000000127 -0.000005019 4 8 -0.000003896 0.000024925 -0.000018594 5 7 -0.000055950 0.000007723 0.000017288 6 7 0.000005969 0.000012665 0.000023411 7 7 -0.000015760 -0.000005696 -0.000007870 8 7 0.000018032 -0.000011497 -0.000018580 9 7 -0.000029105 -0.000019928 0.000018958 10 6 0.000035088 -0.000031527 0.000024839 11 6 -0.000001632 0.000048036 -0.000016300 12 6 0.000021613 0.000007433 -0.000001700 13 6 -0.000027853 0.000006953 -0.000051182 14 6 0.000008236 -0.000013744 -0.000008478 15 6 0.000016983 -0.000008746 0.000022068 16 6 0.000010654 -0.000008298 0.000035550 17 6 0.000028822 -0.000001852 0.000042558 18 6 -0.000019926 0.000005780 -0.000011931 19 6 -0.000014940 0.000007057 -0.000023134 20 6 -0.000037943 -0.000010875 -0.000000729 21 6 0.000080596 -0.000016281 0.000027413 22 6 0.000013243 -0.000015312 0.000014806 23 6 0.000046479 0.000012000 -0.000007494 24 6 0.000013347 0.000000268 -0.000006219 25 6 -0.000000466 0.000026665 -0.000003744 26 6 0.000003741 0.000005443 -0.000025562 27 6 -0.000008166 -0.000001429 0.000004771 28 6 -0.000035848 -0.000009037 -0.000013329 29 6 0.000012168 -0.000001119 0.000038224 30 6 -0.000001536 -0.000011652 0.000003200 31 6 0.000048522 0.000045345 -0.000024600 32 1 -0.000013513 -0.000013205 0.000016021 33 1 0.000000272 -0.000000149 0.000017109 34 1 -0.000009002 -0.000013481 -0.000003245 35 1 -0.000004779 0.000004560 0.000004129 36 1 -0.000005819 0.000004275 -0.000008722 37 1 -0.000001833 -0.000004113 -0.000007580 38 1 -0.000007836 -0.000005040 -0.000001475 39 1 0.000007652 0.000004908 0.000000754 40 1 0.000003624 -0.000002811 -0.000001862 41 1 0.000003743 0.000006786 0.000002122 42 1 -0.000021334 -0.000025689 -0.000000612 43 1 0.000008131 -0.000004810 -0.000005380 44 1 -0.000003714 0.000009787 0.000002420 45 1 -0.000006866 -0.000007143 0.000015210 46 1 -0.000005988 0.000003293 0.000003196 47 1 0.000008771 -0.000000633 0.000001268 48 1 0.000003315 0.000004865 -0.000003712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080596 RMS 0.000019323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060409 RMS 0.000010601 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.47D-07 DEPred=-1.50D-07 R= 9.78D-01 Trust test= 9.78D-01 RLast= 9.94D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00078 0.00283 0.00448 0.00501 0.00713 Eigenvalues --- 0.00969 0.01052 0.01285 0.01503 0.01582 Eigenvalues --- 0.01727 0.01800 0.01822 0.02029 0.02041 Eigenvalues --- 0.02051 0.02117 0.02125 0.02142 0.02158 Eigenvalues --- 0.02171 0.02172 0.02190 0.02207 0.02213 Eigenvalues --- 0.02234 0.02241 0.02258 0.02262 0.02272 Eigenvalues --- 0.02347 0.02455 0.02524 0.02694 0.02725 Eigenvalues --- 0.02908 0.03242 0.03934 0.04870 0.05018 Eigenvalues --- 0.05431 0.05649 0.05674 0.05879 0.06020 Eigenvalues --- 0.06827 0.07572 0.07743 0.09279 0.12628 Eigenvalues --- 0.14964 0.15917 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16017 Eigenvalues --- 0.16028 0.16081 0.16103 0.16225 0.17050 Eigenvalues --- 0.17245 0.19136 0.19807 0.21989 0.22356 Eigenvalues --- 0.22594 0.22880 0.23328 0.23691 0.23844 Eigenvalues --- 0.24241 0.24408 0.24710 0.24898 0.25004 Eigenvalues --- 0.25044 0.25188 0.25547 0.25859 0.27390 Eigenvalues --- 0.27713 0.28638 0.29061 0.29889 0.30472 Eigenvalues --- 0.31948 0.32512 0.33427 0.33940 0.34356 Eigenvalues --- 0.34515 0.34557 0.34673 0.34884 0.35324 Eigenvalues --- 0.35371 0.35406 0.35459 0.35519 0.35591 Eigenvalues --- 0.35673 0.35814 0.35909 0.36132 0.36492 Eigenvalues --- 0.37200 0.39719 0.41423 0.41944 0.42233 Eigenvalues --- 0.43023 0.43758 0.44966 0.45436 0.46017 Eigenvalues --- 0.46708 0.47024 0.47096 0.47542 0.47903 Eigenvalues --- 0.48045 0.48378 0.49345 0.50437 0.51897 Eigenvalues --- 0.52749 0.53055 0.54928 0.55655 0.60045 Eigenvalues --- 0.61554 0.65280 1.23262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.68906930D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.02980 0.64877 -0.71425 -0.60387 0.73666 RFO-DIIS coefs: -0.09711 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00119305 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31956 -0.00004 -0.00004 -0.00006 -0.00010 3.31946 R2 3.23316 0.00002 -0.00001 0.00003 0.00003 3.23318 R3 2.56571 -0.00001 -0.00003 -0.00001 -0.00004 2.56567 R4 2.53880 0.00003 0.00007 -0.00000 0.00007 2.53887 R5 2.66718 0.00002 0.00002 -0.00000 0.00002 2.66720 R6 1.84053 -0.00000 0.00001 -0.00001 0.00000 1.84053 R7 2.57180 0.00002 0.00002 0.00001 0.00003 2.57183 R8 2.73729 -0.00000 0.00007 -0.00005 0.00002 2.73732 R9 2.54391 -0.00006 -0.00008 -0.00003 -0.00011 2.54380 R10 2.45808 -0.00001 -0.00001 -0.00000 -0.00001 2.45807 R11 2.60355 -0.00002 -0.00001 -0.00002 -0.00003 2.60352 R12 2.50961 -0.00000 -0.00002 0.00002 -0.00001 2.50960 R13 2.50333 0.00002 0.00003 0.00001 0.00003 2.50336 R14 2.56141 -0.00001 -0.00000 0.00000 -0.00000 2.56141 R15 2.20967 -0.00004 -0.00002 -0.00000 -0.00002 2.20965 R16 2.94522 -0.00004 -0.00007 -0.00005 -0.00012 2.94510 R17 2.92155 -0.00001 -0.00000 -0.00005 -0.00005 2.92150 R18 2.89025 0.00001 0.00001 0.00001 0.00003 2.89028 R19 2.88147 0.00001 -0.00000 0.00003 0.00002 2.88149 R20 2.83692 -0.00000 -0.00004 0.00001 -0.00002 2.83690 R21 2.07121 0.00003 0.00002 0.00001 0.00004 2.07124 R22 2.06704 0.00000 0.00000 -0.00000 -0.00000 2.06704 R23 2.06125 0.00000 0.00002 -0.00001 0.00002 2.06127 R24 2.63604 0.00001 0.00002 0.00001 0.00003 2.63607 R25 2.63927 -0.00004 -0.00005 -0.00002 -0.00007 2.63920 R26 2.06153 -0.00001 -0.00002 0.00001 -0.00001 2.06151 R27 2.06547 0.00001 0.00004 -0.00001 0.00002 2.06550 R28 2.06393 0.00000 0.00002 -0.00001 0.00001 2.06394 R29 2.61720 0.00001 0.00004 -0.00002 0.00003 2.61722 R30 2.62859 0.00002 0.00003 0.00001 0.00004 2.62863 R31 2.04995 0.00000 -0.00000 0.00001 0.00001 2.04996 R32 2.60150 0.00001 0.00001 0.00001 0.00002 2.60152 R33 2.76651 0.00000 -0.00003 0.00002 -0.00000 2.76650 R34 2.62193 -0.00001 -0.00005 0.00002 -0.00002 2.62190 R35 2.04611 -0.00000 -0.00001 0.00001 -0.00000 2.04611 R36 2.62049 -0.00002 -0.00003 -0.00001 -0.00004 2.62045 R37 2.04786 -0.00000 -0.00001 0.00000 -0.00001 2.04785 R38 2.04360 0.00001 0.00002 0.00000 0.00003 2.04363 R39 2.04227 0.00000 0.00000 -0.00000 0.00000 2.04228 R40 2.65385 -0.00002 -0.00003 0.00001 -0.00002 2.65383 R41 2.65292 -0.00002 -0.00006 0.00003 -0.00004 2.65288 R42 2.04272 0.00001 0.00001 -0.00000 0.00001 2.04273 R43 2.61438 -0.00001 0.00001 -0.00002 -0.00001 2.61437 R44 2.05153 0.00002 0.00004 -0.00000 0.00003 2.05156 R45 2.61662 0.00001 0.00004 -0.00002 0.00002 2.61664 R46 2.04944 0.00000 0.00002 -0.00001 0.00001 2.04945 R47 2.65449 -0.00001 -0.00004 0.00002 -0.00002 2.65446 R48 2.04999 0.00001 0.00000 0.00001 0.00001 2.05000 R49 2.65222 -0.00001 -0.00002 0.00000 -0.00002 2.65219 R50 2.05026 0.00001 -0.00001 0.00001 0.00001 2.05027 R51 2.69042 0.00003 0.00006 -0.00001 0.00005 2.69047 A1 1.55731 0.00000 0.00000 0.00000 0.00001 1.55732 A2 1.86509 -0.00001 0.00004 -0.00006 -0.00002 1.86507 A3 2.09065 0.00001 0.00001 0.00003 0.00004 2.09070 A4 1.91174 0.00001 -0.00001 0.00005 0.00003 1.91177 A5 2.26796 -0.00002 0.00003 -0.00006 -0.00004 2.26792 A6 1.95155 0.00001 0.00001 -0.00002 -0.00001 1.95154 A7 1.77983 0.00001 0.00003 -0.00004 -0.00001 1.77981 A8 1.78501 0.00002 0.00000 0.00001 0.00002 1.78503 A9 1.86425 0.00002 -0.00000 0.00009 0.00009 1.86434 A10 1.89856 0.00000 0.00009 0.00002 0.00011 1.89866 A11 1.93348 -0.00001 0.00004 -0.00014 -0.00009 1.93338 A12 1.92278 -0.00002 0.00000 -0.00001 -0.00001 1.92277 A13 1.91448 0.00000 -0.00000 0.00005 0.00005 1.91453 A14 1.92923 0.00001 -0.00012 -0.00001 -0.00013 1.92910 A15 1.93752 0.00000 -0.00008 0.00006 -0.00002 1.93750 A16 1.95740 -0.00001 0.00002 -0.00000 0.00002 1.95742 A17 1.84967 0.00000 0.00011 -0.00006 0.00005 1.84972 A18 1.92931 0.00001 0.00011 -0.00002 0.00009 1.92941 A19 1.90786 -0.00000 -0.00011 0.00003 -0.00008 1.90778 A20 1.87895 -0.00000 -0.00006 -0.00001 -0.00007 1.87887 A21 1.93285 -0.00000 0.00010 -0.00010 -0.00000 1.93285 A22 1.90020 -0.00000 -0.00001 0.00006 0.00004 1.90024 A23 1.87605 0.00001 -0.00006 0.00000 -0.00006 1.87600 A24 1.89656 0.00001 0.00018 0.00003 0.00021 1.89677 A25 1.95735 -0.00001 -0.00021 0.00001 -0.00020 1.95715 A26 1.89988 -0.00000 0.00001 0.00000 0.00001 1.89989 A27 2.14104 0.00001 -0.00001 0.00004 0.00003 2.14107 A28 2.11258 -0.00002 0.00002 -0.00007 -0.00005 2.11253 A29 2.02952 0.00001 -0.00001 0.00003 0.00002 2.02955 A30 1.92514 -0.00001 0.00001 -0.00001 -0.00000 1.92514 A31 1.93261 -0.00000 -0.00003 -0.00001 -0.00004 1.93257 A32 1.92740 0.00001 0.00005 -0.00000 0.00005 1.92745 A33 1.89524 0.00000 -0.00004 0.00000 -0.00004 1.89521 A34 1.89200 0.00000 0.00002 0.00002 0.00004 1.89204 A35 1.89040 -0.00000 -0.00001 0.00001 -0.00001 1.89040 A36 1.98672 0.00001 0.00001 0.00002 0.00003 1.98675 A37 2.11167 -0.00002 -0.00012 -0.00000 -0.00012 2.11154 A38 2.18478 0.00001 0.00011 -0.00002 0.00009 2.18488 A39 2.07738 0.00001 0.00002 0.00004 0.00006 2.07744 A40 2.04508 0.00000 -0.00001 0.00001 -0.00000 2.04508 A41 2.16065 -0.00001 -0.00001 -0.00004 -0.00006 2.16060 A42 2.13345 0.00001 0.00002 0.00001 0.00002 2.13347 A43 2.05617 -0.00001 0.00003 -0.00004 -0.00000 2.05617 A44 2.09355 0.00000 -0.00005 0.00003 -0.00002 2.09353 A45 2.00092 -0.00000 -0.00001 0.00002 0.00001 2.00093 A46 2.08132 -0.00001 -0.00004 0.00001 -0.00004 2.08129 A47 2.20094 0.00001 0.00006 -0.00003 0.00003 2.20097 A48 2.04558 0.00001 0.00000 0.00002 0.00002 2.04560 A49 2.11316 -0.00001 -0.00004 -0.00002 -0.00005 2.11311 A50 2.12444 0.00000 0.00003 0.00000 0.00003 2.12448 A51 2.06675 -0.00000 -0.00001 -0.00003 -0.00003 2.06672 A52 2.12243 0.00000 -0.00000 -0.00000 -0.00001 2.12242 A53 2.09401 0.00000 0.00001 0.00003 0.00004 2.09405 A54 1.93179 -0.00001 0.00002 -0.00003 -0.00001 1.93178 A55 2.13610 0.00001 0.00007 -0.00000 0.00007 2.13616 A56 2.21525 0.00000 -0.00008 0.00003 -0.00005 2.21520 A57 1.92823 -0.00001 -0.00000 -0.00003 -0.00003 1.92820 A58 2.10439 0.00002 0.00002 0.00005 0.00007 2.10446 A59 2.25049 -0.00000 -0.00002 -0.00002 -0.00004 2.25046 A60 2.06837 -0.00001 0.00000 -0.00003 -0.00002 2.06835 A61 2.08440 0.00000 -0.00001 0.00001 0.00000 2.08440 A62 2.13041 0.00000 0.00001 0.00001 0.00002 2.13043 A63 2.12184 0.00001 0.00005 -0.00003 0.00002 2.12186 A64 2.09144 -0.00000 -0.00002 0.00001 -0.00001 2.09143 A65 2.06990 -0.00000 -0.00003 0.00002 -0.00001 2.06989 A66 2.01615 -0.00003 -0.00003 0.00000 -0.00002 2.01612 A67 2.11526 0.00002 0.00004 -0.00001 0.00004 2.11529 A68 2.15175 0.00001 -0.00001 0.00000 -0.00001 2.15173 A69 2.11163 0.00000 0.00001 -0.00000 0.00000 2.11163 A70 2.09727 -0.00001 -0.00002 -0.00001 -0.00003 2.09724 A71 2.07429 0.00000 0.00001 0.00001 0.00002 2.07431 A72 2.11083 -0.00001 0.00001 -0.00002 -0.00001 2.11082 A73 2.07270 -0.00000 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3.12790 -0.00000 0.00002 0.00002 0.00004 3.12794 D26 0.01876 -0.00000 -0.00011 -0.00003 -0.00014 0.01862 D27 -3.13368 0.00001 0.00011 0.00022 0.00033 -3.13334 D28 -0.00847 0.00001 0.00009 0.00001 0.00010 -0.00837 D29 -3.14101 0.00000 0.00004 -0.00000 0.00004 -3.14097 D30 -0.94407 0.00000 -0.00008 0.00052 0.00044 -0.94363 D31 1.22376 0.00001 0.00003 0.00054 0.00056 1.22432 D32 -3.01380 0.00000 0.00003 0.00048 0.00051 -3.01329 D33 -3.00331 -0.00000 -0.00018 0.00045 0.00027 -3.00304 D34 -0.83548 0.00001 -0.00008 0.00047 0.00039 -0.83509 D35 1.21015 -0.00000 -0.00007 0.00041 0.00034 1.21049 D36 1.15239 -0.00001 -0.00003 0.00044 0.00040 1.15280 D37 -2.96296 0.00001 0.00007 0.00046 0.00053 -2.96243 D38 -0.91733 -0.00000 0.00008 0.00040 0.00048 -0.91686 D39 1.28363 -0.00001 -0.00040 0.00001 -0.00039 1.28324 D40 -0.80276 -0.00001 -0.00056 -0.00001 -0.00058 -0.80333 D41 -2.90384 -0.00001 -0.00056 -0.00004 -0.00060 -2.90444 D42 -2.96158 0.00000 -0.00035 0.00013 -0.00023 -2.96181 D43 1.23522 0.00000 -0.00051 0.00010 -0.00041 1.23481 D44 -0.86587 0.00000 -0.00051 0.00007 -0.00044 -0.86631 D45 -0.84286 0.00000 -0.00044 0.00017 -0.00026 -0.84312 D46 -2.92925 -0.00000 -0.00059 0.00015 -0.00044 -2.92970 D47 1.25285 -0.00000 -0.00059 0.00012 -0.00047 1.25238 D48 -3.05224 0.00000 -0.00018 0.00008 -0.00010 -3.05234 D49 0.07963 0.00000 -0.00039 0.00006 -0.00033 0.07930 D50 1.17717 -0.00001 -0.00020 0.00002 -0.00018 1.17700 D51 -1.97414 -0.00001 -0.00041 -0.00000 -0.00041 -1.97455 D52 -0.94645 0.00000 -0.00012 0.00001 -0.00011 -0.94656 D53 2.18542 0.00000 -0.00033 -0.00001 -0.00035 2.18508 D54 1.11732 -0.00000 0.00027 0.00011 0.00037 1.11769 D55 -0.98107 0.00000 0.00033 0.00012 0.00045 -0.98062 D56 -3.07488 -0.00000 0.00033 0.00012 0.00045 -3.07443 D57 -1.06639 -0.00000 0.00021 0.00008 0.00029 -1.06609 D58 3.11841 0.00000 0.00028 0.00009 0.00037 3.11878 D59 1.02460 0.00000 0.00028 0.00009 0.00037 1.02497 D60 -3.13159 -0.00000 0.00029 0.00009 0.00037 -3.13122 D61 1.05321 0.00000 0.00035 0.00010 0.00045 1.05365 D62 -1.04060 0.00000 0.00035 0.00010 0.00045 -1.04015 D63 1.78019 -0.00000 0.00071 0.00012 0.00083 1.78102 D64 -1.35542 0.00000 0.00090 0.00011 0.00102 -1.35441 D65 -2.33061 0.00000 0.00071 0.00019 0.00089 -2.32971 D66 0.81696 0.00001 0.00090 0.00018 0.00107 0.81804 D67 -0.24784 0.00000 0.00060 0.00021 0.00081 -0.24703 D68 2.89973 0.00001 0.00080 0.00020 0.00099 2.90072 D69 0.00086 -0.00000 -0.00023 -0.00005 -0.00028 0.00057 D70 3.12916 -0.00000 -0.00027 0.00000 -0.00026 3.12889 D71 -3.13145 -0.00000 -0.00003 -0.00003 -0.00006 -3.13150 D72 -0.00315 -0.00000 -0.00006 0.00002 -0.00004 -0.00319 D73 -3.13185 0.00000 0.00025 -0.00002 0.00023 -3.13161 D74 0.01602 0.00000 0.00028 -0.00005 0.00023 0.01625 D75 0.00062 0.00000 0.00005 -0.00004 0.00001 0.00063 D76 -3.13470 0.00000 0.00008 -0.00007 0.00001 -3.13469 D77 3.13223 0.00000 -0.00002 0.00006 0.00003 3.13226 D78 -0.00697 0.00000 -0.00002 0.00003 0.00001 -0.00697 D79 0.00370 0.00000 0.00001 0.00000 0.00001 0.00371 D80 -3.13550 0.00000 0.00001 -0.00003 -0.00001 -3.13552 D81 0.00114 0.00000 0.00001 0.00003 0.00004 0.00118 D82 -3.14044 -0.00000 -0.00006 0.00001 -0.00005 -3.14049 D83 3.13633 0.00000 -0.00002 0.00006 0.00004 3.13637 D84 -0.00525 -0.00000 -0.00009 0.00005 -0.00004 -0.00529 D85 0.00453 -0.00001 -0.00009 -0.00005 -0.00014 0.00440 D86 3.13383 -0.00000 -0.00006 0.00001 -0.00005 3.13378 D87 -3.13372 -0.00000 0.00001 -0.00003 -0.00001 -3.13373 D88 -0.00442 0.00000 0.00004 0.00004 0.00007 -0.00434 D89 -3.13660 0.00000 -0.00011 0.00006 -0.00005 -3.13665 D90 0.00473 0.00000 -0.00010 0.00002 -0.00008 0.00464 D91 0.00151 -0.00000 -0.00021 0.00003 -0.00018 0.00133 D92 -3.14035 -0.00000 -0.00021 -0.00000 -0.00021 -3.14056 D93 3.14102 0.00000 0.00004 0.00000 0.00004 3.14106 D94 -0.00173 0.00000 0.00005 -0.00001 0.00004 -0.00169 D95 -0.00298 0.00000 0.00004 0.00003 0.00007 -0.00292 D96 3.13745 0.00000 0.00005 0.00001 0.00007 3.13752 D97 3.13986 -0.00000 -0.00005 -0.00002 -0.00006 3.13979 D98 -0.00057 -0.00000 -0.00006 0.00000 -0.00006 -0.00063 D99 -0.00175 0.00000 0.00002 -0.00001 0.00002 -0.00173 D100 3.14101 0.00000 0.00001 0.00001 0.00002 3.14103 D101 3.14025 -0.00000 -0.00004 -0.00002 -0.00006 3.14019 D102 -0.00096 -0.00000 -0.00003 -0.00001 -0.00004 -0.00099 D103 -0.00108 -0.00000 -0.00004 0.00002 -0.00002 -0.00111 D104 3.14090 0.00000 -0.00003 0.00003 -0.00000 3.14089 D105 -3.13992 0.00000 0.00003 0.00002 0.00005 -3.13987 D106 0.00216 0.00000 0.00004 0.00002 0.00006 0.00222 D107 0.00141 0.00000 0.00004 -0.00002 0.00002 0.00143 D108 -3.13969 0.00000 0.00004 -0.00002 0.00003 -3.13966 D109 -0.00004 0.00000 0.00002 -0.00000 0.00002 -0.00002 D110 -3.14116 0.00000 0.00001 -0.00001 0.00001 -3.14116 D111 3.14117 -0.00000 0.00001 -0.00001 -0.00000 3.14117 D112 0.00005 -0.00000 0.00001 -0.00002 -0.00001 0.00003 D113 -0.00062 -0.00000 -0.00001 0.00000 -0.00001 -0.00063 D114 3.14102 -0.00000 -0.00001 -0.00000 -0.00001 3.14101 D115 3.14048 -0.00000 -0.00002 -0.00000 -0.00002 3.14046 D116 -0.00107 -0.00000 -0.00001 -0.00000 -0.00001 -0.00109 D117 0.00085 -0.00000 0.00001 -0.00001 -0.00001 0.00084 D118 -3.14058 -0.00000 -0.00000 -0.00001 -0.00001 -3.14059 D119 -3.14120 -0.00000 0.00001 -0.00001 0.00000 -3.14120 D120 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D121 -0.00053 0.00000 -0.00001 0.00002 0.00001 -0.00052 D122 3.14090 0.00000 -0.00000 0.00001 0.00001 3.14091 D123 3.14102 0.00000 -0.00002 0.00002 0.00000 3.14102 D124 -0.00074 0.00000 -0.00001 0.00001 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000060 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.004514 0.000006 NO RMS Displacement 0.001193 0.000004 NO Predicted change in Energy=-7.423072D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757023 -1.461369 2.590731 2 9 0 -3.559523 -1.032924 1.725332 3 9 0 -6.950822 -0.992596 -1.510440 4 8 0 -0.808827 0.390791 -1.202189 5 7 0 -2.249198 1.997376 0.860821 6 7 0 1.599102 -1.026072 0.197939 7 7 0 -2.026458 2.788169 -0.224181 8 7 0 -3.930407 3.411515 0.842608 9 7 0 8.789076 0.599330 -1.731249 10 6 0 -1.522665 -0.148219 -0.110395 11 6 0 -0.843180 -1.504397 0.247293 12 6 0 -1.420973 0.829855 1.082550 13 6 0 -2.986247 -0.387808 -0.484290 14 6 0 -0.758320 -2.412446 -0.974721 15 6 0 0.515219 -1.313435 0.857170 16 6 0 -3.938974 -0.817265 0.439701 17 6 0 -3.441369 -0.171855 -1.786876 18 6 0 2.687333 -0.897520 1.033011 19 6 0 -5.272424 -1.027446 0.130036 20 6 0 -4.768938 -0.370547 -2.151557 21 6 0 -3.390765 2.374767 1.466170 22 6 0 2.413680 -1.096835 2.367399 23 6 0 -5.663201 -0.796266 -1.181022 24 6 0 3.995363 -0.576633 0.459165 25 6 0 -3.063841 3.616103 -0.179363 26 6 0 5.137993 -0.440134 1.264122 27 6 0 4.125038 -0.398808 -0.927322 28 6 0 6.368601 -0.138238 0.708754 29 6 0 5.351472 -0.096810 -1.494733 30 6 0 6.486551 0.036119 -0.680066 31 6 0 7.750749 0.345699 -1.257111 32 1 0 -1.483959 -1.972877 1.003114 33 1 0 -0.379872 1.149012 1.186078 34 1 0 -1.743976 0.371786 2.018305 35 1 0 -0.114971 -1.965896 -1.734176 36 1 0 -1.749188 -2.572161 -1.407563 37 1 0 -0.343374 -3.384507 -0.699407 38 1 0 -1.062136 1.328799 -1.269918 39 1 0 -2.719625 0.156283 -2.527275 40 1 0 -5.976186 -1.356253 0.884332 41 1 0 -5.110804 -0.200772 -3.165784 42 1 0 -3.772187 1.875571 2.346417 43 1 0 3.087064 -1.059459 3.211866 44 1 0 -3.186679 4.400060 -0.913401 45 1 0 5.066625 -0.571623 2.339404 46 1 0 3.243947 -0.501830 -1.551221 47 1 0 7.244673 -0.035557 1.340238 48 1 0 5.441180 0.038148 -2.567518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423241 0.000000 3 F 8.743582 4.687510 0.000000 4 O 4.502070 4.261886 6.303402 0.000000 5 N 4.898252 3.412777 6.055417 2.985263 0.000000 6 N 2.573720 5.379999 8.718995 3.125057 4.938630 7 N 5.807759 4.555397 6.340189 2.861214 1.360954 8 N 6.983763 4.546405 5.835746 4.801066 2.196949 9 N 9.350928 12.926721 15.821737 9.614735 11.424397 10 C 3.770600 2.881213 5.669038 1.411422 2.464688 11 C 2.837993 3.128163 6.376116 2.386193 3.823050 12 C 3.502569 2.908008 6.373708 2.405729 1.448525 13 C 4.961891 2.372182 4.139638 2.421312 2.835783 14 C 3.989143 4.127966 6.375739 2.812904 5.003844 15 C 1.756584 4.175634 7.839023 2.983026 4.313175 16 C 5.205208 1.357696 3.592355 3.735374 3.309817 17 C 6.201031 3.618149 3.614732 2.754760 3.624518 18 C 2.543720 6.286561 9.968561 4.344997 5.725330 19 C 6.526680 2.340732 2.347210 4.869283 4.338604 20 C 7.363114 4.114814 2.357666 4.142875 4.585909 21 C 5.760619 3.421696 5.733528 4.209835 1.346123 22 C 1.710927 6.007952 10.136192 5.033840 5.795373 23 C 7.475812 3.595603 1.343513 4.997450 4.860964 24 C 3.976578 7.673831 11.129749 5.174577 6.766194 25 C 6.932038 5.048467 6.174179 4.066190 2.089474 26 C 4.689958 8.729885 12.415427 6.491363 7.789396 27 C 4.984902 8.154211 11.107082 5.004202 7.040599 28 C 6.064843 10.020058 13.530032 7.446278 8.879777 29 C 6.297777 9.521080 12.334873 6.186487 8.228270 30 C 6.765210 10.385201 13.502250 7.322632 9.084832 31 C 8.184350 11.777854 14.764531 8.559871 10.354353 32 H 2.793595 2.390204 6.096351 3.302437 4.045831 33 H 3.174850 3.893818 7.418562 2.542188 2.078435 34 H 3.153272 2.314143 6.436212 3.353573 2.058534 35 H 4.440692 4.970269 6.908416 2.513647 5.195812 36 H 4.847816 3.932124 5.437150 3.115372 5.126036 37 H 3.966654 4.664003 7.073710 3.836966 5.918711 38 H 5.098920 4.559188 6.334299 0.973967 2.529062 39 H 6.395144 4.494920 4.500767 2.337091 3.884600 40 H 6.946866 2.579163 2.610957 5.840148 5.013763 41 H 8.316127 5.198265 2.598617 4.765780 5.406865 42 H 5.631039 2.981663 5.762417 4.855788 2.131039 43 H 2.444674 6.810845 11.093412 6.063421 6.583870 44 H 7.885942 6.051383 6.603481 4.670312 3.130435 45 H 4.407661 8.660272 12.626066 6.927486 7.893493 46 H 4.925573 7.570011 10.206655 4.164561 6.499124 47 H 6.759162 10.856966 14.510492 8.456038 9.720918 48 H 7.127230 10.029378 12.479645 6.407110 8.644882 6 7 8 9 10 6 N 0.000000 7 N 5.279328 0.000000 8 N 7.119217 2.269718 0.000000 9 N 7.619674 11.137237 13.278493 0.000000 10 C 3.257472 2.981464 4.401948 10.465085 0.000000 11 C 2.489171 4.477561 5.835372 10.055877 1.558479 12 C 3.653472 2.430874 3.608296 10.593192 1.545991 13 C 4.679556 3.328014 4.133636 11.882238 1.529469 14 C 2.975668 5.405356 6.876289 10.039716 2.541261 15 C 1.300756 4.944956 6.487600 8.877798 2.539071 16 C 5.547281 4.134925 4.247940 12.989342 2.566861 17 C 5.484115 3.633968 4.471452 12.254860 2.548053 18 C 1.377722 6.114299 7.899273 6.863888 4.426387 19 C 6.871861 5.022019 4.691817 14.277134 3.858956 20 C 6.819221 4.605807 4.896136 13.599157 3.841102 21 C 6.170323 2.211225 1.324722 12.717083 3.512950 22 C 2.318427 6.443940 7.930804 7.766696 4.747014 23 C 7.395633 5.195154 4.980269 14.529926 4.325535 24 C 2.451999 6.931895 8.880888 5.400045 5.563862 25 C 6.590537 1.328024 1.355440 12.328865 4.068181 26 C 3.742168 7.997896 9.861478 4.835612 6.807266 27 C 2.835494 6.963629 9.085230 4.836924 5.711979 28 C 4.878248 8.939309 10.894413 3.515155 7.933674 29 C 4.220065 8.023170 10.194350 3.515348 7.012331 30 C 5.078021 8.958400 11.055534 2.593032 8.031565 31 C 6.468516 10.130468 12.257955 1.169298 9.357089 32 H 3.324156 4.946525 5.916295 10.937470 2.137938 33 H 3.102216 2.717887 4.224120 9.637560 2.160931 34 H 4.055109 3.308692 3.924628 11.182849 2.202441 35 H 2.748524 5.341816 7.079119 9.266200 2.814643 36 H 4.022322 5.496400 6.754656 11.009911 2.758524 37 H 3.184440 6.415648 7.837764 10.016850 3.494456 38 H 3.844764 2.037951 4.126433 9.888950 1.933433 39 H 5.241770 3.565325 4.839281 11.544702 2.714175 40 H 7.613484 5.831413 5.188311 15.122120 4.720453 41 H 7.551065 5.205765 5.523510 13.996597 4.713057 42 H 6.471957 3.238576 2.155366 13.268062 3.897692 43 H 3.361384 7.263523 8.651468 7.726507 5.754770 44 H 7.319951 2.102221 2.148003 12.590994 4.909237 45 H 4.100745 8.256633 9.952506 5.638971 7.042693 46 H 2.457622 6.353133 8.515635 5.656273 4.992154 47 H 5.844523 9.817062 11.705228 3.496040 8.887252 48 H 4.851998 8.295749 10.527830 3.496095 7.386969 11 12 13 14 15 11 C 0.000000 12 C 2.545630 0.000000 13 C 2.524821 2.527404 0.000000 14 C 1.524819 3.896664 3.050138 0.000000 15 C 1.501221 2.897124 3.862197 2.487077 0.000000 16 C 3.176965 3.076782 1.394948 3.829066 4.501144 17 C 3.558665 3.649524 1.396603 3.588676 4.893748 18 C 3.667448 4.456956 5.895042 4.265971 2.218554 19 C 4.456392 4.380699 2.452170 4.849314 5.840148 20 C 4.738320 4.807211 2.440914 4.651812 6.153356 21 C 4.798308 2.532587 3.405840 5.983738 5.406517 22 C 3.907441 4.479680 6.147688 4.791887 2.435541 23 C 5.076823 5.075877 2.796133 5.168410 6.526452 24 C 4.931241 5.630587 7.047598 5.293745 3.579481 25 C 5.597578 3.471976 4.016254 6.503185 6.179354 26 C 6.159628 6.683253 8.310412 6.608247 4.722107 27 C 5.223527 6.025565 7.125081 5.282439 4.129376 28 C 7.354531 7.858397 9.433919 7.668058 5.972035 29 C 6.587084 7.305279 8.403763 6.554551 5.513707 30 C 7.547062 8.140379 9.484300 7.653133 6.311988 31 C 8.918616 9.477812 10.789735 8.949378 7.718537 32 H 1.096055 2.804565 2.642288 2.152116 2.110184 33 H 2.852463 1.093833 3.456173 4.182852 2.640646 34 H 2.732760 1.090778 2.895376 4.204958 3.048305 35 H 2.160901 4.178015 3.506680 1.090906 2.745528 36 H 2.167838 4.228724 2.674724 1.093015 3.441068 37 H 2.163530 4.700791 4.001408 1.092190 2.729369 38 H 3.221315 2.431422 2.695580 3.765151 3.740849 39 H 3.738600 3.895001 2.130941 3.585458 4.907011 40 H 5.174506 5.056513 3.427936 5.638949 6.491603 41 H 5.617931 5.720611 3.426242 5.351297 7.005306 42 H 4.940605 2.866895 3.708569 6.204872 5.547023 43 H 4.943024 5.331594 7.141274 5.843377 3.496210 44 H 6.457694 4.455098 4.811235 7.232629 7.034415 45 H 6.338201 6.755202 8.535560 6.949966 4.843820 46 H 4.576505 5.520110 6.321919 4.472241 3.728942 47 H 8.292490 8.712564 10.398304 8.663518 6.866723 48 H 7.056613 7.812742 8.691536 6.853919 6.149826 16 17 18 19 20 16 C 0.000000 17 C 2.371035 0.000000 18 C 6.653300 6.785229 0.000000 19 C 1.384976 2.785560 8.011864 0.000000 20 C 2.757356 1.391011 8.124971 2.427072 0.000000 21 C 3.397535 4.131604 6.916557 4.111076 4.745952 22 C 6.644576 7.238451 1.376664 8.005423 8.516951 23 C 2.366462 2.386103 8.639654 1.387452 1.386680 24 C 7.938008 7.779044 1.463971 9.284580 9.147202 25 C 4.561124 4.132220 7.410711 5.151321 4.763432 26 C 9.122128 9.109665 2.503667 10.488463 10.479455 27 C 8.189758 7.618455 2.481655 9.477630 8.977882 28 C 10.333420 10.122490 3.772717 11.689272 11.501310 29 C 9.517009 8.798013 3.758758 10.787637 10.145395 30 C 10.520157 9.991590 4.270874 11.834733 11.358552 31 C 11.869342 11.216596 5.694597 13.168627 12.572017 32 H 2.771276 3.854760 4.307779 4.001071 4.828095 33 H 4.134069 4.467203 3.690456 5.457953 5.719507 34 H 2.953617 4.201915 4.713644 4.239500 5.204729 35 H 4.546217 3.779720 4.080645 5.563748 4.937485 36 H 3.359643 2.961220 5.333249 4.142891 3.810449 37 H 4.562525 4.593615 4.286206 5.526233 5.547821 38 H 3.975498 2.860062 4.931378 5.023772 4.171983 39 H 3.352246 1.084795 6.559064 3.870309 2.149046 40 H 2.153703 3.868261 8.676929 1.082755 3.412577 41 H 3.840933 2.165465 8.884046 3.401755 1.083675 42 H 3.303748 4.624446 7.151256 3.948489 5.125458 43 H 7.557034 8.270169 2.221130 8.909531 9.537173 44 H 5.442179 4.661569 8.145974 5.907361 5.176414 45 H 9.207063 9.464246 2.733844 10.582297 10.814225 46 H 7.460403 6.697601 2.672946 8.696635 8.036415 47 H 11.247044 11.135031 4.648303 12.614522 12.515259 48 H 9.887486 8.919259 4.628494 11.099261 10.226757 21 22 23 24 25 21 C 0.000000 22 C 6.823182 0.000000 23 C 4.714557 8.827097 0.000000 24 C 8.017462 2.532526 9.799302 0.000000 25 C 2.087000 7.661658 5.218141 8.235235 0.000000 26 C 8.983552 3.011703 11.080223 1.404347 9.263195 27 C 8.361149 3.777720 9.799590 1.403845 8.267946 28 C 10.106142 4.394476 12.197071 2.426262 10.190917 29 C 9.555226 4.954466 11.041317 2.426310 9.291577 30 C 10.374824 5.211420 12.188531 2.807014 10.211609 31 C 11.647606 6.610771 13.462687 4.230748 11.349557 32 H 4.769942 4.221411 4.860137 5.680523 5.927139 33 H 3.262883 3.774027 6.107441 4.759089 3.892898 34 H 2.651170 4.423213 5.192337 6.022493 4.134898 35 H 6.309865 4.896148 5.697093 4.861650 6.501691 36 H 5.951909 5.810026 4.304024 6.361342 6.444486 37 H 6.866262 4.715940 5.935613 5.296327 7.528607 38 H 3.742023 5.585254 5.068886 5.674389 3.229224 39 H 4.617326 7.202705 3.374076 7.385597 4.195417 40 H 4.576402 8.523886 2.162690 10.011011 5.859823 41 H 5.571977 9.382798 2.144536 9.808354 5.260922 42 H 1.081441 6.862987 4.812221 8.361211 3.148138 43 H 7.536819 1.080726 9.794584 2.938621 8.437710 44 H 3.131424 8.505500 5.762516 8.844950 1.080967 45 H 8.998400 2.704579 11.294823 2.164007 9.486080 46 H 7.835742 4.049562 8.919699 2.147527 7.656863 47 H 10.905873 5.051720 13.173787 3.409849 11.041253 48 H 9.986675 5.899775 11.221671 3.410154 9.531024 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383464 2.788946 0.000000 29 C 2.788320 1.384666 2.427267 0.000000 30 C 2.413564 2.413926 1.404682 1.403481 0.000000 31 C 3.714922 3.716024 2.451357 2.451288 1.423734 32 H 6.802034 6.137192 8.069402 7.515450 8.390363 33 H 5.742674 5.211182 6.886708 6.448808 7.201999 34 H 6.970617 6.611796 8.233405 7.931355 8.668070 35 H 6.237898 4.591781 7.165540 5.782112 6.978489 36 H 7.688738 6.281769 8.735061 7.520261 8.669474 37 H 6.524581 5.378944 7.587608 6.623651 7.638647 38 H 6.927631 5.478026 7.828358 6.573984 7.681251 39 H 8.744859 7.051055 9.651657 8.140811 9.390436 40 H 11.158336 10.306964 12.405973 11.643108 12.637477 41 H 11.167775 9.505299 12.115804 10.595397 11.863117 42 H 9.269582 8.846260 10.467710 10.093853 10.852874 43 H 2.895441 4.318185 4.228795 5.310961 5.282417 44 H 9.872652 8.745887 10.701912 9.667461 10.614603 45 H 1.085640 3.404108 2.131194 3.873912 3.391569 46 H 3.393725 1.084521 3.873390 2.146833 3.400409 47 H 2.146528 3.873746 1.084813 3.409550 2.159054 48 H 3.873260 2.147884 3.409571 1.084955 2.157610 31 32 33 34 35 31 C 0.000000 32 H 9.785921 0.000000 33 H 8.527690 3.316425 0.000000 34 H 10.043846 2.568203 1.776925 0.000000 35 H 8.212224 3.060545 4.277933 4.711638 0.000000 36 H 9.939082 2.498170 4.738051 4.517015 1.773386 37 H 8.929742 2.488416 4.910110 4.843282 1.770698 38 H 8.867559 4.030592 2.555332 3.491875 3.459433 39 H 10.548835 4.303933 4.499882 4.654098 3.452082 40 H 13.996827 4.535905 6.138903 4.709948 6.448417 41 H 13.013886 5.802937 6.568283 6.207909 5.488489 42 H 12.169798 4.674505 3.658152 2.546108 6.692035 43 H 6.610309 5.158214 4.582664 5.178030 5.961375 44 H 11.669761 6.869251 4.780721 5.186838 7.115789 45 H 4.580494 6.830764 5.827098 6.883125 6.736987 46 H 4.595223 5.571508 4.832199 6.195490 3.668691 47 H 2.673517 8.947395 7.717555 9.023387 8.206254 48 H 2.673175 8.046812 7.014852 8.530390 5.965020 36 37 38 39 40 36 H 0.000000 37 H 1.771357 0.000000 38 H 3.963392 4.801807 0.000000 39 H 3.104820 4.639489 2.388098 0.000000 40 H 4.959710 6.192787 5.999848 4.952980 0.000000 41 H 4.473845 6.240799 4.724998 2.500584 4.299705 42 H 6.161754 6.978698 4.552056 5.274155 4.176122 43 H 6.856875 5.698404 6.557898 8.254296 9.362051 44 H 7.135996 8.290335 3.751457 4.564249 6.644421 45 H 8.031016 6.812839 7.362100 9.210868 11.165865 46 H 5.407246 4.680201 4.687503 6.078650 9.574591 47 H 9.740345 8.541316 8.813482 10.690262 13.294480 48 H 7.736963 6.976064 6.755936 8.161759 12.008991 41 42 43 44 45 41 H 0.000000 42 H 6.040485 0.000000 43 H 10.421939 7.510841 0.000000 44 H 5.472032 4.164406 9.283536 0.000000 45 H 11.576903 9.171336 2.217619 10.169336 0.000000 46 H 8.514653 8.370767 4.798183 8.110998 4.296974 47 H 13.152542 11.226576 4.673016 11.557106 2.455523 48 H 10.571631 10.602311 6.336235 9.808279 4.958830 46 47 48 46 H 0.000000 47 H 4.958201 0.000000 48 H 2.480377 4.304484 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936304 0.0606380 0.0594562 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4869867411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= 0.000032 -0.000010 0.000057 Rot= 1.000000 -0.000025 -0.000002 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3212 501. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2906 1152. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674567 A.U. after 7 cycles NFock= 7 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 -0.000015867 -0.000010277 -0.000025321 2 9 -0.000001512 -0.000006024 -0.000005529 3 9 -0.000001346 0.000002381 -0.000000123 4 8 0.000011015 0.000016791 0.000001296 5 7 -0.000007809 -0.000000388 0.000007127 6 7 0.000001655 0.000000308 0.000008753 7 7 -0.000010337 -0.000010119 -0.000000138 8 7 0.000018608 -0.000001918 -0.000006017 9 7 -0.000012704 0.000006336 0.000010275 10 6 0.000017249 -0.000012552 0.000005099 11 6 -0.000006223 0.000020857 -0.000016467 12 6 0.000007359 0.000009453 0.000011202 13 6 -0.000021784 0.000000710 -0.000018523 14 6 0.000004217 -0.000012990 -0.000007522 15 6 0.000006440 0.000002429 0.000018150 16 6 -0.000004080 -0.000008461 0.000006633 17 6 0.000005879 -0.000000608 0.000008088 18 6 -0.000013950 -0.000001867 -0.000004575 19 6 0.000003539 0.000003710 -0.000004542 20 6 -0.000014746 -0.000002890 0.000001889 21 6 0.000022475 -0.000010633 0.000015054 22 6 0.000010557 -0.000001457 0.000007665 23 6 0.000006358 0.000005312 -0.000014620 24 6 0.000010281 -0.000000498 0.000001068 25 6 -0.000011907 0.000020518 0.000002098 26 6 0.000004661 0.000000302 -0.000008229 27 6 -0.000001010 0.000001069 -0.000009844 28 6 -0.000016411 -0.000003523 0.000001796 29 6 0.000001762 0.000002586 0.000018984 30 6 -0.000001195 0.000006453 -0.000001833 31 6 0.000019691 -0.000004845 -0.000007867 32 1 -0.000007782 -0.000002796 0.000006065 33 1 0.000000777 -0.000002560 0.000006748 34 1 0.000000266 -0.000005400 -0.000001937 35 1 -0.000000460 0.000005448 0.000000661 36 1 0.000000027 0.000003513 -0.000005739 37 1 -0.000001203 0.000000332 -0.000006159 38 1 -0.000003876 -0.000001506 -0.000001868 39 1 0.000003040 0.000003788 0.000003966 40 1 -0.000000871 -0.000002257 -0.000003471 41 1 0.000001436 0.000005388 -0.000000881 42 1 -0.000007550 -0.000016808 -0.000001329 43 1 0.000003287 -0.000004246 -0.000003256 44 1 -0.000000564 0.000004963 0.000004916 45 1 -0.000002525 -0.000004665 0.000005091 46 1 0.000000019 0.000002832 0.000003026 47 1 0.000003399 -0.000001217 0.000002118 48 1 0.000001717 0.000005028 -0.000001976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025321 RMS 0.000008555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028697 RMS 0.000005157 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= -1.03D-07 DEPred=-7.42D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 3.70D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00095 0.00265 0.00443 0.00506 0.00707 Eigenvalues --- 0.00973 0.01012 0.01293 0.01464 0.01554 Eigenvalues --- 0.01718 0.01800 0.01834 0.02029 0.02041 Eigenvalues --- 0.02084 0.02117 0.02120 0.02128 0.02156 Eigenvalues --- 0.02170 0.02172 0.02191 0.02207 0.02213 Eigenvalues --- 0.02231 0.02236 0.02257 0.02262 0.02272 Eigenvalues --- 0.02332 0.02375 0.02458 0.02562 0.02807 Eigenvalues --- 0.03094 0.03899 0.03929 0.04880 0.04999 Eigenvalues --- 0.05432 0.05638 0.05672 0.05903 0.06009 Eigenvalues --- 0.06795 0.07591 0.07937 0.09289 0.12747 Eigenvalues --- 0.15047 0.15883 0.15971 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16011 Eigenvalues --- 0.16022 0.16032 0.16114 0.16212 0.17061 Eigenvalues --- 0.17641 0.19132 0.20146 0.21945 0.22035 Eigenvalues --- 0.22547 0.22813 0.23084 0.23502 0.23795 Eigenvalues --- 0.24214 0.24269 0.24711 0.24898 0.24972 Eigenvalues --- 0.25012 0.25208 0.25516 0.25803 0.26666 Eigenvalues --- 0.27562 0.28302 0.29086 0.29876 0.30613 Eigenvalues --- 0.31888 0.32645 0.33316 0.33890 0.34288 Eigenvalues --- 0.34362 0.34527 0.34601 0.34849 0.35249 Eigenvalues --- 0.35360 0.35379 0.35416 0.35522 0.35599 Eigenvalues --- 0.35675 0.35815 0.35903 0.36064 0.36417 Eigenvalues --- 0.37336 0.39971 0.41432 0.41880 0.42236 Eigenvalues --- 0.42984 0.43104 0.44863 0.45118 0.46113 Eigenvalues --- 0.46577 0.46788 0.47041 0.47129 0.47585 Eigenvalues --- 0.48086 0.48272 0.48664 0.50555 0.52151 Eigenvalues --- 0.52861 0.53029 0.54256 0.55813 0.59597 Eigenvalues --- 0.61313 0.64311 1.22142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.96306023D-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: 1.24550 0.14679 -0.56321 0.04103 0.12988 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071503 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31946 -0.00002 -0.00005 -0.00002 -0.00007 3.31939 R2 3.23318 0.00001 0.00001 0.00002 0.00003 3.23322 R3 2.56567 -0.00000 -0.00002 0.00001 -0.00002 2.56566 R4 2.53887 0.00000 0.00005 -0.00002 0.00002 2.53889 R5 2.66720 0.00001 0.00002 -0.00000 0.00001 2.66721 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57183 0.00001 0.00002 0.00000 0.00002 2.57185 R8 2.73732 -0.00001 0.00002 -0.00001 0.00001 2.73732 R9 2.54380 -0.00002 -0.00006 0.00000 -0.00006 2.54374 R10 2.45807 -0.00000 -0.00001 0.00000 -0.00001 2.45807 R11 2.60352 -0.00001 -0.00002 -0.00000 -0.00002 2.60350 R12 2.50960 0.00001 -0.00001 0.00002 0.00001 2.50961 R13 2.50336 0.00001 0.00002 0.00001 0.00002 2.50339 R14 2.56141 -0.00001 -0.00000 -0.00001 -0.00001 2.56140 R15 2.20965 -0.00001 -0.00001 0.00000 -0.00001 2.20964 R16 2.94510 -0.00001 -0.00006 -0.00002 -0.00009 2.94501 R17 2.92150 0.00001 -0.00003 0.00004 0.00001 2.92151 R18 2.89028 0.00003 -0.00000 0.00009 0.00009 2.89037 R19 2.88149 0.00001 0.00001 0.00001 0.00002 2.88151 R20 2.83690 0.00000 -0.00001 0.00002 0.00000 2.83690 R21 2.07124 0.00001 0.00002 0.00000 0.00003 2.07127 R22 2.06704 0.00000 -0.00000 0.00001 0.00000 2.06705 R23 2.06127 -0.00000 0.00001 -0.00001 0.00000 2.06127 R24 2.63607 0.00001 0.00001 0.00001 0.00002 2.63609 R25 2.63920 -0.00001 -0.00004 0.00001 -0.00003 2.63916 R26 2.06151 -0.00000 -0.00001 0.00000 -0.00001 2.06151 R27 2.06550 0.00000 0.00002 -0.00000 0.00001 2.06551 R28 2.06394 0.00000 0.00001 -0.00000 0.00000 2.06394 R29 2.61722 -0.00000 0.00002 -0.00001 0.00001 2.61723 R30 2.62863 0.00001 0.00002 0.00000 0.00003 2.62866 R31 2.04996 -0.00000 0.00001 -0.00001 -0.00000 2.04996 R32 2.60152 0.00000 0.00001 0.00000 0.00001 2.60153 R33 2.76650 0.00001 -0.00001 0.00002 0.00001 2.76652 R34 2.62190 0.00000 -0.00002 0.00001 -0.00001 2.62190 R35 2.04611 0.00000 -0.00000 0.00000 0.00000 2.04611 R36 2.62045 -0.00001 -0.00002 -0.00001 -0.00003 2.62042 R37 2.04785 -0.00000 -0.00001 0.00000 -0.00001 2.04784 R38 2.04363 0.00001 0.00001 0.00000 0.00002 2.04364 R39 2.04228 0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65383 -0.00000 -0.00001 0.00000 -0.00001 2.65382 R41 2.65288 0.00000 -0.00002 0.00001 -0.00001 2.65287 R42 2.04273 0.00000 0.00001 0.00000 0.00001 2.04274 R43 2.61437 -0.00001 -0.00000 -0.00000 -0.00001 2.61436 R44 2.05156 0.00000 0.00002 -0.00000 0.00001 2.05158 R45 2.61664 -0.00000 0.00001 -0.00000 0.00001 2.61665 R46 2.04945 -0.00000 0.00001 -0.00001 0.00000 2.04945 R47 2.65446 -0.00000 -0.00002 0.00001 -0.00001 2.65445 R48 2.05000 0.00000 0.00001 0.00000 0.00001 2.05001 R49 2.65219 -0.00001 -0.00001 -0.00000 -0.00002 2.65218 R50 2.05027 0.00000 0.00000 0.00000 0.00001 2.05028 R51 2.69047 0.00001 0.00003 -0.00001 0.00002 2.69049 A1 1.55732 0.00000 0.00000 0.00000 0.00001 1.55733 A2 1.86507 0.00000 0.00000 -0.00000 -0.00000 1.86507 A3 2.09070 0.00001 0.00001 0.00005 0.00006 2.09076 A4 1.91177 0.00000 0.00002 -0.00002 0.00000 1.91178 A5 2.26792 -0.00001 -0.00001 -0.00003 -0.00004 2.26788 A6 1.95154 0.00000 -0.00001 0.00001 0.00000 1.95154 A7 1.77981 0.00001 -0.00001 0.00003 0.00002 1.77984 A8 1.78503 0.00001 0.00000 0.00003 0.00003 1.78506 A9 1.86434 0.00001 0.00006 -0.00002 0.00003 1.86438 A10 1.89866 -0.00001 0.00008 -0.00007 0.00000 1.89866 A11 1.93338 0.00000 -0.00005 0.00010 0.00005 1.93343 A12 1.92277 -0.00001 0.00001 -0.00007 -0.00006 1.92271 A13 1.91453 -0.00001 0.00002 -0.00005 -0.00003 1.91450 A14 1.92910 0.00001 -0.00011 0.00011 0.00001 1.92910 A15 1.93750 0.00001 -0.00003 0.00005 0.00003 1.93753 A16 1.95742 -0.00000 0.00003 -0.00003 0.00000 1.95742 A17 1.84972 -0.00000 0.00004 -0.00005 -0.00001 1.84970 A18 1.92941 -0.00000 0.00006 -0.00002 0.00004 1.92944 A19 1.90778 -0.00000 -0.00006 0.00004 -0.00002 1.90776 A20 1.87887 0.00000 -0.00004 0.00001 -0.00004 1.87884 A21 1.93285 0.00001 -0.00001 0.00007 0.00006 1.93291 A22 1.90024 -0.00000 0.00003 -0.00001 0.00002 1.90026 A23 1.87600 -0.00000 -0.00004 0.00001 -0.00002 1.87597 A24 1.89677 0.00000 0.00013 -0.00005 0.00008 1.89685 A25 1.95715 -0.00000 -0.00012 0.00001 -0.00011 1.95704 A26 1.89989 -0.00000 0.00001 -0.00003 -0.00002 1.89987 A27 2.14107 0.00000 0.00000 -0.00000 0.00000 2.14107 A28 2.11253 -0.00000 -0.00002 0.00002 0.00000 2.11253 A29 2.02955 -0.00000 0.00002 -0.00002 -0.00001 2.02954 A30 1.92514 -0.00001 0.00001 -0.00004 -0.00003 1.92511 A31 1.93257 0.00000 -0.00003 0.00001 -0.00002 1.93255 A32 1.92745 0.00000 0.00003 -0.00000 0.00003 1.92748 A33 1.89521 0.00000 -0.00002 0.00001 -0.00001 1.89519 A34 1.89204 0.00000 0.00002 0.00001 0.00003 1.89207 A35 1.89040 -0.00000 -0.00001 0.00001 0.00001 1.89040 A36 1.98675 0.00000 0.00002 -0.00000 0.00001 1.98677 A37 2.11154 -0.00000 -0.00008 0.00003 -0.00005 2.11150 A38 2.18488 -0.00000 0.00006 -0.00003 0.00003 2.18491 A39 2.07744 0.00000 0.00003 -0.00001 0.00002 2.07746 A40 2.04508 0.00000 0.00000 -0.00000 -0.00000 2.04508 A41 2.16060 -0.00000 -0.00003 0.00001 -0.00002 2.16058 A42 2.13347 0.00000 0.00001 0.00001 0.00002 2.13349 A43 2.05617 -0.00001 0.00001 -0.00003 -0.00002 2.05614 A44 2.09353 0.00000 -0.00002 0.00002 0.00000 2.09354 A45 2.00093 -0.00000 0.00000 -0.00000 0.00000 2.00093 A46 2.08129 -0.00000 -0.00002 0.00001 -0.00002 2.08127 A47 2.20097 0.00000 0.00002 -0.00000 0.00002 2.20098 A48 2.04560 0.00000 0.00001 0.00001 0.00002 2.04562 A49 2.11311 -0.00000 -0.00003 0.00002 -0.00002 2.11309 A50 2.12448 -0.00000 0.00002 -0.00002 0.00000 2.12448 A51 2.06672 -0.00000 -0.00002 0.00001 -0.00001 2.06670 A52 2.12242 0.00000 -0.00000 0.00000 -0.00000 2.12242 A53 2.09405 0.00000 0.00002 -0.00001 0.00002 2.09406 A54 1.93178 -0.00001 -0.00000 -0.00001 -0.00001 1.93176 A55 2.13616 0.00000 0.00004 -0.00003 0.00001 2.13618 A56 2.21520 0.00001 -0.00004 0.00004 0.00000 2.21520 A57 1.92820 -0.00001 -0.00002 -0.00001 -0.00003 1.92818 A58 2.10446 0.00001 0.00004 0.00001 0.00005 2.10451 A59 2.25046 -0.00000 -0.00002 -0.00000 -0.00002 2.25043 A60 2.06835 -0.00000 -0.00001 -0.00000 -0.00002 2.06833 A61 2.08440 0.00000 -0.00000 0.00002 0.00002 2.08442 A62 2.13043 -0.00000 0.00002 -0.00002 0.00000 2.13044 A63 2.12186 -0.00000 0.00001 -0.00000 0.00001 2.12188 A64 2.09143 0.00000 -0.00001 -0.00000 -0.00001 2.09142 A65 2.06989 -0.00000 -0.00001 0.00000 -0.00001 2.06989 A66 2.01612 -0.00002 -0.00001 -0.00004 -0.00005 2.01608 A67 2.11529 0.00001 0.00002 0.00001 0.00003 2.11533 A68 2.15173 0.00001 -0.00001 0.00003 0.00001 2.15175 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11164 A70 2.09724 -0.00000 -0.00001 -0.00000 -0.00002 2.09722 A71 2.07431 0.00000 0.00001 -0.00000 0.00001 2.07432 A72 2.11082 -0.00000 -0.00000 -0.00001 -0.00001 2.11081 A73 2.07269 -0.00000 -0.00001 -0.00001 -0.00001 2.07268 A74 2.09967 0.00000 0.00001 0.00001 0.00002 2.09970 A75 2.09287 0.00000 0.00002 -0.00000 0.00002 2.09289 A76 2.10056 0.00000 0.00000 0.00001 0.00001 2.10057 A77 2.08976 -0.00000 -0.00002 -0.00000 -0.00003 2.08973 A78 2.09339 0.00001 0.00002 0.00001 0.00003 2.09342 A79 2.10082 -0.00000 -0.00001 0.00000 -0.00001 2.10081 A80 2.08897 -0.00000 -0.00001 -0.00001 -0.00002 2.08896 A81 2.08776 -0.00001 -0.00003 0.00000 -0.00003 2.08772 A82 2.09703 0.00000 0.00002 -0.00000 0.00002 2.09705 A83 2.09840 0.00000 0.00001 0.00000 0.00001 2.09842 A84 3.14173 -0.00000 -0.00003 -0.00006 -0.00008 3.14165 A85 3.14227 -0.00001 -0.00015 0.00002 -0.00013 3.14215 D1 0.00783 0.00000 0.00000 0.00005 0.00005 0.00788 D2 -3.12825 0.00000 0.00004 0.00003 0.00007 -3.12819 D3 -0.00654 -0.00000 -0.00001 -0.00004 -0.00005 -0.00659 D4 -3.13711 0.00000 0.00002 -0.00001 0.00000 -3.13710 D5 -2.87409 -0.00000 0.00012 -0.00013 -0.00001 -2.87410 D6 -0.79894 -0.00001 0.00020 -0.00027 -0.00007 -0.79900 D7 1.32482 0.00000 0.00009 -0.00011 -0.00003 1.32479 D8 3.00334 0.00000 0.00010 0.00015 0.00025 3.00359 D9 0.01636 0.00001 -0.00002 0.00012 0.00010 0.01646 D10 -1.03726 -0.00000 0.00002 -0.00002 0.00001 -1.03725 D11 1.04722 0.00000 0.00020 -0.00004 0.00015 1.04737 D12 3.10257 0.00000 0.00020 -0.00008 0.00012 3.10270 D13 1.91388 -0.00000 0.00018 0.00002 0.00020 1.91408 D14 -2.28482 0.00000 0.00035 -0.00001 0.00034 -2.28448 D15 -0.22947 0.00000 0.00036 -0.00004 0.00031 -0.22916 D16 -0.02323 -0.00000 0.00000 -0.00004 -0.00004 -0.02327 D17 3.12819 -0.00001 -0.00016 -0.00013 -0.00029 3.12789 D18 -2.98960 -0.00001 -0.00014 -0.00008 -0.00022 -2.98982 D19 0.16181 -0.00001 -0.00030 -0.00017 -0.00048 0.16134 D20 -0.00672 -0.00000 0.00000 -0.00004 -0.00004 -0.00676 D21 3.12909 -0.00000 -0.00003 -0.00002 -0.00006 3.12904 D22 0.00153 -0.00000 -0.00001 0.00001 -0.00000 0.00152 D23 3.13991 -0.00000 -0.00005 0.00000 -0.00005 3.13986 D24 -0.00488 -0.00000 0.00003 -0.00017 -0.00014 -0.00501 D25 3.12794 -0.00000 -0.00001 -0.00001 -0.00002 3.12792 D26 0.01862 0.00000 0.00002 -0.00006 -0.00004 0.01858 D27 -3.13334 0.00001 0.00019 0.00004 0.00023 -3.13312 D28 -0.00837 0.00000 -0.00003 0.00015 0.00012 -0.00825 D29 -3.14097 -0.00000 0.00001 -0.00001 -0.00001 -3.14098 D30 -0.94363 -0.00000 0.00018 -0.00002 0.00016 -0.94347 D31 1.22432 -0.00000 0.00025 -0.00002 0.00023 1.22455 D32 -3.01329 -0.00000 0.00024 -0.00006 0.00018 -3.01311 D33 -3.00304 0.00001 0.00005 0.00012 0.00017 -3.00287 D34 -0.83509 0.00001 0.00012 0.00012 0.00024 -0.83485 D35 1.21049 0.00000 0.00011 0.00008 0.00019 1.21068 D36 1.15280 -0.00000 0.00016 0.00006 0.00022 1.15302 D37 -2.96243 0.00000 0.00023 0.00006 0.00029 -2.96214 D38 -0.91686 -0.00000 0.00022 0.00002 0.00024 -0.91662 D39 1.28324 0.00000 -0.00027 0.00012 -0.00015 1.28309 D40 -0.80333 -0.00000 -0.00037 0.00012 -0.00025 -0.80358 D41 -2.90444 0.00000 -0.00040 0.00019 -0.00021 -2.90465 D42 -2.96181 0.00000 -0.00015 0.00001 -0.00014 -2.96195 D43 1.23481 0.00000 -0.00026 0.00001 -0.00024 1.23456 D44 -0.86631 0.00000 -0.00028 0.00008 -0.00020 -0.86651 D45 -0.84312 -0.00000 -0.00018 -0.00003 -0.00021 -0.84333 D46 -2.92970 -0.00001 -0.00029 -0.00002 -0.00031 -2.93001 D47 1.25238 -0.00000 -0.00032 0.00004 -0.00027 1.25210 D48 -3.05234 0.00000 -0.00006 0.00000 -0.00006 -3.05240 D49 0.07930 0.00000 -0.00022 0.00015 -0.00007 0.07922 D50 1.17700 -0.00001 -0.00011 0.00000 -0.00011 1.17688 D51 -1.97455 -0.00001 -0.00027 0.00014 -0.00013 -1.97468 D52 -0.94656 0.00000 -0.00007 0.00005 -0.00002 -0.94658 D53 2.18508 0.00000 -0.00023 0.00019 -0.00004 2.18504 D54 1.11769 -0.00000 0.00022 0.00007 0.00029 1.11798 D55 -0.98062 0.00000 0.00027 0.00007 0.00033 -0.98029 D56 -3.07443 0.00000 0.00027 0.00005 0.00032 -3.07411 D57 -1.06609 -0.00000 0.00016 0.00007 0.00024 -1.06586 D58 3.11878 0.00000 0.00021 0.00008 0.00028 3.11906 D59 1.02497 0.00000 0.00021 0.00006 0.00027 1.02524 D60 -3.13122 0.00000 0.00022 0.00005 0.00027 -3.13095 D61 1.05365 0.00000 0.00026 0.00006 0.00032 1.05397 D62 -1.04015 0.00000 0.00027 0.00004 0.00031 -1.03985 D63 1.78102 -0.00000 0.00056 0.00001 0.00057 1.78159 D64 -1.35441 -0.00000 0.00060 -0.00001 0.00059 -1.35382 D65 -2.32971 0.00000 0.00058 0.00005 0.00063 -2.32908 D66 0.81804 0.00000 0.00062 0.00003 0.00065 0.81869 D67 -0.24703 0.00000 0.00052 0.00008 0.00060 -0.24643 D68 2.90072 0.00000 0.00056 0.00007 0.00062 2.90134 D69 0.00057 -0.00000 -0.00018 0.00010 -0.00009 0.00049 D70 3.12889 -0.00000 -0.00017 0.00005 -0.00012 3.12877 D71 -3.13150 -0.00000 -0.00003 -0.00004 -0.00007 -3.13158 D72 -0.00319 -0.00000 -0.00001 -0.00009 -0.00010 -0.00329 D73 -3.13161 0.00000 0.00015 -0.00006 0.00009 -3.13152 D74 0.01625 -0.00000 0.00015 -0.00008 0.00008 0.01632 D75 0.00063 0.00000 0.00000 0.00007 0.00007 0.00071 D76 -3.13469 0.00000 0.00000 0.00006 0.00006 -3.13463 D77 3.13226 0.00000 0.00002 0.00000 0.00002 3.13228 D78 -0.00697 0.00000 0.00001 -0.00001 -0.00000 -0.00697 D79 0.00371 0.00000 0.00000 0.00005 0.00005 0.00377 D80 -3.13552 0.00000 -0.00001 0.00004 0.00003 -3.13548 D81 0.00118 0.00000 0.00002 -0.00002 0.00000 0.00118 D82 -3.14049 -0.00000 -0.00003 -0.00001 -0.00004 -3.14052 D83 3.13637 0.00000 0.00002 -0.00000 0.00002 3.13639 D84 -0.00529 -0.00000 -0.00003 0.00001 -0.00002 -0.00532 D85 0.00440 0.00000 0.00002 0.00002 0.00004 0.00443 D86 3.13378 -0.00000 -0.00001 -0.00001 -0.00002 3.13376 D87 -3.13373 0.00000 0.00005 0.00003 0.00009 -3.13364 D88 -0.00434 0.00000 0.00003 0.00001 0.00003 -0.00431 D89 -3.13665 -0.00000 -0.00006 -0.00001 -0.00007 -3.13672 D90 0.00464 -0.00000 -0.00007 -0.00001 -0.00008 0.00456 D91 0.00133 -0.00000 -0.00010 -0.00002 -0.00012 0.00121 D92 -3.14056 -0.00000 -0.00011 -0.00002 -0.00013 -3.14070 D93 3.14106 0.00000 0.00003 -0.00001 0.00001 3.14107 D94 -0.00169 0.00000 0.00002 0.00001 0.00003 -0.00166 D95 -0.00292 0.00000 0.00004 -0.00001 0.00003 -0.00288 D96 3.13752 0.00000 0.00004 0.00001 0.00005 3.13757 D97 3.13979 -0.00000 -0.00004 -0.00000 -0.00004 3.13975 D98 -0.00063 -0.00000 -0.00004 -0.00002 -0.00006 -0.00069 D99 -0.00173 -0.00000 0.00001 -0.00001 -0.00000 -0.00173 D100 3.14103 -0.00000 0.00001 -0.00003 -0.00002 3.14101 D101 3.14019 -0.00000 -0.00003 -0.00000 -0.00003 3.14016 D102 -0.00099 -0.00000 -0.00002 -0.00000 -0.00002 -0.00102 D103 -0.00111 -0.00000 -0.00002 0.00000 -0.00002 -0.00112 D104 3.14089 -0.00000 -0.00001 -0.00000 -0.00001 3.14088 D105 -3.13987 0.00000 0.00003 0.00000 0.00003 -3.13984 D106 0.00222 0.00000 0.00003 -0.00000 0.00003 0.00225 D107 0.00143 0.00000 0.00001 -0.00000 0.00001 0.00145 D108 -3.13966 0.00000 0.00002 -0.00000 0.00002 -3.13965 D109 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 D110 -3.14116 0.00000 0.00001 0.00000 0.00001 -3.14115 D111 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D112 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14101 -0.00000 -0.00001 -0.00000 -0.00001 3.14100 D115 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 -0.00109 -0.00000 -0.00001 -0.00000 -0.00001 -0.00110 D117 0.00084 0.00000 0.00001 -0.00000 0.00001 0.00085 D118 -3.14059 0.00000 0.00002 -0.00001 0.00001 -3.14058 D119 -3.14120 0.00000 0.00001 0.00000 0.00001 -3.14119 D120 0.00055 0.00000 0.00001 -0.00001 0.00001 0.00056 D121 -0.00052 -0.00000 -0.00001 -0.00000 -0.00001 -0.00054 D122 3.14091 -0.00000 -0.00002 0.00000 -0.00001 3.14090 D123 3.14102 -0.00000 -0.00001 0.00001 -0.00000 3.14102 D124 -0.00073 -0.00000 -0.00001 0.00001 -0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002799 0.000006 NO RMS Displacement 0.000715 0.000004 NO Predicted change in Energy=-2.897529D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756838 -1.462579 2.590448 2 9 0 -3.559249 -1.032962 1.725473 3 9 0 -6.951332 -0.992135 -1.509459 4 8 0 -0.808885 0.390116 -1.202789 5 7 0 -2.248412 1.997379 0.860257 6 7 0 1.598916 -1.026136 0.197892 7 7 0 -2.025620 2.788038 -0.224844 8 7 0 -3.928997 3.412226 0.842397 9 7 0 8.788738 0.600811 -1.730612 10 6 0 -1.522621 -0.148610 -0.110779 11 6 0 -0.843326 -1.504790 0.247055 12 6 0 -1.420532 0.829615 1.082013 13 6 0 -2.986364 -0.388066 -0.484332 14 6 0 -0.758577 -2.413033 -0.974836 15 6 0 0.515065 -1.313926 0.856984 16 6 0 -3.938949 -0.817301 0.439924 17 6 0 -3.441750 -0.172194 -1.786819 18 6 0 2.687103 -0.897755 1.033030 19 6 0 -5.272520 -1.027213 0.130582 20 6 0 -4.769455 -0.370658 -2.151186 21 6 0 -3.389650 2.375248 1.465858 22 6 0 2.413455 -1.097646 2.367339 23 6 0 -5.663569 -0.796062 -1.180396 24 6 0 3.995104 -0.576498 0.459307 25 6 0 -3.062581 3.616494 -0.179755 26 6 0 5.137700 -0.440066 1.264312 27 6 0 4.124776 -0.398258 -0.927120 28 6 0 6.368274 -0.137853 0.709048 29 6 0 5.351190 -0.095935 -1.494413 30 6 0 6.486246 0.036908 -0.679713 31 6 0 7.750425 0.346806 -1.256661 32 1 0 -1.484183 -1.973101 1.002934 33 1 0 -0.379329 1.148448 1.185532 34 1 0 -1.743667 0.371700 2.017800 35 1 0 -0.114941 -1.966783 -1.734218 36 1 0 -1.749435 -2.572408 -1.407844 37 1 0 -0.344052 -3.385226 -0.699348 38 1 0 -1.062081 1.328145 -1.270640 39 1 0 -2.720103 0.155712 -2.527413 40 1 0 -5.976164 -1.355823 0.885075 41 1 0 -5.111513 -0.200908 -3.165349 42 1 0 -3.771207 1.876081 2.346073 43 1 0 3.086841 -1.060516 3.211816 44 1 0 -3.185266 4.400509 -0.913765 45 1 0 5.066320 -0.571867 2.339563 46 1 0 3.243700 -0.501216 -1.551051 47 1 0 7.244333 -0.035231 1.340568 48 1 0 5.440902 0.039335 -2.567161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422823 0.000000 3 F 8.743365 4.687502 0.000000 4 O 4.502512 4.261969 6.303516 0.000000 5 N 4.898612 3.413188 6.055592 2.985245 0.000000 6 N 2.573694 5.379611 8.719113 3.124929 4.937844 7 N 5.808242 4.555852 6.340551 2.861267 1.360963 8 N 6.984014 4.547112 5.836449 4.801149 2.196924 9 N 9.350966 12.926196 15.822016 9.614435 11.422859 10 C 3.770819 2.881276 5.669104 1.411429 2.464741 11 C 2.837921 3.128032 6.376197 2.386191 3.823019 12 C 3.502923 2.908152 6.373715 2.405741 1.448528 13 C 4.961895 2.372198 4.139657 2.421397 2.835989 14 C 3.988871 4.127957 6.376126 2.812853 5.003889 15 C 1.756544 4.175314 7.839048 2.983164 4.312952 16 C 5.204955 1.357688 3.592368 3.735461 3.310138 17 C 6.201105 3.618137 3.614747 2.754862 3.624653 18 C 2.543717 6.286070 9.968580 4.345047 5.724593 19 C 6.526381 2.340728 2.347205 4.869368 4.338872 20 C 7.363103 4.114818 2.357675 4.142988 4.586070 21 C 5.760814 3.422288 5.733878 4.209843 1.346091 22 C 1.710945 6.007444 10.136071 5.034156 5.795126 23 C 7.475636 3.595602 1.343525 4.997547 4.861159 24 C 3.976590 7.673317 11.129836 5.174477 6.765138 25 C 6.932457 5.049160 6.174946 4.066357 2.089505 26 C 4.690002 8.729326 12.415445 6.491353 7.788392 27 C 4.984884 8.153732 11.107294 5.003852 7.039270 28 C 6.064881 10.019484 13.530095 7.446172 8.878590 29 C 6.297767 9.520589 12.335130 6.186098 8.226809 30 C 6.765244 10.384677 13.502440 7.322383 9.083458 31 C 8.184398 11.777335 14.764766 8.559588 10.352897 32 H 2.793387 2.389942 6.096239 3.302429 4.045876 33 H 3.175236 3.893839 7.418645 2.542374 2.078452 34 H 3.153574 2.314059 6.435944 3.353558 2.058520 35 H 4.440377 4.970386 6.909174 2.513752 5.195919 36 H 4.847624 3.932302 5.437584 3.115002 5.126033 37 H 3.966269 4.663732 7.073847 3.837021 5.918732 38 H 5.099471 4.559316 6.334351 0.973966 2.529026 39 H 6.395349 4.494902 4.500786 2.337163 3.884653 40 H 6.946438 2.579144 2.610941 5.840227 5.014051 41 H 8.316162 5.198266 2.598642 4.765875 5.406969 42 H 5.631124 2.982046 5.762377 4.855705 2.131025 43 H 2.444722 6.810322 11.093242 6.063806 6.583728 44 H 7.886412 6.052111 6.604446 4.670543 3.130477 45 H 4.407715 8.659686 12.625987 6.927605 7.892698 46 H 4.925517 7.569576 10.206929 4.164037 6.497744 47 H 6.759224 10.856381 14.510520 8.455997 9.719795 48 H 7.127211 10.028921 12.479989 6.406590 8.643303 6 7 8 9 10 6 N 0.000000 7 N 5.278625 0.000000 8 N 7.118445 2.269682 0.000000 9 N 7.619687 11.135602 13.276491 0.000000 10 C 3.257196 2.981597 4.402129 10.464685 0.000000 11 C 2.489191 4.477598 5.835482 10.055913 1.558433 12 C 3.652745 2.430931 3.608281 10.592092 1.545994 13 C 4.679460 3.328363 4.134125 11.882093 1.529517 14 C 2.975995 5.405462 6.876594 10.040203 2.541254 15 C 1.300753 4.944850 6.487404 8.877812 2.539034 16 C 5.547084 4.135361 4.248645 12.989084 2.566917 17 C 5.484214 3.634304 4.471940 12.255021 2.548082 18 C 1.377712 6.113679 7.898421 6.863918 4.426206 19 C 6.871766 5.022433 4.692585 14.277027 3.859008 20 C 6.819381 4.606168 4.896746 13.599458 3.841158 21 C 6.169517 2.211209 1.324735 12.715313 3.513038 22 C 2.318424 6.443860 7.930390 7.766736 4.747045 23 C 7.395694 5.195529 4.980976 14.530078 4.325589 24 C 2.451985 6.930893 8.879642 5.400068 5.563576 25 C 6.589855 1.328029 1.355432 12.326933 4.068445 26 C 3.742155 7.996961 9.860180 4.835605 6.807034 27 C 2.835464 6.962259 9.083735 4.836970 5.711553 28 C 4.878228 8.938145 10.892871 3.515141 7.933377 29 C 4.220039 8.021623 10.192632 3.515392 7.011883 30 C 5.078016 8.956979 11.053817 2.593038 8.031193 31 C 6.468521 10.128934 12.256089 1.169292 9.356702 32 H 3.324204 4.946619 5.916472 10.937560 2.137897 33 H 3.101242 2.718031 4.224048 9.636247 2.160995 34 H 4.054488 3.308721 3.924543 11.181889 2.202369 35 H 2.748667 5.342024 7.079527 9.266502 2.814759 36 H 4.022536 5.496376 6.754993 11.010295 2.758373 37 H 3.185195 6.415763 7.837995 10.017976 3.494442 38 H 3.844494 2.037985 4.126442 9.888339 1.933437 39 H 5.241944 3.565567 4.839620 11.544975 2.714165 40 H 7.613327 5.831835 5.189124 15.121923 4.720501 41 H 7.551308 5.206065 5.524049 13.997079 4.713096 42 H 6.471149 3.238573 2.155384 13.266420 3.897645 43 H 3.361375 7.263556 8.651100 7.726528 5.754854 44 H 7.319334 2.102250 2.148009 12.588952 4.909548 45 H 4.100733 8.255953 9.951393 5.638962 7.042548 46 H 2.457572 6.351673 8.514176 5.656338 4.991647 47 H 5.844513 9.815975 11.703692 3.495981 8.886999 48 H 4.851969 8.294020 10.525991 3.496152 7.386460 11 12 13 14 15 11 C 0.000000 12 C 2.545539 0.000000 13 C 2.524799 2.527451 0.000000 14 C 1.524829 3.896611 3.050266 0.000000 15 C 1.501222 2.896885 3.862169 2.487120 0.000000 16 C 3.176905 3.076855 1.394959 3.829188 4.500980 17 C 3.558689 3.649539 1.396585 3.588885 4.893836 18 C 3.667448 4.456329 5.894947 4.266181 2.218545 19 C 4.456390 4.380736 2.452170 4.849550 5.840035 20 C 4.738386 4.807235 2.440926 4.652122 6.153454 21 C 4.798327 2.532537 3.406139 5.983909 5.406249 22 C 3.907428 4.479493 6.147648 4.791885 2.435536 23 C 5.076875 5.075892 2.796139 5.168733 6.526455 24 C 4.931245 5.629745 7.047471 5.294063 3.579472 25 C 5.597751 3.472042 4.016850 6.503521 6.179274 26 C 6.159636 6.682494 8.310287 6.608515 4.722108 27 C 5.223518 6.024511 7.124920 5.282872 4.129345 28 C 7.354531 7.857518 9.433770 7.668371 5.972026 29 C 6.587079 7.304165 8.403595 6.555010 5.513681 30 C 7.547076 8.139361 9.484151 7.653546 6.311988 31 C 8.918639 9.476758 10.789586 8.949818 7.718547 32 H 1.096069 2.804554 2.642128 2.152119 2.110167 33 H 2.852316 1.093835 3.456292 4.182722 2.640297 34 H 2.732648 1.090780 2.895203 4.204879 3.048065 35 H 2.160885 4.177985 3.507083 1.090902 2.745443 36 H 2.167841 4.228632 2.674738 1.093021 3.441102 37 H 2.163560 4.700738 4.001376 1.092192 2.729567 38 H 3.221300 2.431459 2.695649 3.765107 3.740951 39 H 3.738614 3.894994 2.130908 3.585601 4.907167 40 H 5.174484 5.056551 3.427934 5.639164 6.491425 41 H 5.618010 5.720612 3.426243 5.351626 7.005452 42 H 4.940512 2.866813 3.708576 6.204908 5.546680 43 H 4.943015 5.331516 7.141254 5.843337 3.496209 44 H 6.457921 4.455188 4.811905 7.233043 7.034399 45 H 6.338206 6.754616 8.535449 6.950148 4.843823 46 H 4.576475 5.518985 6.321739 4.472727 3.728885 47 H 8.292502 8.711755 10.398168 8.663810 6.866728 48 H 7.056604 7.811548 8.691355 6.854425 6.149793 16 17 18 19 20 16 C 0.000000 17 C 2.371024 0.000000 18 C 6.653031 6.785339 0.000000 19 C 1.384979 2.785534 8.011665 0.000000 20 C 2.757368 1.391025 8.125104 2.427056 0.000000 21 C 3.398035 4.131837 6.915693 4.111558 4.746248 22 C 6.644288 7.238572 1.376670 8.005140 8.517029 23 C 2.366474 2.386093 8.639636 1.387448 1.386665 24 C 7.937730 7.779160 1.463978 9.284399 9.147378 25 C 4.561860 4.132866 7.410004 5.152102 4.764173 26 C 9.121814 9.109782 2.503677 10.488221 10.479607 27 C 8.189510 7.618564 2.481651 9.477526 8.978110 28 C 10.333099 10.122604 3.772723 11.689041 11.501484 29 C 9.516760 8.798131 3.758756 10.787544 10.145653 30 C 10.519884 9.991722 4.270899 11.834590 11.358792 31 C 11.869078 11.216738 5.694633 13.168503 12.572284 32 H 2.771052 3.854615 4.307772 4.000900 4.827971 33 H 4.134126 4.467370 3.689608 5.457998 5.719666 34 H 2.953418 4.201717 4.713068 4.239263 5.204510 35 H 4.546564 3.780341 4.080678 5.564251 4.938216 36 H 3.359855 2.961180 5.333404 4.143250 3.810615 37 H 4.562397 4.593681 4.286787 5.526193 5.547941 38 H 3.975593 2.860119 4.931320 5.023836 4.172039 39 H 3.352227 1.084793 6.559301 3.870281 2.149059 40 H 2.153696 3.868235 8.676630 1.082755 3.412561 41 H 3.840943 2.165474 8.884278 3.401744 1.083673 42 H 3.303914 4.624367 7.150386 3.948602 5.125395 43 H 7.556736 8.270306 2.221123 8.909210 9.537246 44 H 5.442982 4.662362 8.145326 5.908253 5.177345 45 H 9.206723 9.464356 2.733844 10.581993 10.814332 46 H 7.460184 6.697693 2.672924 8.696584 8.036657 47 H 11.246714 11.135155 4.648319 12.614266 12.515428 48 H 9.887265 8.919372 4.628491 11.099223 10.227049 21 22 23 24 25 21 C 0.000000 22 C 6.822733 0.000000 23 C 4.714931 8.826987 0.000000 24 C 8.016267 2.532547 9.799326 0.000000 25 C 2.087033 7.661447 5.218915 8.234106 0.000000 26 C 8.982333 3.011742 11.080196 1.404341 9.262053 27 C 8.359742 3.777727 9.799699 1.403839 8.266492 28 C 10.104727 4.394510 12.197068 2.426256 10.189510 29 C 9.553650 4.954477 11.041454 2.426300 9.289887 30 C 10.373265 5.211465 12.188623 2.807031 10.209970 31 C 11.645941 6.610829 13.462808 4.230777 11.347761 32 H 4.770036 4.221328 4.860002 5.680547 5.927366 33 H 3.262768 3.773758 6.107531 4.757993 3.892956 34 H 2.651057 4.422988 5.192085 6.021750 4.134909 35 H 6.310106 4.896014 5.697769 4.861781 6.502148 36 H 5.952124 5.810042 4.304368 6.361575 6.444771 37 H 6.866356 4.716083 5.935692 5.297141 7.528908 38 H 3.741981 5.585581 5.068933 5.674108 3.229330 39 H 4.617450 7.202980 3.374065 7.385840 4.195927 40 H 4.576926 8.523466 2.162687 10.010734 5.860611 41 H 5.572206 9.382960 2.144530 9.808653 5.261602 42 H 1.081449 6.862474 4.812210 8.360061 3.148174 43 H 7.536429 1.080725 9.794443 2.938626 8.437568 44 H 3.131463 8.505353 5.763456 8.843847 1.080973 45 H 8.997348 2.704609 11.294729 2.163999 9.485166 46 H 7.834355 4.049546 8.919852 2.147514 7.655401 47 H 10.904480 5.051768 13.173763 3.409850 11.039879 48 H 9.985008 5.899784 11.221866 3.410145 9.529166 26 27 28 29 30 26 C 0.000000 27 C 2.414568 0.000000 28 C 1.383460 2.788931 0.000000 29 C 2.788291 1.384670 2.427232 0.000000 30 C 2.413569 2.413943 1.404677 1.403472 0.000000 31 C 3.714943 3.716052 2.451377 2.451300 1.423746 32 H 6.802048 6.137236 8.069423 7.515505 8.390422 33 H 5.741706 5.209852 6.885619 6.447437 7.200748 34 H 6.969930 6.610901 8.232622 7.930405 8.667187 35 H 6.237971 4.592046 7.165655 5.782402 6.978713 36 H 7.688948 6.282068 8.735301 7.520591 8.669783 37 H 6.525299 5.379989 7.588434 6.624752 7.639657 38 H 6.927470 5.477405 7.828058 6.573289 7.680738 39 H 8.745125 7.051255 9.651915 8.141019 9.390686 40 H 11.157975 10.306792 12.405627 11.642947 12.637243 41 H 11.168056 9.505665 12.116124 10.595811 11.863514 42 H 9.268407 8.844940 10.466368 10.092389 10.851418 43 H 2.895471 4.318181 4.228825 5.310959 5.282452 44 H 9.871522 8.744430 10.700485 9.665725 10.612914 45 H 1.085648 3.404095 2.131204 3.873891 3.391582 46 H 3.393707 1.084521 3.873376 2.146852 3.400428 47 H 2.146534 3.873736 1.084817 3.409514 2.159036 48 H 3.873235 2.147885 3.409540 1.084959 2.157594 31 32 33 34 35 31 C 0.000000 32 H 9.785996 0.000000 33 H 8.526419 3.316340 0.000000 34 H 10.042933 2.568146 1.776915 0.000000 35 H 8.212475 3.060533 4.277792 4.711569 0.000000 36 H 9.939416 2.498275 4.737886 4.516951 1.773378 37 H 8.930801 2.488325 4.910012 4.843171 1.770713 38 H 8.866989 4.030575 2.555626 3.491874 3.459557 39 H 10.549089 4.303800 4.500079 4.653927 3.452682 40 H 13.996614 4.535726 6.138909 4.709716 6.448868 41 H 13.014321 5.802825 6.568448 6.207680 5.489279 42 H 12.168253 4.674474 3.658025 2.545947 6.692134 43 H 6.610360 5.158123 4.582540 5.177907 5.961206 44 H 11.667880 6.869522 4.780820 5.186866 7.116351 45 H 4.580525 6.830749 5.826351 6.882571 6.736984 46 H 4.595256 5.571550 4.830799 6.194555 3.669047 47 H 2.673514 8.947420 7.716563 9.022659 8.206346 48 H 2.673172 8.046880 7.013411 8.529383 5.965375 36 37 38 39 40 36 H 0.000000 37 H 1.771367 0.000000 38 H 3.963029 4.801855 0.000000 39 H 3.104557 4.639578 2.388119 0.000000 40 H 4.960121 6.192702 5.999916 4.952952 0.000000 41 H 4.473970 6.240972 4.725021 2.500597 4.299695 42 H 6.161860 6.978634 4.551946 5.274026 4.176309 43 H 6.856868 5.698465 6.558328 8.254608 9.361569 44 H 7.136337 8.290726 3.751625 4.564925 6.645321 45 H 8.031173 6.813376 7.362127 9.211146 11.165419 46 H 5.407563 4.681333 4.686678 6.078798 9.574495 47 H 9.740579 8.542090 8.813269 10.690543 13.294095 48 H 7.737322 6.977251 6.755057 8.161932 12.008904 41 42 43 44 45 41 H 0.000000 42 H 6.040371 0.000000 43 H 10.422100 7.510388 0.000000 44 H 5.472943 4.164446 9.283455 0.000000 45 H 11.577131 9.170299 2.217643 10.168449 0.000000 46 H 8.515030 8.369471 4.798158 8.109540 4.296955 47 H 13.152858 11.225251 4.673063 11.555705 2.455546 48 H 10.572087 10.600777 6.336233 9.806342 4.958813 46 47 48 46 H 0.000000 47 H 4.958192 0.000000 48 H 2.480397 4.304448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936023 0.0606452 0.0594574 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4854883243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= 0.000013 0.000004 0.000033 Rot= 1.000000 -0.000022 -0.000000 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1628 1464. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2051 113. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674569 A.U. after 7 cycles NFock= 7 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 -0.000004800 -0.000003286 -0.000009579 2 9 -0.000001075 -0.000005271 -0.000000709 3 9 0.000007804 0.000003970 0.000000015 4 8 -0.000002622 0.000010411 0.000002134 5 7 -0.000000013 -0.000008894 -0.000015526 6 7 -0.000000421 0.000002480 -0.000001796 7 7 0.000013581 -0.000002234 0.000005536 8 7 0.000008843 0.000004060 0.000010369 9 7 -0.000001654 0.000004492 0.000001538 10 6 0.000006205 0.000001485 0.000002209 11 6 -0.000005669 -0.000002226 -0.000009327 12 6 -0.000003783 0.000004646 0.000009875 13 6 -0.000003694 0.000005440 -0.000001243 14 6 0.000000997 -0.000006877 -0.000005057 15 6 0.000003076 -0.000005043 0.000010147 16 6 -0.000006316 -0.000000591 -0.000002166 17 6 -0.000001262 0.000003382 -0.000003874 18 6 -0.000008101 -0.000003251 -0.000000036 19 6 0.000009521 0.000000475 0.000003418 20 6 0.000000872 0.000002425 -0.000000515 21 6 -0.000007283 0.000000487 0.000009943 22 6 0.000006948 -0.000005119 0.000000741 23 6 -0.000008643 -0.000000209 -0.000012270 24 6 0.000004640 -0.000000062 0.000003798 25 6 -0.000014509 -0.000008416 0.000006491 26 6 0.000003043 -0.000001471 0.000001652 27 6 0.000002438 0.000003182 -0.000011843 28 6 -0.000002792 -0.000002026 0.000007953 29 6 -0.000003559 0.000001850 0.000004594 30 6 -0.000000754 0.000003232 -0.000005816 31 6 0.000000864 -0.000000690 0.000009070 32 1 -0.000001544 0.000000240 -0.000001040 33 1 -0.000000901 -0.000003876 -0.000000484 34 1 0.000001975 -0.000000788 0.000000831 35 1 0.000001967 0.000004740 -0.000003415 36 1 0.000002947 0.000002469 -0.000004180 37 1 -0.000000494 0.000002685 -0.000005585 38 1 -0.000001937 -0.000000298 -0.000000907 39 1 0.000003131 0.000006107 0.000000942 40 1 -0.000001487 -0.000001983 -0.000003805 41 1 0.000001126 0.000004907 -0.000002622 42 1 -0.000000857 -0.000007673 -0.000000136 43 1 0.000000405 -0.000005739 -0.000001177 44 1 0.000001358 0.000000466 0.000007403 45 1 -0.000000284 -0.000003341 0.000000449 46 1 0.000002324 0.000003152 0.000001316 47 1 0.000000158 -0.000002081 0.000003067 48 1 0.000000231 0.000004664 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015526 RMS 0.000005017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012055 RMS 0.000002818 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= -2.47D-08 DEPred=-2.90D-08 R= 8.52D-01 Trust test= 8.52D-01 RLast= 2.25D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00098 0.00247 0.00439 0.00502 0.00686 Eigenvalues --- 0.00986 0.00988 0.01285 0.01443 0.01527 Eigenvalues --- 0.01709 0.01801 0.01832 0.02030 0.02041 Eigenvalues --- 0.02101 0.02117 0.02126 0.02156 0.02170 Eigenvalues --- 0.02172 0.02186 0.02205 0.02208 0.02213 Eigenvalues --- 0.02234 0.02246 0.02256 0.02260 0.02272 Eigenvalues --- 0.02348 0.02373 0.02458 0.02727 0.02859 Eigenvalues --- 0.03106 0.03870 0.04082 0.04876 0.05006 Eigenvalues --- 0.05435 0.05634 0.05675 0.05885 0.06099 Eigenvalues --- 0.07053 0.07642 0.07932 0.09285 0.13000 Eigenvalues --- 0.14946 0.15905 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16015 Eigenvalues --- 0.16023 0.16047 0.16114 0.16245 0.17167 Eigenvalues --- 0.17632 0.19177 0.19716 0.21569 0.21992 Eigenvalues --- 0.22629 0.22837 0.23066 0.23437 0.23805 Eigenvalues --- 0.24199 0.24313 0.24720 0.24923 0.24991 Eigenvalues --- 0.25012 0.25242 0.25554 0.25992 0.27124 Eigenvalues --- 0.28064 0.28302 0.29090 0.29820 0.30531 Eigenvalues --- 0.32305 0.32693 0.33229 0.33709 0.34276 Eigenvalues --- 0.34367 0.34524 0.34599 0.34873 0.35269 Eigenvalues --- 0.35359 0.35380 0.35435 0.35533 0.35604 Eigenvalues --- 0.35677 0.35827 0.35902 0.36112 0.36370 Eigenvalues --- 0.36813 0.39965 0.41425 0.41967 0.42239 Eigenvalues --- 0.43003 0.43323 0.44963 0.45147 0.46141 Eigenvalues --- 0.46703 0.46913 0.47049 0.47124 0.47588 Eigenvalues --- 0.48135 0.48264 0.48633 0.51180 0.51735 Eigenvalues --- 0.52347 0.53048 0.54471 0.55974 0.60330 Eigenvalues --- 0.61673 0.64811 1.22313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.98076720D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91920 0.28544 -0.20464 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021225 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31939 -0.00001 -0.00001 -0.00003 -0.00005 3.31934 R2 3.23322 0.00000 0.00000 0.00002 0.00002 3.23324 R3 2.56566 0.00000 -0.00001 0.00000 -0.00000 2.56565 R4 2.53889 -0.00001 0.00001 -0.00001 -0.00000 2.53889 R5 2.66721 0.00000 0.00000 0.00001 0.00002 2.66723 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57185 -0.00001 0.00000 -0.00001 -0.00000 2.57184 R8 2.73732 -0.00001 0.00000 -0.00003 -0.00002 2.73730 R9 2.54374 0.00000 -0.00002 0.00000 -0.00001 2.54373 R10 2.45807 0.00000 -0.00000 0.00000 0.00000 2.45807 R11 2.60350 -0.00000 -0.00000 -0.00001 -0.00001 2.60349 R12 2.50961 0.00001 -0.00000 0.00001 0.00001 2.50962 R13 2.50339 -0.00001 0.00000 -0.00001 -0.00000 2.50339 R14 2.56140 -0.00000 0.00000 -0.00001 -0.00001 2.56139 R15 2.20964 -0.00000 -0.00000 -0.00000 -0.00001 2.20964 R16 2.94501 0.00001 -0.00002 0.00001 -0.00001 2.94500 R17 2.92151 -0.00000 -0.00001 -0.00000 -0.00001 2.92149 R18 2.89037 0.00000 -0.00000 0.00001 0.00001 2.89038 R19 2.88151 0.00000 0.00000 0.00001 0.00001 2.88152 R20 2.83690 0.00000 -0.00000 0.00002 0.00001 2.83691 R21 2.07127 0.00000 0.00001 0.00001 0.00002 2.07129 R22 2.06705 -0.00000 -0.00000 -0.00000 -0.00000 2.06704 R23 2.06127 -0.00000 0.00000 -0.00000 0.00000 2.06128 R24 2.63609 0.00000 0.00000 0.00000 0.00001 2.63610 R25 2.63916 0.00000 -0.00001 -0.00000 -0.00001 2.63915 R26 2.06151 0.00000 -0.00000 0.00000 0.00000 2.06151 R27 2.06551 -0.00000 0.00000 -0.00001 -0.00000 2.06551 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61723 -0.00001 0.00000 -0.00001 -0.00001 2.61722 R30 2.62866 -0.00000 0.00001 0.00000 0.00001 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04997 R32 2.60153 -0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76652 0.00000 -0.00000 0.00001 0.00001 2.76653 R34 2.62190 0.00001 -0.00000 0.00001 0.00001 2.62191 R35 2.04611 0.00000 -0.00000 0.00000 0.00000 2.04611 R36 2.62042 -0.00000 -0.00001 -0.00000 -0.00001 2.62041 R37 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R38 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04365 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04228 R40 2.65382 0.00000 -0.00000 0.00000 -0.00000 2.65382 R41 2.65287 0.00001 -0.00001 0.00002 0.00001 2.65288 R42 2.04274 -0.00000 0.00000 -0.00000 0.00000 2.04274 R43 2.61436 -0.00001 -0.00000 -0.00001 -0.00001 2.61435 R44 2.05158 -0.00000 0.00001 0.00000 0.00001 2.05158 R45 2.61665 -0.00001 0.00000 -0.00001 -0.00001 2.61664 R46 2.04945 -0.00000 0.00000 -0.00001 -0.00000 2.04944 R47 2.65445 0.00000 -0.00000 0.00001 0.00001 2.65446 R48 2.05001 0.00000 0.00000 0.00000 0.00001 2.05001 R49 2.65218 0.00000 -0.00000 -0.00000 -0.00000 2.65217 R50 2.05028 0.00000 0.00000 0.00001 0.00001 2.05028 R51 2.69049 -0.00000 0.00001 -0.00001 0.00000 2.69049 A1 1.55733 0.00000 0.00000 0.00001 0.00001 1.55734 A2 1.86507 0.00000 -0.00000 0.00000 -0.00000 1.86507 A3 2.09076 0.00000 0.00000 0.00001 0.00001 2.09077 A4 1.91178 0.00001 0.00001 0.00002 0.00003 1.91180 A5 2.26788 -0.00001 -0.00000 -0.00003 -0.00003 2.26785 A6 1.95154 -0.00000 -0.00000 0.00000 -0.00000 1.95154 A7 1.77984 -0.00001 -0.00000 -0.00002 -0.00002 1.77981 A8 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86438 0.00001 0.00002 0.00005 0.00006 1.86444 A10 1.89866 -0.00000 0.00002 -0.00004 -0.00002 1.89865 A11 1.93343 -0.00000 -0.00002 -0.00002 -0.00004 1.93338 A12 1.92271 -0.00000 0.00000 0.00001 0.00001 1.92272 A13 1.91450 -0.00000 0.00001 -0.00001 -0.00000 1.91450 A14 1.92910 0.00000 -0.00003 0.00002 -0.00000 1.92910 A15 1.93753 0.00001 -0.00001 0.00004 0.00003 1.93756 A16 1.95742 0.00000 0.00000 0.00001 0.00002 1.95743 A17 1.84970 -0.00000 0.00001 -0.00003 -0.00002 1.84968 A18 1.92944 -0.00001 0.00002 -0.00003 -0.00001 1.92943 A19 1.90776 0.00000 -0.00001 0.00002 0.00000 1.90776 A20 1.87884 0.00000 -0.00001 -0.00001 -0.00002 1.87882 A21 1.93291 -0.00001 -0.00001 -0.00004 -0.00005 1.93286 A22 1.90026 0.00001 0.00001 0.00001 0.00002 1.90028 A23 1.87597 0.00000 -0.00001 0.00002 0.00001 1.87598 A24 1.89685 -0.00000 0.00004 -0.00005 -0.00001 1.89684 A25 1.95704 0.00001 -0.00003 0.00006 0.00003 1.95707 A26 1.89987 -0.00000 0.00000 -0.00000 0.00000 1.89987 A27 2.14107 0.00001 0.00001 0.00000 0.00001 2.14108 A28 2.11253 -0.00001 -0.00001 -0.00001 -0.00002 2.11251 A29 2.02954 0.00000 0.00001 0.00001 0.00001 2.02955 A30 1.92511 -0.00000 0.00000 -0.00002 -0.00002 1.92509 A31 1.93255 0.00000 -0.00001 0.00001 0.00000 1.93256 A32 1.92748 -0.00000 0.00001 -0.00000 0.00000 1.92748 A33 1.89519 0.00000 -0.00001 0.00001 0.00000 1.89519 A34 1.89207 0.00000 0.00001 0.00000 0.00001 1.89208 A35 1.89040 -0.00000 -0.00000 0.00001 0.00000 1.89041 A36 1.98677 0.00000 0.00001 0.00000 0.00001 1.98677 A37 2.11150 0.00000 -0.00002 0.00003 0.00001 2.11150 A38 2.18491 -0.00000 0.00002 -0.00003 -0.00002 2.18489 A39 2.07746 0.00000 0.00001 -0.00000 0.00001 2.07747 A40 2.04508 -0.00000 -0.00000 0.00001 0.00001 2.04509 A41 2.16058 -0.00000 -0.00001 -0.00001 -0.00002 2.16056 A42 2.13349 0.00000 0.00000 0.00000 0.00000 2.13349 A43 2.05614 -0.00000 0.00000 -0.00002 -0.00002 2.05613 A44 2.09354 0.00000 -0.00000 0.00002 0.00001 2.09355 A45 2.00093 0.00000 0.00000 0.00000 0.00001 2.00094 A46 2.08127 0.00000 -0.00001 0.00001 0.00000 2.08127 A47 2.20098 -0.00000 0.00000 -0.00001 -0.00001 2.20097 A48 2.04562 0.00000 0.00000 0.00001 0.00001 2.04563 A49 2.11309 0.00000 -0.00001 0.00001 -0.00000 2.11308 A50 2.12448 -0.00000 0.00001 -0.00001 -0.00001 2.12447 A51 2.06670 -0.00000 -0.00001 -0.00000 -0.00001 2.06669 A52 2.12242 0.00000 -0.00000 -0.00000 -0.00000 2.12242 A53 2.09406 0.00000 0.00001 0.00001 0.00001 2.09408 A54 1.93176 -0.00000 -0.00000 -0.00001 -0.00002 1.93175 A55 2.13618 -0.00000 0.00001 -0.00001 0.00000 2.13618 A56 2.21520 0.00000 -0.00001 0.00003 0.00002 2.21522 A57 1.92818 -0.00000 -0.00000 -0.00002 -0.00002 1.92816 A58 2.10451 0.00000 0.00001 0.00001 0.00002 2.10453 A59 2.25043 0.00000 -0.00001 0.00000 -0.00000 2.25043 A60 2.06833 -0.00000 -0.00000 -0.00001 -0.00001 2.06832 A61 2.08442 0.00000 -0.00000 0.00001 0.00001 2.08442 A62 2.13044 -0.00000 0.00000 -0.00000 0.00000 2.13044 A63 2.12188 -0.00000 0.00000 -0.00001 -0.00001 2.12186 A64 2.09142 0.00000 -0.00000 0.00001 0.00001 2.09143 A65 2.06989 0.00000 -0.00000 0.00001 0.00000 2.06989 A66 2.01608 0.00000 -0.00000 0.00001 0.00001 2.01608 A67 2.11533 -0.00000 0.00000 -0.00001 -0.00001 2.11532 A68 2.15175 -0.00000 -0.00000 0.00000 -0.00000 2.15175 A69 2.11164 -0.00000 0.00000 -0.00000 -0.00000 2.11164 A70 2.09722 0.00000 -0.00000 0.00000 -0.00000 2.09722 A71 2.07432 -0.00000 0.00000 -0.00000 0.00000 2.07433 A72 2.11081 -0.00000 -0.00000 -0.00001 -0.00001 2.11080 A73 2.07268 0.00000 -0.00000 0.00000 0.00000 2.07268 A74 2.09970 0.00000 0.00000 0.00000 0.00001 2.09971 A75 2.09289 -0.00000 0.00001 -0.00000 0.00000 2.09289 A76 2.10057 -0.00000 0.00000 -0.00000 0.00000 2.10057 A77 2.08973 0.00000 -0.00001 0.00000 -0.00000 2.08973 A78 2.09342 -0.00000 0.00001 0.00000 0.00001 2.09343 A79 2.10081 -0.00000 -0.00000 -0.00000 -0.00001 2.10080 A80 2.08896 0.00000 -0.00000 0.00000 -0.00000 2.08895 A81 2.08772 0.00000 -0.00001 0.00000 -0.00000 2.08772 A82 2.09705 -0.00000 0.00001 -0.00000 0.00000 2.09705 A83 2.09842 0.00000 0.00000 0.00000 0.00000 2.09842 A84 3.14165 0.00001 -0.00000 0.00007 0.00007 3.14172 A85 3.14215 -0.00000 0.00013 -0.00030 -0.00017 3.14198 D1 0.00788 -0.00000 -0.00005 0.00001 -0.00004 0.00785 D2 -3.12819 -0.00000 -0.00002 -0.00004 -0.00006 -3.12824 D3 -0.00659 0.00000 0.00004 -0.00001 0.00004 -0.00655 D4 -3.13710 0.00000 0.00002 0.00000 0.00003 -3.13708 D5 -2.87410 -0.00000 0.00003 -0.00027 -0.00024 -2.87434 D6 -0.79900 -0.00000 0.00005 -0.00026 -0.00021 -0.79921 D7 1.32479 -0.00000 0.00002 -0.00027 -0.00025 1.32454 D8 3.00359 -0.00000 0.00002 -0.00001 0.00001 3.00360 D9 0.01646 -0.00000 -0.00002 -0.00003 -0.00005 0.01641 D10 -1.03725 0.00000 -0.00000 0.00007 0.00007 -1.03718 D11 1.04737 -0.00000 0.00004 0.00000 0.00004 1.04742 D12 3.10270 -0.00000 0.00004 0.00002 0.00006 3.10276 D13 1.91408 0.00000 0.00005 0.00011 0.00015 1.91423 D14 -2.28448 -0.00000 0.00009 0.00003 0.00013 -2.28435 D15 -0.22916 0.00000 0.00010 0.00005 0.00014 -0.22901 D16 -0.02327 -0.00000 0.00003 -0.00008 -0.00005 -0.02331 D17 3.12789 -0.00000 -0.00004 -0.00008 -0.00012 3.12778 D18 -2.98982 -0.00000 -0.00001 -0.00011 -0.00012 -2.98995 D19 0.16134 -0.00000 -0.00009 -0.00011 -0.00019 0.16115 D20 -0.00676 0.00000 0.00004 -0.00002 0.00002 -0.00674 D21 3.12904 0.00000 0.00001 0.00004 0.00005 3.12909 D22 0.00152 -0.00000 -0.00001 0.00001 0.00001 0.00153 D23 3.13986 -0.00000 -0.00003 -0.00000 -0.00003 3.13983 D24 -0.00501 0.00000 0.00001 0.00014 0.00014 -0.00487 D25 3.12792 -0.00000 0.00001 -0.00004 -0.00003 3.12789 D26 0.01858 0.00000 -0.00003 0.00015 0.00012 0.01870 D27 -3.13312 0.00000 0.00005 0.00015 0.00020 -3.13292 D28 -0.00825 -0.00001 0.00001 -0.00018 -0.00017 -0.00842 D29 -3.14098 -0.00000 0.00001 -0.00000 0.00000 -3.14098 D30 -0.94347 0.00000 0.00008 0.00007 0.00015 -0.94333 D31 1.22455 0.00000 0.00010 0.00007 0.00017 1.22472 D32 -3.01311 0.00000 0.00009 0.00005 0.00014 -3.01297 D33 -3.00287 0.00000 0.00004 0.00008 0.00013 -3.00275 D34 -0.83485 0.00000 0.00006 0.00009 0.00015 -0.83470 D35 1.21068 0.00000 0.00005 0.00007 0.00012 1.21080 D36 1.15302 0.00000 0.00007 0.00006 0.00013 1.15315 D37 -2.96214 -0.00000 0.00008 0.00007 0.00015 -2.96199 D38 -0.91662 -0.00000 0.00008 0.00004 0.00012 -0.91649 D39 1.28309 -0.00000 -0.00007 0.00012 0.00005 1.28314 D40 -0.80358 -0.00000 -0.00010 0.00015 0.00006 -0.80352 D41 -2.90465 -0.00000 -0.00011 0.00015 0.00004 -2.90461 D42 -2.96195 0.00000 -0.00004 0.00016 0.00012 -2.96183 D43 1.23456 0.00000 -0.00006 0.00019 0.00013 1.23469 D44 -0.86651 0.00000 -0.00007 0.00019 0.00011 -0.86640 D45 -0.84333 0.00000 -0.00004 0.00016 0.00012 -0.84321 D46 -2.93001 0.00000 -0.00007 0.00019 0.00013 -2.92988 D47 1.25210 0.00000 -0.00007 0.00019 0.00011 1.25222 D48 -3.05240 0.00000 -0.00001 0.00007 0.00006 -3.05234 D49 0.07922 0.00000 -0.00006 0.00015 0.00009 0.07932 D50 1.17688 -0.00000 -0.00003 0.00003 0.00001 1.17689 D51 -1.97468 -0.00000 -0.00007 0.00012 0.00004 -1.97464 D52 -0.94658 -0.00000 -0.00002 0.00002 0.00000 -0.94658 D53 2.18504 -0.00000 -0.00007 0.00010 0.00004 2.18508 D54 1.11798 0.00000 0.00005 0.00003 0.00008 1.11806 D55 -0.98029 0.00000 0.00006 0.00003 0.00009 -0.98020 D56 -3.07411 0.00000 0.00007 0.00001 0.00008 -3.07403 D57 -1.06586 -0.00000 0.00004 0.00000 0.00004 -1.06581 D58 3.11906 -0.00000 0.00005 0.00000 0.00005 3.11912 D59 1.02524 -0.00000 0.00005 -0.00001 0.00004 1.02529 D60 -3.13095 0.00000 0.00005 0.00002 0.00007 -3.13088 D61 1.05397 0.00000 0.00007 0.00002 0.00008 1.05406 D62 -1.03985 0.00000 0.00007 0.00001 0.00007 -1.03977 D63 1.78159 -0.00000 0.00012 0.00001 0.00013 1.78172 D64 -1.35382 -0.00000 0.00016 -0.00005 0.00011 -1.35372 D65 -2.32908 0.00000 0.00013 0.00005 0.00018 -2.32890 D66 0.81869 0.00000 0.00017 -0.00001 0.00016 0.81885 D67 -0.24643 0.00000 0.00012 0.00005 0.00016 -0.24626 D68 2.90134 0.00000 0.00015 -0.00001 0.00014 2.90148 D69 0.00049 -0.00000 -0.00005 0.00005 -0.00000 0.00049 D70 3.12877 0.00000 -0.00004 0.00006 0.00002 3.12879 D71 -3.13158 -0.00000 -0.00001 -0.00003 -0.00003 -3.13161 D72 -0.00329 0.00000 0.00000 -0.00002 -0.00002 -0.00330 D73 -3.13152 -0.00000 0.00004 -0.00009 -0.00004 -3.13157 D74 0.01632 -0.00000 0.00004 -0.00008 -0.00004 0.01628 D75 0.00071 -0.00000 -0.00000 -0.00001 -0.00001 0.00070 D76 -3.13463 -0.00000 -0.00000 -0.00000 -0.00001 -3.13464 D77 3.13228 0.00000 0.00000 0.00004 0.00005 3.13233 D78 -0.00697 0.00000 0.00000 0.00002 0.00002 -0.00695 D79 0.00377 0.00000 -0.00000 0.00003 0.00003 0.00380 D80 -3.13548 -0.00000 -0.00001 0.00001 0.00001 -3.13548 D81 0.00118 0.00000 0.00001 0.00002 0.00003 0.00120 D82 -3.14052 0.00000 -0.00001 0.00001 0.00001 -3.14052 D83 3.13639 0.00000 0.00001 0.00001 0.00002 3.13641 D84 -0.00532 0.00000 -0.00001 0.00001 0.00000 -0.00531 D85 0.00443 -0.00000 -0.00003 -0.00000 -0.00003 0.00440 D86 3.13376 -0.00000 -0.00001 -0.00001 -0.00002 3.13374 D87 -3.13364 -0.00000 -0.00001 0.00001 0.00000 -3.13364 D88 -0.00431 0.00000 0.00001 0.00000 0.00001 -0.00430 D89 -3.13672 -0.00000 -0.00000 -0.00009 -0.00009 -3.13681 D90 0.00456 -0.00000 -0.00001 -0.00009 -0.00010 0.00446 D91 0.00121 -0.00000 -0.00003 -0.00010 -0.00013 0.00108 D92 -3.14070 -0.00000 -0.00003 -0.00010 -0.00013 -3.14083 D93 3.14107 0.00000 0.00001 0.00000 0.00001 3.14108 D94 -0.00166 -0.00000 0.00001 -0.00002 -0.00001 -0.00168 D95 -0.00288 0.00000 0.00001 0.00002 0.00003 -0.00285 D96 3.13757 -0.00000 0.00001 0.00000 0.00001 3.13758 D97 3.13975 -0.00000 -0.00001 -0.00003 -0.00004 3.13972 D98 -0.00069 0.00000 -0.00001 -0.00000 -0.00001 -0.00070 D99 -0.00173 -0.00000 0.00000 -0.00002 -0.00002 -0.00175 D100 3.14101 0.00000 0.00001 0.00000 0.00001 3.14102 D101 3.14016 -0.00000 -0.00001 -0.00001 -0.00001 3.14015 D102 -0.00102 -0.00000 -0.00001 -0.00001 -0.00002 -0.00104 D103 -0.00112 -0.00000 -0.00000 -0.00001 -0.00001 -0.00113 D104 3.14088 -0.00000 -0.00000 -0.00002 -0.00002 3.14087 D105 -3.13984 0.00000 0.00001 0.00001 0.00001 -3.13983 D106 0.00225 0.00000 0.00001 0.00000 0.00001 0.00226 D107 0.00145 0.00000 0.00000 0.00001 0.00001 0.00145 D108 -3.13965 0.00000 0.00000 0.00000 0.00001 -3.13964 D109 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.14117 0.00000 -0.00000 0.00001 0.00001 3.14118 D112 0.00003 0.00000 -0.00000 0.00001 0.00001 0.00004 D113 -0.00063 -0.00000 -0.00000 0.00000 -0.00000 -0.00063 D114 3.14100 -0.00000 -0.00000 -0.00001 -0.00001 3.14099 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00110 -0.00000 -0.00000 -0.00001 -0.00001 -0.00111 D117 0.00085 0.00000 -0.00000 0.00001 0.00001 0.00086 D118 -3.14058 0.00000 -0.00000 0.00001 0.00001 -3.14057 D119 -3.14119 0.00000 -0.00000 0.00001 0.00001 -3.14118 D120 0.00056 0.00000 -0.00000 0.00001 0.00001 0.00057 D121 -0.00054 -0.00000 0.00000 -0.00001 -0.00001 -0.00054 D122 3.14090 -0.00000 0.00000 -0.00001 -0.00001 3.14089 D123 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000887 0.000006 NO RMS Displacement 0.000212 0.000004 NO Predicted change in Energy=-9.363373D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756803 -1.462850 2.590333 2 9 0 -3.559122 -1.032755 1.725571 3 9 0 -6.951430 -0.992012 -1.509122 4 8 0 -0.808994 0.390114 -1.203039 5 7 0 -2.248341 1.997367 0.860072 6 7 0 1.598906 -1.026074 0.197865 7 7 0 -2.025826 2.787914 -0.225164 8 7 0 -3.928927 3.412189 0.842535 9 7 0 8.788749 0.601062 -1.730392 10 6 0 -1.522589 -0.148590 -0.110914 11 6 0 -0.843324 -1.504778 0.246921 12 6 0 -1.420353 0.829692 1.081808 13 6 0 -2.986382 -0.388002 -0.484320 14 6 0 -0.758545 -2.413054 -0.974951 15 6 0 0.515053 -1.313963 0.856911 16 6 0 -3.938911 -0.817143 0.440043 17 6 0 -3.441842 -0.172215 -1.786788 18 6 0 2.687088 -0.897828 1.033023 19 6 0 -5.272505 -1.027022 0.130797 20 6 0 -4.769575 -0.370683 -2.151065 21 6 0 -3.389429 2.375251 1.465932 22 6 0 2.413445 -1.097933 2.367302 23 6 0 -5.663632 -0.795973 -1.180181 24 6 0 3.995104 -0.576517 0.459349 25 6 0 -3.062845 3.616300 -0.179926 26 6 0 5.137668 -0.440113 1.264403 27 6 0 4.124821 -0.398203 -0.927069 28 6 0 6.368255 -0.137868 0.709201 29 6 0 5.351255 -0.095847 -1.494294 30 6 0 6.486281 0.036958 -0.679551 31 6 0 7.750483 0.346880 -1.256437 32 1 0 -1.484221 -1.973064 1.002794 33 1 0 -0.379150 1.148583 1.185129 34 1 0 -1.743311 0.371833 2.017685 35 1 0 -0.114813 -1.966848 -1.734277 36 1 0 -1.749377 -2.572358 -1.408042 37 1 0 -0.344114 -3.385273 -0.699417 38 1 0 -1.062362 1.328086 -1.271007 39 1 0 -2.720219 0.155623 -2.527438 40 1 0 -5.976113 -1.355553 0.885358 41 1 0 -5.111685 -0.201004 -3.165223 42 1 0 -3.770796 1.876085 2.346232 43 1 0 3.086841 -1.060954 3.211778 44 1 0 -3.185735 4.400245 -0.913979 45 1 0 5.066245 -0.571959 2.339649 46 1 0 3.243768 -0.501131 -1.551035 47 1 0 7.244293 -0.035269 1.340758 48 1 0 5.441006 0.039473 -2.567037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422669 0.000000 3 F 8.743230 4.687500 0.000000 4 O 4.502762 4.261985 6.303450 0.000000 5 N 4.898755 3.413045 6.055453 2.985199 0.000000 6 N 2.573678 5.379516 8.719129 3.125077 4.937715 7 N 5.808532 4.555642 6.340186 2.861182 1.360961 8 N 6.984044 4.546871 5.836334 4.801176 2.196906 9 N 9.350965 12.926057 15.822138 9.614534 11.422676 10 C 3.770894 2.881301 5.669097 1.411437 2.464683 11 C 2.837912 3.128062 6.376172 2.386248 3.822964 12 C 3.503057 2.908174 6.373723 2.405725 1.448515 13 C 4.961876 2.372205 4.139644 2.421371 2.835856 14 C 3.988786 4.128109 6.376247 2.812885 5.003861 15 C 1.756520 4.175231 7.839014 2.983349 4.312918 16 C 5.204845 1.357686 3.592366 3.735447 3.309972 17 C 6.201092 3.618142 3.614744 2.754789 3.624555 18 C 2.543711 6.285934 9.968570 4.345268 5.724555 19 C 6.526240 2.340730 2.347200 4.869324 4.338702 20 C 7.363052 4.114833 2.357675 4.142918 4.585982 21 C 5.760776 3.422092 5.733869 4.209848 1.346084 22 C 1.710957 6.007298 10.136014 5.034455 5.795246 23 C 7.475525 3.595611 1.343524 4.997483 4.861027 24 C 3.976592 7.673188 11.129875 5.174676 6.765063 25 C 6.932663 5.048854 6.174496 4.066311 2.089487 26 C 4.689996 8.729150 12.415447 6.491559 7.788320 27 C 4.984891 8.153658 11.107418 5.004012 7.039164 28 C 6.064869 10.019314 13.530134 7.446364 8.878498 29 C 6.297767 9.520512 12.335290 6.186247 8.226691 30 C 6.765241 10.384557 13.502557 7.322554 9.083352 31 C 8.184396 11.777221 14.764915 8.559753 10.352788 32 H 2.793347 2.389938 6.096110 3.302460 4.045809 33 H 3.175621 3.893910 7.418626 2.542320 2.078455 34 H 3.153499 2.314167 6.436066 3.353557 2.058515 35 H 4.440268 4.970548 6.909437 2.513836 5.195920 36 H 4.847571 3.932567 5.437745 3.114897 5.125982 37 H 3.966130 4.663816 7.073891 3.837094 5.918691 38 H 5.099866 4.559261 6.334088 0.973964 2.529029 39 H 6.395367 4.494896 4.500798 2.337049 3.884574 40 H 6.946266 2.579148 2.610927 5.840195 5.013880 41 H 8.316119 5.198282 2.598658 4.765788 5.406901 42 H 5.630917 2.981841 5.762479 4.855688 2.131021 43 H 2.444748 6.810171 11.093175 6.064135 6.583921 44 H 7.886678 6.051787 6.603869 4.670503 3.130461 45 H 4.407701 8.659468 12.625926 6.927818 7.892640 46 H 4.925528 7.569550 10.207094 4.164168 6.497630 47 H 6.759212 10.856188 14.510538 8.456198 9.719710 48 H 7.127216 10.028881 12.480209 6.406711 8.643176 6 7 8 9 10 6 N 0.000000 7 N 5.278650 0.000000 8 N 7.118337 2.269690 0.000000 9 N 7.619683 11.135666 13.276358 0.000000 10 C 3.257154 2.981502 4.402122 10.464624 0.000000 11 C 2.489188 4.477542 5.835432 10.055902 1.558427 12 C 3.652554 2.430927 3.608253 10.591813 1.545987 13 C 4.679464 3.328104 4.134052 11.882114 1.529523 14 C 2.976036 5.405391 6.876630 10.040239 2.541284 15 C 1.300753 4.944931 6.487348 8.877809 2.539048 16 C 5.547046 4.135073 4.248453 12.989049 2.566930 17 C 5.484256 3.634025 4.471973 12.255141 2.548066 18 C 1.377706 6.113860 7.898366 6.863920 4.426209 19 C 6.871739 5.022088 4.692373 14.277028 3.859008 20 C 6.819425 4.605865 4.896780 13.599610 3.841154 21 C 6.169319 2.211223 1.324735 12.715040 3.513020 22 C 2.318425 6.444208 7.930436 7.766735 4.747123 23 C 7.395703 5.195184 4.980884 14.530167 4.325584 24 C 2.451987 6.931057 8.879577 5.400063 5.563565 25 C 6.589863 1.328036 1.355429 12.327039 4.068360 26 C 3.742150 7.997163 9.860089 4.835621 6.807019 27 C 2.835479 6.962361 9.083691 4.836949 5.711537 28 C 4.878223 8.938335 10.892780 3.515170 7.933355 29 C 4.220052 8.021726 10.192589 3.515365 7.011865 30 C 5.078024 8.957131 11.053755 2.593036 8.031175 31 C 6.468531 10.129087 12.256036 1.169289 9.356686 32 H 3.324211 4.946527 5.916352 10.937565 2.137879 33 H 3.101053 2.718065 4.224003 9.635891 2.160981 34 H 4.054171 3.308720 3.924495 11.181454 2.202383 35 H 2.748648 5.342018 7.079651 9.266477 2.814818 36 H 4.022553 5.496193 6.755023 11.010295 2.758373 37 H 3.185320 6.415708 7.837983 10.018132 3.494460 38 H 3.844737 2.037928 4.126469 9.888578 1.933441 39 H 5.241997 3.565334 4.839723 11.545130 2.714121 40 H 7.613286 5.831496 5.188850 15.121893 4.720508 41 H 7.551367 5.205777 5.524147 13.997290 4.713084 42 H 6.470836 3.238585 2.155395 13.265999 3.897604 43 H 3.361374 7.264002 8.651204 7.726518 5.754957 44 H 7.319421 2.102252 2.148005 12.589225 4.909467 45 H 4.100719 8.256178 9.951277 5.638993 7.042530 46 H 2.457597 6.351722 8.514153 5.656307 4.991632 47 H 5.844509 9.816189 11.703591 3.496030 8.886979 48 H 4.851989 8.294087 10.525970 3.496103 7.386444 11 12 13 14 15 11 C 0.000000 12 C 2.545536 0.000000 13 C 2.524796 2.527446 0.000000 14 C 1.524835 3.896621 3.050379 0.000000 15 C 1.501229 2.896832 3.862169 2.487122 0.000000 16 C 3.176916 3.076859 1.394962 3.829343 4.500934 17 C 3.558650 3.649531 1.396578 3.588944 4.893848 18 C 3.667445 4.456206 5.894956 4.266175 2.218539 19 C 4.456386 4.380740 2.452157 4.849701 5.839983 20 C 4.738349 4.807251 2.440926 4.652191 6.153454 21 C 4.798257 2.532502 3.406097 5.983923 5.406125 22 C 3.907440 4.479536 6.147673 4.791839 2.435537 23 C 5.076848 5.075904 2.796128 5.168844 6.526424 24 C 4.931246 5.629570 7.047496 5.294078 3.579474 25 C 5.597671 3.472022 4.016583 6.503459 6.179311 26 C 6.159631 6.682319 8.310291 6.608520 4.722100 27 C 5.223527 6.024307 7.124980 5.282914 4.129361 28 C 7.354524 7.857317 9.433785 7.668384 5.972017 29 C 6.587088 7.303944 8.403665 6.555061 5.513693 30 C 7.547080 8.139145 9.484200 7.653583 6.311993 31 C 8.918646 9.476536 10.789647 8.949862 7.718554 32 H 1.096077 2.804597 2.642048 2.152132 2.110165 33 H 2.852371 1.093833 3.456272 4.182720 2.640352 34 H 2.732628 1.090780 2.895272 4.204906 3.047870 35 H 2.160875 4.177967 3.507286 1.090902 2.745405 36 H 2.167846 4.228659 2.674856 1.093020 3.441106 37 H 2.163568 4.700743 4.001434 1.092190 2.729588 38 H 3.221367 2.431521 2.695494 3.765114 3.741216 39 H 3.738547 3.894956 2.130893 3.585594 4.907188 40 H 5.174494 5.056564 3.427924 5.639333 6.491362 41 H 5.617959 5.720625 3.426241 5.351662 7.005457 42 H 4.940389 2.866756 3.708560 6.204888 5.546439 43 H 4.943031 5.331614 7.141291 5.843275 3.496212 44 H 6.457854 4.455175 4.811617 7.232981 7.034490 45 H 6.338192 6.754461 8.535423 6.950136 4.843803 46 H 4.576491 5.518784 6.321823 4.472788 3.728911 47 H 8.292496 8.711561 10.398174 8.663820 6.866719 48 H 7.056619 7.811323 8.691451 6.854492 6.149814 16 17 18 19 20 16 C 0.000000 17 C 2.371030 0.000000 18 C 6.652968 6.785398 0.000000 19 C 1.384975 2.785526 8.011605 0.000000 20 C 2.757385 1.391029 8.125153 2.427059 0.000000 21 C 3.397905 4.131890 6.915527 4.111451 4.746328 22 C 6.644215 7.238633 1.376671 8.005049 8.517060 23 C 2.366482 2.386084 8.639627 1.387453 1.386660 24 C 7.937687 7.779252 1.463984 9.284368 9.147471 25 C 4.561499 4.132613 7.410150 5.151659 4.763859 26 C 9.121732 9.109859 2.503674 10.488147 10.479681 27 C 8.189522 7.618699 2.481665 9.477564 8.978263 28 C 10.333031 10.122704 3.772717 11.688988 11.501590 29 C 9.516780 8.798291 3.758762 10.787598 10.145840 30 C 10.519867 9.991864 4.270902 11.834600 11.358953 31 C 11.869074 11.216901 5.694638 13.168532 12.572474 32 H 2.770982 3.854491 4.307768 4.000808 4.827836 33 H 4.134142 4.467313 3.689546 5.458003 5.719633 34 H 2.953520 4.201786 4.712752 4.239381 5.204621 35 H 4.546780 3.780553 4.080613 5.564490 4.938447 36 H 3.360097 2.961177 5.333391 4.143491 3.810650 37 H 4.562479 4.593694 4.286830 5.526267 5.547948 38 H 3.975454 2.859870 4.931695 5.023634 4.171780 39 H 3.352227 1.084795 6.559391 3.870275 2.149073 40 H 2.153691 3.868228 8.676541 1.082756 3.412561 41 H 3.840959 2.165477 8.884351 3.401752 1.083673 42 H 3.303831 4.624457 7.150062 3.948584 5.125545 43 H 7.556662 8.270382 2.221123 8.909111 9.537286 44 H 5.442590 4.662057 8.145578 5.907740 5.176938 45 H 9.206598 9.464397 2.733835 10.581865 10.814360 46 H 7.460236 6.697846 2.672941 8.696667 8.036835 47 H 11.246628 11.135249 4.648314 12.614190 12.515524 48 H 9.887323 8.919562 4.628502 11.099326 10.227278 21 22 23 24 25 21 C 0.000000 22 C 6.822670 0.000000 23 C 4.714931 8.826947 0.000000 24 C 8.016076 2.532549 9.799357 0.000000 25 C 2.087033 7.661731 5.218501 8.234260 0.000000 26 C 8.982109 3.011727 11.080194 1.404340 9.262235 27 C 8.359573 3.777739 9.799801 1.403844 8.266620 28 C 10.104495 4.394490 12.197097 2.426249 10.189700 29 C 9.553471 4.954475 11.041584 2.426295 9.290031 30 C 10.373060 5.211456 12.188716 2.807028 10.210148 31 C 11.645738 6.610820 13.462927 4.230774 11.347954 32 H 4.769923 4.221320 4.859876 5.680553 5.927215 33 H 3.262721 3.773984 6.107515 4.757817 3.892971 34 H 2.651003 4.422790 5.192209 6.021394 4.134880 35 H 6.310172 4.895923 5.698013 4.861732 6.502187 36 H 5.952170 5.810012 4.304516 6.361571 6.444607 37 H 6.866317 4.716018 5.935728 5.297232 7.528837 38 H 3.742009 5.586063 5.068685 5.674470 3.229291 39 H 4.617531 7.203082 3.374066 7.385966 4.195771 40 H 4.576779 8.523334 2.162689 10.010672 5.860144 41 H 5.572329 9.383012 2.144534 9.808779 5.261327 42 H 1.081451 6.862221 4.812308 8.359713 3.148178 43 H 7.536416 1.080726 9.794401 2.938620 8.437950 44 H 3.131463 8.505738 5.762943 8.844130 1.080973 45 H 8.997103 2.704581 11.294673 2.163999 9.485351 46 H 7.834218 4.049564 8.919991 2.147517 7.655491 47 H 10.904234 5.051745 13.173774 3.409847 11.040087 48 H 9.984852 5.899789 11.222046 3.410144 9.529295 26 27 28 29 30 26 C 0.000000 27 C 2.414574 0.000000 28 C 1.383454 2.788934 0.000000 29 C 2.788288 1.384667 2.427230 0.000000 30 C 2.413568 2.413944 1.404680 1.403470 0.000000 31 C 3.714942 3.716054 2.451381 2.451302 1.423747 32 H 6.802043 6.137256 8.069419 7.515525 8.390434 33 H 5.741561 5.209576 6.885415 6.447127 7.200478 34 H 6.969545 6.610560 8.232219 7.930043 8.666799 35 H 6.237914 4.592029 7.165607 5.782399 6.978692 36 H 7.688941 6.282076 8.735296 7.520606 8.669792 37 H 6.525373 5.380130 7.588527 6.624906 7.639788 38 H 6.927857 5.477703 7.828430 6.573577 7.681070 39 H 8.745247 7.051417 9.652063 8.141211 9.390869 40 H 11.157860 10.306808 12.405532 11.642975 12.637219 41 H 11.168170 9.505855 12.116277 10.596045 11.863727 42 H 9.268002 8.844640 10.465957 10.092075 10.851055 43 H 2.895445 4.318182 4.228789 5.310943 5.282427 44 H 9.871852 8.744684 10.700837 9.666013 10.613253 45 H 1.085651 3.404103 2.131203 3.873891 3.391585 46 H 3.393711 1.084519 3.873376 2.146853 3.400429 47 H 2.146531 3.873740 1.084819 3.409514 2.159038 48 H 3.873235 2.147882 3.409542 1.084963 2.157594 31 32 33 34 35 31 C 0.000000 32 H 9.786012 0.000000 33 H 8.526131 3.316491 0.000000 34 H 10.042541 2.568205 1.776914 0.000000 35 H 8.212464 3.060535 4.277700 4.711545 0.000000 36 H 9.939430 2.498317 4.737875 4.517068 1.773378 37 H 8.930943 2.488313 4.910050 4.843164 1.770718 38 H 8.867311 4.030599 2.555701 3.491935 3.459632 39 H 10.549295 4.303666 4.499970 4.653949 3.452843 40 H 13.996607 4.535659 6.138938 4.709845 6.449109 41 H 13.014570 5.802677 6.568397 6.207787 5.489493 42 H 12.167891 4.674313 3.657962 2.545862 6.692152 43 H 6.610333 5.158116 4.582843 5.177751 5.961098 44 H 11.668244 6.869369 4.780845 5.186842 7.116412 45 H 4.580528 6.830731 5.826277 6.882184 6.736910 46 H 4.595258 5.571580 4.830495 6.194254 3.669056 47 H 2.673517 8.947414 7.716385 9.022249 8.206295 48 H 2.673173 8.046910 7.013065 8.529041 5.965395 36 37 38 39 40 36 H 0.000000 37 H 1.771367 0.000000 38 H 3.962856 4.801910 0.000000 39 H 3.104426 4.639556 2.387840 0.000000 40 H 4.960403 6.192793 5.999732 4.952947 0.000000 41 H 4.473938 6.240953 4.724743 2.500613 4.299701 42 H 6.161928 6.978540 4.551961 5.274122 4.176249 43 H 6.856827 5.698364 6.558869 8.254732 9.361418 44 H 7.136134 8.290665 3.751579 4.564731 6.644775 45 H 8.031157 6.813417 7.362529 9.211240 11.165243 46 H 5.407580 4.681498 4.686918 6.078966 9.574563 47 H 9.740575 8.542175 8.813658 10.690691 13.293971 48 H 7.737347 6.977428 6.755295 8.162147 12.008986 41 42 43 44 45 41 H 0.000000 42 H 6.040565 0.000000 43 H 10.422163 7.510164 0.000000 44 H 5.472557 4.164451 9.283952 0.000000 45 H 11.577197 9.169856 2.217604 10.168779 0.000000 46 H 8.515238 8.369227 4.798167 8.109737 4.296959 47 H 13.153005 11.224814 4.673023 11.556085 2.455546 48 H 10.572367 10.600503 6.336224 9.806610 4.958816 46 47 48 46 H 0.000000 47 H 4.958194 0.000000 48 H 2.480397 4.304450 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936148 0.0606455 0.0594569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4939558241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= -0.000009 0.000002 0.000024 Rot= 1.000000 -0.000005 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3239 562. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1022. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2906 1152. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 6 cycles NFock= 6 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 0.000000975 -0.000005346 -0.000001298 2 9 0.000000076 -0.000002910 -0.000000461 3 9 0.000006947 0.000002797 -0.000001595 4 8 0.000005633 -0.000003792 0.000006051 5 7 0.000006418 -0.000008894 -0.000006444 6 7 0.000001242 0.000002050 -0.000006185 7 7 -0.000002707 -0.000005428 0.000005327 8 7 -0.000007189 -0.000007607 -0.000003946 9 7 0.000005868 -0.000000566 0.000001021 10 6 -0.000000302 0.000003601 -0.000006285 11 6 -0.000004213 -0.000004348 -0.000005722 12 6 -0.000002604 -0.000000138 0.000007029 13 6 0.000000687 -0.000000761 0.000004293 14 6 0.000000135 0.000000122 -0.000003279 15 6 -0.000000872 -0.000003028 0.000002137 16 6 -0.000004644 -0.000001258 -0.000007863 17 6 -0.000004090 0.000002434 -0.000008104 18 6 -0.000001620 -0.000003917 0.000000085 19 6 0.000005998 -0.000001310 0.000002341 20 6 0.000005076 0.000005063 -0.000000796 21 6 -0.000003823 0.000007519 0.000010611 22 6 0.000000915 -0.000002955 -0.000001962 23 6 -0.000010082 0.000000670 -0.000006014 24 6 0.000000252 -0.000000550 0.000002210 25 6 0.000001025 0.000009970 0.000017523 26 6 -0.000000781 -0.000002066 0.000004693 27 6 0.000001553 0.000002894 -0.000003207 28 6 0.000004307 -0.000001367 0.000005457 29 6 -0.000001883 0.000002031 -0.000002656 30 6 0.000001964 -0.000002193 -0.000000153 31 6 -0.000009886 0.000010181 0.000007665 32 1 0.000001189 0.000002271 -0.000005119 33 1 0.000000586 -0.000003558 0.000000636 34 1 0.000001137 -0.000001532 0.000000356 35 1 0.000001882 0.000003687 -0.000004329 36 1 0.000001790 0.000002466 -0.000004513 37 1 0.000000043 0.000002308 -0.000005092 38 1 -0.000001385 0.000002369 0.000002807 39 1 -0.000000018 0.000004285 0.000000494 40 1 -0.000001636 -0.000001706 -0.000004293 41 1 0.000000522 0.000004869 -0.000002251 42 1 0.000002241 -0.000002533 0.000001679 43 1 -0.000001756 -0.000005816 -0.000000713 44 1 0.000000641 -0.000000132 0.000007046 45 1 -0.000000006 -0.000002920 -0.000001495 46 1 0.000001308 0.000002980 0.000000394 47 1 -0.000001286 -0.000002360 0.000002018 48 1 0.000000372 0.000004427 0.000001900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017523 RMS 0.000004285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009109 RMS 0.000002046 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= -6.73D-09 DEPred=-9.36D-09 R= 7.19D-01 Trust test= 7.19D-01 RLast= 1.00D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00096 0.00235 0.00442 0.00504 0.00601 Eigenvalues --- 0.00951 0.00985 0.01278 0.01423 0.01516 Eigenvalues --- 0.01702 0.01801 0.01858 0.02029 0.02041 Eigenvalues --- 0.02115 0.02125 0.02128 0.02153 0.02170 Eigenvalues --- 0.02172 0.02189 0.02207 0.02212 0.02234 Eigenvalues --- 0.02241 0.02245 0.02258 0.02268 0.02272 Eigenvalues --- 0.02372 0.02453 0.02475 0.02801 0.03111 Eigenvalues --- 0.03176 0.03892 0.04852 0.05023 0.05172 Eigenvalues --- 0.05471 0.05639 0.05676 0.05865 0.06140 Eigenvalues --- 0.07669 0.07824 0.08062 0.09278 0.12741 Eigenvalues --- 0.14883 0.15885 0.15969 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16018 Eigenvalues --- 0.16024 0.16056 0.16108 0.16327 0.17124 Eigenvalues --- 0.17427 0.19120 0.19455 0.21971 0.22116 Eigenvalues --- 0.22826 0.22945 0.23075 0.23435 0.23855 Eigenvalues --- 0.24254 0.24280 0.24721 0.24978 0.24999 Eigenvalues --- 0.25030 0.25231 0.25615 0.25944 0.27153 Eigenvalues --- 0.28036 0.28329 0.29316 0.29809 0.31167 Eigenvalues --- 0.32318 0.33009 0.33310 0.33783 0.34370 Eigenvalues --- 0.34378 0.34524 0.34602 0.34880 0.35305 Eigenvalues --- 0.35368 0.35395 0.35441 0.35538 0.35622 Eigenvalues --- 0.35687 0.35844 0.35905 0.36193 0.36295 Eigenvalues --- 0.36594 0.40507 0.41428 0.41945 0.42235 Eigenvalues --- 0.43144 0.43586 0.45031 0.45255 0.46069 Eigenvalues --- 0.46714 0.47017 0.47122 0.47366 0.47694 Eigenvalues --- 0.48124 0.48411 0.48623 0.50646 0.51427 Eigenvalues --- 0.52252 0.53081 0.54371 0.55767 0.60410 Eigenvalues --- 0.61550 0.65067 1.22623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.08775119D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53940 -0.53940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020371 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31934 0.00000 -0.00002 0.00001 -0.00001 3.31933 R2 3.23324 -0.00000 0.00001 -0.00001 0.00001 3.23325 R3 2.56565 0.00000 -0.00000 0.00000 0.00000 2.56566 R4 2.53889 -0.00001 -0.00000 -0.00001 -0.00001 2.53888 R5 2.66723 -0.00000 0.00001 -0.00001 -0.00000 2.66723 R6 1.84053 0.00000 -0.00000 0.00000 -0.00000 1.84052 R7 2.57184 -0.00000 -0.00000 -0.00000 -0.00001 2.57184 R8 2.73730 0.00000 -0.00001 0.00001 -0.00001 2.73729 R9 2.54373 0.00001 -0.00001 0.00001 0.00000 2.54373 R10 2.45807 0.00000 0.00000 0.00000 0.00000 2.45807 R11 2.60349 0.00000 -0.00001 0.00000 -0.00000 2.60349 R12 2.50962 0.00000 0.00001 0.00000 0.00001 2.50963 R13 2.50339 -0.00000 -0.00000 0.00000 0.00000 2.50339 R14 2.56139 -0.00000 -0.00000 -0.00000 -0.00001 2.56138 R15 2.20964 0.00001 -0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 -0.00001 -0.00000 -0.00001 2.94499 R17 2.92149 0.00001 -0.00001 0.00002 0.00001 2.92150 R18 2.89038 0.00000 0.00001 0.00001 0.00001 2.89039 R19 2.88152 -0.00000 0.00001 -0.00000 0.00000 2.88152 R20 2.83691 0.00000 0.00001 0.00000 0.00001 2.83692 R21 2.07129 -0.00000 0.00001 -0.00001 -0.00000 2.07128 R22 2.06704 0.00000 -0.00000 0.00000 0.00000 2.06705 R23 2.06128 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63610 0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63915 0.00001 -0.00001 0.00001 0.00000 2.63915 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06394 -0.00000 -0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 -0.00000 -0.00000 -0.00001 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R32 2.60153 -0.00000 0.00000 -0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00001 -0.00000 0.00001 2.76653 R34 2.62191 0.00000 0.00001 0.00000 0.00001 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62041 0.00000 -0.00000 0.00000 -0.00000 2.62041 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04365 -0.00000 0.00000 -0.00000 -0.00000 2.04365 R39 2.04228 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 0.00000 -0.00000 0.00000 0.00000 2.65382 R41 2.65288 0.00000 0.00001 0.00000 0.00001 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 0.00000 -0.00001 0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 -0.00000 -0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 R47 2.65446 0.00000 0.00000 0.00000 0.00000 2.65446 R48 2.05001 -0.00000 0.00000 -0.00000 0.00000 2.05001 R49 2.65217 0.00000 -0.00000 0.00000 0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 0.00000 2.05028 R51 2.69049 -0.00000 0.00000 -0.00000 -0.00000 2.69049 A1 1.55734 -0.00000 0.00000 -0.00000 0.00000 1.55734 A2 1.86507 -0.00000 -0.00000 -0.00001 -0.00001 1.86506 A3 2.09077 0.00000 0.00001 0.00001 0.00002 2.09079 A4 1.91180 -0.00000 0.00001 -0.00001 0.00000 1.91180 A5 2.26785 0.00000 -0.00002 0.00001 -0.00001 2.26785 A6 1.95154 -0.00000 -0.00000 -0.00000 -0.00000 1.95153 A7 1.77981 0.00000 -0.00001 0.00001 -0.00000 1.77981 A8 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78507 A9 1.86444 -0.00000 0.00003 -0.00003 0.00000 1.86444 A10 1.89865 -0.00000 -0.00001 -0.00000 -0.00001 1.89863 A11 1.93338 0.00000 -0.00002 0.00002 -0.00000 1.93338 A12 1.92272 0.00000 0.00000 -0.00001 -0.00001 1.92271 A13 1.91450 -0.00000 -0.00000 -0.00001 -0.00001 1.91449 A14 1.92910 0.00000 -0.00000 0.00003 0.00003 1.92912 A15 1.93756 0.00000 0.00002 0.00000 0.00002 1.93758 A16 1.95743 0.00000 0.00001 -0.00001 0.00000 1.95743 A17 1.84968 -0.00000 -0.00001 -0.00000 -0.00002 1.84966 A18 1.92943 -0.00000 -0.00001 -0.00001 -0.00001 1.92942 A19 1.90776 0.00000 0.00000 0.00001 0.00001 1.90777 A20 1.87882 0.00000 -0.00001 0.00000 -0.00001 1.87881 A21 1.93286 0.00001 -0.00003 0.00003 0.00001 1.93287 A22 1.90028 -0.00000 0.00001 -0.00001 0.00000 1.90029 A23 1.87598 -0.00000 0.00000 -0.00000 0.00000 1.87598 A24 1.89684 -0.00001 -0.00000 -0.00002 -0.00003 1.89682 A25 1.95707 0.00000 0.00002 0.00001 0.00002 1.95709 A26 1.89987 0.00000 0.00000 -0.00001 -0.00001 1.89986 A27 2.14108 0.00000 0.00000 0.00000 0.00001 2.14109 A28 2.11251 0.00000 -0.00001 0.00001 -0.00000 2.11251 A29 2.02955 -0.00000 0.00001 -0.00001 -0.00000 2.02955 A30 1.92509 -0.00000 -0.00001 0.00000 -0.00001 1.92508 A31 1.93256 0.00000 0.00000 0.00000 0.00001 1.93256 A32 1.92748 -0.00000 0.00000 -0.00001 -0.00000 1.92748 A33 1.89519 -0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 0.00000 0.00001 -0.00000 0.00001 1.89208 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.98677 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Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001036 0.000006 NO RMS Displacement 0.000204 0.000004 NO Predicted change in Energy=-4.065297D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756770 -1.463246 2.590232 2 9 0 -3.559125 -1.032538 1.725613 3 9 0 -6.951492 -0.991953 -1.509015 4 8 0 -0.809004 0.390002 -1.203171 5 7 0 -2.248172 1.997360 0.860023 6 7 0 1.598847 -1.026102 0.197824 7 7 0 -2.025783 2.787872 -0.225260 8 7 0 -3.928670 3.412290 0.842735 9 7 0 8.788688 0.601256 -1.730248 10 6 0 -1.522577 -0.148640 -0.111005 11 6 0 -0.843376 -1.504857 0.246827 12 6 0 -1.420202 0.829665 1.081693 13 6 0 -2.986405 -0.387992 -0.484345 14 6 0 -0.758599 -2.413147 -0.975036 15 6 0 0.515004 -1.314103 0.856842 16 6 0 -3.938932 -0.817019 0.440073 17 6 0 -3.441883 -0.172307 -1.786826 18 6 0 2.687027 -0.897936 1.032995 19 6 0 -5.272537 -1.026873 0.130871 20 6 0 -4.769629 -0.370763 -2.151063 21 6 0 -3.389117 2.375354 1.466088 22 6 0 2.413399 -1.098222 2.367250 23 6 0 -5.663684 -0.795931 -1.180123 24 6 0 3.995036 -0.576513 0.459360 25 6 0 -3.062706 3.616374 -0.179827 26 6 0 5.137529 -0.439850 1.264472 27 6 0 4.124813 -0.398351 -0.927075 28 6 0 6.368112 -0.137525 0.709307 29 6 0 5.351243 -0.095916 -1.494261 30 6 0 6.486202 0.037134 -0.679462 31 6 0 7.750398 0.347147 -1.256307 32 1 0 -1.484305 -1.973102 1.002698 33 1 0 -0.378973 1.148517 1.184880 34 1 0 -1.743057 0.371847 2.017622 35 1 0 -0.114777 -1.966992 -1.734317 36 1 0 -1.749414 -2.572365 -1.408195 37 1 0 -0.344271 -3.385398 -0.699468 38 1 0 -1.062393 1.327963 -1.271193 39 1 0 -2.720256 0.155441 -2.527513 40 1 0 -5.976150 -1.355308 0.885471 41 1 0 -5.111749 -0.201169 -3.165232 42 1 0 -3.770374 1.876209 2.346448 43 1 0 3.086803 -1.061364 3.211723 44 1 0 -3.185662 4.400311 -0.913875 45 1 0 5.066050 -0.571529 2.339733 46 1 0 3.243810 -0.501467 -1.551079 47 1 0 7.244096 -0.034721 1.340907 48 1 0 5.441045 0.039279 -2.567016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422671 0.000000 3 F 8.743182 4.687496 0.000000 4 O 4.502897 4.261990 6.303451 0.000000 5 N 4.898888 3.412935 6.055539 2.985227 0.000000 6 N 2.573675 5.379484 8.719103 3.125041 4.937549 7 N 5.808753 4.555499 6.340167 2.861232 1.360958 8 N 6.984121 4.546705 5.836569 4.801279 2.196907 9 N 9.350959 12.925971 15.822152 9.614475 11.422386 10 C 3.770981 2.881313 5.669102 1.411435 2.464691 11 C 2.837912 3.128128 6.376137 2.386245 3.822955 12 C 3.503190 2.908165 6.373792 2.405716 1.448511 13 C 4.961911 2.372206 4.139641 2.421376 2.835881 14 C 3.988708 4.128260 6.376272 2.812868 5.003883 15 C 1.756512 4.175232 7.838981 2.983392 4.312881 16 C 5.204845 1.357687 3.592362 3.735452 3.309948 17 C 6.201116 3.618144 3.614741 2.754795 3.624667 18 C 2.543709 6.285876 9.968535 4.345279 5.724408 19 C 6.526210 2.340730 2.347197 4.869326 4.338713 20 C 7.363048 4.114836 2.357674 4.142923 4.586108 21 C 5.760809 3.421985 5.734153 4.209935 1.346086 22 C 1.710960 6.007250 10.135970 5.034540 5.795223 23 C 7.475500 3.595616 1.343519 4.997488 4.861110 24 C 3.976592 7.673115 11.129850 5.174646 6.764836 25 C 6.932833 5.048714 6.174632 4.066435 2.089488 26 C 4.689993 8.729016 12.415373 6.491469 7.787950 27 C 4.984894 8.153640 11.107454 5.004026 7.039041 28 C 6.064865 10.019180 13.530072 7.446265 8.878109 29 C 6.297766 9.520478 12.335330 6.186234 8.226516 30 C 6.765237 10.384467 13.502547 7.322486 9.083049 31 C 8.184389 11.777125 14.764911 8.559674 10.352462 32 H 2.793320 2.390009 6.096022 3.302446 4.045790 33 H 3.175883 3.893938 7.418672 2.542255 2.078455 34 H 3.153503 2.314231 6.436219 3.353550 2.058512 35 H 4.440166 4.970699 6.909568 2.513859 5.195966 36 H 4.847527 3.932794 5.437782 3.114807 5.126009 37 H 3.965991 4.663931 7.073847 3.837100 5.918694 38 H 5.100079 4.559218 6.334039 0.973963 2.529080 39 H 6.395402 4.494894 4.500800 2.337046 3.884705 40 H 6.946227 2.579153 2.610916 5.840200 5.013866 41 H 8.316112 5.198286 2.598662 4.765793 5.407059 42 H 5.630845 2.981756 5.762852 4.855751 2.131017 43 H 2.444752 6.810118 11.093130 6.064245 6.583939 44 H 7.886878 6.051629 6.603952 4.670630 3.130459 45 H 4.407699 8.659291 12.625804 6.927696 7.892185 46 H 4.925530 7.569589 10.207180 4.164260 6.497648 47 H 6.759208 10.856022 14.510446 8.456071 9.719247 48 H 7.127217 10.028884 12.480295 6.406730 8.643075 6 7 8 9 10 6 N 0.000000 7 N 5.278574 0.000000 8 N 7.118194 2.269690 0.000000 9 N 7.619683 11.135487 13.276045 0.000000 10 C 3.257085 2.981506 4.402173 10.464534 0.000000 11 C 2.489189 4.477553 5.835450 10.055904 1.558423 12 C 3.652362 2.430932 3.608250 10.591535 1.545992 13 C 4.679431 3.328067 4.134144 11.882075 1.529531 14 C 2.976079 5.405416 6.876726 10.040302 2.541299 15 C 1.300755 4.944972 6.487313 8.877808 2.539049 16 C 5.547017 4.134979 4.248446 12.988999 2.566941 17 C 5.484228 3.634073 4.472235 12.255140 2.548071 18 C 1.377705 6.113834 7.898208 6.863917 4.426166 19 C 6.871710 5.022004 4.692429 14.276996 3.859015 20 C 6.819400 4.605907 4.897094 13.599627 3.841161 21 C 6.169131 2.211223 1.324735 12.714673 3.513081 22 C 2.318427 6.444314 7.930366 7.766726 4.747142 23 C 7.395679 5.195164 4.981099 14.530169 4.325594 24 C 2.451990 6.930950 8.879339 5.400057 5.563493 25 C 6.589787 1.328040 1.355425 12.326812 4.068423 26 C 3.742152 7.996908 9.859656 4.835619 6.806891 27 C 2.835485 6.962356 9.083601 4.836944 5.711509 28 C 4.878225 8.938056 10.892324 3.515169 7.933223 29 C 4.220056 8.021665 10.192441 3.515361 7.011817 30 C 5.078025 8.956938 11.053430 2.593035 8.031077 31 C 6.468531 10.128866 12.255681 1.169289 9.356580 32 H 3.324223 4.946510 5.916329 10.937582 2.137864 33 H 3.100809 2.718081 4.223989 9.635532 2.160964 34 H 4.053918 3.308722 3.924482 11.181092 2.202402 35 H 2.748626 5.342091 7.079806 9.266477 2.814862 36 H 4.022571 5.496168 6.755142 11.010322 2.758369 37 H 3.185454 6.415733 7.838040 10.018325 3.494467 38 H 3.844715 2.037997 4.126579 9.888510 1.933432 39 H 5.241962 3.565439 4.840031 11.545137 2.714113 40 H 7.613265 5.831386 5.188833 15.121857 4.720521 41 H 7.551342 5.205861 5.524542 13.997329 4.713090 42 H 6.470589 3.238581 2.155401 13.265556 3.897650 43 H 3.361375 7.264160 8.651159 7.726505 5.754995 44 H 7.319383 2.102253 2.148006 12.589057 4.909523 45 H 4.100721 8.255838 9.950719 5.638990 7.042369 46 H 2.457603 6.351863 8.514243 5.656303 4.991668 47 H 5.844511 9.815833 11.703024 3.496030 8.886821 48 H 4.851996 8.294101 10.525929 3.496099 7.386429 11 12 13 14 15 11 C 0.000000 12 C 2.545530 0.000000 13 C 2.524792 2.527480 0.000000 14 C 1.524837 3.896624 3.050434 0.000000 15 C 1.501233 2.896778 3.862167 2.487115 0.000000 16 C 3.176937 3.076889 1.394963 3.829448 4.500926 17 C 3.558605 3.649594 1.396580 3.588924 4.893836 18 C 3.667445 4.456041 5.894929 4.266191 2.218537 19 C 4.456387 4.380786 2.452154 4.849786 5.839963 20 C 4.738302 4.807327 2.440928 4.652175 6.153432 21 C 4.798273 2.532496 3.406236 5.984016 5.406055 22 C 3.907445 4.479498 6.147675 4.791813 2.435537 23 C 5.076822 5.075974 2.796130 5.168878 6.526401 24 C 4.931250 5.629337 7.047457 5.294126 3.579477 25 C 5.597720 3.472031 4.016653 6.503568 6.179345 26 C 6.159632 6.681984 8.310196 6.608603 4.722099 27 C 5.223534 6.024148 7.124994 5.282936 4.129368 28 C 7.354526 7.856969 9.433692 7.668474 5.972016 29 C 6.587094 7.303746 8.403666 6.555099 5.513699 30 C 7.547083 8.138857 9.484149 7.653651 6.311994 31 C 8.918648 9.476232 10.789592 8.949937 7.718554 32 H 1.096077 2.804613 2.642002 2.152143 2.110164 33 H 2.852369 1.093834 3.456281 4.182679 2.640322 34 H 2.732610 1.090779 2.895360 4.204920 3.047733 35 H 2.160870 4.177958 3.507409 1.090903 2.745358 36 H 2.167851 4.228680 2.674908 1.093019 3.441105 37 H 2.163565 4.700736 4.001449 1.092190 2.729600 38 H 3.221369 2.431542 2.695450 3.765090 3.741287 39 H 3.738480 3.895008 2.130889 3.585516 4.907171 40 H 5.174514 5.056607 3.427925 5.639445 6.491348 41 H 5.617896 5.720709 3.426243 5.351609 7.005430 42 H 4.940377 2.866735 3.708720 6.204967 5.546303 43 H 4.943035 5.331614 7.141303 5.843234 3.496211 44 H 6.457906 4.455183 4.811657 7.233090 7.034551 45 H 6.338192 6.754071 8.535288 6.950237 4.843801 46 H 4.576500 5.518733 6.321897 4.472765 3.728920 47 H 8.292497 8.711166 10.398052 8.663927 6.866718 48 H 7.056629 7.811177 8.691490 6.854515 6.149823 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652926 6.785385 0.000000 19 C 1.384972 2.785524 8.011561 0.000000 20 C 2.757387 1.391029 8.125136 2.427060 0.000000 21 C 3.397977 4.132167 6.915310 4.111596 4.746656 22 C 6.644185 7.238645 1.376671 8.005004 8.517055 23 C 2.366484 2.386084 8.639598 1.387456 1.386660 24 C 7.937636 7.779235 1.463987 9.284323 9.147458 25 C 4.561471 4.132835 7.410085 5.151663 4.764097 26 C 9.121625 9.109792 2.503675 10.488047 10.479620 27 C 8.189527 7.618737 2.481670 9.477578 8.978307 28 C 10.332926 10.122643 3.772717 11.688894 11.501539 29 C 9.516774 8.798323 3.758764 10.787606 10.145884 30 C 10.519807 9.991845 4.270901 11.834555 11.358948 31 C 11.869011 11.216881 5.694635 13.168486 12.572472 32 H 2.770968 3.854402 4.307773 4.000766 4.827737 33 H 4.134172 4.467329 3.689362 5.458042 5.719666 34 H 2.953630 4.201897 4.712482 4.239513 5.204761 35 H 4.546930 3.780646 4.080563 5.564642 4.938550 36 H 3.360256 2.961097 5.333397 4.143630 3.810591 37 H 4.562534 4.593637 4.286917 5.526293 5.547878 38 H 3.975406 2.859835 4.931739 5.023579 4.171742 39 H 3.352225 1.084795 6.559385 3.870273 2.149077 40 H 2.153693 3.868226 8.676496 1.082756 3.412559 41 H 3.840962 2.165477 8.884340 3.401754 1.083673 42 H 3.303960 4.624746 7.149759 3.948817 5.125914 43 H 7.556633 8.270408 2.221123 8.909063 9.537291 44 H 5.442530 4.662245 8.145563 5.907696 5.177136 45 H 9.206448 9.464290 2.733836 10.581720 10.814256 46 H 7.460298 6.697941 2.672945 8.696734 8.036932 47 H 11.246493 11.135159 4.648315 12.614066 12.515444 48 H 9.887355 8.919634 4.628506 11.099375 10.227366 21 22 23 24 25 21 C 0.000000 22 C 6.822537 0.000000 23 C 4.715202 8.826919 0.000000 24 C 8.015780 2.532548 9.799333 0.000000 25 C 2.087034 7.661772 5.218631 8.234112 0.000000 26 C 8.981632 3.011721 11.080119 1.404340 9.261901 27 C 8.359414 3.777742 9.799835 1.403847 8.266610 28 C 10.103999 4.394482 12.197031 2.426247 10.189341 29 C 9.553257 4.954474 11.041617 2.426295 9.289961 30 C 10.372684 5.211450 12.188698 2.807024 10.209909 31 C 11.645336 6.610811 13.462913 4.230769 11.347682 32 H 4.769916 4.221317 4.859798 5.680569 5.927222 33 H 3.262694 3.774013 6.107560 4.757527 3.892964 34 H 2.650989 4.422609 5.192359 6.021070 4.134878 35 H 6.310298 4.895843 5.698147 4.861708 6.502362 36 H 5.952315 5.809999 4.304561 6.361595 6.444697 37 H 6.866366 4.716001 5.935699 5.297386 7.528926 38 H 3.742108 5.586212 5.068638 5.674455 3.229421 39 H 4.617817 7.203110 3.374068 7.385954 4.196065 40 H 4.576865 8.523279 2.162687 10.010627 5.860088 41 H 5.572706 9.383012 2.144535 9.808776 5.261640 42 H 1.081451 6.861976 4.812656 8.359338 3.148179 43 H 7.536299 1.080725 9.794375 2.938617 8.438028 44 H 3.131465 8.505830 5.763021 8.844037 1.080973 45 H 8.996511 2.704574 11.294553 2.164001 9.484903 46 H 7.834227 4.049568 8.920077 2.147519 7.655659 47 H 10.903639 5.051737 13.173678 3.409846 11.039624 48 H 9.984735 5.899791 11.222123 3.410146 9.529327 26 27 28 29 30 26 C 0.000000 27 C 2.414579 0.000000 28 C 1.383453 2.788937 0.000000 29 C 2.788292 1.384665 2.427235 0.000000 30 C 2.413568 2.413942 1.404682 1.403471 0.000000 31 C 3.714939 3.716050 2.451379 2.451300 1.423745 32 H 6.802065 6.137269 8.069442 7.515541 8.390452 33 H 5.741171 5.209342 6.885001 6.446843 7.200109 34 H 6.969115 6.610322 8.231781 7.929768 8.666430 35 H 6.237917 4.591992 7.165619 5.782380 6.978693 36 H 7.689002 6.282066 8.735359 7.520608 8.669827 37 H 6.525599 5.380238 7.588769 6.625048 7.639992 38 H 6.927756 5.477745 7.828311 6.573577 7.680994 39 H 8.745188 7.051458 9.652009 8.141246 9.390855 40 H 11.157758 10.306820 12.405436 11.642982 12.637172 41 H 11.168122 9.505909 12.116242 10.596104 11.863739 42 H 9.267445 8.844408 10.465384 10.091789 10.850607 43 H 2.895436 4.318183 4.228778 5.310939 5.282418 44 H 9.871569 8.744735 10.700528 9.666005 10.613068 45 H 1.085650 3.404109 2.131200 3.873894 3.391584 46 H 3.393714 1.084518 3.873379 2.146852 3.400428 47 H 2.146531 3.873744 1.084819 3.409518 2.159041 48 H 3.873240 2.147881 3.409547 1.084963 2.157595 31 32 33 34 35 31 C 0.000000 32 H 9.786031 0.000000 33 H 8.525741 3.316543 0.000000 34 H 10.042157 2.568230 1.776909 0.000000 35 H 8.212472 3.060539 4.277605 4.711530 0.000000 36 H 9.939469 2.498360 4.737838 4.517150 1.773379 37 H 8.931160 2.488298 4.910026 4.843147 1.770722 38 H 8.867216 4.030585 2.555691 3.491957 3.459651 39 H 10.549280 4.303564 4.499963 4.654031 3.452884 40 H 13.996560 4.535645 6.138988 4.709979 6.449274 41 H 13.014587 5.802562 6.568432 6.207931 5.489570 42 H 12.167418 4.674288 3.657919 2.545829 6.692251 43 H 6.610319 5.158109 4.582932 5.177598 5.961005 44 H 11.668025 6.869372 4.780841 5.186841 7.116601 45 H 4.580524 6.830756 5.825849 6.881690 6.736926 46 H 4.595255 5.571586 4.830371 6.194123 3.668984 47 H 2.673516 8.947440 7.715930 9.021761 8.206319 48 H 2.673173 8.046926 7.012827 8.528824 5.965372 36 37 38 39 40 36 H 0.000000 37 H 1.771368 0.000000 38 H 3.962742 4.801910 0.000000 39 H 3.104245 4.639461 2.387814 0.000000 40 H 4.960587 6.192847 5.999679 4.952945 0.000000 41 H 4.473818 6.240846 4.724713 2.500619 4.299700 42 H 6.162096 6.978559 4.552038 5.274399 4.176435 43 H 6.856804 5.698317 6.559058 8.254779 9.361355 44 H 7.136202 8.290763 3.751703 4.565014 6.644669 45 H 8.031243 6.813676 7.362382 9.211142 11.165096 46 H 5.407525 4.681519 4.687061 6.079066 9.574627 47 H 9.740658 8.542451 8.813497 10.690610 13.293843 48 H 7.737328 6.977537 6.755337 8.162224 12.009033 41 42 43 44 45 41 H 0.000000 42 H 6.040977 0.000000 43 H 10.422175 7.509920 0.000000 44 H 5.472846 4.164455 9.284087 0.000000 45 H 11.577107 9.169179 2.217595 10.168378 0.000000 46 H 8.515342 8.369160 4.798169 8.109968 4.296963 47 H 13.152942 11.224139 4.673012 11.555666 2.455545 48 H 10.572471 10.600315 6.336221 9.806710 4.958820 46 47 48 46 H 0.000000 47 H 4.958197 0.000000 48 H 2.480398 4.304455 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936060 0.0606467 0.0594575 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4921337054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= -0.000008 -0.000006 0.000013 Rot= 1.000000 -0.000012 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3557. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1628 1464. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3557. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1628 1464. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001246 -0.000002067 0.000000916 2 9 0.000000898 -0.000002640 -0.000001654 3 9 0.000003734 0.000002325 -0.000002971 4 8 0.000004305 -0.000002062 0.000003697 5 7 0.000003167 -0.000005703 -0.000003525 6 7 0.000000933 0.000002263 -0.000005554 7 7 0.000001730 0.000001512 0.000010047 8 7 -0.000000107 0.000002529 0.000007950 9 7 0.000004313 0.000005175 0.000002039 10 6 -0.000003474 0.000003416 -0.000005099 11 6 -0.000001542 -0.000004840 -0.000002794 12 6 -0.000000607 -0.000002470 0.000004147 13 6 0.000003061 -0.000000439 0.000004518 14 6 -0.000000454 0.000003057 -0.000003016 15 6 -0.000001125 -0.000004709 -0.000001472 16 6 -0.000001508 -0.000000073 -0.000006379 17 6 -0.000002663 0.000002450 -0.000006111 18 6 0.000000350 -0.000001540 -0.000000077 19 6 0.000002377 -0.000001646 -0.000000199 20 6 0.000005017 0.000005183 -0.000001660 21 6 -0.000007525 -0.000000068 0.000002296 22 6 -0.000000764 -0.000005544 -0.000002758 23 6 -0.000005848 0.000001026 -0.000002617 24 6 -0.000001237 -0.000000098 0.000001054 25 6 -0.000003980 -0.000003857 0.000006008 26 6 -0.000001434 -0.000002845 0.000003910 27 6 0.000001115 0.000001644 0.000000534 28 6 0.000004504 -0.000000097 0.000002839 29 6 -0.000000632 0.000003076 -0.000002902 30 6 0.000000695 0.000002310 0.000002387 31 6 -0.000006266 -0.000000874 0.000005306 32 1 0.000001047 0.000000655 -0.000005239 33 1 0.000000557 -0.000003334 0.000001380 34 1 -0.000000365 -0.000002666 0.000000502 35 1 0.000001222 0.000002928 -0.000004160 36 1 0.000000992 0.000002235 -0.000004700 37 1 0.000000315 0.000001764 -0.000005205 38 1 -0.000000542 0.000002599 0.000002630 39 1 -0.000000546 0.000004048 -0.000000296 40 1 -0.000000909 -0.000001663 -0.000004088 41 1 0.000000530 0.000005032 -0.000001830 42 1 0.000001343 -0.000001800 0.000002071 43 1 -0.000001810 -0.000006236 -0.000000450 44 1 0.000000504 0.000000279 0.000007372 45 1 -0.000000286 -0.000003513 -0.000001150 46 1 0.000000644 0.000002783 -0.000000042 47 1 -0.000001337 -0.000002139 0.000001846 48 1 0.000000365 0.000004634 0.000002499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010047 RMS 0.000003216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007084 RMS 0.000001374 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.61D-09 DEPred=-4.07D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 9.08D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00096 0.00228 0.00433 0.00492 0.00527 Eigenvalues --- 0.00922 0.00991 0.01299 0.01400 0.01507 Eigenvalues --- 0.01666 0.01801 0.01862 0.02030 0.02042 Eigenvalues --- 0.02114 0.02123 0.02128 0.02147 0.02171 Eigenvalues --- 0.02172 0.02193 0.02207 0.02212 0.02234 Eigenvalues --- 0.02239 0.02258 0.02265 0.02271 0.02303 Eigenvalues --- 0.02416 0.02461 0.02532 0.02814 0.03161 Eigenvalues --- 0.03606 0.03923 0.04823 0.05038 0.05419 Eigenvalues --- 0.05642 0.05664 0.05814 0.06115 0.06588 Eigenvalues --- 0.07640 0.07863 0.07916 0.09275 0.12358 Eigenvalues --- 0.15006 0.15851 0.15963 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16017 Eigenvalues --- 0.16033 0.16037 0.16106 0.16309 0.17121 Eigenvalues --- 0.17394 0.19082 0.19432 0.21981 0.22245 Eigenvalues --- 0.22836 0.22985 0.23182 0.23544 0.23918 Eigenvalues --- 0.24151 0.24254 0.24733 0.24979 0.25004 Eigenvalues --- 0.25050 0.25148 0.25607 0.25955 0.27207 Eigenvalues --- 0.27989 0.28341 0.29214 0.29971 0.31422 Eigenvalues --- 0.32360 0.33041 0.33331 0.34037 0.34371 Eigenvalues --- 0.34430 0.34525 0.34587 0.34852 0.35288 Eigenvalues --- 0.35373 0.35397 0.35445 0.35540 0.35610 Eigenvalues --- 0.35680 0.35793 0.35910 0.36128 0.36495 Eigenvalues --- 0.37044 0.40910 0.41435 0.41905 0.42233 Eigenvalues --- 0.43176 0.43567 0.44964 0.45245 0.45957 Eigenvalues --- 0.46685 0.47008 0.47191 0.47298 0.47581 Eigenvalues --- 0.47996 0.48599 0.48812 0.50138 0.52065 Eigenvalues --- 0.52432 0.53112 0.54416 0.55540 0.59883 Eigenvalues --- 0.61630 0.64859 1.22604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.64255982D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.59981 -0.59981 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015221 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31933 0.00000 -0.00001 0.00000 -0.00000 3.31932 R2 3.23325 -0.00000 0.00000 -0.00000 0.00000 3.23325 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53888 -0.00000 -0.00001 -0.00000 -0.00001 2.53887 R5 2.66723 -0.00000 -0.00000 -0.00000 -0.00001 2.66722 R6 1.84052 0.00000 -0.00000 0.00000 -0.00000 1.84052 R7 2.57184 -0.00000 -0.00000 -0.00000 -0.00001 2.57183 R8 2.73729 0.00000 -0.00000 0.00000 -0.00000 2.73729 R9 2.54373 0.00001 0.00000 0.00001 0.00001 2.54374 R10 2.45807 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 -0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 -0.00000 0.00000 2.50964 R13 2.50339 -0.00000 0.00000 -0.00000 0.00000 2.50339 R14 2.56138 -0.00000 -0.00000 -0.00000 -0.00001 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94499 -0.00000 -0.00000 -0.00000 -0.00001 2.94499 R17 2.92150 0.00000 0.00001 0.00001 0.00001 2.92151 R18 2.89039 -0.00000 0.00001 -0.00000 0.00001 2.89040 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00001 2.83693 R21 2.07128 -0.00000 -0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 -0.00000 -0.00000 -0.00000 -0.00000 2.06127 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63915 0.00000 0.00000 0.00001 0.00001 2.63916 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06394 -0.00000 -0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R30 2.62866 -0.00000 -0.00000 -0.00000 -0.00000 2.62866 R31 2.04997 -0.00000 -0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 0.00000 2.76654 R34 2.62191 0.00000 0.00000 0.00000 0.00001 2.62192 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62041 0.00000 -0.00000 0.00000 0.00000 2.62041 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04365 -0.00000 -0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 -0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 -0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 0.00000 -0.00000 0.00000 0.00000 2.61435 R44 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 -0.00000 -0.00000 -0.00000 -0.00000 2.61663 R46 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 R47 2.65446 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 3.14045 D116 -0.00111 0.00000 -0.00000 0.00000 -0.00000 -0.00111 D117 0.00086 0.00000 0.00000 0.00000 0.00000 0.00087 D118 -3.14058 0.00000 -0.00000 0.00000 -0.00000 -3.14058 D119 -3.14117 0.00000 0.00001 -0.00000 0.00001 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00001 0.00058 D121 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000724 0.000006 NO RMS Displacement 0.000152 0.000004 NO Predicted change in Energy=-1.804003D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756730 -1.463449 2.590186 2 9 0 -3.559145 -1.032355 1.725621 3 9 0 -6.951504 -0.992023 -1.509018 4 8 0 -0.808979 0.389908 -1.203242 5 7 0 -2.248042 1.997372 0.860003 6 7 0 1.598780 -1.026095 0.197804 7 7 0 -2.025740 2.787846 -0.225321 8 7 0 -3.928375 3.412506 0.842977 9 7 0 8.788610 0.601469 -1.730141 10 6 0 -1.522577 -0.148674 -0.111066 11 6 0 -0.843432 -1.504910 0.246786 12 6 0 -1.420109 0.829643 1.081622 13 6 0 -2.986420 -0.387989 -0.484385 14 6 0 -0.758661 -2.413229 -0.975056 15 6 0 0.514952 -1.314189 0.856810 16 6 0 -3.938954 -0.816933 0.440063 17 6 0 -3.441893 -0.172418 -1.786890 18 6 0 2.686967 -0.897998 1.032976 19 6 0 -5.272559 -1.026803 0.130879 20 6 0 -4.769638 -0.370894 -2.151112 21 6 0 -3.388844 2.375513 1.466254 22 6 0 2.413364 -1.098438 2.367212 23 6 0 -5.663702 -0.795973 -1.180139 24 6 0 3.994969 -0.576502 0.459364 25 6 0 -3.062579 3.616449 -0.179751 26 6 0 5.137429 -0.439723 1.264503 27 6 0 4.124768 -0.398388 -0.927078 28 6 0 6.368008 -0.137343 0.709359 29 6 0 5.351191 -0.095896 -1.494245 30 6 0 6.486118 0.037260 -0.679418 31 6 0 7.750308 0.347329 -1.256240 32 1 0 -1.484386 -1.973104 1.002664 33 1 0 -0.378853 1.148441 1.184723 34 1 0 -1.742906 0.371856 2.017586 35 1 0 -0.114774 -1.967127 -1.734315 36 1 0 -1.749463 -2.572398 -1.408259 37 1 0 -0.344403 -3.385497 -0.699444 38 1 0 -1.062384 1.327861 -1.271318 39 1 0 -2.720260 0.155258 -2.527602 40 1 0 -5.976182 -1.355169 0.885500 41 1 0 -5.111753 -0.201394 -3.165299 42 1 0 -3.769990 1.876444 2.346702 43 1 0 3.086781 -1.061690 3.211679 44 1 0 -3.185566 4.400379 -0.913802 45 1 0 5.065925 -0.571339 2.339770 46 1 0 3.243788 -0.501587 -1.551099 47 1 0 7.243966 -0.034447 1.340977 48 1 0 5.441014 0.039259 -2.567003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422680 0.000000 3 F 8.743145 4.687495 0.000000 4 O 4.502940 4.261981 6.303479 0.000000 5 N 4.898925 3.412848 6.055683 2.985267 0.000000 6 N 2.573677 5.379447 8.719046 3.124948 4.937398 7 N 5.808849 4.555375 6.340224 2.861283 1.360954 8 N 6.984117 4.546668 5.837043 4.801432 2.196911 9 N 9.350947 12.925894 15.822114 9.614369 11.422131 10 C 3.771026 2.881306 5.669105 1.411432 2.464708 11 C 2.837915 3.128156 6.376084 2.386232 3.822950 12 C 3.503235 2.908135 6.373870 2.405712 1.448510 13 C 4.961932 2.372203 4.139640 2.421390 2.835936 14 C 3.988664 4.128338 6.376225 2.812860 5.003908 15 C 1.756510 4.175228 7.838935 2.983380 4.312840 16 C 5.204850 1.357689 3.592357 3.735460 3.309961 17 C 6.201128 3.618144 3.614739 2.754830 3.624818 18 C 2.543708 6.285836 9.968485 4.345229 5.724282 19 C 6.526191 2.340730 2.347196 4.869342 4.338774 20 C 7.363037 4.114836 2.357673 4.142957 4.586278 21 C 5.760784 3.421964 5.734552 4.210052 1.346091 22 C 1.710960 6.007235 10.135938 5.034562 5.795207 23 C 7.475481 3.595619 1.343514 4.997518 4.861243 24 C 3.976590 7.673060 11.129800 5.174565 6.764653 25 C 6.932895 5.048604 6.174845 4.066548 2.089490 26 C 4.689987 8.728932 12.415304 6.491366 7.787698 27 C 4.984895 8.153604 11.107424 5.003952 7.038894 28 C 6.064859 10.019092 13.530007 7.446152 8.877839 29 C 6.297766 9.520430 12.335298 6.186145 8.226336 30 C 6.765229 10.384393 13.502494 7.322377 9.082808 31 C 8.184378 11.777043 14.764858 8.559557 10.352204 32 H 2.793309 2.390042 6.095936 3.302426 4.045763 33 H 3.175980 3.893931 7.418731 2.542196 2.078459 34 H 3.153473 2.314255 6.436349 3.353547 2.058510 35 H 4.440103 4.970779 6.909592 2.513876 5.196015 36 H 4.847508 3.932922 5.437735 3.114771 5.126050 37 H 3.965908 4.663988 7.073748 3.837099 5.918699 38 H 5.100176 4.559175 6.334043 0.973963 2.529142 39 H 6.395422 4.494892 4.500798 2.337089 3.884873 40 H 6.946206 2.579162 2.610909 5.840215 5.013902 41 H 8.316098 5.198286 2.598662 4.765834 5.407261 42 H 5.630752 2.981831 5.763394 4.855871 2.131015 43 H 2.444750 6.810108 11.093106 6.064290 6.583964 44 H 7.886957 6.051505 6.604133 4.670740 3.130459 45 H 4.407690 8.659189 12.625718 6.927585 7.891901 46 H 4.925532 7.569577 10.207168 4.164215 6.497569 47 H 6.759202 10.855920 14.510369 8.455948 9.718943 48 H 7.127219 10.028851 12.480279 6.406654 8.642925 6 7 8 9 10 6 N 0.000000 7 N 5.278477 0.000000 8 N 7.118067 2.269688 0.000000 9 N 7.619684 11.135299 13.275714 0.000000 10 C 3.257014 2.981505 4.402280 10.464449 0.000000 11 C 2.489189 4.477554 5.835521 10.055909 1.558420 12 C 3.652203 2.430936 3.608260 10.591317 1.545997 13 C 4.679382 3.328055 4.134361 11.882014 1.529534 14 C 2.976117 5.405439 6.876884 10.040365 2.541310 15 C 1.300758 4.944979 6.487296 8.877808 2.539042 16 C 5.546976 4.134919 4.248600 12.988939 2.566942 17 C 5.484173 3.634163 4.472644 12.255093 2.548082 18 C 1.377705 6.113785 7.898057 6.863910 4.426125 19 C 6.871665 5.021978 4.692695 14.276944 3.859017 20 C 6.819343 4.606005 4.897592 13.599588 3.841168 21 C 6.168978 2.211221 1.324735 12.714344 3.513176 22 C 2.318429 6.444383 7.930295 7.766708 4.747162 23 C 7.395629 5.195209 4.981531 14.530130 4.325602 24 C 2.451993 6.930842 8.879118 5.400050 5.563429 25 C 6.589691 1.328042 1.355422 12.326576 4.068473 26 C 3.742154 7.996735 9.859319 4.835607 6.806805 27 C 2.835488 6.962277 9.083454 4.836945 5.711457 28 C 4.878228 8.937861 10.891961 3.515155 7.933131 29 C 4.220058 8.021549 10.192245 3.515368 7.011752 30 C 5.078023 8.956766 11.053129 2.593033 8.030990 31 C 6.468526 10.128673 12.255353 1.169290 9.356486 32 H 3.324235 4.946479 5.916366 10.937600 2.137849 33 H 3.100589 2.718107 4.223966 9.635247 2.160945 34 H 4.053731 3.308721 3.924479 11.180832 2.202420 35 H 2.748616 5.342155 7.080003 9.266496 2.814892 36 H 4.022589 5.496170 6.755353 11.010360 2.758373 37 H 3.185560 6.415750 7.838161 10.018491 3.494468 38 H 3.844635 2.038068 4.126730 9.888389 1.933421 39 H 5.241902 3.565582 4.840456 11.545092 2.714123 40 H 7.613229 5.831337 5.189032 15.121808 4.720526 41 H 7.551281 5.206006 5.525118 13.997298 4.713099 42 H 6.470409 3.238575 2.155403 13.265167 3.897768 43 H 3.361377 7.264280 8.651104 7.726483 5.755034 44 H 7.319306 2.102252 2.148006 12.588844 4.909561 45 H 4.100721 8.255636 9.950320 5.638974 7.042273 46 H 2.457605 6.351848 8.514203 5.656310 4.991641 47 H 5.844514 9.815604 11.702594 3.496009 8.886718 48 H 4.852000 8.294011 10.525789 3.496115 7.386376 11 12 13 14 15 11 C 0.000000 12 C 2.545514 0.000000 13 C 2.524781 2.527516 0.000000 14 C 1.524837 3.896621 3.050453 0.000000 15 C 1.501236 2.896725 3.862157 2.487109 0.000000 16 C 3.176937 3.076913 1.394962 3.829490 4.500914 17 C 3.558563 3.649671 1.396583 3.588878 4.893814 18 C 3.667445 4.455915 5.894897 4.266201 2.218535 19 C 4.456365 4.380831 2.452155 4.849798 5.839935 20 C 4.738249 4.807411 2.440929 4.652116 6.153397 21 C 4.798323 2.532504 3.406447 5.984138 5.406010 22 C 3.907447 4.479481 6.147683 4.791782 2.435535 23 C 5.076782 5.076049 2.796134 5.168850 6.526368 24 C 4.931253 5.629167 7.047411 5.294159 3.579479 25 C 5.597756 3.472040 4.016731 6.503658 6.179351 26 C 6.159632 6.681769 8.310127 6.608648 4.722097 27 C 5.223539 6.024002 7.124962 5.282970 4.129373 28 C 7.354528 7.856743 9.433620 7.668528 5.972016 29 C 6.587098 7.303576 8.403624 6.555142 5.513702 30 C 7.547082 8.138646 9.484085 7.653700 6.311992 31 C 8.918645 9.476010 10.789522 8.949988 7.718549 32 H 1.096075 2.804595 2.641970 2.152153 2.110165 33 H 2.852338 1.093835 3.456291 4.182630 2.640259 34 H 2.732588 1.090777 2.895436 4.204918 3.047634 35 H 2.160867 4.177956 3.507471 1.090904 2.745325 36 H 2.167855 4.228695 2.674929 1.093018 3.441105 37 H 2.163559 4.700717 4.001444 1.092189 2.729603 38 H 3.221362 2.431567 2.695426 3.765073 3.741303 39 H 3.738431 3.895085 2.130890 3.585442 4.907150 40 H 5.174505 5.056646 3.427929 5.639475 6.491326 41 H 5.617833 5.720805 3.426246 5.351523 7.005390 42 H 4.940440 2.866734 3.709002 6.205117 5.546229 43 H 4.943037 5.331635 7.141326 5.843187 3.496208 44 H 6.457940 4.455189 4.811707 7.233178 7.034571 45 H 6.338189 6.753838 8.535206 6.950283 4.843795 46 H 4.576506 5.518634 6.321888 4.472784 3.728926 47 H 8.292498 8.710919 10.397968 8.663986 6.866716 48 H 7.056637 7.811029 8.691460 6.854558 6.149830 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652891 6.785354 0.000000 19 C 1.384970 2.785525 8.011518 0.000000 20 C 2.757385 1.391028 8.125098 2.427061 0.000000 21 C 3.398146 4.132518 6.915135 4.111857 4.747070 22 C 6.644178 7.238654 1.376671 8.004981 8.517047 23 C 2.366485 2.386086 8.639558 1.387459 1.386662 24 C 7.937589 7.779194 1.463988 9.284274 9.147415 25 C 4.561478 4.133072 7.410008 5.151728 4.764370 26 C 9.121553 9.109732 2.503675 10.487975 10.479559 27 C 8.189498 7.618707 2.481672 9.477549 8.978278 28 C 10.332853 10.122581 3.772716 11.688823 11.501478 29 C 9.516735 8.798285 3.758764 10.787571 10.145851 30 C 10.519745 9.991790 4.270896 11.834496 11.358896 31 C 11.868943 11.216821 5.694626 13.168424 12.572418 32 H 2.770949 3.854337 4.307779 4.000718 4.827655 33 H 4.134191 4.467366 3.689200 5.458079 5.719717 34 H 2.953713 4.202002 4.712299 4.239618 5.204884 35 H 4.547002 3.780670 4.080525 5.564701 4.938567 36 H 3.360331 2.961010 5.333400 4.143671 3.810499 37 H 4.562543 4.593567 4.286972 5.526263 5.547781 38 H 3.975377 2.859845 4.931719 5.023562 4.171755 39 H 3.352224 1.084794 6.559358 3.870273 2.149076 40 H 2.153696 3.868228 8.676457 1.082757 3.412558 41 H 3.840961 2.165476 8.884301 3.401756 1.083674 42 H 3.304255 4.625156 7.149525 3.949232 5.126417 43 H 7.556634 8.270434 2.221125 8.909047 9.537298 44 H 5.442507 4.662451 8.145513 5.907724 5.177380 45 H 9.206360 9.464218 2.733836 10.581630 10.814181 46 H 7.460292 6.697931 2.672944 8.696727 8.036921 47 H 11.246406 11.135087 4.648315 12.613981 12.515373 48 H 9.887331 8.919608 4.628507 11.099355 10.227346 21 22 23 24 25 21 C 0.000000 22 C 6.822439 0.000000 23 C 4.715580 8.826901 0.000000 24 C 8.015542 2.532544 9.799289 0.000000 25 C 2.087032 7.661797 5.218820 8.233972 0.000000 26 C 8.981291 3.011712 11.080056 1.404341 9.261671 27 C 8.359242 3.777741 9.799810 1.403849 8.266521 28 C 10.103638 4.394473 12.196969 2.426247 10.189085 29 C 9.553043 4.954470 11.041587 2.426295 9.289829 30 C 10.372377 5.211439 12.188648 2.807018 10.209695 31 C 11.645008 6.610796 13.462860 4.230760 11.347444 32 H 4.769942 4.221313 4.859727 5.680582 5.927217 33 H 3.262669 3.774020 6.107614 4.757300 3.892972 34 H 2.650985 4.422509 5.192486 6.020852 4.134877 35 H 6.310443 4.895776 5.698186 4.861692 6.502503 36 H 5.952496 5.809980 4.304531 6.361613 6.444791 37 H 6.866448 4.715962 5.935625 5.297494 7.528998 38 H 3.742231 5.586291 5.068640 5.674388 3.229541 39 H 4.618162 7.203128 3.374069 7.385915 4.196359 40 H 4.577071 8.523254 2.162685 10.010583 5.860105 41 H 5.573163 9.383004 2.144535 9.808735 5.261990 42 H 1.081449 6.861794 4.813166 8.359043 3.148176 43 H 7.536219 1.080725 9.794367 2.938614 8.438093 44 H 3.131464 8.505883 5.763173 8.843925 1.080972 45 H 8.996115 2.704565 11.294473 2.164001 9.484626 46 H 7.834151 4.049567 8.920070 2.147520 7.655656 47 H 10.903222 5.051728 13.173604 3.409846 11.039317 48 H 9.984570 5.899789 11.222109 3.410147 9.529237 26 27 28 29 30 26 C 0.000000 27 C 2.414585 0.000000 28 C 1.383454 2.788942 0.000000 29 C 2.788298 1.384664 2.427242 0.000000 30 C 2.413567 2.413938 1.404684 1.403472 0.000000 31 C 3.714934 3.716043 2.451375 2.451296 1.423742 32 H 6.802078 6.137284 8.069458 7.515556 8.390465 33 H 5.740907 5.209126 6.884719 6.446601 7.199832 34 H 6.968846 6.610138 8.231505 7.929563 8.666177 35 H 6.237909 4.591981 7.165620 5.782379 6.978693 36 H 7.689034 6.282074 8.735396 7.520622 8.669852 37 H 6.525731 5.380347 7.588919 6.625178 7.640137 38 H 6.927657 5.477680 7.828194 6.573487 7.680877 39 H 8.745133 7.051427 9.651951 8.141206 9.390800 40 H 11.157689 10.306797 12.405368 11.642952 12.637118 41 H 11.168066 9.505881 12.116188 10.596073 11.863692 42 H 9.267034 8.844191 10.464953 10.091529 10.850243 43 H 2.895427 4.318182 4.228768 5.310936 5.282407 44 H 9.871365 8.744673 10.700296 9.665900 10.612879 45 H 1.085649 3.404113 2.131200 3.873899 3.391583 46 H 3.393718 1.084518 3.873383 2.146850 3.400425 47 H 2.146531 3.873748 1.084819 3.409525 2.159044 48 H 3.873246 2.147881 3.409554 1.084963 2.157597 31 32 33 34 35 31 C 0.000000 32 H 9.786043 0.000000 33 H 8.525453 3.316533 0.000000 34 H 10.041895 2.568216 1.776903 0.000000 35 H 8.212476 3.060543 4.277533 4.711519 0.000000 36 H 9.939495 2.498393 4.737802 4.517198 1.773380 37 H 8.931313 2.488290 4.909977 4.843115 1.770723 38 H 8.867085 4.030564 2.555689 3.491983 3.459664 39 H 10.549220 4.303497 4.499995 4.654124 3.452880 40 H 13.996502 4.535614 6.139030 4.710080 6.449343 41 H 13.014539 5.802470 6.568492 6.208062 5.489566 42 H 12.167032 4.674339 3.657867 2.545815 6.692410 43 H 6.610304 5.158100 4.582996 5.177528 5.960925 44 H 11.667810 6.869362 4.780851 5.186839 7.116750 45 H 4.580518 6.830767 5.825581 6.881396 6.736916 46 H 4.595250 5.571597 4.830201 6.193991 3.668966 47 H 2.673513 8.947457 7.715635 9.021461 8.206322 48 H 2.673171 8.046943 7.012602 8.528645 5.965378 36 37 38 39 40 36 H 0.000000 37 H 1.771368 0.000000 38 H 3.962682 4.801904 0.000000 39 H 3.104107 4.639375 2.387845 0.000000 40 H 4.960657 6.192835 5.999660 4.952946 0.000000 41 H 4.473683 6.240720 4.724741 2.500619 4.299698 42 H 6.162342 6.978659 4.552159 5.274775 4.176807 43 H 6.856772 5.698244 6.559176 8.254819 9.361332 44 H 7.136279 8.290839 3.751811 4.565294 6.644649 45 H 8.031281 6.813806 7.362275 9.211077 11.165009 46 H 5.407515 4.681599 4.687032 6.079052 9.574625 47 H 9.740702 8.542611 8.813366 10.690543 13.293761 48 H 7.737338 6.977663 6.755255 8.162194 12.009020 41 42 43 44 45 41 H 0.000000 42 H 6.041514 0.000000 43 H 10.422184 7.509736 0.000000 44 H 5.473184 4.164455 9.284186 0.000000 45 H 11.577037 9.168702 2.217585 10.168127 0.000000 46 H 8.515329 8.369048 4.798168 8.109994 4.296965 47 H 13.152878 11.223646 4.673002 11.555382 2.455545 48 H 10.572453 10.600111 6.336219 9.806646 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480399 4.304460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935925 0.0606478 0.0594584 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4888156274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= -0.000006 0.000008 0.000006 Rot= 1.000000 -0.000007 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2053. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2053. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3342 2928. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 5 cycles NFock= 5 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 0.000002186 -0.000007171 0.000000173 2 9 0.000000331 -0.000002586 -0.000002530 3 9 0.000000479 0.000002260 -0.000003913 4 8 -0.000000106 0.000001335 0.000000685 5 7 -0.000001294 -0.000002057 -0.000000322 6 7 0.000001156 -0.000001700 -0.000003431 7 7 -0.000000216 -0.000001639 0.000003731 8 7 -0.000004348 -0.000002604 0.000005527 9 7 0.000001605 0.000005204 0.000002249 10 6 -0.000003895 0.000001933 -0.000001608 11 6 0.000000407 -0.000003307 -0.000000873 12 6 0.000000376 -0.000003020 0.000000207 13 6 0.000004323 0.000001444 0.000001937 14 6 -0.000000032 0.000004120 -0.000002787 15 6 -0.000001686 -0.000000198 -0.000003112 16 6 0.000001021 0.000000673 -0.000003180 17 6 0.000000010 0.000003104 -0.000002055 18 6 0.000001790 -0.000002345 -0.000000547 19 6 -0.000000957 -0.000001232 -0.000003217 20 6 0.000002945 0.000004334 -0.000002338 21 6 -0.000002017 0.000000366 0.000003206 22 6 -0.000002672 -0.000001965 -0.000001927 23 6 -0.000000405 0.000001062 -0.000000322 24 6 -0.000001635 -0.000000731 -0.000000298 25 6 0.000003466 -0.000001388 0.000009464 26 6 -0.000001412 -0.000002535 0.000001901 27 6 0.000000140 0.000001270 0.000003095 28 6 0.000002717 -0.000000154 0.000000968 29 6 0.000000181 0.000003287 -0.000001171 30 6 -0.000000584 0.000002398 0.000002729 31 6 -0.000000408 -0.000000764 0.000004777 32 1 0.000000814 -0.000001820 -0.000004768 33 1 -0.000000522 -0.000002217 0.000002009 34 1 -0.000001571 -0.000003754 0.000000628 35 1 0.000000520 0.000002518 -0.000003685 36 1 0.000000312 0.000002162 -0.000004668 37 1 0.000000513 0.000001040 -0.000005629 38 1 -0.000000069 0.000002820 0.000002239 39 1 0.000000050 0.000004261 -0.000001070 40 1 -0.000000023 -0.000001708 -0.000003799 41 1 0.000000710 0.000005207 -0.000001460 42 1 -0.000000198 -0.000002649 0.000002615 43 1 -0.000001703 -0.000005444 -0.000000446 44 1 0.000000134 0.000000692 0.000007311 45 1 -0.000000428 -0.000003799 -0.000000241 46 1 0.000000249 0.000002656 -0.000000200 47 1 -0.000000852 -0.000002036 0.000001788 48 1 0.000000598 0.000004679 0.000002359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009464 RMS 0.000002629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006225 RMS 0.000001004 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= -1.60D-09 DEPred=-1.80D-09 R= 8.87D-01 Trust test= 8.87D-01 RLast= 6.56D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00091 0.00223 0.00366 0.00460 0.00514 Eigenvalues --- 0.00899 0.01005 0.01303 0.01444 0.01509 Eigenvalues --- 0.01642 0.01801 0.01868 0.02030 0.02042 Eigenvalues --- 0.02109 0.02120 0.02127 0.02146 0.02171 Eigenvalues --- 0.02172 0.02192 0.02207 0.02212 0.02234 Eigenvalues --- 0.02238 0.02258 0.02265 0.02272 0.02329 Eigenvalues --- 0.02425 0.02450 0.02479 0.02832 0.03175 Eigenvalues --- 0.03906 0.04801 0.04972 0.05052 0.05453 Eigenvalues --- 0.05638 0.05673 0.05969 0.06108 0.06632 Eigenvalues --- 0.07639 0.07912 0.08132 0.09272 0.12300 Eigenvalues --- 0.15003 0.15856 0.15946 0.15986 0.16000 Eigenvalues --- 0.16000 0.16003 0.16003 0.16009 0.16011 Eigenvalues --- 0.16025 0.16045 0.16144 0.16306 0.17183 Eigenvalues --- 0.17438 0.19267 0.19769 0.21980 0.22093 Eigenvalues --- 0.22838 0.22869 0.23138 0.23504 0.23827 Eigenvalues --- 0.24161 0.24283 0.24733 0.24961 0.25005 Eigenvalues --- 0.25016 0.25198 0.25597 0.25972 0.27307 Eigenvalues --- 0.28062 0.28341 0.29416 0.30014 0.31092 Eigenvalues --- 0.32377 0.33274 0.33899 0.34305 0.34373 Eigenvalues --- 0.34502 0.34554 0.34731 0.34898 0.35276 Eigenvalues --- 0.35370 0.35384 0.35462 0.35547 0.35651 Eigenvalues --- 0.35734 0.35904 0.35909 0.36102 0.36488 Eigenvalues --- 0.37984 0.41230 0.41434 0.41963 0.42232 Eigenvalues --- 0.43002 0.43219 0.45012 0.45177 0.46210 Eigenvalues --- 0.46583 0.46830 0.47034 0.47267 0.47756 Eigenvalues --- 0.48045 0.48510 0.48742 0.50704 0.52151 Eigenvalues --- 0.53117 0.53514 0.55010 0.55380 0.59251 Eigenvalues --- 0.62147 0.64318 1.22253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.16670027D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.28280 -0.28280 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006348 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 3.31932 0.00000 -0.00000 0.00000 0.00000 3.31932 R2 3.23325 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 -0.00000 0.00000 -0.00000 2.53887 R5 2.66722 -0.00000 -0.00000 0.00000 -0.00000 2.66722 R6 1.84052 0.00000 -0.00000 0.00000 0.00000 1.84052 R7 2.57183 -0.00000 -0.00000 -0.00000 -0.00001 2.57182 R8 2.73729 0.00000 -0.00000 -0.00000 -0.00000 2.73729 R9 2.54374 0.00000 0.00000 0.00000 0.00001 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50964 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 0.00000 -0.00000 0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94499 0.00000 -0.00000 0.00001 0.00001 2.94499 R17 2.92151 -0.00000 0.00000 -0.00001 -0.00000 2.92151 R18 2.89040 -0.00001 0.00000 -0.00001 -0.00001 2.89039 R19 2.88152 -0.00000 -0.00000 -0.00000 -0.00000 2.88152 R20 2.83693 0.00000 0.00000 0.00000 0.00000 2.83693 R21 2.07128 -0.00000 -0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 0.00000 2.06705 R23 2.06127 0.00000 -0.00000 -0.00000 -0.00000 2.06127 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63916 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06551 0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 -0.00000 0.00000 -0.00000 2.06394 R29 2.61721 0.00000 -0.00000 0.00000 -0.00000 2.61721 R30 2.62866 -0.00000 -0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 -0.00000 -0.00000 -0.00000 2.60153 R33 2.76654 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62192 -0.00000 0.00000 -0.00000 0.00000 2.62192 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 -0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 -0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 0.00000 2.65289 R42 2.04274 -0.00000 -0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R45 2.61663 0.00000 -0.00000 0.00000 -0.00000 2.61663 R46 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 0.00000 2.65447 R48 2.05001 -0.00000 -0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 -0.00000 -0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 -0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86505 -0.00000 -0.00000 -0.00000 -0.00001 1.86504 A3 2.09080 -0.00000 0.00000 -0.00001 -0.00000 2.09080 A4 1.91180 0.00000 -0.00000 0.00000 0.00000 1.91180 A5 2.26785 0.00000 0.00000 0.00001 0.00001 2.26786 A6 1.95153 -0.00000 -0.00000 -0.00000 -0.00000 1.95152 A7 1.77982 -0.00000 0.00000 -0.00001 -0.00000 1.77981 A8 1.78507 -0.00000 0.00000 -0.00001 -0.00000 1.78506 A9 1.86443 -0.00000 -0.00000 0.00001 0.00000 1.86444 A10 1.89862 0.00000 -0.00000 0.00000 -0.00000 1.89862 A11 1.93340 0.00000 0.00000 -0.00001 -0.00000 1.93339 A12 1.92269 0.00000 -0.00001 0.00001 0.00000 1.92269 A13 1.91448 0.00000 -0.00000 0.00000 -0.00000 1.91448 A14 1.92916 -0.00000 0.00001 -0.00001 0.00000 1.92916 A15 1.93760 -0.00000 0.00000 -0.00000 0.00000 1.93760 A16 1.95743 0.00000 -0.00000 0.00001 0.00000 1.95743 A17 1.84965 0.00000 -0.00000 0.00000 -0.00000 1.84965 A18 1.92941 -0.00000 -0.00000 -0.00000 -0.00001 1.92941 A19 1.90779 0.00000 0.00000 -0.00000 0.00000 1.90779 A20 1.87881 -0.00000 0.00000 0.00000 0.00000 1.87881 A21 1.93288 -0.00000 0.00000 -0.00001 -0.00001 1.93287 A22 1.90029 0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87598 0.00000 -0.00000 -0.00000 -0.00000 1.87598 A24 1.89678 -0.00000 -0.00001 -0.00000 -0.00001 1.89677 A25 1.95711 0.00000 0.00001 0.00001 0.00001 1.95713 A26 1.89985 -0.00000 -0.00000 0.00000 0.00000 1.89985 A27 2.14108 -0.00000 -0.00000 -0.00000 -0.00000 2.14108 A28 2.11251 0.00000 0.00000 -0.00000 0.00000 2.11251 A29 2.02955 0.00000 -0.00000 0.00000 0.00000 2.02955 A30 1.92507 0.00000 -0.00000 0.00000 0.00000 1.92508 A31 1.93257 -0.00000 0.00000 0.00000 0.00000 1.93257 A32 1.92747 -0.00000 -0.00000 -0.00000 -0.00000 1.92747 A33 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89209 -0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 0.00000 1.98678 A37 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 0.00000 -0.00000 0.00000 -0.00000 2.18488 A39 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A40 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A41 2.16056 0.00000 0.00000 0.00000 0.00000 2.16056 A42 2.13350 -0.00000 -0.00000 -0.00000 -0.00000 2.13349 A43 2.05611 0.00000 -0.00000 0.00000 0.00000 2.05612 A44 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A45 2.00094 -0.00000 0.00000 0.00000 0.00000 2.00094 A46 2.08128 -0.00000 0.00000 0.00000 0.00000 2.08128 A47 2.20096 0.00000 -0.00000 -0.00000 -0.00000 2.20096 A48 2.04563 -0.00000 -0.00000 -0.00000 -0.00000 2.04563 A49 2.11310 0.00000 0.00000 0.00000 0.00000 2.11310 A50 2.12445 0.00000 -0.00000 0.00000 -0.00000 2.12445 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 -0.00000 -0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 -0.00000 -0.00000 -0.00000 -0.00000 2.09407 A54 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 0.00000 -0.00000 0.00000 -0.00000 2.13616 A56 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A57 1.92815 0.00000 -0.00000 0.00000 0.00000 1.92815 A58 2.10453 -0.00000 -0.00000 -0.00000 -0.00001 2.10453 A59 2.25044 0.00000 0.00000 0.00000 0.00000 2.25044 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 A62 2.13043 0.00000 -0.00000 0.00000 -0.00000 2.13043 A63 2.12186 0.00000 -0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 -0.00000 -0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 -0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01608 0.00000 -0.00000 0.00001 0.00001 2.01609 A67 2.11531 -0.00000 -0.00000 -0.00000 -0.00001 2.11531 A68 2.15176 -0.00000 0.00000 -0.00000 -0.00000 2.15176 A69 2.11163 0.00000 -0.00000 -0.00000 -0.00000 2.11163 A70 2.09723 0.00000 0.00000 -0.00000 0.00000 2.09723 A71 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A72 2.11080 0.00000 -0.00000 0.00000 0.00000 2.11080 A73 2.07268 -0.00000 -0.00000 0.00000 0.00000 2.07268 A74 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 -0.00000 -0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 0.00000 0.00000 -0.00000 0.00000 2.10057 A77 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A78 2.09343 -0.00000 -0.00000 -0.00000 -0.00000 2.09342 A79 2.10080 0.00000 0.00000 0.00000 0.00000 2.10081 A80 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A81 2.08773 0.00000 0.00000 0.00000 0.00000 2.08774 A82 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A83 2.09842 0.00000 -0.00000 -0.00000 -0.00000 2.09841 A84 3.14170 0.00000 -0.00001 0.00002 0.00002 3.14171 A85 3.14215 -0.00000 0.00000 -0.00005 -0.00004 3.14211 D1 0.00782 0.00000 -0.00002 0.00005 0.00003 0.00785 D2 -3.12825 0.00000 -0.00001 0.00001 0.00001 -3.12824 D3 -0.00652 -0.00000 0.00002 -0.00004 -0.00003 -0.00655 D4 -3.13701 -0.00000 0.00001 -0.00002 -0.00001 -3.13702 D5 -2.87451 -0.00000 -0.00002 -0.00003 -0.00005 -2.87456 D6 -0.79943 0.00000 -0.00003 -0.00002 -0.00005 -0.79948 D7 1.32439 -0.00000 -0.00002 -0.00003 -0.00005 1.32434 D8 3.00376 0.00000 0.00002 0.00003 0.00005 3.00381 D9 0.01640 0.00000 -0.00001 0.00001 0.00000 0.01640 D10 -1.03709 0.00000 0.00002 0.00005 0.00007 -1.03702 D11 1.04746 -0.00000 0.00001 0.00004 0.00005 1.04751 D12 3.10279 0.00000 0.00001 0.00005 0.00005 3.10284 D13 1.91454 0.00000 0.00005 0.00007 0.00012 1.91467 D14 -2.28410 0.00000 0.00004 0.00007 0.00011 -2.28399 D15 -0.22877 0.00000 0.00004 0.00007 0.00011 -0.22866 D16 -0.02325 0.00000 0.00000 0.00001 0.00001 -0.02324 D17 3.12779 0.00000 0.00001 0.00001 0.00002 3.12781 D18 -2.99008 0.00000 -0.00003 -0.00001 -0.00004 -2.99012 D19 0.16096 0.00000 -0.00002 -0.00001 -0.00003 0.16093 D20 -0.00672 -0.00000 0.00001 -0.00004 -0.00002 -0.00674 D21 3.12908 -0.00000 0.00000 -0.00000 0.00000 3.12908 D22 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D23 3.13982 0.00000 -0.00000 0.00001 0.00001 3.13983 D24 -0.00491 -0.00000 0.00002 -0.00004 -0.00002 -0.00494 D25 3.12792 0.00000 0.00000 0.00001 0.00001 3.12793 D26 0.01863 -0.00000 0.00001 -0.00003 -0.00003 0.01860 D27 -3.13295 -0.00000 -0.00000 -0.00003 -0.00004 -3.13299 D28 -0.00835 0.00000 -0.00002 0.00005 0.00003 -0.00831 D29 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D30 -0.94324 0.00000 0.00001 -0.00003 -0.00003 -0.94327 D31 1.22480 -0.00000 0.00000 -0.00003 -0.00003 1.22477 D32 -3.01292 0.00000 0.00000 -0.00003 -0.00003 -3.01295 D33 -3.00261 -0.00000 0.00001 -0.00004 -0.00003 -3.00264 D34 -0.83457 -0.00000 0.00001 -0.00004 -0.00003 -0.83460 D35 1.21089 -0.00000 0.00001 -0.00004 -0.00003 1.21087 D36 1.15324 0.00000 0.00001 -0.00004 -0.00003 1.15321 D37 -2.96190 -0.00000 0.00001 -0.00004 -0.00003 -2.96194 D38 -0.91644 0.00000 0.00000 -0.00004 -0.00003 -0.91647 D39 1.28325 -0.00000 0.00001 0.00002 0.00004 1.28329 D40 -0.80340 -0.00000 0.00002 0.00003 0.00004 -0.80336 D41 -2.90445 -0.00000 0.00002 0.00002 0.00004 -2.90441 D42 -2.96176 0.00000 0.00001 0.00003 0.00004 -2.96172 D43 1.23478 0.00000 0.00001 0.00004 0.00004 1.23482 D44 -0.86627 -0.00000 0.00001 0.00003 0.00004 -0.86623 D45 -0.84315 0.00000 0.00000 0.00003 0.00004 -0.84311 D46 -2.92980 0.00000 0.00001 0.00004 0.00005 -2.92976 D47 1.25233 -0.00000 0.00001 0.00003 0.00004 1.25238 D48 -3.05228 0.00000 0.00001 0.00003 0.00004 -3.05224 D49 0.07947 0.00000 0.00002 0.00004 0.00006 0.07953 D50 1.17696 0.00000 0.00001 0.00003 0.00004 1.17700 D51 -1.97447 0.00000 0.00002 0.00003 0.00006 -1.97441 D52 -0.94650 -0.00000 0.00001 0.00002 0.00003 -0.94646 D53 2.18526 -0.00000 0.00003 0.00003 0.00005 2.18531 D54 1.11816 0.00000 0.00001 -0.00001 0.00000 1.11816 D55 -0.98009 0.00000 0.00001 -0.00001 -0.00000 -0.98009 D56 -3.07393 0.00000 0.00001 -0.00001 -0.00000 -3.07393 D57 -1.06571 -0.00000 0.00001 -0.00002 -0.00000 -1.06571 D58 3.11922 -0.00000 0.00001 -0.00002 -0.00001 3.11922 D59 1.02539 -0.00000 0.00001 -0.00002 -0.00001 1.02538 D60 -3.13076 0.00000 0.00001 -0.00001 -0.00000 -3.13077 D61 1.05417 -0.00000 0.00001 -0.00002 -0.00000 1.05416 D62 -1.03967 0.00000 0.00001 -0.00001 -0.00000 -1.03967 D63 1.78197 0.00000 0.00003 0.00002 0.00004 1.78201 D64 -1.35344 0.00000 0.00004 -0.00002 0.00002 -1.35342 D65 -2.32863 0.00000 0.00003 0.00002 0.00004 -2.32858 D66 0.81915 -0.00000 0.00004 -0.00002 0.00002 0.81917 D67 -0.24597 -0.00000 0.00003 0.00001 0.00004 -0.24593 D68 2.90180 -0.00000 0.00004 -0.00003 0.00002 2.90182 D69 0.00056 0.00000 0.00001 0.00000 0.00001 0.00057 D70 3.12887 0.00000 0.00001 0.00002 0.00003 3.12890 D71 -3.13163 0.00000 -0.00000 -0.00000 -0.00001 -3.13164 D72 -0.00332 0.00000 -0.00000 0.00001 0.00001 -0.00331 D73 -3.13165 -0.00000 -0.00001 -0.00001 -0.00002 -3.13167 D74 0.01620 -0.00000 -0.00001 -0.00001 -0.00002 0.01618 D75 0.00070 -0.00000 0.00000 -0.00001 -0.00000 0.00070 D76 -3.13463 -0.00000 0.00000 -0.00000 -0.00000 -3.13464 D77 3.13235 -0.00000 0.00000 0.00001 0.00001 3.13236 D78 -0.00693 -0.00000 0.00000 0.00001 0.00001 -0.00692 D79 0.00381 -0.00000 0.00000 -0.00001 -0.00001 0.00380 D80 -3.13547 -0.00000 0.00000 -0.00001 -0.00000 -3.13548 D81 0.00120 -0.00000 -0.00000 0.00000 -0.00000 0.00120 D82 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D83 3.13641 -0.00000 -0.00000 -0.00000 -0.00000 3.13641 D84 -0.00530 -0.00000 0.00000 0.00000 0.00000 -0.00530 D85 0.00437 0.00000 -0.00001 0.00004 0.00002 0.00440 D86 3.13367 0.00000 -0.00001 0.00001 0.00000 3.13367 D87 -3.13365 0.00000 -0.00001 0.00002 0.00001 -3.13364 D88 -0.00435 -0.00000 -0.00001 -0.00000 -0.00001 -0.00436 D89 -3.13726 -0.00000 -0.00004 0.00004 -0.00000 -3.13726 D90 0.00402 -0.00000 -0.00004 0.00004 -0.00000 0.00402 D91 0.00062 0.00000 -0.00005 0.00006 0.00001 0.00063 D92 -3.14129 0.00000 -0.00005 0.00006 0.00001 -3.14128 D93 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14107 D94 -0.00168 -0.00000 -0.00000 -0.00000 -0.00000 -0.00168 D95 -0.00285 -0.00000 -0.00000 -0.00000 -0.00000 -0.00286 D96 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D97 3.13972 0.00000 0.00000 0.00000 0.00001 3.13973 D98 -0.00070 0.00000 0.00000 0.00000 0.00001 -0.00070 D99 -0.00176 0.00000 -0.00000 0.00000 0.00000 -0.00176 D100 3.14100 0.00000 -0.00000 0.00000 -0.00000 3.14100 D101 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D102 -0.00111 0.00000 -0.00001 0.00001 0.00000 -0.00111 D103 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D104 3.14079 0.00000 -0.00001 0.00001 0.00000 3.14079 D105 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D106 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00001 -0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D110 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D111 3.14124 -0.00000 0.00001 -0.00001 -0.00000 3.14124 D112 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D113 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00063 D114 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14098 D115 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00111 0.00000 -0.00000 0.00000 0.00000 -0.00111 D117 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D118 -3.14058 0.00000 -0.00000 0.00000 0.00000 -3.14058 D119 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-7.759985D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756759 -1.463497 2.590196 2 9 0 -3.559189 -1.032231 1.725617 3 9 0 -6.951444 -0.992072 -1.509135 4 8 0 -0.808954 0.389934 -1.203209 5 7 0 -2.248087 1.997369 0.860023 6 7 0 1.598780 -1.026099 0.197809 7 7 0 -2.025857 2.787798 -0.225344 8 7 0 -3.928405 3.412527 0.843080 9 7 0 8.788584 0.601503 -1.730183 10 6 0 -1.522571 -0.148650 -0.111048 11 6 0 -0.843437 -1.504893 0.246816 12 6 0 -1.420121 0.829664 1.081642 13 6 0 -2.986401 -0.387960 -0.484397 14 6 0 -0.758683 -2.413228 -0.975013 15 6 0 0.514955 -1.314188 0.856827 16 6 0 -3.938963 -0.816862 0.440039 17 6 0 -3.441833 -0.172448 -1.786928 18 6 0 2.686976 -0.898019 1.032972 19 6 0 -5.272555 -1.026760 0.130823 20 6 0 -4.769564 -0.370949 -2.151182 21 6 0 -3.388833 2.375556 1.466357 22 6 0 2.413385 -1.098465 2.367210 23 6 0 -5.663657 -0.795993 -1.180219 24 6 0 3.994974 -0.576519 0.459355 25 6 0 -3.062672 3.616428 -0.179710 26 6 0 5.137441 -0.439753 1.264489 27 6 0 4.124763 -0.398389 -0.927086 28 6 0 6.368017 -0.137368 0.709339 29 6 0 5.351181 -0.095892 -1.494261 30 6 0 6.486113 0.037252 -0.679437 31 6 0 7.750299 0.347322 -1.256265 32 1 0 -1.484392 -1.973068 1.002703 33 1 0 -0.378870 1.148486 1.184724 34 1 0 -1.742895 0.371878 2.017614 35 1 0 -0.114795 -1.967146 -1.734284 36 1 0 -1.749489 -2.572397 -1.408208 37 1 0 -0.344432 -3.385495 -0.699387 38 1 0 -1.062393 1.327876 -1.271309 39 1 0 -2.720181 0.155198 -2.527635 40 1 0 -5.976201 -1.355096 0.885435 41 1 0 -5.111648 -0.201500 -3.165389 42 1 0 -3.769906 1.876539 2.346865 43 1 0 3.086808 -1.061730 3.211673 44 1 0 -3.185704 4.400326 -0.913785 45 1 0 5.065944 -0.571383 2.339753 46 1 0 3.243777 -0.501580 -1.551101 47 1 0 7.243980 -0.034482 1.340951 48 1 0 5.440995 0.039277 -2.567017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422770 0.000000 3 F 8.743177 4.687497 0.000000 4 O 4.502953 4.261967 6.303468 0.000000 5 N 4.898999 3.412728 6.055678 2.985277 0.000000 6 N 2.573681 5.379486 8.719010 3.124929 4.937436 7 N 5.808935 4.555214 6.340106 2.861263 1.360950 8 N 6.984181 4.546544 5.837138 4.801494 2.196913 9 N 9.350942 12.925909 15.822036 9.614322 11.422159 10 C 3.771059 2.881295 5.669097 1.411431 2.464701 11 C 2.837917 3.128189 6.376056 2.386237 3.822945 12 C 3.503302 2.908086 6.373883 2.405708 1.448509 13 C 4.961971 2.372200 4.139638 2.421381 2.835907 14 C 3.988643 4.128363 6.376147 2.812884 5.003904 15 C 1.756511 4.175278 7.838919 2.983373 4.312868 16 C 5.204913 1.357689 3.592356 3.735449 3.309886 17 C 6.201145 3.618145 3.614737 2.754823 3.624843 18 C 2.543708 6.285885 9.968465 4.345211 5.724337 19 C 6.526246 2.340731 2.347196 4.869332 4.338721 20 C 7.363055 4.114835 2.357672 4.142949 4.586299 21 C 5.760840 3.421877 5.734690 4.210114 1.346094 22 C 1.710958 6.007300 10.135945 5.034549 5.795267 23 C 7.475516 3.595619 1.343513 4.997509 4.861233 24 C 3.976588 7.673100 11.129767 5.174541 6.764706 25 C 6.932969 5.048448 6.174803 4.066578 2.089484 26 C 4.689981 8.728976 12.415280 6.491342 7.787758 27 C 4.984895 8.153631 11.107367 5.003924 7.038937 28 C 6.064854 10.019132 13.529973 7.446126 8.877897 29 C 6.297765 9.520453 12.335231 6.186113 8.226376 30 C 6.765224 10.384419 13.502439 7.322344 9.082855 31 C 8.184371 11.777066 14.764795 8.559523 10.352249 32 H 2.793306 2.390096 6.095927 3.302429 4.045734 33 H 3.176076 3.893907 7.418732 2.542164 2.078462 34 H 3.153525 2.314239 6.436404 3.353546 2.058509 35 H 4.440090 4.970797 6.909502 2.513905 5.196032 36 H 4.847492 3.932936 5.437642 3.114808 5.126035 37 H 3.965862 4.664028 7.073667 3.837119 5.918690 38 H 5.100225 4.559129 6.334007 0.973963 2.529164 39 H 6.395426 4.494894 4.500795 2.337091 3.884932 40 H 6.946274 2.579166 2.610909 5.840206 5.013832 41 H 8.316105 5.198286 2.598659 4.765828 5.407305 42 H 5.630785 2.981827 5.763667 4.855951 2.131017 43 H 2.444745 6.810176 11.093123 6.064278 6.584029 44 H 7.887035 6.051331 6.604029 4.670756 3.130451 45 H 4.407682 8.659241 12.625709 6.927563 7.891966 46 H 4.925535 7.569598 10.207099 4.164187 6.497603 47 H 6.759196 10.855962 14.510342 8.455922 9.719004 48 H 7.127219 10.028865 12.480198 6.406621 8.642958 6 7 8 9 10 6 N 0.000000 7 N 5.278528 0.000000 8 N 7.118114 2.269693 0.000000 9 N 7.619680 11.135374 13.275742 0.000000 10 C 3.257014 2.981457 4.402315 10.464428 0.000000 11 C 2.489190 4.477527 5.835544 10.055907 1.558424 12 C 3.652229 2.430930 3.608266 10.591321 1.545996 13 C 4.679370 3.327941 4.134401 11.881973 1.529528 14 C 2.976117 5.405406 6.876920 10.040378 2.541314 15 C 1.300759 4.945009 6.487332 8.877805 2.539050 16 C 5.546985 4.134765 4.248563 12.988921 2.566935 17 C 5.484129 3.634087 4.472778 12.255012 2.548079 18 C 1.377706 6.113870 7.898109 6.863906 4.426130 19 C 6.871661 5.021828 4.692688 14.276912 3.859010 20 C 6.819295 4.605916 4.897739 13.599495 3.841162 21 C 6.169016 2.211222 1.324734 12.714347 3.513226 22 C 2.318430 6.444474 7.930342 7.766704 4.747174 23 C 7.395600 5.195088 4.981615 14.530063 4.325595 24 C 2.451995 6.930934 8.879170 5.400047 5.563429 25 C 6.589742 1.328042 1.355422 12.326638 4.068468 26 C 3.742156 7.996844 9.859371 4.835610 6.806805 27 C 2.835489 6.962352 9.083506 4.836939 5.711451 28 C 4.878230 8.937972 10.892013 3.515159 7.933129 29 C 4.220059 8.021627 10.192295 3.515361 7.011742 30 C 5.078022 8.956860 11.053177 2.593032 8.030981 31 C 6.468524 10.128768 12.255401 1.169291 9.356475 32 H 3.324237 4.946426 5.916360 10.937601 2.137849 33 H 3.100632 2.718125 4.223955 9.635253 2.160935 34 H 4.053741 3.308716 3.924478 11.180821 2.202428 35 H 2.748617 5.342148 7.080064 9.266506 2.814899 36 H 4.022590 5.496111 6.755390 11.010371 2.758381 37 H 3.185558 6.415719 7.838187 10.018517 3.494470 38 H 3.844652 2.038058 4.126795 9.888373 1.933416 39 H 5.241844 3.565560 4.840632 11.544990 2.714127 40 H 7.613239 5.831177 5.188979 15.121793 4.720520 41 H 7.551218 5.205946 5.525313 13.997181 4.713095 42 H 6.470435 3.238574 2.155401 13.265131 3.897851 43 H 3.361379 7.264385 8.651151 7.726482 5.755046 44 H 7.319360 2.102248 2.148005 12.588930 4.909540 45 H 4.100722 8.255753 9.950370 5.638979 7.042276 46 H 2.457606 6.351904 8.514255 5.656301 4.991632 47 H 5.844516 9.815723 11.702646 3.496018 8.886718 48 H 4.852001 8.294075 10.525837 3.496104 7.386363 11 12 13 14 15 11 C 0.000000 12 C 2.545517 0.000000 13 C 2.524778 2.527513 0.000000 14 C 1.524835 3.896624 3.050433 0.000000 15 C 1.501237 2.896750 3.862160 2.487103 0.000000 16 C 3.176948 3.076893 1.394960 3.829483 4.500937 17 C 3.558537 3.649691 1.396586 3.588815 4.893791 18 C 3.667446 4.455951 5.894894 4.266197 2.218535 19 C 4.456361 4.380824 2.452154 4.849764 5.839947 20 C 4.738216 4.807431 2.440928 4.652036 6.153370 21 C 4.798355 2.532512 3.406525 5.984182 5.406043 22 C 3.907447 4.479523 6.147696 4.791771 2.435534 23 C 5.076760 5.076060 2.796133 5.168784 6.526357 24 C 4.931255 5.629196 7.047398 5.294164 3.579479 25 C 5.597754 3.472037 4.016686 6.503662 6.179385 26 C 6.159633 6.681801 8.310120 6.608649 4.722096 27 C 5.223544 6.024022 7.124937 5.282984 4.129376 28 C 7.354531 7.856771 9.433607 7.668535 5.972017 29 C 6.587103 7.303592 8.403594 6.555158 5.513704 30 C 7.547083 8.138664 9.484059 7.653711 6.311991 31 C 8.918646 9.476025 10.789492 8.950001 7.718547 32 H 1.096073 2.804580 2.641981 2.152151 2.110164 33 H 2.852353 1.093835 3.456277 4.182646 2.640304 34 H 2.732584 1.090777 2.895465 4.204914 3.047644 35 H 2.160869 4.177973 3.507444 1.090905 2.745323 36 H 2.167856 4.228694 2.674910 1.093018 3.441102 37 H 2.163555 4.700717 4.001429 1.092189 2.729590 38 H 3.221370 2.431577 2.695390 3.765088 3.741323 39 H 3.738401 3.895118 2.130895 3.585376 4.907116 40 H 5.174509 5.056634 3.427929 5.639451 6.491349 41 H 5.617793 5.720834 3.426245 5.351429 7.005352 42 H 4.940497 2.866745 3.709162 6.205195 5.546259 43 H 4.943035 5.331679 7.141342 5.843174 3.496206 44 H 6.457927 4.455182 4.811630 7.233167 7.034602 45 H 6.338187 6.753873 8.535205 6.950277 4.843792 46 H 4.576513 5.518650 6.321858 4.472803 3.728930 47 H 8.292500 8.710949 10.397958 8.663991 6.866716 48 H 7.056643 7.811040 8.691423 6.854580 6.149833 16 17 18 19 20 16 C 0.000000 17 C 2.371032 0.000000 18 C 6.652911 6.785322 0.000000 19 C 1.384969 2.785527 8.011528 0.000000 20 C 2.757384 1.391026 8.125062 2.427063 0.000000 21 C 3.398162 4.132675 6.915170 4.111911 4.747241 22 C 6.644216 7.238642 1.376670 8.005013 8.517035 23 C 2.366483 2.386087 8.639543 1.387460 1.386663 24 C 7.937600 7.779149 1.463987 9.284274 9.147365 25 C 4.561363 4.133097 7.410080 5.151621 4.764384 26 C 9.121569 9.109694 2.503674 10.487983 10.479517 27 C 8.189495 7.618644 2.481671 9.477531 8.978207 28 C 10.332863 10.122536 3.772716 11.688824 11.501428 29 C 9.516726 8.798215 3.758763 10.787547 10.145771 30 C 10.519741 9.991728 4.270892 11.834480 11.358826 31 C 11.868935 11.216754 5.694622 13.168403 12.572341 32 H 2.770978 3.854328 4.307780 4.000731 4.827642 33 H 4.134176 4.467362 3.689258 5.458072 5.719715 34 H 2.953736 4.202049 4.712315 4.239654 5.204937 35 H 4.546987 3.780594 4.080523 5.564659 4.938473 36 H 3.360315 2.960948 5.333397 4.143622 3.810411 37 H 4.562545 4.593507 4.286962 5.526235 5.547701 38 H 3.975333 2.859819 4.931743 5.023519 4.171726 39 H 3.352226 1.084794 6.559309 3.870276 2.149074 40 H 2.153698 3.868230 8.676482 1.082757 3.412559 41 H 3.840960 2.165475 8.884251 3.401758 1.083674 42 H 3.304387 4.625390 7.149532 3.949423 5.126690 43 H 7.556677 8.270428 2.221126 8.909086 9.537293 44 H 5.442361 4.662429 8.145594 5.907573 5.177339 45 H 9.206384 9.464191 2.733835 10.581649 10.814152 46 H 7.460282 6.697860 2.672944 8.696701 8.036840 47 H 11.246420 11.135046 4.648314 12.613987 12.515328 48 H 9.887314 8.919529 4.628506 11.099321 10.227253 21 22 23 24 25 21 C 0.000000 22 C 6.822470 0.000000 23 C 4.715709 8.826910 0.000000 24 C 8.015573 2.532542 9.799262 0.000000 25 C 2.087027 7.661867 5.218774 8.234050 0.000000 26 C 8.981318 3.011707 11.080037 1.404342 9.261758 27 C 8.359274 3.777739 9.799762 1.403850 8.266592 28 C 10.103662 4.394470 12.196942 2.426248 10.189175 29 C 9.553071 4.954468 11.041531 2.426296 9.289902 30 C 10.372400 5.211433 12.188601 2.807015 10.209776 31 C 11.645028 6.610789 13.462807 4.230756 11.347526 32 H 4.769948 4.221312 4.859723 5.680584 5.927186 33 H 3.262652 3.774089 6.107612 4.757344 3.892969 34 H 2.650985 4.422532 5.192536 6.020861 4.134870 35 H 6.310506 4.895769 5.698110 4.861697 6.502535 36 H 5.952547 5.809972 4.304452 6.361617 6.444781 37 H 6.866479 4.715938 5.935560 5.297497 7.528998 38 H 3.742296 5.586321 5.068604 5.674406 3.229578 39 H 4.618339 7.203102 3.374070 7.385853 4.196446 40 H 4.577085 8.523302 2.162685 10.010598 5.859969 41 H 5.573363 9.382980 2.144536 9.808668 5.262048 42 H 1.081447 6.861789 4.813424 8.359040 3.148170 43 H 7.536245 1.080725 9.794384 2.938614 8.438171 44 H 3.131459 8.505965 5.763070 8.844018 1.080972 45 H 8.996139 2.704559 11.294467 2.164001 9.484716 46 H 7.834187 4.049567 8.920013 2.147521 7.655717 47 H 10.903244 5.051724 13.173583 3.409846 11.039412 48 H 9.984597 5.899787 11.222040 3.410148 9.529302 26 27 28 29 30 26 C 0.000000 27 C 2.414587 0.000000 28 C 1.383455 2.788944 0.000000 29 C 2.788302 1.384663 2.427247 0.000000 30 C 2.413566 2.413936 1.404684 1.403473 0.000000 31 C 3.714931 3.716040 2.451372 2.451295 1.423741 32 H 6.802077 6.137289 8.069460 7.515562 8.390467 33 H 5.740954 5.209153 6.884758 6.446621 7.199857 34 H 6.968857 6.610142 8.231513 7.929564 8.666178 35 H 6.237912 4.591995 7.165629 5.782395 6.978704 36 H 7.689036 6.282087 8.735403 7.520637 8.669862 37 H 6.525728 5.380368 7.588927 6.625203 7.640154 38 H 6.927678 5.477688 7.828212 6.573488 7.680883 39 H 8.745078 7.051345 9.651887 8.141117 9.390719 40 H 11.157714 10.306794 12.405386 11.642943 12.637118 41 H 11.168008 9.505790 12.116119 10.595971 11.863601 42 H 9.267015 8.844198 10.464932 10.091529 10.850226 43 H 2.895423 4.318182 4.228765 5.310936 5.282403 44 H 9.871474 8.744757 10.700411 9.665989 10.612983 45 H 1.085648 3.404113 2.131200 3.873902 3.391582 46 H 3.393719 1.084518 3.873385 2.146849 3.400423 47 H 2.146532 3.873750 1.084818 3.409529 2.159045 48 H 3.873249 2.147881 3.409558 1.084962 2.157599 31 32 33 34 35 31 C 0.000000 32 H 9.786044 0.000000 33 H 8.525473 3.316536 0.000000 34 H 10.041893 2.568198 1.776904 0.000000 35 H 8.212489 3.060544 4.277559 4.711526 0.000000 36 H 9.939507 2.498392 4.737812 4.517195 1.773380 37 H 8.931333 2.488286 4.909994 4.843102 1.770723 38 H 8.867088 4.030564 2.555677 3.491995 3.459690 39 H 10.549135 4.303484 4.499996 4.654172 3.452793 40 H 13.996496 4.535636 6.139024 4.710111 6.449311 41 H 13.014439 5.802450 6.568495 6.208121 5.489453 42 H 12.167011 4.674379 3.657835 2.545817 6.692498 43 H 6.610298 5.158096 4.583066 5.177551 5.960917 44 H 11.667918 6.869319 4.780850 5.186829 7.116769 45 H 4.580516 6.830764 5.825636 6.881410 6.736913 46 H 4.595247 5.571605 4.830221 6.193994 3.668985 47 H 2.673511 8.947458 7.715676 9.021470 8.206329 48 H 2.673172 8.046951 7.012613 8.528643 5.965399 36 37 38 39 40 36 H 0.000000 37 H 1.771367 0.000000 38 H 3.962697 4.801919 0.000000 39 H 3.104051 4.639308 2.387842 0.000000 40 H 4.960617 6.192819 5.999616 4.952949 0.000000 41 H 4.473583 6.240620 4.724721 2.500615 4.299699 42 H 6.162442 6.978720 4.552235 5.275006 4.176959 43 H 6.856762 5.698217 6.559208 8.254797 9.361388 44 H 7.136248 8.290827 3.751830 4.565341 6.644468 45 H 8.031276 6.813793 7.362300 9.211033 11.165044 46 H 5.407533 4.681627 4.687035 6.078961 9.574613 47 H 9.740706 8.542615 8.813385 10.690483 13.293784 48 H 7.737360 6.977698 6.755250 8.162094 12.009000 41 42 43 44 45 41 H 0.000000 42 H 6.041810 0.000000 43 H 10.422168 7.509716 0.000000 44 H 5.473188 4.164449 9.284280 0.000000 45 H 11.576993 9.168675 2.217581 10.168240 0.000000 46 H 8.515228 8.369071 4.798169 8.110061 4.296965 47 H 13.152814 11.223615 4.672999 11.555504 2.455546 48 H 10.572336 10.600117 6.336219 9.806726 4.958827 46 47 48 46 H 0.000000 47 H 4.958202 0.000000 48 H 2.480398 4.304464 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935884 0.0606476 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4876632719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= -0.000000 0.000001 -0.000006 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2771. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2272 2048. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 0.000000404 -0.000004362 -0.000000642 2 9 -0.000000148 -0.000002802 -0.000002790 3 9 -0.000000634 0.000002149 -0.000003944 4 8 0.000001068 0.000001205 0.000000148 5 7 -0.000002049 -0.000001273 0.000003295 6 7 0.000000158 -0.000000762 -0.000001101 7 7 -0.000000921 0.000001545 0.000006330 8 7 -0.000000508 -0.000000473 0.000006607 9 7 0.000000661 0.000003288 0.000003373 10 6 -0.000002322 0.000000630 -0.000000550 11 6 0.000001080 -0.000001200 -0.000001801 12 6 0.000001336 -0.000003048 0.000000108 13 6 0.000001886 0.000000477 -0.000000271 14 6 0.000000160 0.000003398 -0.000003594 15 6 -0.000000949 -0.000001284 -0.000003979 16 6 0.000001286 -0.000000521 -0.000002465 17 6 0.000000765 0.000002859 -0.000000622 18 6 0.000001215 -0.000001359 -0.000000739 19 6 -0.000001807 -0.000000691 -0.000004268 20 6 0.000001087 0.000003655 -0.000002014 21 6 0.000000364 -0.000002565 0.000002347 22 6 -0.000002005 -0.000004180 -0.000001545 23 6 0.000001552 0.000001593 -0.000000467 24 6 -0.000001087 -0.000000770 -0.000000524 25 6 0.000000670 -0.000001919 0.000003749 26 6 -0.000000844 -0.000002043 0.000000594 27 6 -0.000000125 0.000001496 0.000002963 28 6 0.000000520 -0.000000678 0.000000182 29 6 0.000001023 0.000002955 0.000000768 30 6 0.000000038 0.000001132 0.000003083 31 6 0.000000550 0.000002822 0.000002735 32 1 -0.000000179 -0.000002288 -0.000003963 33 1 -0.000000397 -0.000001994 0.000002748 34 1 -0.000001441 -0.000004180 0.000000340 35 1 0.000000299 0.000002631 -0.000003339 36 1 0.000000142 0.000002157 -0.000004723 37 1 0.000000609 0.000000849 -0.000005872 38 1 -0.000000154 0.000002443 0.000002178 39 1 0.000000305 0.000004093 -0.000000654 40 1 0.000000153 -0.000001755 -0.000003674 41 1 0.000000727 0.000005258 -0.000001277 42 1 -0.000000944 -0.000003905 0.000002624 43 1 -0.000001214 -0.000005507 -0.000000684 44 1 -0.000000149 0.000001491 0.000007075 45 1 -0.000000519 -0.000003871 0.000000422 46 1 0.000000107 0.000002706 -0.000000063 47 1 -0.000000532 -0.000002046 0.000001800 48 1 0.000000760 0.000004642 0.000002093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007075 RMS 0.000002366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002543 RMS 0.000000472 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= -8.11D-10 DEPred=-7.76D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.45D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00101 0.00236 0.00341 0.00455 0.00509 Eigenvalues --- 0.00853 0.01003 0.01302 0.01452 0.01519 Eigenvalues --- 0.01655 0.01802 0.01867 0.02030 0.02042 Eigenvalues --- 0.02111 0.02119 0.02128 0.02154 0.02171 Eigenvalues --- 0.02172 0.02193 0.02207 0.02212 0.02230 Eigenvalues --- 0.02240 0.02258 0.02263 0.02272 0.02327 Eigenvalues --- 0.02376 0.02458 0.02532 0.02863 0.03172 Eigenvalues --- 0.03903 0.04877 0.05017 0.05365 0.05568 Eigenvalues --- 0.05633 0.05673 0.05943 0.06200 0.06813 Eigenvalues --- 0.07617 0.07935 0.08263 0.09287 0.12615 Eigenvalues --- 0.14965 0.15849 0.15937 0.15996 0.16000 Eigenvalues --- 0.16002 0.16003 0.16008 0.16009 0.16014 Eigenvalues --- 0.16024 0.16056 0.16142 0.16301 0.17216 Eigenvalues --- 0.17589 0.19297 0.19639 0.21433 0.22005 Eigenvalues --- 0.22689 0.22865 0.23135 0.23429 0.23797 Eigenvalues --- 0.24205 0.24358 0.24726 0.24968 0.25013 Eigenvalues --- 0.25023 0.25244 0.25666 0.25988 0.27290 Eigenvalues --- 0.28364 0.28380 0.29468 0.30086 0.31043 Eigenvalues --- 0.32426 0.33191 0.33800 0.34200 0.34387 Eigenvalues --- 0.34484 0.34544 0.34638 0.34907 0.35293 Eigenvalues --- 0.35371 0.35387 0.35468 0.35552 0.35651 Eigenvalues --- 0.35721 0.35908 0.35942 0.36153 0.36439 Eigenvalues --- 0.36969 0.41427 0.41831 0.42064 0.42232 Eigenvalues --- 0.43181 0.43506 0.45079 0.45146 0.46225 Eigenvalues --- 0.46577 0.46760 0.47041 0.47297 0.47779 Eigenvalues --- 0.48161 0.48365 0.48762 0.50954 0.52117 Eigenvalues --- 0.52405 0.53146 0.54724 0.55687 0.60072 Eigenvalues --- 0.62024 0.64431 1.22348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.94001098D-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= 1.00886568D-03 Quartic linear search produced a step of 0.07852. Iteration 1 RMS(Cart)= 0.00003291 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 3.31932 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 -0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 -0.00000 0.00000 0.00000 2.53887 R5 2.66722 0.00000 -0.00000 0.00000 0.00000 2.66722 R6 1.84052 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 -0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 -0.00000 0.00000 0.00000 2.73729 R9 2.54375 -0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 -0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 -0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 -0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94499 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 -0.00000 0.00000 0.00000 2.92151 R18 2.89039 -0.00000 -0.00000 -0.00001 -0.00001 2.89038 R19 2.88152 -0.00000 -0.00000 -0.00000 -0.00000 2.88152 R20 2.83693 -0.00000 0.00000 -0.00000 -0.00000 2.83693 R21 2.07128 -0.00000 -0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 -0.00000 0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R25 2.63916 -0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06394 0.00000 -0.00000 0.00000 0.00000 2.06394 R29 2.61721 0.00000 -0.00000 0.00000 0.00000 2.61721 R30 2.62866 -0.00000 -0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 -0.00000 0.00000 0.00000 2.60153 R33 2.76653 -0.00000 -0.00000 -0.00000 -0.00000 2.76653 R34 2.62192 -0.00000 0.00000 -0.00000 -0.00000 2.62192 R35 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R36 2.62041 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 -0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 -0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 -0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R45 2.61663 0.00000 -0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 -0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 -0.00000 -0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 0.00000 -0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 -0.00000 -0.00000 -0.00000 1.55734 A2 1.86504 -0.00000 -0.00000 -0.00000 -0.00000 1.86504 A3 2.09080 -0.00000 -0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26786 0.00000 0.00000 0.00001 0.00001 2.26787 A6 1.95152 0.00000 -0.00000 0.00000 -0.00000 1.95152 A7 1.77981 0.00000 -0.00000 0.00000 0.00000 1.77982 A8 1.78506 -0.00000 -0.00000 -0.00000 -0.00000 1.78506 A9 1.86444 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89862 0.00000 -0.00000 0.00000 0.00000 1.89863 A11 1.93339 0.00000 -0.00000 0.00000 0.00000 1.93340 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91448 0.00000 -0.00000 -0.00000 -0.00000 1.91448 A14 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93760 -0.00000 0.00000 -0.00000 -0.00000 1.93760 A16 1.95743 -0.00000 0.00000 -0.00000 0.00000 1.95743 A17 1.84965 0.00000 -0.00000 0.00000 0.00000 1.84965 A18 1.92941 0.00000 -0.00000 0.00000 0.00000 1.92941 A19 1.90779 -0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87881 -0.00000 0.00000 0.00000 0.00000 1.87881 A21 1.93287 0.00000 -0.00000 0.00001 0.00001 1.93288 A22 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87598 -0.00000 -0.00000 -0.00000 -0.00000 1.87598 A24 1.89677 0.00000 -0.00000 0.00000 0.00000 1.89677 A25 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 -0.00000 -0.00000 -0.00000 -0.00000 2.14108 A28 2.11251 0.00000 0.00000 0.00000 0.00000 2.11252 A29 2.02955 0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 0.00000 1.93257 A32 1.92747 0.00000 -0.00000 0.00000 -0.00000 1.92747 A33 1.89519 -0.00000 -0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 -0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 0.00000 -0.00000 0.00000 0.00000 2.18488 A39 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0.00000 0.00000 1.92816 A58 2.10453 -0.00000 -0.00000 -0.00000 -0.00000 2.10452 A59 2.25044 0.00000 0.00000 0.00000 0.00000 2.25044 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08443 -0.00000 -0.00000 -0.00000 -0.00000 2.08443 A62 2.13043 0.00000 -0.00000 0.00000 0.00000 2.13043 A63 2.12186 0.00000 -0.00000 0.00000 0.00000 2.12186 A64 2.09143 -0.00000 -0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A66 2.01609 -0.00000 0.00000 -0.00000 0.00000 2.01609 A67 2.11531 0.00000 -0.00000 0.00000 0.00000 2.11531 A68 2.15176 -0.00000 -0.00000 -0.00000 -0.00000 2.15176 A69 2.11163 0.00000 -0.00000 0.00000 0.00000 2.11163 A70 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09723 A71 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A74 2.09971 -0.00000 -0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 0.00000 -0.00000 -0.00000 -0.00000 2.09288 A76 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.015114D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756760 -1.463454 2.590205 2 9 0 -3.559210 -1.032210 1.725605 3 9 0 -6.951420 -0.992119 -1.509195 4 8 0 -0.808948 0.389949 -1.203189 5 7 0 -2.248112 1.997373 0.860047 6 7 0 1.598785 -1.026109 0.197808 7 7 0 -2.025893 2.787794 -0.225326 8 7 0 -3.928401 3.412568 0.843141 9 7 0 8.788589 0.601464 -1.730208 10 6 0 -1.522577 -0.148641 -0.111038 11 6 0 -0.843437 -1.504884 0.246824 12 6 0 -1.420145 0.829664 1.081661 13 6 0 -2.986396 -0.387960 -0.484406 14 6 0 -0.758685 -2.413216 -0.975005 15 6 0 0.514957 -1.314175 0.856831 16 6 0 -3.938968 -0.816859 0.440021 17 6 0 -3.441811 -0.172468 -1.786947 18 6 0 2.686980 -0.898011 1.032972 19 6 0 -5.272555 -1.026773 0.130789 20 6 0 -4.769535 -0.370984 -2.151216 21 6 0 -3.388833 2.375590 1.466411 22 6 0 2.413382 -1.098420 2.367214 23 6 0 -5.663640 -0.796025 -1.180260 24 6 0 3.994979 -0.576523 0.459350 25 6 0 -3.062696 3.616434 -0.179681 26 6 0 5.137452 -0.439775 1.264479 27 6 0 4.124763 -0.398386 -0.927089 28 6 0 6.368029 -0.137396 0.709323 29 6 0 5.351180 -0.095896 -1.494270 30 6 0 6.486119 0.037233 -0.679451 31 6 0 7.750303 0.347298 -1.256283 32 1 0 -1.484389 -1.973063 1.002711 33 1 0 -0.378896 1.148487 1.184762 34 1 0 -1.742933 0.371868 2.017623 35 1 0 -0.114821 -1.967123 -1.734290 36 1 0 -1.749495 -2.572407 -1.408182 37 1 0 -0.344408 -3.385474 -0.699387 38 1 0 -1.062407 1.327885 -1.271300 39 1 0 -2.720155 0.155174 -2.527650 40 1 0 -5.976208 -1.355106 0.885395 41 1 0 -5.111608 -0.201549 -3.165429 42 1 0 -3.769886 1.876598 2.346941 43 1 0 3.086798 -1.061658 3.211680 44 1 0 -3.185734 4.400328 -0.913760 45 1 0 5.065962 -0.571414 2.339741 46 1 0 3.243774 -0.501566 -1.551101 47 1 0 7.243996 -0.034523 1.340932 48 1 0 5.440990 0.039279 -2.567025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422792 0.000000 3 F 8.743184 4.687498 0.000000 4 O 4.502930 4.261961 6.303469 0.000000 5 N 4.898981 3.412702 6.055698 2.985288 0.000000 6 N 2.573682 5.379509 8.719003 3.124930 4.937471 7 N 5.808913 4.555175 6.340101 2.861263 1.360949 8 N 6.984164 4.546547 5.837242 4.801529 2.196915 9 N 9.350943 12.925930 15.822018 9.614323 11.422205 10 C 3.771050 2.881289 5.669095 1.411432 2.464707 11 C 2.837918 3.128200 6.376048 2.386235 3.822951 12 C 3.503284 2.908064 6.373887 2.405712 1.448512 13 C 4.961969 2.372198 4.139639 2.421379 2.835917 14 C 3.988652 4.128367 6.376115 2.812886 5.003908 15 C 1.756513 4.175297 7.838915 2.983361 4.312877 16 C 5.204924 1.357689 3.592357 3.735445 3.309881 17 C 6.201137 3.618144 3.614738 2.754824 3.624873 18 C 2.543708 6.285908 9.968462 4.345201 5.724359 19 C 6.526259 2.340731 2.347197 4.869332 4.338725 20 C 7.363049 4.114833 2.357672 4.142949 4.586327 21 C 5.760825 3.421887 5.734782 4.210147 1.346094 22 C 1.710956 6.007320 10.135944 5.034523 5.795257 23 C 7.475520 3.595617 1.343514 4.997509 4.861250 24 C 3.976588 7.673123 11.129759 5.174536 6.764738 25 C 6.932948 5.048419 6.174832 4.066591 2.089484 26 C 4.689983 8.729006 12.415280 6.491340 7.787799 27 C 4.984894 8.153647 11.107349 5.003919 7.038966 28 C 6.064857 10.019161 13.529970 7.446126 8.877941 29 C 6.297766 9.520469 12.335210 6.186110 8.226410 30 C 6.765225 10.384442 13.502425 7.322343 9.082895 31 C 8.184372 11.777087 14.764778 8.559522 10.352290 32 H 2.793311 2.390118 6.095929 3.302429 4.045737 33 H 3.176038 3.893885 7.418737 2.542170 2.078464 34 H 3.153524 2.314211 6.436400 3.353548 2.058508 35 H 4.440112 4.970790 6.909442 2.513895 5.196032 36 H 4.847493 3.932925 5.437604 3.114836 5.126048 37 H 3.965873 4.664053 7.073651 3.837113 5.918696 38 H 5.100212 4.559113 6.333994 0.973964 2.529179 39 H 6.395415 4.494895 4.500793 2.337099 3.884973 40 H 6.946292 2.579166 2.610912 5.840204 5.013827 41 H 8.316096 5.198283 2.598657 4.765830 5.407339 42 H 5.630776 2.981879 5.763808 4.855996 2.131017 43 H 2.444739 6.810191 11.093120 6.064245 6.584004 44 H 7.887012 6.051297 6.604046 4.670762 3.130451 45 H 4.407686 8.659277 12.625719 6.927564 7.892011 46 H 4.925534 7.569609 10.207075 4.164180 6.497626 47 H 6.759198 10.855994 14.510342 8.455922 9.719051 48 H 7.127219 10.028876 12.480169 6.406617 8.642988 6 7 8 9 10 6 N 0.000000 7 N 5.278559 0.000000 8 N 7.118152 2.269692 0.000000 9 N 7.619680 11.135427 13.275778 0.000000 10 C 3.257029 2.981449 4.402346 10.464441 0.000000 11 C 2.489192 4.477522 5.835574 10.055908 1.558426 12 C 3.652263 2.430930 3.608273 10.591362 1.545996 13 C 4.679374 3.327927 4.134460 11.881973 1.529524 14 C 2.976108 5.405398 6.876955 10.040372 2.541312 15 C 1.300760 4.945010 6.487350 8.877806 2.539052 16 C 5.546996 4.134739 4.248607 12.988928 2.566930 17 C 5.484119 3.634093 4.472875 12.254994 2.548077 18 C 1.377707 6.113889 7.898126 6.863907 4.426137 19 C 6.871667 5.021808 4.692754 14.276913 3.859007 20 C 6.819282 4.605920 4.897851 13.599472 3.841159 21 C 6.169055 2.211220 1.324735 12.714382 3.513260 22 C 2.318430 6.444461 7.930322 7.766707 4.747165 23 C 7.395595 5.195080 4.981712 14.530050 4.325592 24 C 2.451995 6.930967 8.879194 5.400048 5.563439 25 C 6.589774 1.328040 1.355423 12.326685 4.068473 26 C 3.742157 7.996888 9.859399 4.835610 6.806820 27 C 2.835488 6.962383 9.083531 4.836939 5.711459 28 C 4.878232 8.938021 10.892044 3.515159 7.933144 29 C 4.220059 8.021664 10.192322 3.515360 7.011751 30 C 5.078022 8.956905 11.053207 2.593033 8.030993 31 C 6.468524 10.128815 12.255431 1.169292 9.356487 32 H 3.324237 4.946419 5.916390 10.937601 2.137852 33 H 3.100672 2.718137 4.223949 9.635304 2.160935 34 H 4.053781 3.308714 3.924479 11.180872 2.202427 35 H 2.748628 5.342134 7.080086 9.266519 2.814889 36 H 4.022589 5.496116 6.755443 11.010376 2.758390 37 H 3.185524 6.415712 7.838225 10.018479 3.494470 38 H 3.844673 2.038062 4.126824 9.888398 1.933415 39 H 5.241831 3.565583 4.840734 11.544968 2.714132 40 H 7.613248 5.831151 5.189029 15.121799 4.720516 41 H 7.551201 5.205959 5.525436 13.997148 4.713093 42 H 6.470479 3.238572 2.155399 13.265158 3.897903 43 H 3.361380 7.264358 8.651109 7.726491 5.755032 44 H 7.319387 2.102246 2.148005 12.588978 4.909539 45 H 4.100725 8.255801 9.950401 5.638979 7.042294 46 H 2.457604 6.351925 8.514278 5.656300 4.991637 47 H 5.844517 9.815776 11.702678 3.496019 8.886733 48 H 4.851999 8.294108 10.525863 3.496103 7.386369 11 12 13 14 15 11 C 0.000000 12 C 2.545517 0.000000 13 C 2.524776 2.527512 0.000000 14 C 1.524834 3.896623 3.050418 0.000000 15 C 1.501237 2.896759 3.862158 2.487102 0.000000 16 C 3.176951 3.076883 1.394960 3.829472 4.500945 17 C 3.558526 3.649701 1.396586 3.588784 4.893779 18 C 3.667447 4.455974 5.894895 4.266196 2.218536 19 C 4.456360 4.380820 2.452156 4.849745 5.839952 20 C 4.738204 4.807439 2.440928 4.652000 6.153358 21 C 4.798386 2.532519 3.406589 5.984217 5.406064 22 C 3.907445 4.479517 6.147690 4.791776 2.435533 23 C 5.076752 5.076062 2.796134 5.168754 6.526352 24 C 4.931256 5.629227 7.047399 5.294161 3.579480 25 C 5.597760 3.472039 4.016697 6.503667 6.179391 26 C 6.159636 6.681839 8.310126 6.608645 4.722099 27 C 5.223545 6.024051 7.124933 5.282982 4.129375 28 C 7.354534 7.856812 9.433612 7.668531 5.972020 29 C 6.587104 7.303624 8.403589 6.555155 5.513705 30 C 7.547085 8.138702 9.484059 7.653707 6.311992 31 C 8.918648 9.476064 10.789491 8.949996 7.718548 32 H 1.096073 2.804574 2.641987 2.152148 2.110165 33 H 2.852350 1.093836 3.456276 4.182649 2.640306 34 H 2.732584 1.090777 2.895460 4.204909 3.047662 35 H 2.160871 4.177975 3.507409 1.090905 2.745336 36 H 2.167854 4.228697 2.674901 1.093018 3.441101 37 H 2.163554 4.700716 4.001426 1.092189 2.729579 38 H 3.221371 2.431589 2.695378 3.765086 3.741324 39 H 3.738392 3.895137 2.130899 3.585345 4.907102 40 H 5.174510 5.056625 3.427930 5.639436 6.491357 41 H 5.617778 5.720845 3.426245 5.351389 7.005336 42 H 4.940547 2.866755 3.709258 6.205252 5.546290 43 H 4.943032 5.331661 7.141331 5.843183 3.496205 44 H 6.457928 4.455183 4.811630 7.233166 7.034604 45 H 6.338191 6.753915 8.535218 6.950273 4.843797 46 H 4.576513 5.518673 6.321848 4.472803 3.728929 47 H 8.292502 8.710991 10.397966 8.663985 6.866719 48 H 7.056643 7.811069 8.691414 6.854577 6.149832 16 17 18 19 20 16 C 0.000000 17 C 2.371032 0.000000 18 C 6.652922 6.785311 0.000000 19 C 1.384970 2.785529 8.011537 0.000000 20 C 2.757382 1.391025 8.125050 2.427063 0.000000 21 C 3.398213 4.132764 6.915189 4.111979 4.747339 22 C 6.644223 7.238627 1.376670 8.005021 8.517022 23 C 2.366482 2.386088 8.639540 1.387458 1.386664 24 C 7.937610 7.779136 1.463986 9.284281 9.147350 25 C 4.561356 4.133136 7.410096 5.151625 4.764426 26 C 9.121586 9.109688 2.503675 10.487997 10.479509 27 C 8.189498 7.618625 2.481669 9.477529 8.978184 28 C 10.332879 10.122527 3.772718 11.688836 11.501417 29 C 9.516729 8.798194 3.758763 10.787544 10.145745 30 C 10.519749 9.991712 4.270893 11.834484 11.358806 31 C 11.868942 11.216737 5.694622 13.168405 12.572319 32 H 2.770991 3.854327 4.307780 4.000740 4.827639 33 H 4.134167 4.467373 3.689281 5.458068 5.719724 34 H 2.953722 4.202052 4.712352 4.239643 5.204937 35 H 4.546960 3.780533 4.080543 5.564621 4.938406 36 H 3.360297 2.960930 5.333399 4.143594 3.810381 37 H 4.562554 4.593485 4.286940 5.526237 5.547676 38 H 3.975317 2.859810 4.931753 5.023506 4.171715 39 H 3.352227 1.084794 6.559294 3.870277 2.149071 40 H 2.153698 3.868232 8.676494 1.082756 3.412560 41 H 3.840958 2.165474 8.884233 3.401757 1.083674 42 H 3.304487 4.625508 7.149552 3.949545 5.126825 43 H 7.556680 8.270409 2.221127 8.909091 9.537277 44 H 5.442345 4.662455 8.145608 5.907565 5.177368 45 H 9.206408 9.464191 2.733837 10.581671 10.814152 46 H 7.460279 6.697834 2.672942 8.696692 8.036810 47 H 11.246438 11.135040 4.648316 12.614002 12.515320 48 H 9.887311 8.919502 4.628505 11.099312 10.227221 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715798 8.826907 0.000000 24 C 8.015599 2.532542 9.799256 0.000000 25 C 2.087026 7.661850 5.218799 8.234078 0.000000 26 C 8.981347 3.011710 11.080038 1.404342 9.261796 27 C 8.359300 3.777738 9.799747 1.403849 8.266618 28 C 10.103694 4.394474 12.196941 2.426249 10.189217 29 C 9.553099 4.954470 11.041515 2.426297 9.289933 30 C 10.372430 5.211436 12.188591 2.807017 10.209815 31 C 11.645058 6.610791 13.462795 4.230757 11.347567 32 H 4.769980 4.221313 4.859724 5.680584 5.927190 33 H 3.262641 3.774069 6.107615 4.757380 3.892975 34 H 2.650986 4.422545 5.192531 6.020904 4.134868 35 H 6.310531 4.895793 5.698054 4.861716 6.502530 36 H 5.952594 5.809973 4.304417 6.361620 6.444802 37 H 6.866517 4.715937 5.935546 5.297467 7.529004 38 H 3.742325 5.586309 5.068592 5.674423 3.229589 39 H 4.618431 7.203082 3.374069 7.385836 4.196501 40 H 4.577137 8.523315 2.162684 10.010609 5.859962 41 H 5.573467 9.382962 2.144536 9.808647 5.262103 42 H 1.081447 6.861773 4.813560 8.359062 3.148169 43 H 7.536208 1.080724 9.794379 2.938617 8.438137 44 H 3.131458 8.505946 5.763083 8.844044 1.080971 45 H 8.996171 2.704565 11.294477 2.164001 9.484759 46 H 7.834212 4.049565 8.919992 2.147520 7.655736 47 H 10.903276 5.051729 13.173585 3.409847 11.039459 48 H 9.984625 5.899787 11.222017 3.410148 9.529330 26 27 28 29 30 26 C 0.000000 27 C 2.414585 0.000000 28 C 1.383456 2.788943 0.000000 29 C 2.788302 1.384664 2.427247 0.000000 30 C 2.413566 2.413936 1.404683 1.403473 0.000000 31 C 3.714931 3.716040 2.451371 2.451295 1.423741 32 H 6.802078 6.137289 8.069462 7.515562 8.390467 33 H 5.740996 5.209191 6.884805 6.446664 7.199903 34 H 6.968908 6.610179 8.231567 7.929605 8.666226 35 H 6.237931 4.592013 7.165647 5.782410 6.978720 36 H 7.689036 6.282096 8.735405 7.520645 8.669867 37 H 6.525696 5.380338 7.588892 6.625171 7.640119 38 H 6.927702 5.477703 7.828237 6.573506 7.680906 39 H 8.745067 7.051321 9.651874 8.141091 9.390699 40 H 11.157732 10.306796 12.405403 11.642944 12.637126 41 H 11.167993 9.505759 12.116100 10.595936 11.863573 42 H 9.267037 8.844224 10.464955 10.091555 10.850251 43 H 2.895430 4.318184 4.228774 5.310941 5.282409 44 H 9.871512 8.744781 10.700454 9.666019 10.613022 45 H 1.085647 3.404111 2.131200 3.873901 3.391581 46 H 3.393718 1.084518 3.873385 2.146849 3.400423 47 H 2.146532 3.873748 1.084818 3.409528 2.159045 48 H 3.873248 2.147882 3.409557 1.084962 2.157599 31 32 33 34 35 31 C 0.000000 32 H 9.786044 0.000000 33 H 8.525520 3.316523 0.000000 34 H 10.041942 2.568188 1.776905 0.000000 35 H 8.212503 3.060544 4.277572 4.711527 0.000000 36 H 9.939513 2.498379 4.737821 4.517182 1.773380 37 H 8.931297 2.488292 4.909990 4.843101 1.770722 38 H 8.867111 4.030565 2.555701 3.492005 3.459677 39 H 10.549113 4.303482 4.500018 4.654184 3.452728 40 H 13.996503 4.535645 6.139015 4.710096 6.449278 41 H 13.014408 5.802445 6.568509 6.208124 5.489379 42 H 12.167035 4.674435 3.657816 2.545820 6.692543 43 H 6.610305 5.158096 4.583031 5.177554 5.960944 44 H 11.667960 6.869319 4.780858 5.186827 7.116756 45 H 4.580514 6.830766 5.825678 6.881467 6.736932 46 H 4.595247 5.571605 4.830255 6.194023 3.669002 47 H 2.673511 8.947459 7.715723 9.021527 8.206346 48 H 2.673172 8.046950 7.012655 8.528679 5.965411 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962714 4.801913 0.000000 39 H 3.104044 4.639279 2.387843 0.000000 40 H 4.960587 6.192826 5.999601 4.952950 0.000000 41 H 4.473554 6.240588 4.724713 2.500612 4.299698 42 H 6.162513 6.978782 4.552273 5.275118 4.177066 43 H 6.856765 5.698223 6.559187 8.254774 9.361399 44 H 7.136264 8.290826 3.751833 4.565385 6.644451 45 H 8.031274 6.813761 7.362328 9.211029 11.165072 46 H 5.407545 4.681602 4.687044 6.078931 9.574608 47 H 9.740706 8.542578 8.813412 10.690473 13.293805 48 H 7.737370 6.977667 6.755264 8.162063 12.008994 41 42 43 44 45 41 H 0.000000 42 H 6.041947 0.000000 43 H 10.422148 7.509676 0.000000 44 H 5.473232 4.164447 9.284245 0.000000 45 H 11.576987 9.168698 2.217590 10.168283 0.000000 46 H 8.515190 8.369099 4.798170 8.110077 4.296964 47 H 13.152799 11.223636 4.673007 11.555552 2.455545 48 H 10.572294 10.600143 6.336223 9.806753 4.958826 46 47 48 46 H 0.000000 47 H 4.958201 0.000000 48 H 2.480398 4.304463 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935859 0.0606474 0.0594587 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4854199063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= 0.000001 0.000002 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2632 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 1628 1464. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 4 cycles NFock= 4 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 -0.000000783 -0.000003331 -0.000001344 2 9 -0.000000445 -0.000003191 -0.000002714 3 9 -0.000000146 0.000002219 -0.000003578 4 8 0.000000579 0.000002217 0.000000468 5 7 -0.000001522 -0.000001043 0.000003768 6 7 -0.000000741 -0.000000257 -0.000000154 7 7 -0.000001321 -0.000000428 0.000003834 8 7 -0.000000579 -0.000002199 0.000005320 9 7 -0.000000173 0.000003518 0.000003817 10 6 -0.000000642 0.000000637 -0.000000070 11 6 0.000001138 -0.000000796 -0.000002228 12 6 0.000000855 -0.000002034 0.000000431 13 6 0.000000312 0.000000674 -0.000001117 14 6 0.000000243 0.000002244 -0.000004247 15 6 0.000000221 -0.000001960 -0.000003712 16 6 0.000000599 -0.000000763 -0.000001871 17 6 0.000000639 0.000002906 -0.000000597 18 6 0.000000244 -0.000001015 -0.000000750 19 6 -0.000000909 -0.000000448 -0.000003839 20 6 0.000000484 0.000003353 -0.000001790 21 6 0.000000704 -0.000002786 0.000003165 22 6 -0.000000878 -0.000004990 -0.000001329 23 6 0.000001145 0.000001775 -0.000001805 24 6 -0.000000329 -0.000000664 -0.000000047 25 6 0.000001362 0.000000602 0.000005509 26 6 -0.000000441 -0.000001932 0.000000229 27 6 0.000000099 0.000001554 0.000001322 28 6 -0.000000727 -0.000000959 0.000000904 29 6 0.000000697 0.000002815 0.000001893 30 6 0.000000063 0.000001626 0.000002296 31 6 0.000001442 0.000002185 0.000002158 32 1 -0.000000435 -0.000002270 -0.000003476 33 1 -0.000000407 -0.000001983 0.000002550 34 1 -0.000000988 -0.000004064 0.000000297 35 1 0.000000328 0.000002845 -0.000003102 36 1 0.000000243 0.000002230 -0.000004730 37 1 0.000000446 0.000001034 -0.000005851 38 1 0.000000108 0.000002092 0.000002346 39 1 0.000000637 0.000004138 -0.000000337 40 1 0.000000057 -0.000001825 -0.000003591 41 1 0.000000768 0.000005241 -0.000001334 42 1 -0.000001128 -0.000004485 0.000002502 43 1 -0.000000694 -0.000005593 -0.000000776 44 1 -0.000000148 0.000001600 0.000006948 45 1 -0.000000633 -0.000003926 0.000000802 46 1 0.000000204 0.000002780 0.000000111 47 1 -0.000000269 -0.000002011 0.000001994 48 1 0.000000723 0.000004670 0.000001727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006948 RMS 0.000002279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001066 RMS 0.000000259 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= -2.16D-10 DEPred=-2.02D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.96D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 ITU= 0 Eigenvalues --- 0.00106 0.00235 0.00252 0.00466 0.00515 Eigenvalues --- 0.00747 0.00986 0.01307 0.01466 0.01513 Eigenvalues --- 0.01647 0.01802 0.01882 0.02030 0.02042 Eigenvalues --- 0.02115 0.02123 0.02134 0.02152 0.02171 Eigenvalues --- 0.02172 0.02192 0.02207 0.02212 0.02232 Eigenvalues --- 0.02240 0.02258 0.02265 0.02272 0.02334 Eigenvalues --- 0.02455 0.02465 0.02761 0.03198 0.03855 Eigenvalues --- 0.03897 0.04842 0.05036 0.05395 0.05629 Eigenvalues --- 0.05660 0.05683 0.05969 0.06271 0.06930 Eigenvalues --- 0.07681 0.07934 0.08252 0.09292 0.12485 Eigenvalues --- 0.14897 0.15795 0.15931 0.15996 0.16000 Eigenvalues --- 0.16002 0.16004 0.16009 0.16012 0.16019 Eigenvalues --- 0.16036 0.16065 0.16106 0.16290 0.17275 Eigenvalues --- 0.17475 0.19235 0.19502 0.21244 0.22023 Eigenvalues --- 0.22637 0.22955 0.23224 0.23413 0.23811 Eigenvalues --- 0.24210 0.24234 0.24724 0.24971 0.25017 Eigenvalues --- 0.25038 0.25195 0.25655 0.25987 0.27333 Eigenvalues --- 0.28299 0.28529 0.29571 0.30165 0.31503 Eigenvalues --- 0.32271 0.33281 0.33881 0.34160 0.34403 Eigenvalues --- 0.34480 0.34530 0.34603 0.34872 0.35317 Eigenvalues --- 0.35373 0.35423 0.35469 0.35555 0.35644 Eigenvalues --- 0.35695 0.35839 0.35921 0.36197 0.36578 Eigenvalues --- 0.36631 0.41440 0.41955 0.42047 0.42238 Eigenvalues --- 0.43366 0.43524 0.45046 0.45246 0.46053 Eigenvalues --- 0.46707 0.46828 0.47040 0.47373 0.47677 Eigenvalues --- 0.48043 0.48584 0.48878 0.50472 0.51150 Eigenvalues --- 0.52198 0.53169 0.54584 0.55490 0.59923 Eigenvalues --- 0.62034 0.65371 1.22636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.38444969D-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= 1.06363803D-03 Quartic linear search produced a step of 0.06741. Iteration 1 RMS(Cart)= 0.00004724 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 -0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 -0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 -0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 -0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 -0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89038 -0.00000 -0.00000 -0.00000 -0.00001 2.89038 R19 2.88152 -0.00000 -0.00000 -0.00000 -0.00000 2.88152 R20 2.83693 -0.00000 -0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 -0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 -0.00000 0.00000 0.00000 2.06127 R24 2.63609 -0.00000 -0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61721 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 0.00000 -0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 -0.00000 -0.00000 -0.00000 -0.00000 2.76653 R34 2.62192 -0.00000 -0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 -0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 -0.00000 0.00000 0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 -0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 -0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 -0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 -0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 0.00000 -0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 -0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 -0.00000 -0.00000 -0.00000 1.55734 A2 1.86504 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1.87882 A21 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A22 1.90030 0.00000 -0.00000 0.00000 0.00000 1.90030 A23 1.87598 0.00000 -0.00000 -0.00000 -0.00000 1.87598 A24 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A25 1.95712 -0.00000 -0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 -0.00000 -0.00000 0.00000 0.00000 2.14108 A28 2.11252 0.00000 0.00000 0.00000 0.00000 2.11252 A29 2.02955 0.00000 -0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92509 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 0.00000 -0.00000 0.00000 0.00000 1.92747 A33 1.89519 -0.00000 -0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 -0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 -0.00000 -0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 -0.00000 -0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 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0.00001 0.00001 -0.84311 D46 -2.92976 -0.00000 -0.00000 0.00000 0.00000 -2.92976 D47 1.25237 -0.00000 -0.00000 0.00000 0.00000 1.25237 D48 -3.05223 0.00000 0.00000 0.00002 0.00002 -3.05221 D49 0.07955 0.00000 0.00000 0.00002 0.00002 0.07957 D50 1.17702 0.00000 0.00000 0.00002 0.00002 1.17704 D51 -1.97439 0.00000 0.00000 0.00002 0.00003 -1.97436 D52 -0.94644 0.00000 0.00000 0.00002 0.00002 -0.94642 D53 2.18533 0.00000 0.00000 0.00002 0.00002 2.18536 D54 1.11814 -0.00000 -0.00000 -0.00002 -0.00002 1.11812 D55 -0.98012 -0.00000 -0.00000 -0.00002 -0.00002 -0.98014 D56 -3.07395 -0.00000 -0.00000 -0.00002 -0.00002 -3.07397 D57 -1.06573 0.00000 -0.00000 -0.00002 -0.00002 -1.06575 D58 3.11919 0.00000 -0.00000 -0.00002 -0.00002 3.11917 D59 1.02536 0.00000 -0.00000 -0.00002 -0.00002 1.02534 D60 -3.13079 -0.00000 -0.00000 -0.00002 -0.00002 -3.13081 D61 1.05413 -0.00000 -0.00000 -0.00002 -0.00002 1.05411 D62 -1.03970 -0.00000 -0.00000 -0.00002 -0.00002 -1.03972 D63 1.78199 -0.00000 -0.00000 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0.00000 0.00000 -0.00175 D100 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D101 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D102 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00110 D103 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 -0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 -0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.084308D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756772 -1.463386 2.590227 2 9 0 -3.559251 -1.032187 1.725589 3 9 0 -6.951376 -0.992148 -1.509303 4 8 0 -0.808927 0.389985 -1.203136 5 7 0 -2.248161 1.997368 0.860086 6 7 0 1.598792 -1.026103 0.197817 7 7 0 -2.025957 2.787778 -0.225298 8 7 0 -3.928441 3.412574 0.843200 9 7 0 8.788592 0.601412 -1.730264 10 6 0 -1.522577 -0.148624 -0.111008 11 6 0 -0.843431 -1.504866 0.246852 12 6 0 -1.420180 0.829668 1.081704 13 6 0 -2.986383 -0.387951 -0.484411 14 6 0 -0.758689 -2.413196 -0.974978 15 6 0 0.514965 -1.314153 0.856849 16 6 0 -3.938977 -0.816847 0.439993 17 6 0 -3.441765 -0.172476 -1.786967 18 6 0 2.686992 -0.897997 1.032974 19 6 0 -5.272555 -1.026775 0.130728 20 6 0 -4.769478 -0.371004 -2.151269 21 6 0 -3.388870 2.375595 1.466465 22 6 0 2.413397 -1.098386 2.367220 23 6 0 -5.663606 -0.796042 -1.180332 24 6 0 3.994990 -0.576527 0.459341 25 6 0 -3.062749 3.616431 -0.179636 26 6 0 5.137469 -0.439773 1.264459 27 6 0 4.124767 -0.398413 -0.927101 28 6 0 6.368044 -0.137409 0.709291 29 6 0 5.351183 -0.095938 -1.494295 30 6 0 6.486127 0.037198 -0.679486 31 6 0 7.750310 0.347247 -1.256330 32 1 0 -1.484378 -1.973047 1.002742 33 1 0 -0.378938 1.148504 1.184832 34 1 0 -1.742984 0.371856 2.017652 35 1 0 -0.114849 -1.967094 -1.734278 36 1 0 -1.749506 -2.572405 -1.408133 37 1 0 -0.344390 -3.385447 -0.699368 38 1 0 -1.062410 1.327916 -1.271250 39 1 0 -2.720093 0.155162 -2.527658 40 1 0 -5.976225 -1.355106 0.885320 41 1 0 -5.111525 -0.201582 -3.165492 42 1 0 -3.769912 1.876612 2.347005 43 1 0 3.086816 -1.061617 3.211684 44 1 0 -3.185794 4.400320 -0.913718 45 1 0 5.065986 -0.571395 2.339725 46 1 0 3.243774 -0.501598 -1.551107 47 1 0 7.244015 -0.034531 1.340893 48 1 0 5.440987 0.039220 -2.567053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422848 0.000000 3 F 8.743212 4.687498 0.000000 4 O 4.502888 4.261958 6.303468 0.000000 5 N 4.898962 3.412661 6.055695 2.985290 0.000000 6 N 2.573683 5.379548 8.718990 3.124914 4.937512 7 N 5.808886 4.555116 6.340052 2.861247 1.360948 8 N 6.984147 4.546517 5.837293 4.801552 2.196915 9 N 9.350946 12.925974 15.821974 9.614309 11.422282 10 C 3.771035 2.881287 5.669093 1.411432 2.464705 11 C 2.837918 3.128221 6.376045 2.386235 3.822951 12 C 3.503264 2.908043 6.373889 2.405711 1.448513 13 C 4.961973 2.372197 4.139641 2.421377 2.835911 14 C 3.988665 4.128365 6.376068 2.812900 5.003904 15 C 1.756514 4.175339 7.838917 2.983340 4.312893 16 C 5.204957 1.357689 3.592357 3.735443 3.309856 17 C 6.201128 3.618143 3.614738 2.754825 3.624886 18 C 2.543709 6.285959 9.968459 4.345174 5.724401 19 C 6.526297 2.340731 2.347198 4.869331 4.338705 20 C 7.363051 4.114831 2.357672 4.142949 4.586336 21 C 5.760813 3.421864 5.734836 4.210169 1.346094 22 C 1.710955 6.007379 10.135961 5.034487 5.795280 23 C 7.475541 3.595616 1.343514 4.997508 4.861246 24 C 3.976588 7.673172 11.129745 5.174514 6.764796 25 C 6.932923 5.048370 6.174823 4.066598 2.089483 26 C 4.689985 8.729063 12.415275 6.491313 7.787856 27 C 4.984893 8.153685 11.107314 5.003909 7.039035 28 C 6.064859 10.019216 13.529956 7.446102 8.878006 29 C 6.297766 9.520507 12.335168 6.186101 8.226486 30 C 6.765227 10.384488 13.502394 7.322327 9.082969 31 C 8.184374 11.777133 14.764740 8.559509 10.352369 32 H 2.793316 2.390152 6.095950 3.302432 4.045728 33 H 3.175995 3.893870 7.418739 2.542170 2.078466 34 H 3.153528 2.314187 6.436402 3.353546 2.058507 35 H 4.440135 4.970779 6.909358 2.513898 5.196028 36 H 4.847498 3.932895 5.437545 3.114879 5.126041 37 H 3.965894 4.664074 7.073623 3.837117 5.918694 38 H 5.100176 4.559094 6.333979 0.973964 2.529182 39 H 6.395392 4.494896 4.500791 2.337104 3.885003 40 H 6.946343 2.579165 2.610915 5.840202 5.013799 41 H 8.316091 5.198282 2.598655 4.765831 5.407357 42 H 5.630774 2.981886 5.763905 4.856026 2.131018 43 H 2.444736 6.810254 11.093144 6.064206 6.584025 44 H 7.886984 6.051243 6.604017 4.670765 3.130450 45 H 4.407690 8.659342 12.625729 6.927533 7.892060 46 H 4.925532 7.569638 10.207031 4.164179 6.497694 47 H 6.759200 10.856052 14.510333 8.455895 9.719114 48 H 7.127218 10.028907 12.480112 6.406616 8.643067 6 7 8 9 10 6 N 0.000000 7 N 5.278591 0.000000 8 N 7.118194 2.269692 0.000000 9 N 7.619680 11.135510 13.275853 0.000000 10 C 3.257037 2.981427 4.402365 10.464452 0.000000 11 C 2.489192 4.477508 5.835591 10.055908 1.558427 12 C 3.652306 2.430928 3.608277 10.591426 1.545995 13 C 4.679371 3.327884 4.134491 11.881963 1.529522 14 C 2.976104 5.405378 6.876968 10.040364 2.541310 15 C 1.300760 4.945014 6.487372 8.877806 2.539052 16 C 5.547011 4.134680 4.248611 12.988938 2.566927 17 C 5.484092 3.634064 4.472942 12.254948 2.548076 18 C 1.377707 6.113925 7.898164 6.863908 4.426142 19 C 6.871675 5.021749 4.692769 14.276910 3.859005 20 C 6.819254 4.605885 4.897923 13.599416 3.841156 21 C 6.169100 2.211219 1.324735 12.714456 3.513281 22 C 2.318430 6.444477 7.930341 7.766711 4.747163 23 C 7.395583 5.195031 4.981760 14.530015 4.325590 24 C 2.451994 6.931023 8.879247 5.400050 5.563447 25 C 6.589807 1.328039 1.355423 12.326762 4.068473 26 C 3.742157 7.996945 9.859450 4.835611 6.806827 27 C 2.835486 6.962452 9.083597 4.836940 5.711471 28 C 4.878232 8.938089 10.892103 3.515159 7.933153 29 C 4.220057 8.021743 10.192397 3.515361 7.011764 30 C 5.078022 8.956983 11.053278 2.593033 8.031005 31 C 6.468524 10.128900 12.255508 1.169292 9.356500 32 H 3.324236 4.946397 5.916402 10.937599 2.137854 33 H 3.100731 2.718153 4.223943 9.635389 2.160937 34 H 4.053833 3.308712 3.924478 11.180952 2.202424 35 H 2.748640 5.342112 7.080092 9.266526 2.814879 36 H 4.022590 5.496097 6.755459 11.010377 2.758396 37 H 3.185499 6.415693 7.838242 10.018441 3.494470 38 H 3.844679 2.038047 4.126842 9.888415 1.933412 39 H 5.241791 3.565579 4.840818 11.544904 2.714135 40 H 7.613264 5.831087 5.189024 15.121808 4.720513 41 H 7.551162 5.205933 5.525525 13.997069 4.713091 42 H 6.470530 3.238571 2.155398 13.265229 3.897938 43 H 3.361380 7.264374 8.651123 7.726498 5.755028 44 H 7.319416 2.102246 2.148005 12.589058 4.909534 45 H 4.100727 8.255848 9.950442 5.638979 7.042300 46 H 2.457601 6.351994 8.514348 5.656301 4.991651 47 H 5.844517 9.815842 11.702734 3.496019 8.886741 48 H 4.851997 8.294193 10.525945 3.496103 7.386384 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524775 2.527509 0.000000 14 C 1.524833 3.896623 3.050392 0.000000 15 C 1.501236 2.896777 3.862159 2.487103 0.000000 16 C 3.176960 3.076872 1.394959 3.829452 4.500965 17 C 3.558514 3.649708 1.396587 3.588739 4.893762 18 C 3.667447 4.456015 5.894896 4.266195 2.218537 19 C 4.456366 4.380814 2.452157 4.849715 5.839969 20 C 4.738192 4.807444 2.440928 4.651949 6.153344 21 C 4.798404 2.532523 3.406626 5.984230 5.406089 22 C 3.907444 4.479538 6.147695 4.791779 2.435533 23 C 5.076748 5.076062 2.796134 5.168710 6.526354 24 C 4.931256 5.629279 7.047397 5.294156 3.579479 25 C 5.597762 3.472040 4.016690 6.503665 6.179401 26 C 6.159636 6.681889 8.310127 6.608643 4.722100 27 C 5.223543 6.024111 7.124924 5.282972 4.129373 28 C 7.354534 7.856867 9.433611 7.668527 5.972021 29 C 6.587102 7.303689 8.403580 6.555144 5.513703 30 C 7.547085 8.138765 9.484053 7.653699 6.311992 31 C 8.918648 9.476129 10.789484 8.949987 7.718548 32 H 1.096073 2.804562 2.642002 2.152145 2.110166 33 H 2.852355 1.093836 3.456275 4.182665 2.640325 34 H 2.732583 1.090777 2.895457 4.204900 3.047692 35 H 2.160872 4.177981 3.507359 1.090905 2.745348 36 H 2.167854 4.228693 2.674877 1.093018 3.441100 37 H 2.163553 4.700716 4.001415 1.092189 2.729571 38 H 3.221372 2.431592 2.695364 3.765095 3.741316 39 H 3.738376 3.895154 2.130901 3.585300 4.907074 40 H 5.174518 5.056614 3.427930 5.639410 6.491382 41 H 5.617764 5.720854 3.426245 5.351333 7.005315 42 H 4.940579 2.866761 3.709323 6.205278 5.546325 43 H 4.943030 5.331678 7.141337 5.843186 3.496204 44 H 6.457926 4.455184 4.811612 7.233159 7.034610 45 H 6.338193 6.753958 8.535224 6.950275 4.843800 46 H 4.576511 5.518735 6.321837 4.472789 3.728927 47 H 8.292502 8.711044 10.397966 8.663982 6.866720 48 H 7.056640 7.811136 8.691400 6.854562 6.149830 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652946 6.785287 0.000000 19 C 1.384971 2.785530 8.011556 0.000000 20 C 2.757380 1.391025 8.125028 2.427062 0.000000 21 C 3.398227 4.132830 6.915231 4.112005 4.747408 22 C 6.644256 7.238612 1.376670 8.005054 8.517014 23 C 2.366481 2.386088 8.639538 1.387457 1.386665 24 C 7.937630 7.779105 1.463986 9.284293 9.147318 25 C 4.561323 4.133156 7.410129 5.151595 4.764441 26 C 9.121612 9.109660 2.503675 10.488018 10.479481 27 C 8.189506 7.618584 2.481668 9.477527 8.978137 28 C 10.332902 10.122495 3.772719 11.688852 11.501381 29 C 9.516736 8.798150 3.758763 10.787538 10.145691 30 C 10.519764 9.991672 4.270894 11.834488 11.358760 31 C 11.868954 11.216694 5.694623 13.168405 12.572267 32 H 2.771019 3.854335 4.307781 4.000766 4.827650 33 H 4.134158 4.467380 3.689330 5.458063 5.719730 34 H 2.953711 4.202057 4.712411 4.239637 5.204941 35 H 4.546920 3.780450 4.080560 5.564565 4.938315 36 H 3.360259 2.960898 5.333401 4.143542 3.810334 37 H 4.562555 4.593451 4.286921 5.526230 5.547638 38 H 3.975299 2.859802 4.931750 5.023488 4.171704 39 H 3.352228 1.084794 6.559254 3.870278 2.149069 40 H 2.153698 3.868232 8.676525 1.082756 3.412560 41 H 3.840956 2.165474 8.884199 3.401755 1.083674 42 H 3.304542 4.625599 7.149598 3.949617 5.126926 43 H 7.556716 8.270397 2.221128 8.909130 9.537273 44 H 5.442302 4.662461 8.145637 5.907520 5.177366 45 H 9.206443 9.464172 2.733839 10.581704 10.814135 46 H 7.460280 6.697790 2.672941 8.696680 8.036757 47 H 11.246464 11.135009 4.648316 12.614023 12.515287 48 H 9.887310 8.919452 4.628504 11.099295 10.227157 21 22 23 24 25 21 C 0.000000 22 C 6.822478 0.000000 23 C 4.715850 8.826920 0.000000 24 C 8.015654 2.532543 9.799244 0.000000 25 C 2.087026 7.661863 5.218790 8.234128 0.000000 26 C 8.981400 3.011713 11.080034 1.404342 9.261845 27 C 8.359367 3.777737 9.799718 1.403848 8.266684 28 C 10.103755 4.394478 12.196929 2.426250 10.189277 29 C 9.553172 4.954471 11.041481 2.426298 9.290009 30 C 10.372501 5.211438 12.188566 2.807018 10.209887 31 C 11.645134 6.610795 13.462765 4.230759 11.347646 32 H 4.769991 4.221313 4.859743 5.680583 5.927186 33 H 3.262630 3.774082 6.107616 4.757448 3.892977 34 H 2.650984 4.422592 5.192530 6.020973 4.134866 35 H 6.310540 4.895812 5.697975 4.861730 6.502521 36 H 5.952607 5.809973 4.304363 6.361621 6.444804 37 H 6.866535 4.715930 5.935521 5.297438 7.529003 38 H 3.742342 5.586290 5.068576 5.674429 3.229594 39 H 4.618506 7.203050 3.374069 7.385788 4.196547 40 H 4.577146 8.523362 2.162684 10.010632 5.859919 41 H 5.573545 9.382943 2.144536 9.808599 5.262133 42 H 1.081447 6.861803 4.813654 8.359119 3.148168 43 H 7.536228 1.080724 9.794398 2.938620 8.438148 44 H 3.131457 8.505955 5.763056 8.844092 1.080971 45 H 8.996217 2.704570 11.294486 2.164001 9.484798 46 H 7.834280 4.049564 8.919955 2.147520 7.655803 47 H 10.903335 5.051732 13.173578 3.409847 11.039515 48 H 9.984702 5.899787 11.221971 3.410148 9.529413 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788301 1.384665 2.427246 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714932 3.716041 2.451371 2.451296 1.423741 32 H 6.802079 6.137286 8.069462 7.515559 8.390466 33 H 5.741055 5.209278 6.884873 6.446755 7.199986 34 H 6.968980 6.610249 8.231643 7.929679 8.666304 35 H 6.237947 4.592020 7.165660 5.782415 6.978729 36 H 7.689037 6.282095 8.735406 7.520645 8.669868 37 H 6.525672 5.380297 7.588863 6.625128 7.640082 38 H 6.927701 5.477724 7.828242 6.573529 7.680921 39 H 8.745020 7.051265 9.651822 8.141031 9.390641 40 H 11.157767 10.306802 12.405432 11.642948 12.637141 41 H 11.167949 9.505695 12.116046 10.595863 11.863506 42 H 9.267091 8.844290 10.465015 10.091626 10.850319 43 H 2.895437 4.318185 4.228781 5.310945 5.282415 44 H 9.871558 8.744846 10.700513 9.666095 10.613094 45 H 1.085647 3.404110 2.131200 3.873900 3.391580 46 H 3.393717 1.084518 3.873384 2.146849 3.400423 47 H 2.146532 3.873747 1.084817 3.409527 2.159044 48 H 3.873247 2.147882 3.409555 1.084961 2.157599 31 32 33 34 35 31 C 0.000000 32 H 9.786043 0.000000 33 H 8.525606 3.316509 0.000000 34 H 10.042022 2.568169 1.776906 0.000000 35 H 8.212511 3.060543 4.277604 4.711528 0.000000 36 H 9.939513 2.498368 4.737835 4.517158 1.773379 37 H 8.931258 2.488297 4.910001 4.843097 1.770721 38 H 8.867129 4.030565 2.555711 3.492006 3.459676 39 H 10.549053 4.303485 4.500034 4.654196 3.452639 40 H 13.996515 4.535673 6.139005 4.710085 6.449229 41 H 13.014335 5.802453 6.568518 6.208130 5.489278 42 H 12.167107 4.674461 3.657799 2.545820 6.692566 43 H 6.610312 5.158095 4.583036 5.177599 5.960964 44 H 11.668040 6.869312 4.780864 5.186825 7.116740 45 H 4.580514 6.830770 5.825721 6.881535 6.736952 46 H 4.595247 5.571600 4.830346 6.194088 3.669003 47 H 2.673511 8.947459 7.715785 9.021602 8.206361 48 H 2.673172 8.046945 7.012751 8.528752 5.965410 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962744 4.801915 0.000000 39 H 3.104029 4.639237 2.387850 0.000000 40 H 4.960534 6.192826 5.999581 4.952951 0.000000 41 H 4.473509 6.240540 4.724706 2.500609 4.299698 42 H 6.162536 6.978815 4.552296 5.275210 4.177121 43 H 6.856764 5.698218 6.559165 8.254744 9.361454 44 H 7.136264 8.290820 3.751834 4.565419 6.644394 45 H 8.031277 6.813746 7.362320 9.210989 11.165120 46 H 5.407544 4.681556 4.687074 6.078873 9.574604 47 H 9.740707 8.542552 8.813413 10.690422 13.293841 48 H 7.737368 6.977619 6.755295 8.161998 12.008986 41 42 43 44 45 41 H 0.000000 42 H 6.042055 0.000000 43 H 10.422132 7.509699 0.000000 44 H 5.473247 4.164446 9.284252 0.000000 45 H 11.576956 9.168745 2.217599 10.168319 0.000000 46 H 8.515120 8.369167 4.798170 8.110143 4.296964 47 H 13.152748 11.223694 4.673015 11.555608 2.455544 48 H 10.572210 10.600218 6.336226 9.806837 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935842 0.0606471 0.0594588 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4845353250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= 0.000001 0.000004 -0.000005 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1461 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3155 622. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 4 cycles NFock= 4 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 -0.000000947 -0.000005079 -0.000002055 2 9 -0.000000480 -0.000003454 -0.000002426 3 9 0.000000226 0.000002261 -0.000003258 4 8 0.000000248 0.000002052 0.000000382 5 7 -0.000001295 -0.000002145 0.000003488 6 7 -0.000000707 -0.000001018 0.000000050 7 7 -0.000000069 0.000001206 0.000004671 8 7 0.000000347 -0.000002084 0.000004931 9 7 -0.000000305 0.000003011 0.000003868 10 6 0.000000905 0.000000251 -0.000000189 11 6 0.000000362 -0.000000064 -0.000002720 12 6 -0.000000024 -0.000001989 0.000000977 13 6 -0.000000910 0.000000648 -0.000001682 14 6 0.000000378 0.000001204 -0.000004596 15 6 0.000000158 -0.000000242 -0.000002883 16 6 0.000000249 -0.000001051 -0.000002016 17 6 0.000000493 0.000002849 -0.000000671 18 6 -0.000000278 -0.000001898 -0.000000751 19 6 -0.000000192 -0.000000357 -0.000003148 20 6 0.000000342 0.000003271 -0.000001573 21 6 0.000000603 -0.000002449 0.000004049 22 6 -0.000000428 -0.000003497 -0.000000980 23 6 0.000000611 0.000001889 -0.000003002 24 6 0.000000180 -0.000000773 0.000000337 25 6 -0.000000443 0.000000342 0.000004723 26 6 -0.000000166 -0.000001817 0.000000279 27 6 0.000000258 0.000001748 -0.000000000 28 6 -0.000001144 -0.000001230 0.000001704 29 6 0.000000289 0.000002678 0.000002355 30 6 0.000000167 0.000001354 0.000001623 31 6 0.000001351 0.000003071 0.000002213 32 1 -0.000000611 -0.000002136 -0.000003249 33 1 -0.000000392 -0.000002021 0.000002329 34 1 -0.000000639 -0.000003747 0.000000417 35 1 0.000000476 0.000003063 -0.000003111 36 1 0.000000573 0.000002284 -0.000004598 37 1 0.000000372 0.000001168 -0.000005874 38 1 0.000000242 0.000002065 0.000002120 39 1 0.000000832 0.000004218 -0.000000010 40 1 -0.000000108 -0.000001884 -0.000003540 41 1 0.000000791 0.000005215 -0.000001423 42 1 -0.000000999 -0.000004671 0.000002443 43 1 -0.000000482 -0.000005349 -0.000000882 44 1 -0.000000081 0.000001540 0.000006977 45 1 -0.000000694 -0.000003913 0.000000877 46 1 0.000000376 0.000002823 0.000000259 47 1 -0.000000116 -0.000002010 0.000002119 48 1 0.000000678 0.000004665 0.000001443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006977 RMS 0.000002260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001313 RMS 0.000000239 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= -8.46D-11 DEPred=-1.08D-10 R= 7.80D-01 Trust test= 7.80D-01 RLast= 1.98D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 ITU= 0 0 Eigenvalues --- 0.00107 0.00235 0.00241 0.00481 0.00532 Eigenvalues --- 0.00655 0.00989 0.01334 0.01463 0.01514 Eigenvalues --- 0.01638 0.01802 0.01881 0.02030 0.02042 Eigenvalues --- 0.02115 0.02123 0.02132 0.02154 0.02171 Eigenvalues --- 0.02173 0.02191 0.02208 0.02212 0.02235 Eigenvalues --- 0.02238 0.02258 0.02265 0.02272 0.02356 Eigenvalues --- 0.02459 0.02468 0.02900 0.03229 0.03889 Eigenvalues --- 0.04409 0.04856 0.05028 0.05408 0.05638 Eigenvalues --- 0.05671 0.05758 0.06004 0.06171 0.06953 Eigenvalues --- 0.07645 0.08018 0.08254 0.09293 0.12342 Eigenvalues --- 0.15032 0.15729 0.15947 0.15993 0.15997 Eigenvalues --- 0.16000 0.16004 0.16004 0.16010 0.16015 Eigenvalues --- 0.16039 0.16042 0.16145 0.16296 0.17252 Eigenvalues --- 0.17505 0.19288 0.19647 0.21093 0.22028 Eigenvalues --- 0.22613 0.22951 0.23365 0.23449 0.23797 Eigenvalues --- 0.24156 0.24210 0.24766 0.24986 0.25009 Eigenvalues --- 0.25023 0.25178 0.25579 0.25995 0.27228 Eigenvalues --- 0.27823 0.28413 0.29564 0.30171 0.31041 Eigenvalues --- 0.32289 0.33348 0.34047 0.34355 0.34406 Eigenvalues --- 0.34495 0.34588 0.34730 0.34864 0.35289 Eigenvalues --- 0.35373 0.35412 0.35471 0.35557 0.35654 Eigenvalues --- 0.35756 0.35851 0.35940 0.36052 0.36555 Eigenvalues --- 0.37410 0.41444 0.41894 0.42209 0.42281 Eigenvalues --- 0.43059 0.43488 0.45050 0.45241 0.46184 Eigenvalues --- 0.46667 0.46854 0.47025 0.47340 0.47526 Eigenvalues --- 0.48008 0.48551 0.48906 0.50594 0.52039 Eigenvalues --- 0.52230 0.53255 0.54721 0.55425 0.59081 Eigenvalues --- 0.62108 0.65410 1.22485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.52682683D-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= 1.07050068D-03 Quartic linear search produced a step of -0.21785. Iteration 1 RMS(Cart)= 0.00002093 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 3.31933 0.00000 -0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 -0.00000 0.00000 0.00000 2.53887 R5 2.66722 0.00000 -0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 -0.00000 0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 -0.00000 0.00000 0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 -0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 -0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 -0.00000 0.00000 0.00000 2.56138 R15 2.20964 -0.00000 -0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 -0.00000 -0.00000 0.00000 0.00000 2.94500 R17 2.92151 0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89038 0.00000 0.00000 -0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 -0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 -0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 0.00000 -0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 -0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06394 -0.00000 -0.00000 0.00000 -0.00000 2.06394 R29 2.61722 0.00000 -0.00000 0.00000 0.00000 2.61722 R30 2.62866 0.00000 0.00000 -0.00000 0.00000 2.62866 R31 2.04996 -0.00000 -0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 -0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 0.00000 0.00000 -0.00000 0.00000 2.04611 R36 2.62042 -0.00000 -0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 -0.00000 0.00000 0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 -0.00000 0.00000 0.00000 2.04274 R43 2.61435 -0.00000 -0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 -0.00000 0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 -0.00000 0.00000 0.00000 2.04944 R47 2.65447 0.00000 0.00000 -0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 -0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09079 0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 -0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26788 -0.00000 -0.00000 0.00000 -0.00000 2.26788 A6 1.95152 0.00000 -0.00000 0.00000 0.00000 1.95153 A7 1.77982 0.00000 -0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 -0.00000 0.00000 0.00000 1.93340 A12 1.92269 -0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.91448 -0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 0.00000 -0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 -0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 -0.00000 -0.00000 0.00000 0.00000 1.84965 A18 1.92941 0.00000 -0.00000 0.00000 0.00000 1.92941 A19 1.90779 -0.00000 0.00000 -0.00000 0.00000 1.90779 A20 1.87882 0.00000 -0.00000 0.00000 0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 -0.00000 -0.00000 0.00000 0.00000 1.90030 A23 1.87598 -0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89677 0.00000 -0.00000 0.00000 0.00000 1.89678 A25 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 0.00000 -0.00000 0.00000 -0.00000 1.89985 A27 2.14108 0.00000 -0.00000 -0.00000 -0.00000 2.14108 A28 2.11252 -0.00000 -0.00000 -0.00000 -0.00000 2.11252 A29 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 A30 1.92509 -0.00000 -0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 0.00000 -0.00000 0.00000 0.00000 1.92747 A33 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 0.00000 -0.00000 0.00000 0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 -0.00000 0.00000 -0.00000 0.00000 2.04509 A41 2.16057 -0.00000 -0.00000 -0.00000 -0.00000 2.16057 A42 2.13349 0.00000 0.00000 0.00000 0.00000 2.13349 A43 2.05613 -0.00000 -0.00000 -0.00000 -0.00000 2.05613 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 -0.00000 0.00000 -0.00000 -0.00000 2.00094 A46 2.08128 -0.00000 0.00000 -0.00000 -0.00000 2.08128 A47 2.20096 0.00000 -0.00000 0.00000 0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 -0.00000 -0.00000 2.11310 A50 2.12445 0.00000 -0.00000 0.00000 0.00000 2.12446 A51 2.06670 -0.00000 -0.00000 -0.00000 -0.00000 2.06670 A52 2.12242 0.00000 -0.00000 0.00000 0.00000 2.12242 A53 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A54 1.93175 -0.00000 -0.00000 -0.00000 -0.00000 1.93175 A55 2.13616 0.00000 -0.00000 0.00000 0.00000 2.13616 A56 2.21523 0.00000 0.00000 -0.00000 0.00000 2.21523 A57 1.92816 -0.00000 -0.00000 0.00000 -0.00000 1.92816 A58 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A59 2.25044 -0.00000 -0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 -0.00000 -0.00000 0.00000 -0.00000 2.06832 A61 2.08443 0.00000 0.00000 -0.00000 0.00000 2.08443 A62 2.13043 -0.00000 -0.00000 0.00000 -0.00000 2.13043 A63 2.12186 -0.00000 -0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A65 2.06990 0.00000 0.00000 -0.00000 0.00000 2.06990 A66 2.01609 -0.00000 -0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 0.00000 -0.00000 0.00000 0.00000 2.11531 A68 2.15176 0.00000 0.00000 -0.00000 -0.00000 2.15176 A69 2.11163 -0.00000 -0.00000 0.00000 -0.00000 2.11163 A70 2.09723 -0.00000 -0.00000 -0.00000 -0.00000 2.09723 A71 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A72 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A73 2.07268 0.00000 -0.00000 0.00000 -0.00000 2.07268 A74 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A75 2.09288 0.00000 -0.00000 0.00000 0.00000 2.09288 A76 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A77 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A78 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A79 2.10081 -0.00000 -0.00000 -0.00000 -0.00000 2.10081 A80 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A81 2.08774 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A82 2.09704 0.00000 -0.00000 0.00000 0.00000 2.09704 A83 2.09841 0.00000 -0.00000 0.00000 0.00000 2.09841 A84 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 A85 3.14211 0.00000 0.00000 -0.00000 -0.00000 3.14211 D1 0.00785 0.00000 0.00000 0.00000 0.00001 0.00785 D2 -3.12824 0.00000 0.00000 -0.00000 0.00000 -3.12824 D3 -0.00655 -0.00000 -0.00000 -0.00000 -0.00001 -0.00655 D4 -3.13702 -0.00000 -0.00000 -0.00000 -0.00000 -3.13702 D5 -2.87460 0.00000 0.00000 -0.00001 -0.00000 -2.87461 D6 -0.79952 -0.00000 0.00000 -0.00001 -0.00000 -0.79953 D7 1.32430 0.00000 0.00000 -0.00001 -0.00000 1.32430 D8 3.00384 -0.00000 -0.00001 0.00000 -0.00000 3.00384 D9 0.01639 -0.00000 -0.00000 -0.00001 -0.00001 0.01638 D10 -1.03695 -0.00000 -0.00001 0.00001 -0.00000 -1.03695 D11 1.04758 0.00000 -0.00001 0.00001 0.00000 1.04759 D12 3.10291 -0.00000 -0.00001 0.00001 0.00000 3.10292 D13 1.91478 -0.00000 -0.00001 0.00002 0.00001 1.91479 D14 -2.28387 0.00000 -0.00001 0.00002 0.00001 -2.28386 D15 -0.22854 0.00000 -0.00001 0.00002 0.00001 -0.22853 D16 -0.02324 0.00000 0.00000 0.00001 0.00001 -0.02323 D17 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D18 -2.99016 0.00000 0.00000 -0.00000 0.00000 -2.99016 D19 0.16091 -0.00000 0.00000 -0.00001 -0.00001 0.16090 D20 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00675 D21 3.12907 0.00000 -0.00000 0.00000 0.00000 3.12907 D22 0.00154 -0.00000 -0.00000 -0.00000 -0.00000 0.00154 D23 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D24 -0.00492 0.00000 0.00000 0.00000 0.00001 -0.00492 D25 3.12794 0.00000 -0.00000 0.00000 0.00000 3.12794 D26 0.01860 -0.00000 0.00000 -0.00001 -0.00001 0.01860 D27 -3.13300 0.00000 0.00000 0.00001 0.00001 -3.13299 D28 -0.00833 -0.00000 -0.00000 0.00000 -0.00000 -0.00833 D29 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D30 -0.94332 0.00000 0.00001 0.00000 0.00001 -0.94331 D31 1.22472 0.00000 0.00001 0.00000 0.00001 1.22473 D32 -3.01299 0.00000 0.00001 0.00000 0.00001 -3.01298 D33 -3.00269 0.00000 0.00001 -0.00000 0.00001 -3.00268 D34 -0.83465 0.00000 0.00001 -0.00000 0.00001 -0.83465 D35 1.21082 0.00000 0.00001 -0.00000 0.00001 1.21083 D36 1.15316 0.00000 0.00001 0.00000 0.00001 1.15317 D37 -2.96199 0.00000 0.00001 0.00000 0.00001 -2.96198 D38 -0.91652 0.00000 0.00001 0.00000 0.00001 -0.91651 D39 1.28330 0.00000 -0.00000 -0.00000 -0.00000 1.28329 D40 -0.80336 -0.00000 -0.00000 -0.00001 -0.00001 -0.80337 D41 -2.90441 0.00000 -0.00000 -0.00001 -0.00001 -2.90442 D42 -2.96171 0.00000 -0.00000 -0.00000 -0.00000 -2.96172 D43 1.23482 -0.00000 -0.00000 -0.00001 -0.00001 1.23481 D44 -0.86624 0.00000 0.00000 -0.00001 -0.00001 -0.86625 D45 -0.84311 -0.00000 -0.00000 -0.00000 -0.00001 -0.84311 D46 -2.92976 -0.00000 -0.00000 -0.00001 -0.00001 -2.92977 D47 1.25237 -0.00000 -0.00000 -0.00001 -0.00001 1.25236 D48 -3.05221 -0.00000 -0.00000 -0.00000 -0.00001 -3.05222 D49 0.07957 -0.00000 -0.00001 0.00000 -0.00000 0.07957 D50 1.17704 -0.00000 -0.00000 -0.00000 -0.00001 1.17703 D51 -1.97436 -0.00000 -0.00001 0.00000 -0.00001 -1.97437 D52 -0.94642 0.00000 -0.00000 0.00000 -0.00000 -0.94643 D53 2.18536 0.00000 -0.00001 0.00000 -0.00000 2.18536 D54 1.11812 -0.00000 0.00000 -0.00002 -0.00001 1.11811 D55 -0.98014 -0.00000 0.00000 -0.00002 -0.00001 -0.98015 D56 -3.07397 -0.00000 0.00000 -0.00002 -0.00001 -3.07399 D57 -1.06575 0.00000 0.00000 -0.00002 -0.00001 -1.06576 D58 3.11917 0.00000 0.00000 -0.00002 -0.00001 3.11916 D59 1.02534 0.00000 0.00000 -0.00002 -0.00001 1.02533 D60 -3.13081 -0.00000 0.00000 -0.00002 -0.00001 -3.13082 D61 1.05411 -0.00000 0.00001 -0.00002 -0.00001 1.05410 D62 -1.03972 -0.00000 0.00000 -0.00002 -0.00001 -1.03973 D63 1.78196 -0.00000 0.00001 -0.00002 -0.00002 1.78195 D64 -1.35346 -0.00000 0.00000 -0.00003 -0.00002 -1.35349 D65 -2.32864 0.00000 0.00001 -0.00002 -0.00002 -2.32866 D66 0.81912 -0.00000 0.00000 -0.00003 -0.00002 0.81910 D67 -0.24599 0.00000 0.00001 -0.00002 -0.00002 -0.24600 D68 2.90177 -0.00000 0.00000 -0.00003 -0.00002 2.90175 D69 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D70 3.12891 -0.00000 -0.00000 -0.00000 -0.00000 3.12891 D71 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13165 D72 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D73 -3.13168 0.00000 0.00000 -0.00000 0.00000 -3.13168 D74 0.01617 -0.00000 0.00000 0.00000 0.00000 0.01617 D75 0.00070 0.00000 -0.00000 0.00000 0.00000 0.00070 D76 -3.13463 0.00000 -0.00000 0.00000 0.00000 -3.13463 D77 3.13236 0.00000 -0.00000 0.00000 0.00000 3.13237 D78 -0.00691 0.00000 -0.00000 0.00000 0.00000 -0.00691 D79 0.00380 0.00000 0.00000 0.00000 0.00000 0.00380 D80 -3.13548 0.00000 0.00000 -0.00000 0.00000 -3.13548 D81 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D82 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D83 3.13640 0.00000 0.00000 0.00000 0.00000 3.13640 D84 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D85 0.00439 0.00000 0.00000 0.00000 0.00001 0.00440 D86 3.13368 0.00000 0.00000 -0.00000 0.00000 3.13368 D87 -3.13365 0.00000 0.00000 0.00000 0.00001 -3.13364 D88 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D89 -3.13723 -0.00000 -0.00000 -0.00000 -0.00000 -3.13723 D90 0.00405 -0.00000 -0.00000 -0.00000 -0.00000 0.00405 D91 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D92 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D93 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D94 -0.00168 0.00000 -0.00000 0.00000 0.00000 -0.00168 D95 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D96 3.13758 0.00000 -0.00000 0.00000 0.00000 3.13758 D97 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D98 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00175 0.00000 -0.00000 0.00000 0.00000 -0.00175 D100 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14100 D101 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D102 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D103 -0.00116 -0.00000 -0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 -0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 -0.00000 0.00000 0.00228 D107 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D122 3.14089 0.00000 -0.00000 0.00000 -0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 -0.00000 0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.297343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756763 -1.463354 2.590222 2 9 0 -3.559239 -1.032214 1.725584 3 9 0 -6.951382 -0.992165 -1.509289 4 8 0 -0.808937 0.390001 -1.203144 5 7 0 -2.248169 1.997369 0.860090 6 7 0 1.598797 -1.026100 0.197812 7 7 0 -2.025969 2.787787 -0.225289 8 7 0 -3.928451 3.412572 0.843215 9 7 0 8.788612 0.601368 -1.730254 10 6 0 -1.522581 -0.148616 -0.111015 11 6 0 -0.843427 -1.504856 0.246838 12 6 0 -1.420186 0.829669 1.081701 13 6 0 -2.986388 -0.387951 -0.484413 14 6 0 -0.758674 -2.413177 -0.974998 15 6 0 0.514966 -1.314137 0.856840 16 6 0 -3.938973 -0.816862 0.439993 17 6 0 -3.441777 -0.172469 -1.786964 18 6 0 2.686993 -0.897985 1.032973 19 6 0 -5.272552 -1.026795 0.130733 20 6 0 -4.769491 -0.371003 -2.151261 21 6 0 -3.388874 2.375594 1.466477 22 6 0 2.413390 -1.098353 2.367220 23 6 0 -5.663611 -0.796053 -1.180323 24 6 0 3.994994 -0.576527 0.459341 25 6 0 -3.062764 3.616435 -0.179624 26 6 0 5.137469 -0.439762 1.264464 27 6 0 4.124779 -0.398435 -0.927103 28 6 0 6.368047 -0.137410 0.709298 29 6 0 5.351199 -0.095972 -1.494294 30 6 0 6.486139 0.037175 -0.679482 31 6 0 7.750326 0.347213 -1.256325 32 1 0 -1.484373 -1.973048 1.002723 33 1 0 -0.378945 1.148507 1.184833 34 1 0 -1.742992 0.371851 2.017646 35 1 0 -0.114845 -1.967059 -1.734298 36 1 0 -1.749490 -2.572400 -1.408151 37 1 0 -0.344357 -3.385423 -0.699398 38 1 0 -1.062429 1.327929 -1.271255 39 1 0 -2.720110 0.155179 -2.527655 40 1 0 -5.976214 -1.355138 0.885326 41 1 0 -5.111544 -0.201574 -3.165481 42 1 0 -3.769916 1.876604 2.347013 43 1 0 3.086805 -1.061573 3.211687 44 1 0 -3.185815 4.400327 -0.913703 45 1 0 5.065979 -0.571368 2.339731 46 1 0 3.243789 -0.501628 -1.551112 47 1 0 7.244015 -0.034524 1.340903 48 1 0 5.441009 0.039169 -2.567054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422822 0.000000 3 F 8.743198 4.687499 0.000000 4 O 4.502885 4.261960 6.303470 0.000000 5 N 4.898937 3.412676 6.055698 2.985290 0.000000 6 N 2.573683 5.379541 8.718997 3.124933 4.937523 7 N 5.808864 4.555132 6.340062 2.861248 1.360949 8 N 6.984119 4.546538 5.837301 4.801550 2.196914 9 N 9.350946 12.925975 15.821997 9.614337 11.422314 10 C 3.771025 2.881287 5.669094 1.411432 2.464706 11 C 2.837918 3.128213 6.376045 2.386236 3.822952 12 C 3.503242 2.908047 6.373887 2.405712 1.448513 13 C 4.961960 2.372197 4.139641 2.421378 2.835914 14 C 3.988673 4.128361 6.376078 2.812896 5.003905 15 C 1.756515 4.175325 7.838915 2.983344 4.312888 16 C 5.204938 1.357689 3.592358 3.735444 3.309864 17 C 6.201120 3.618143 3.614738 2.754825 3.624885 18 C 2.543709 6.285948 9.968462 4.345187 5.724403 19 C 6.526279 2.340731 2.347198 4.869332 4.338712 20 C 7.363041 4.114831 2.357672 4.142950 4.586336 21 C 5.760784 3.421887 5.734844 4.210170 1.346093 22 C 1.710955 6.007359 10.135953 5.034490 5.795263 23 C 7.475528 3.595616 1.343515 4.997509 4.861248 24 C 3.976588 7.673164 11.129753 5.174533 6.764808 25 C 6.932899 5.048389 6.174831 4.066596 2.089484 26 C 4.689985 8.729052 12.415279 6.491328 7.787861 27 C 4.984893 8.153683 11.107331 5.003937 7.039063 28 C 6.064859 10.019208 13.529964 7.446120 8.878019 29 C 6.297765 9.520508 12.335189 6.186131 8.226518 30 C 6.765227 10.384486 13.502410 7.322353 9.082994 31 C 8.184375 11.777133 14.764760 8.559536 10.352398 32 H 2.793320 2.390139 6.095943 3.302433 4.045731 33 H 3.175968 3.893870 7.418739 2.542176 2.078467 34 H 3.153505 2.314184 6.436391 3.353546 2.058507 35 H 4.440146 4.970772 6.909362 2.513886 5.196019 36 H 4.847502 3.932894 5.437559 3.114882 5.126050 37 H 3.965907 4.664075 7.073640 3.837112 5.918696 38 H 5.100170 4.559098 6.333976 0.973964 2.529182 39 H 6.395387 4.494895 4.500792 2.337104 3.884998 40 H 6.946321 2.579164 2.610916 5.840203 5.013807 41 H 8.316083 5.198282 2.598655 4.765832 5.407355 42 H 5.630745 2.981908 5.763907 4.856027 2.131018 43 H 2.444737 6.810232 11.093134 6.064207 6.584003 44 H 7.886962 6.051262 6.604027 4.670764 3.130451 45 H 4.407689 8.659326 12.625727 6.927542 7.892054 46 H 4.925532 7.569640 10.207051 4.164214 6.497730 47 H 6.759200 10.856042 14.510340 8.455911 9.719122 48 H 7.127217 10.028911 12.480139 6.406650 8.643108 6 7 8 9 10 6 N 0.000000 7 N 5.278605 0.000000 8 N 7.118204 2.269691 0.000000 9 N 7.619680 11.135551 13.275892 0.000000 10 C 3.257047 2.981429 4.402366 10.464469 0.000000 11 C 2.489191 4.477510 5.835592 10.055906 1.558427 12 C 3.652314 2.430930 3.608276 10.591448 1.545994 13 C 4.679379 3.327892 4.134496 11.881982 1.529522 14 C 2.976095 5.405379 6.876971 10.040348 2.541310 15 C 1.300759 4.945011 6.487366 8.877806 2.539051 16 C 5.547012 4.134693 4.248624 12.988949 2.566927 17 C 5.484105 3.634068 4.472942 12.254977 2.548076 18 C 1.377707 6.113930 7.898165 6.863909 4.426146 19 C 6.871677 5.021762 4.692783 14.276923 3.859005 20 C 6.819266 4.605891 4.897925 13.599445 3.841156 21 C 6.169109 2.211219 1.324735 12.714486 3.513285 22 C 2.318429 6.444462 7.930321 7.766711 4.747159 23 C 7.395590 5.195040 4.981768 14.530037 4.325590 24 C 2.451993 6.931040 8.879260 5.400051 5.563456 25 C 6.589821 1.328039 1.355423 12.326809 4.068474 26 C 3.742156 7.996954 9.859454 4.835611 6.806832 27 C 2.835486 6.962489 9.083629 4.836941 5.711487 28 C 4.878231 8.938106 10.892116 3.515159 7.933162 29 C 4.220057 8.021785 10.192435 3.515362 7.011782 30 C 5.078022 8.957016 11.053307 2.593033 8.031019 31 C 6.468524 10.128937 12.255543 1.169292 9.356516 32 H 3.324234 4.946401 5.916406 10.937596 2.137855 33 H 3.100741 2.718156 4.223942 9.635414 2.160938 34 H 4.053840 3.308713 3.924475 11.180971 2.202422 35 H 2.748640 5.342103 7.080084 9.266520 2.814872 36 H 4.022585 5.496108 6.755472 11.010366 2.758401 37 H 3.185474 6.415693 7.838247 10.018398 3.494471 38 H 3.844702 2.038047 4.126839 9.888458 1.933412 39 H 5.241808 3.565578 4.840812 11.544940 2.714133 40 H 7.613261 5.831101 5.189042 15.121815 4.720513 41 H 7.551176 5.205937 5.525523 13.997105 4.713091 42 H 6.470536 3.238572 2.155398 13.265254 3.897940 43 H 3.361379 7.264354 8.651096 7.726497 5.755022 44 H 7.319432 2.102247 2.148005 12.589113 4.909535 45 H 4.100725 8.255844 9.950433 5.638979 7.042300 46 H 2.457601 6.352039 8.514387 5.656302 4.991671 47 H 5.844515 9.815854 11.702742 3.496019 8.886748 48 H 4.851996 8.294246 10.525994 3.496105 7.386404 11 12 13 14 15 11 C 0.000000 12 C 2.545517 0.000000 13 C 2.524774 2.527508 0.000000 14 C 1.524833 3.896622 3.050397 0.000000 15 C 1.501235 2.896771 3.862157 2.487103 0.000000 16 C 3.176957 3.076873 1.394959 3.829455 4.500958 17 C 3.558516 3.649706 1.396586 3.588747 4.893764 18 C 3.667446 4.456017 5.894899 4.266190 2.218537 19 C 4.456363 4.380813 2.452157 4.849720 5.839963 20 C 4.738194 4.807442 2.440927 4.651958 6.153345 21 C 4.798407 2.532522 3.406633 5.984236 5.406084 22 C 3.907444 4.479524 6.147689 4.791782 2.435533 23 C 5.076748 5.076060 2.796134 5.168718 6.526351 24 C 4.931254 5.629289 7.047405 5.294145 3.579479 25 C 5.597763 3.472040 4.016695 6.503666 6.179398 26 C 6.159634 6.681893 8.310132 6.608635 4.722099 27 C 5.223541 6.024132 7.124940 5.282954 4.129372 28 C 7.354532 7.856876 9.433619 7.668516 5.972020 29 C 6.587100 7.303713 8.403598 6.555125 5.513702 30 C 7.547083 8.138783 9.484068 7.653684 6.311991 31 C 8.918646 9.476150 10.789501 8.949971 7.718548 32 H 1.096073 2.804564 2.641998 2.152146 2.110166 33 H 2.852353 1.093836 3.456276 4.182662 2.640317 34 H 2.732582 1.090777 2.895450 4.204900 3.047687 35 H 2.160872 4.177973 3.507357 1.090905 2.745354 36 H 2.167854 4.228697 2.674887 1.093018 3.441100 37 H 2.163554 4.700716 4.001423 1.092189 2.729568 38 H 3.221373 2.431595 2.695363 3.765091 3.741321 39 H 3.738378 3.895150 2.130900 3.585307 4.907079 40 H 5.174514 5.056614 3.427929 5.639413 6.491373 41 H 5.617766 5.720851 3.426245 5.351343 7.005318 42 H 4.940581 2.866761 3.709326 6.205285 5.546319 43 H 4.943031 5.331661 7.141330 5.843191 3.496205 44 H 6.457927 4.455185 4.811618 7.233160 7.034607 45 H 6.338192 6.753953 8.535223 6.950272 4.843799 46 H 4.576508 5.518761 6.321857 4.472767 3.728925 47 H 8.292501 8.711050 10.397972 8.663973 6.866719 48 H 7.056638 7.811165 8.691423 6.854540 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652942 6.785296 0.000000 19 C 1.384971 2.785529 8.011553 0.000000 20 C 2.757381 1.391025 8.125035 2.427062 0.000000 21 C 3.398243 4.132832 6.915230 4.112019 4.747412 22 C 6.644243 7.238611 1.376670 8.005042 8.517011 23 C 2.366481 2.386088 8.639540 1.387457 1.386664 24 C 7.937630 7.779120 1.463986 9.284295 9.147331 25 C 4.561336 4.133156 7.410134 5.151608 4.764444 26 C 9.121609 9.109672 2.503675 10.488016 10.479492 27 C 8.189514 7.618608 2.481668 9.477536 8.978160 28 C 10.332902 10.122510 3.772718 11.688854 11.501396 29 C 9.516746 8.798178 3.758763 10.787550 10.145718 30 C 10.519771 9.991696 4.270894 11.834496 11.358783 31 C 11.868963 11.216721 5.694624 13.168416 12.572293 32 H 2.771010 3.854332 4.307780 4.000758 4.827645 33 H 4.134158 4.467382 3.689332 5.458063 5.719731 34 H 2.953703 4.202049 4.712412 4.239628 5.204931 35 H 4.546917 3.780450 4.080564 5.564564 4.938317 36 H 3.360266 2.960913 5.333398 4.143552 3.810349 37 H 4.562564 4.593462 4.286904 5.526242 5.547652 38 H 3.975299 2.859798 4.931767 5.023487 4.171700 39 H 3.352228 1.084794 6.559268 3.870278 2.149070 40 H 2.153698 3.868232 8.676517 1.082756 3.412560 41 H 3.840956 2.165474 8.884210 3.401755 1.083674 42 H 3.304552 4.625597 7.149595 3.949625 5.126925 43 H 7.556701 8.270394 2.221128 8.909116 9.537268 44 H 5.442316 4.662463 8.145645 5.907534 5.177370 45 H 9.206435 9.464177 2.733838 10.581697 10.814140 46 H 7.460292 6.697818 2.672941 8.696693 8.036784 47 H 11.246462 11.135023 4.648315 12.614022 12.515300 48 H 9.887325 8.919485 4.628504 11.099311 10.227190 21 22 23 24 25 21 C 0.000000 22 C 6.822457 0.000000 23 C 4.715859 8.826913 0.000000 24 C 8.015663 2.532543 9.799252 0.000000 25 C 2.087027 7.661847 5.218798 8.234146 0.000000 26 C 8.981401 3.011713 11.080038 1.404342 9.261854 27 C 8.359393 3.777737 9.799735 1.403848 8.266722 28 C 10.103763 4.394477 12.196937 2.426249 10.189295 29 C 9.553203 4.954471 11.041500 2.426297 9.290054 30 C 10.372523 5.211439 12.188582 2.807018 10.209922 31 C 11.645161 6.610796 13.462784 4.230759 11.347688 32 H 4.769998 4.221315 4.859737 5.680580 5.927190 33 H 3.262627 3.774064 6.107616 4.757460 3.892980 34 H 2.650981 4.422580 5.192520 6.020981 4.134866 35 H 6.310536 4.895822 5.697977 4.861729 6.502511 36 H 5.952622 5.809975 4.304376 6.361614 6.444815 37 H 6.866544 4.715931 5.935536 5.297409 7.529005 38 H 3.742342 5.586293 5.068574 5.674456 3.229591 39 H 4.618504 7.203053 3.374069 7.385808 4.196541 40 H 4.577163 8.523345 2.162685 10.010629 5.859935 41 H 5.573547 9.382943 2.144536 9.808617 5.262132 42 H 1.081447 6.861782 4.813656 8.359125 3.148169 43 H 7.536199 1.080725 9.794388 2.938619 8.438125 44 H 3.131458 8.505941 5.763065 8.844113 1.080972 45 H 8.996205 2.704569 11.294484 2.164001 9.484793 46 H 7.834314 4.049564 8.919975 2.147520 7.655850 47 H 10.903337 5.051732 13.173584 3.409847 11.039529 48 H 9.984743 5.899787 11.221996 3.410148 9.529470 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788941 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802077 6.137281 8.069459 7.515554 8.390463 33 H 5.741060 5.209303 6.884884 6.446783 7.200008 34 H 6.968984 6.610266 8.231651 7.929699 8.666320 35 H 6.237949 4.592011 7.165659 5.782405 6.978724 36 H 7.689032 6.282083 8.735398 7.520632 8.669858 37 H 6.525648 5.380254 7.588833 6.625082 7.640043 38 H 6.927723 5.477765 7.828269 6.573574 7.680959 39 H 8.745037 7.051295 9.651844 8.141065 9.390671 40 H 11.157760 10.306806 12.405428 11.642954 12.637144 41 H 11.167963 9.505722 12.116066 10.595896 11.863534 42 H 9.267090 8.844311 10.465021 10.091652 10.850338 43 H 2.895436 4.318185 4.228780 5.310944 5.282415 44 H 9.871571 8.744889 10.700536 9.666147 10.613136 45 H 1.085647 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786039 0.000000 33 H 8.525631 3.316510 0.000000 34 H 10.042040 2.568171 1.776906 0.000000 35 H 8.212505 3.060544 4.277597 4.711523 0.000000 36 H 9.939502 2.498364 4.737838 4.517160 1.773379 37 H 8.931217 2.488304 4.909995 4.843100 1.770721 38 H 8.867169 4.030566 2.555722 3.492008 3.459664 39 H 10.549085 4.303483 4.500036 4.654188 3.452639 40 H 13.996520 4.535663 6.139004 4.710076 6.449227 41 H 13.014367 5.802449 6.568519 6.208121 5.489282 42 H 12.167130 4.674467 3.657795 2.545817 6.692562 43 H 6.610313 5.158098 4.583014 5.177584 5.960977 44 H 11.668089 6.869315 4.780868 5.186826 7.116729 45 H 4.580516 6.830769 5.825715 6.881532 6.736958 46 H 4.595248 5.571594 4.830378 6.194109 3.668988 47 H 2.673512 8.947457 7.715792 9.021608 8.206362 48 H 2.673172 8.046939 7.012785 8.528775 5.965396 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801910 0.000000 39 H 3.104043 4.639245 2.387842 0.000000 40 H 4.960540 6.192837 5.999581 4.952950 0.000000 41 H 4.473525 6.240556 4.724701 2.500610 4.299698 42 H 6.162549 6.978825 4.552295 5.275205 4.177133 43 H 6.856767 5.698223 6.559165 8.254744 9.361435 44 H 7.136275 8.290821 3.751831 4.565414 6.644411 45 H 8.031274 6.813733 7.362332 9.210999 11.165108 46 H 5.407530 4.681505 4.687123 6.078908 9.574611 47 H 9.740701 8.542526 8.813437 10.690440 13.293834 48 H 7.737353 6.977566 6.755346 8.162039 12.008997 41 42 43 44 45 41 H 0.000000 42 H 6.042051 0.000000 43 H 10.422131 7.509672 0.000000 44 H 5.473247 4.164447 9.284232 0.000000 45 H 11.576963 9.168732 2.217597 10.168318 0.000000 46 H 8.515152 8.369195 4.798170 8.110195 4.296964 47 H 13.152765 11.223695 4.673013 11.555626 2.455545 48 H 10.572249 10.600252 6.336226 9.806904 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935853 0.0606469 0.0594587 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4839779863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 476. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3325 2931. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2106. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3340 1632. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000828 -0.000004548 -0.000001967 2 9 -0.000000539 -0.000003314 -0.000002281 3 9 0.000000536 0.000002298 -0.000003200 4 8 0.000000108 0.000001894 0.000000748 5 7 -0.000000278 -0.000001633 0.000003483 6 7 -0.000000383 -0.000000523 -0.000000647 7 7 -0.000000290 0.000000121 0.000004110 8 7 -0.000000004 -0.000001537 0.000005159 9 7 0.000000159 0.000003124 0.000003552 10 6 0.000000609 0.000000186 -0.000000271 11 6 0.000000037 -0.000000312 -0.000002660 12 6 -0.000000164 -0.000001723 0.000001241 13 6 -0.000000413 0.000000639 -0.000001562 14 6 0.000000356 0.000001378 -0.000004414 15 6 0.000000077 -0.000001293 -0.000002423 16 6 -0.000000183 -0.000001098 -0.000002294 17 6 0.000000465 0.000002940 -0.000000852 18 6 -0.000000311 -0.000001722 -0.000000602 19 6 0.000000011 -0.000000391 -0.000003022 20 6 0.000000346 0.000003370 -0.000001572 21 6 -0.000000380 -0.000002929 0.000003201 22 6 -0.000000423 -0.000004001 -0.000001009 23 6 0.000000310 0.000001777 -0.000002853 24 6 0.000000058 -0.000000652 0.000000280 25 6 -0.000000325 0.000000385 0.000005702 26 6 -0.000000090 -0.000001895 0.000000618 27 6 0.000000223 0.000001791 0.000000107 28 6 -0.000000529 -0.000001092 0.000001737 29 6 0.000000324 0.000002707 0.000001861 30 6 0.000000219 0.000001331 0.000001691 31 6 0.000000569 0.000002872 0.000002817 32 1 -0.000000261 -0.000001923 -0.000003539 33 1 -0.000000394 -0.000002045 0.000002195 34 1 -0.000000494 -0.000003634 0.000000366 35 1 0.000000538 0.000003026 -0.000003164 36 1 0.000000521 0.000002346 -0.000004634 37 1 0.000000319 0.000001185 -0.000005774 38 1 0.000000380 0.000002179 0.000002210 39 1 0.000000751 0.000004217 -0.000000116 40 1 -0.000000147 -0.000001859 -0.000003634 41 1 0.000000806 0.000005212 -0.000001489 42 1 -0.000000812 -0.000004472 0.000002403 43 1 -0.000000653 -0.000005420 -0.000000945 44 1 -0.000000001 0.000001460 0.000007008 45 1 -0.000000637 -0.000003868 0.000000629 46 1 0.000000440 0.000002816 0.000000243 47 1 -0.000000274 -0.000002026 0.000002039 48 1 0.000000649 0.000004656 0.000001524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007008 RMS 0.000002233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000735 RMS 0.000000117 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= -7.55D-11 DEPred=-4.30D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 7.88D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= 0 0 0 Eigenvalues --- 0.00108 0.00231 0.00269 0.00472 0.00528 Eigenvalues --- 0.00635 0.00994 0.01330 0.01466 0.01515 Eigenvalues --- 0.01675 0.01802 0.01881 0.02030 0.02042 Eigenvalues --- 0.02115 0.02123 0.02133 0.02151 0.02171 Eigenvalues --- 0.02172 0.02193 0.02208 0.02212 0.02235 Eigenvalues --- 0.02238 0.02258 0.02265 0.02272 0.02359 Eigenvalues --- 0.02432 0.02459 0.02866 0.03340 0.03899 Eigenvalues --- 0.04456 0.04850 0.05035 0.05415 0.05637 Eigenvalues --- 0.05670 0.05772 0.05986 0.06148 0.06948 Eigenvalues --- 0.07658 0.07989 0.08295 0.09289 0.12336 Eigenvalues --- 0.14946 0.15691 0.15948 0.15983 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16016 Eigenvalues --- 0.16030 0.16045 0.16137 0.16301 0.17272 Eigenvalues --- 0.17500 0.19351 0.19524 0.21172 0.22042 Eigenvalues --- 0.22589 0.22913 0.23345 0.23432 0.23813 Eigenvalues --- 0.24137 0.24208 0.24757 0.24964 0.24994 Eigenvalues --- 0.25032 0.25180 0.25600 0.25998 0.27163 Eigenvalues --- 0.27922 0.28469 0.29529 0.30110 0.30687 Eigenvalues --- 0.32315 0.33356 0.34059 0.34314 0.34384 Eigenvalues --- 0.34490 0.34580 0.34691 0.34920 0.35269 Eigenvalues --- 0.35375 0.35393 0.35472 0.35555 0.35655 Eigenvalues --- 0.35746 0.35881 0.35980 0.36051 0.36523 Eigenvalues --- 0.37237 0.41455 0.41873 0.42171 0.42271 Eigenvalues --- 0.43121 0.43505 0.45056 0.45179 0.46226 Eigenvalues --- 0.46688 0.46983 0.47041 0.47382 0.47640 Eigenvalues --- 0.48005 0.48593 0.49062 0.50520 0.52132 Eigenvalues --- 0.52198 0.53261 0.54653 0.55362 0.58637 Eigenvalues --- 0.62095 0.64383 1.22275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.25013921D-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= 1.07779108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000963 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26788 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 -0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 -0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 -0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A25 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A29 2.02955 -0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 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2.10452 A59 2.25044 -0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A62 2.13043 -0.00000 0.00000 -0.00000 -0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A65 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 -0.00000 0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 0.00000 0.00000 -0.00000 -0.00000 2.15176 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A71 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A72 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A73 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A74 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A75 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A76 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A77 2.08973 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.173971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756764 -1.463352 2.590223 2 9 0 -3.559239 -1.032228 1.725583 3 9 0 -6.951384 -0.992159 -1.509287 4 8 0 -0.808939 0.390002 -1.203142 5 7 0 -2.248171 1.997368 0.860091 6 7 0 1.598799 -1.026101 0.197812 7 7 0 -2.025966 2.787790 -0.225285 8 7 0 -3.928454 3.412570 0.843214 9 7 0 8.788615 0.601356 -1.730259 10 6 0 -1.522581 -0.148617 -0.111014 11 6 0 -0.843425 -1.504856 0.246837 12 6 0 -1.420188 0.829669 1.081702 13 6 0 -2.986389 -0.387953 -0.484411 14 6 0 -0.758671 -2.413174 -0.975002 15 6 0 0.514967 -1.314137 0.856840 16 6 0 -3.938974 -0.816870 0.439993 17 6 0 -3.441779 -0.172462 -1.786961 18 6 0 2.686994 -0.897983 1.032973 19 6 0 -5.272553 -1.026800 0.130732 20 6 0 -4.769493 -0.370995 -2.151258 21 6 0 -3.388882 2.375586 1.466471 22 6 0 2.413391 -1.098349 2.367220 23 6 0 -5.663613 -0.796051 -1.180323 24 6 0 3.994995 -0.576526 0.459341 25 6 0 -3.062762 3.616438 -0.179619 26 6 0 5.137467 -0.439747 1.264465 27 6 0 4.124783 -0.398450 -0.927105 28 6 0 6.368046 -0.137396 0.709299 29 6 0 5.351203 -0.095989 -1.494297 30 6 0 6.486141 0.037172 -0.679483 31 6 0 7.750328 0.347208 -1.256326 32 1 0 -1.484371 -1.973051 1.002720 33 1 0 -0.378948 1.148507 1.184838 34 1 0 -1.742995 0.371849 2.017646 35 1 0 -0.114841 -1.967053 -1.734299 36 1 0 -1.749486 -2.572396 -1.408156 37 1 0 -0.344353 -3.385421 -0.699404 38 1 0 -1.062427 1.327931 -1.271250 39 1 0 -2.720112 0.155191 -2.527650 40 1 0 -5.976214 -1.355147 0.885324 41 1 0 -5.111548 -0.201559 -3.165477 42 1 0 -3.769929 1.876589 2.347001 43 1 0 3.086807 -1.061569 3.211687 44 1 0 -3.185809 4.400335 -0.913694 45 1 0 5.065974 -0.571338 2.339734 46 1 0 3.243795 -0.501653 -1.551115 47 1 0 7.244011 -0.034499 1.340905 48 1 0 5.441015 0.039139 -2.567058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422822 0.000000 3 F 8.743201 4.687498 0.000000 4 O 4.502885 4.261962 6.303469 0.000000 5 N 4.898936 3.412686 6.055694 2.985288 0.000000 6 N 2.573682 5.379542 8.719000 3.124935 4.937525 7 N 5.808862 4.555145 6.340064 2.861249 1.360949 8 N 6.984119 4.546550 5.837294 4.801548 2.196914 9 N 9.350947 12.925979 15.822000 9.614341 11.422321 10 C 3.771024 2.881290 5.669095 1.411432 2.464706 11 C 2.837919 3.128212 6.376048 2.386236 3.822953 12 C 3.503241 2.908054 6.373885 2.405711 1.448513 13 C 4.961960 2.372198 4.139641 2.421379 2.835914 14 C 3.988676 4.128360 6.376084 2.812894 5.003904 15 C 1.756515 4.175326 7.838918 2.983345 4.312889 16 C 5.204938 1.357689 3.592358 3.735445 3.309868 17 C 6.201121 3.618143 3.614738 2.754824 3.624879 18 C 2.543709 6.285949 9.968465 4.345189 5.724404 19 C 6.526280 2.340731 2.347198 4.869332 4.338714 20 C 7.363043 4.114832 2.357672 4.142949 4.586331 21 C 5.760785 3.421894 5.734830 4.210165 1.346093 22 C 1.710956 6.007361 10.135956 5.034490 5.795263 23 C 7.475530 3.595616 1.343515 4.997509 4.861246 24 C 3.976589 7.673166 11.129756 5.174535 6.764810 25 C 6.932898 5.048404 6.174833 4.066597 2.089484 26 C 4.689985 8.729053 12.415280 6.491326 7.787856 27 C 4.984894 8.153688 11.107335 5.003945 7.039074 28 C 6.064859 10.019209 13.529965 7.446119 8.878015 29 C 6.297766 9.520512 12.335193 6.186139 8.226529 30 C 6.765227 10.384489 13.502413 7.322356 9.082999 31 C 8.184376 11.777136 14.764763 8.559540 10.352403 32 H 2.793321 2.390137 6.095947 3.302432 4.045734 33 H 3.175965 3.893875 7.418739 2.542179 2.078467 34 H 3.153506 2.314190 6.436388 3.353546 2.058507 35 H 4.440147 4.970771 6.909368 2.513883 5.196017 36 H 4.847505 3.932892 5.437565 3.114877 5.126048 37 H 3.965912 4.664073 7.073646 3.837110 5.918696 38 H 5.100166 4.559104 6.333979 0.973964 2.529180 39 H 6.395387 4.494895 4.500792 2.337101 3.884988 40 H 6.946322 2.579163 2.610916 5.840203 5.013811 41 H 8.316086 5.198282 2.598655 4.765830 5.407347 42 H 5.630748 2.981907 5.763881 4.856019 2.131018 43 H 2.444739 6.810234 11.093137 6.064207 6.584002 44 H 7.886960 6.051279 6.604035 4.670767 3.130452 45 H 4.407689 8.659325 12.625726 6.927536 7.892042 46 H 4.925532 7.569645 10.207057 4.164227 6.497747 47 H 6.759201 10.856042 14.510340 8.455908 9.719115 48 H 7.127218 10.028917 12.480145 6.406661 8.643124 6 7 8 9 10 6 N 0.000000 7 N 5.278607 0.000000 8 N 7.118206 2.269691 0.000000 9 N 7.619680 11.135556 13.275900 0.000000 10 C 3.257048 2.981433 4.402365 10.464472 0.000000 11 C 2.489190 4.477512 5.835593 10.055905 1.558427 12 C 3.652317 2.430930 3.608276 10.591454 1.545994 13 C 4.679381 3.327897 4.134495 11.881985 1.529523 14 C 2.976093 5.405381 6.876970 10.040342 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547013 4.134702 4.248630 12.988952 2.566929 17 C 5.484109 3.634068 4.472932 12.254981 2.548076 18 C 1.377707 6.113929 7.898166 6.863909 4.426147 19 C 6.871679 5.021769 4.692785 14.276926 3.859007 20 C 6.819269 4.605891 4.897915 13.599448 3.841157 21 C 6.169111 2.211219 1.324735 12.714496 3.513280 22 C 2.318429 6.444459 7.930320 7.766712 4.747158 23 C 7.395593 5.195044 4.981763 14.530040 4.325591 24 C 2.451993 6.931040 8.879261 5.400050 5.563457 25 C 6.589823 1.328039 1.355423 12.326814 4.068477 26 C 3.742156 7.996945 9.859448 4.835612 6.806830 27 C 2.835486 6.962499 9.083640 4.836941 5.711492 28 C 4.878231 8.938098 10.892112 3.515160 7.933160 29 C 4.220057 8.021795 10.192447 3.515361 7.011787 30 C 5.078022 8.957018 11.053311 2.593033 8.031021 31 C 6.468525 10.128940 12.255548 1.169291 9.356518 32 H 3.324233 4.946406 5.916409 10.937595 2.137855 33 H 3.100745 2.718155 4.223941 9.635422 2.160939 34 H 4.053843 3.308713 3.924475 11.180978 2.202421 35 H 2.748637 5.342102 7.080081 9.266513 2.814871 36 H 4.022583 5.496109 6.755470 11.010360 2.758400 37 H 3.185471 6.415695 7.838247 10.018391 3.494471 38 H 3.844702 2.038048 4.126837 9.888460 1.933413 39 H 5.241811 3.565572 4.840798 11.544942 2.714132 40 H 7.613262 5.831110 5.189048 15.121817 4.720514 41 H 7.551180 5.205934 5.525508 13.997108 4.713091 42 H 6.470538 3.238572 2.155398 13.265267 3.897931 43 H 3.361379 7.264350 8.651096 7.726497 5.755022 44 H 7.319434 2.102247 2.148005 12.589116 4.909540 45 H 4.100725 8.255827 9.950419 5.638981 7.042295 46 H 2.457601 6.352059 8.514406 5.656302 4.991680 47 H 5.844515 9.815842 11.702733 3.496020 8.886745 48 H 4.851997 8.294263 10.526012 3.496104 7.386412 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524775 2.527509 0.000000 14 C 1.524833 3.896622 3.050398 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176957 3.076875 1.394959 3.829455 4.500958 17 C 3.558519 3.649702 1.396586 3.588752 4.893766 18 C 3.667446 4.456018 5.894901 4.266189 2.218537 19 C 4.456365 4.380814 2.452157 4.849723 5.839964 20 C 4.738197 4.807439 2.440928 4.651964 6.153348 21 C 4.798405 2.532521 3.406625 5.984232 5.406084 22 C 3.907445 4.479524 6.147690 4.791784 2.435534 23 C 5.076751 5.076059 2.796134 5.168723 6.526354 24 C 4.931254 5.629291 7.047407 5.294143 3.579479 25 C 5.597766 3.472041 4.016700 6.503668 6.179399 26 C 6.159634 6.681890 8.310131 6.608636 4.722099 27 C 5.223540 6.024142 7.124946 5.282947 4.129372 28 C 7.354531 7.856875 9.433619 7.668515 5.972019 29 C 6.587099 7.303722 8.403603 6.555118 5.513702 30 C 7.547083 8.138787 9.484071 7.653680 6.311991 31 C 8.918646 9.476155 10.789504 8.949967 7.718548 32 H 1.096073 2.804567 2.641998 2.152147 2.110166 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732583 1.090777 2.895448 4.204901 3.047690 35 H 2.160871 4.177972 3.507358 1.090905 2.745353 36 H 2.167854 4.228696 2.674887 1.093018 3.441100 37 H 2.163555 4.700717 4.001423 1.092189 2.729569 38 H 3.221372 2.431593 2.695367 3.765090 3.741319 39 H 3.738381 3.895144 2.130899 3.585312 4.907080 40 H 5.174515 5.056616 3.427929 5.639414 6.491374 41 H 5.617770 5.720848 3.426245 5.351351 7.005322 42 H 4.940576 2.866759 3.709310 6.205276 5.546319 43 H 4.943032 5.331661 7.141331 5.843193 3.496206 44 H 6.457932 4.455186 4.811627 7.233164 7.034609 45 H 6.338192 6.753944 8.535220 6.950275 4.843799 46 H 4.576507 5.518775 6.321865 4.472756 3.728925 47 H 8.292500 8.711046 10.397970 8.663974 6.866719 48 H 7.056637 7.811178 8.691430 6.854531 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652943 6.785298 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125038 2.427062 0.000000 21 C 3.398240 4.132816 6.915233 4.112013 4.747395 22 C 6.644244 7.238612 1.376670 8.005044 8.517013 23 C 2.366482 2.386088 8.639543 1.387457 1.386664 24 C 7.937632 7.779123 1.463986 9.284297 9.147334 25 C 4.561347 4.133155 7.410133 5.151617 4.764443 26 C 9.121609 9.109671 2.503675 10.488016 10.479492 27 C 8.189518 7.618614 2.481668 9.477540 8.978165 28 C 10.332902 10.122510 3.772718 11.688854 11.501397 29 C 9.516750 8.798184 3.758763 10.787554 10.145724 30 C 10.519773 9.991699 4.270894 11.834498 11.358786 31 C 11.868966 11.216724 5.694624 13.168419 12.572297 32 H 2.771009 3.854334 4.307780 4.000759 4.827649 33 H 4.134161 4.467380 3.689334 5.458065 5.719730 34 H 2.953703 4.202045 4.712415 4.239627 5.204927 35 H 4.546918 3.780456 4.080562 5.564567 4.938324 36 H 3.360265 2.960917 5.333397 4.143554 3.810356 37 H 4.562563 4.593466 4.286903 5.526244 5.547658 38 H 3.975304 2.859800 4.931764 5.023492 4.171702 39 H 3.352227 1.084794 6.559269 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884213 3.401755 1.083674 42 H 3.304539 4.625574 7.149600 3.949607 5.126899 43 H 7.556703 8.270395 2.221127 8.909118 9.537270 44 H 5.442330 4.662466 8.145643 5.907548 5.177375 45 H 9.206432 9.464174 2.733838 10.581695 10.814137 46 H 7.460297 6.697827 2.672941 8.696698 8.036792 47 H 11.246462 11.135021 4.648315 12.614022 12.515299 48 H 9.887330 8.919494 4.628504 11.099317 10.227198 21 22 23 24 25 21 C 0.000000 22 C 6.822459 0.000000 23 C 4.715846 8.826915 0.000000 24 C 8.015667 2.532543 9.799254 0.000000 25 C 2.087027 7.661845 5.218802 8.234146 0.000000 26 C 8.981399 3.011713 11.080039 1.404342 9.261845 27 C 8.359404 3.777738 9.799739 1.403848 8.266732 28 C 10.103763 4.394477 12.196938 2.426249 10.189288 29 C 9.553215 4.954471 11.041505 2.426297 9.290065 30 C 10.372530 5.211439 12.188585 2.807018 10.209924 31 C 11.645168 6.610796 13.462787 4.230760 11.347691 32 H 4.769997 4.221316 4.859739 5.680580 5.927195 33 H 3.262629 3.774062 6.107616 4.757463 3.892979 34 H 2.650981 4.422582 5.192517 6.020985 4.134867 35 H 6.310530 4.895821 5.697982 4.861725 6.502510 36 H 5.952615 5.809976 4.304381 6.361612 6.444817 37 H 6.866540 4.715934 5.935541 5.297407 7.529008 38 H 3.742338 5.586289 5.068577 5.674454 3.229592 39 H 4.618486 7.203053 3.374069 7.385810 4.196533 40 H 4.577160 8.523347 2.162685 10.010631 5.859947 41 H 5.573527 9.382946 2.144536 9.808620 5.262126 42 H 1.081447 6.861787 4.813632 8.359132 3.148170 43 H 7.536203 1.080725 9.794391 2.938619 8.438122 44 H 3.131458 8.505937 5.763074 8.844112 1.080972 45 H 8.996196 2.704569 11.294482 2.164001 9.484776 46 H 7.834331 4.049564 8.919981 2.147520 7.655870 47 H 10.903334 5.051732 13.173584 3.409847 11.039516 48 H 9.984760 5.899787 11.222003 3.410148 9.529489 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788941 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137280 8.069459 7.515553 8.390462 33 H 5.741056 5.209315 6.884882 6.446794 7.200013 34 H 6.968983 6.610275 8.231652 7.929708 8.666325 35 H 6.237947 4.592003 7.165657 5.782397 6.978719 36 H 7.689032 6.282077 8.735397 7.520625 8.669853 37 H 6.525652 5.380243 7.588834 6.625072 7.640038 38 H 6.927714 5.477771 7.828262 6.573580 7.680959 39 H 8.745035 7.051301 9.651842 8.141071 9.390673 40 H 11.157760 10.306809 12.405429 11.642958 12.637146 41 H 11.167964 9.505728 12.116066 10.595902 11.863538 42 H 9.267093 8.844323 10.465025 10.091664 10.850347 43 H 2.895435 4.318185 4.228779 5.310943 5.282414 44 H 9.871560 8.744900 10.700526 9.666158 10.613136 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786039 0.000000 33 H 8.525637 3.316512 0.000000 34 H 10.042046 2.568174 1.776906 0.000000 35 H 8.212500 3.060543 4.277596 4.711522 0.000000 36 H 9.939498 2.498364 4.737838 4.517160 1.773380 37 H 8.931212 2.488304 4.909997 4.843102 1.770721 38 H 8.867170 4.030566 2.555720 3.492006 3.459661 39 H 10.549088 4.303485 4.500033 4.654182 3.452645 40 H 13.996523 4.535664 6.139005 4.710076 6.449229 41 H 13.014371 5.802453 6.568517 6.208116 5.489291 42 H 12.167141 4.674462 3.657798 2.545816 6.692553 43 H 6.610312 5.158101 4.583013 5.177587 5.960976 44 H 11.668090 6.869322 4.780867 5.186826 7.116731 45 H 4.580516 6.830771 5.825704 6.881526 6.736959 46 H 4.595249 5.571592 4.830397 6.194121 3.668976 47 H 2.673512 8.947458 7.715786 9.021606 8.206360 48 H 2.673172 8.046937 7.012802 8.528787 5.965386 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801909 0.000000 39 H 3.104047 4.639250 2.387840 0.000000 40 H 4.960542 6.192838 5.999586 4.952950 0.000000 41 H 4.473533 6.240563 4.724702 2.500611 4.299698 42 H 6.162537 6.978819 4.552289 5.275182 4.177118 43 H 6.856769 5.698226 6.559160 8.254744 9.361437 44 H 7.136280 8.290826 3.751834 4.565411 6.644427 45 H 8.031277 6.813741 7.362319 9.210994 11.165106 46 H 5.407520 4.681488 4.687137 6.078919 9.574615 47 H 9.740701 8.542530 8.813427 10.690438 13.293834 48 H 7.737343 6.977552 6.755359 8.162048 12.009001 41 42 43 44 45 41 H 0.000000 42 H 6.042024 0.000000 43 H 10.422133 7.509679 0.000000 44 H 5.473247 4.164447 9.284227 0.000000 45 H 11.576961 9.168729 2.217596 10.168297 0.000000 46 H 8.515161 8.369210 4.798170 8.110216 4.296964 47 H 13.152765 11.223697 4.673012 11.555610 2.455545 48 H 10.572257 10.600269 6.336225 9.806923 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935854 0.0606469 0.0594587 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4836486500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2253 2084. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000663 -0.000004396 -0.000002028 2 9 -0.000000427 -0.000003222 -0.000002512 3 9 0.000000421 0.000002262 -0.000003278 4 8 0.000000259 0.000002002 0.000000687 5 7 -0.000000633 -0.000001877 0.000002811 6 7 -0.000000136 -0.000000330 -0.000001044 7 7 0.000000088 0.000000396 0.000004515 8 7 -0.000000529 -0.000001837 0.000004921 9 7 0.000000325 0.000003401 0.000003574 10 6 0.000000317 0.000000147 -0.000000374 11 6 -0.000000025 -0.000000432 -0.000002638 12 6 -0.000000382 -0.000001968 0.000001226 13 6 -0.000000164 0.000000644 -0.000001248 14 6 0.000000359 0.000001504 -0.000004304 15 6 -0.000000107 -0.000001457 -0.000002087 16 6 -0.000000074 -0.000000980 -0.000002188 17 6 0.000000433 0.000002918 -0.000000974 18 6 -0.000000251 -0.000001702 -0.000000604 19 6 0.000000060 -0.000000478 -0.000002900 20 6 0.000000498 0.000003457 -0.000001649 21 6 -0.000000097 -0.000002503 0.000003790 22 6 -0.000000554 -0.000004084 -0.000001081 23 6 0.000000337 0.000001774 -0.000002760 24 6 -0.000000050 -0.000000657 0.000000282 25 6 -0.000000108 0.000000181 0.000005755 26 6 -0.000000296 -0.000001987 0.000000747 27 6 0.000000231 0.000001746 0.000000449 28 6 -0.000000316 -0.000001011 0.000001823 29 6 0.000000270 0.000002768 0.000001442 30 6 0.000000104 0.000001489 0.000001920 31 6 0.000000549 0.000002404 0.000002613 32 1 -0.000000215 -0.000001868 -0.000003567 33 1 -0.000000394 -0.000002060 0.000002128 34 1 -0.000000533 -0.000003624 0.000000383 35 1 0.000000531 0.000002980 -0.000003212 36 1 0.000000499 0.000002323 -0.000004672 37 1 0.000000324 0.000001178 -0.000005750 38 1 0.000000324 0.000002130 0.000002225 39 1 0.000000654 0.000004200 -0.000000192 40 1 -0.000000178 -0.000001850 -0.000003661 41 1 0.000000820 0.000005212 -0.000001471 42 1 -0.000000737 -0.000004319 0.000002450 43 1 -0.000000743 -0.000005454 -0.000000878 44 1 0.000000016 0.000001401 0.000006989 45 1 -0.000000596 -0.000003862 0.000000519 46 1 0.000000432 0.000002804 0.000000185 47 1 -0.000000305 -0.000002025 0.000002022 48 1 0.000000662 0.000004663 0.000001618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006989 RMS 0.000002228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000048 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 24 DE= -2.14D-11 DEPred=-1.17D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 3.89D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 0 0 0 Eigenvalues --- 0.00107 0.00223 0.00281 0.00467 0.00521 Eigenvalues --- 0.00621 0.00994 0.01325 0.01463 0.01511 Eigenvalues --- 0.01666 0.01802 0.01883 0.02030 0.02042 Eigenvalues --- 0.02115 0.02123 0.02132 0.02152 0.02171 Eigenvalues --- 0.02172 0.02193 0.02208 0.02212 0.02234 Eigenvalues --- 0.02238 0.02258 0.02265 0.02273 0.02358 Eigenvalues --- 0.02429 0.02460 0.02875 0.03374 0.03900 Eigenvalues --- 0.04451 0.04839 0.05034 0.05420 0.05636 Eigenvalues --- 0.05670 0.05788 0.05972 0.06170 0.06963 Eigenvalues --- 0.07687 0.08019 0.08271 0.09296 0.12351 Eigenvalues --- 0.14855 0.15696 0.15944 0.15982 0.15998 Eigenvalues --- 0.16000 0.16004 0.16004 0.16009 0.16017 Eigenvalues --- 0.16029 0.16047 0.16132 0.16298 0.17297 Eigenvalues --- 0.17513 0.19335 0.19545 0.21161 0.22035 Eigenvalues --- 0.22570 0.22905 0.23360 0.23434 0.23824 Eigenvalues --- 0.24139 0.24218 0.24753 0.24964 0.24991 Eigenvalues --- 0.25026 0.25184 0.25615 0.26005 0.27108 Eigenvalues --- 0.28012 0.28481 0.29479 0.30074 0.30654 Eigenvalues --- 0.32334 0.33345 0.34019 0.34314 0.34391 Eigenvalues --- 0.34495 0.34581 0.34689 0.34919 0.35274 Eigenvalues --- 0.35375 0.35395 0.35474 0.35556 0.35654 Eigenvalues --- 0.35751 0.35895 0.35982 0.36073 0.36498 Eigenvalues --- 0.37067 0.41461 0.41916 0.42198 0.42292 Eigenvalues --- 0.43143 0.43518 0.45082 0.45167 0.46240 Eigenvalues --- 0.46689 0.46943 0.47041 0.47383 0.47692 Eigenvalues --- 0.48008 0.48561 0.49084 0.50667 0.51917 Eigenvalues --- 0.52203 0.53264 0.54552 0.55409 0.58636 Eigenvalues --- 0.62120 0.64039 1.22263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.29480609D-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= 1.07222308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000834 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 -0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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 0.000008 0.000004 NO Predicted change in Energy=-4.711198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756760 -1.463340 2.590220 2 9 0 -3.559233 -1.032234 1.725582 3 9 0 -6.951388 -0.992166 -1.509278 4 8 0 -0.808944 0.390008 -1.203148 5 7 0 -2.248174 1.997368 0.860091 6 7 0 1.598800 -1.026098 0.197809 7 7 0 -2.025973 2.787792 -0.225284 8 7 0 -3.928457 3.412568 0.843221 9 7 0 8.788623 0.601343 -1.730251 10 6 0 -1.522582 -0.148614 -0.111018 11 6 0 -0.843424 -1.504853 0.246830 12 6 0 -1.420188 0.829670 1.081699 13 6 0 -2.986391 -0.387952 -0.484412 14 6 0 -0.758665 -2.413167 -0.975012 15 6 0 0.514967 -1.314132 0.856836 16 6 0 -3.938972 -0.816873 0.439994 17 6 0 -3.441786 -0.172460 -1.786961 18 6 0 2.686994 -0.897979 1.032972 19 6 0 -5.272551 -1.026806 0.130736 20 6 0 -4.769500 -0.370995 -2.151254 21 6 0 -3.388880 2.375587 1.466478 22 6 0 2.413388 -1.098341 2.367219 23 6 0 -5.663616 -0.796055 -1.180317 24 6 0 3.994996 -0.576526 0.459341 25 6 0 -3.062770 3.616439 -0.179615 26 6 0 5.137466 -0.439741 1.264468 27 6 0 4.124788 -0.398459 -0.927105 28 6 0 6.368047 -0.137395 0.709303 29 6 0 5.351210 -0.096002 -1.494295 30 6 0 6.486146 0.037164 -0.679479 31 6 0 7.750335 0.347195 -1.256321 32 1 0 -1.484370 -1.973051 1.002711 33 1 0 -0.378948 1.148510 1.184833 34 1 0 -1.742993 0.371848 2.017642 35 1 0 -0.114837 -1.967041 -1.734308 36 1 0 -1.749480 -2.572392 -1.408166 37 1 0 -0.344343 -3.385413 -0.699416 38 1 0 -1.062434 1.327937 -1.271254 39 1 0 -2.720122 0.155196 -2.527651 40 1 0 -5.976210 -1.355157 0.885330 41 1 0 -5.111558 -0.201559 -3.165472 42 1 0 -3.769924 1.876589 2.347009 43 1 0 3.086802 -1.061559 3.211687 44 1 0 -3.185821 4.400335 -0.913688 45 1 0 5.065970 -0.571326 2.339737 46 1 0 3.243802 -0.501666 -1.551117 47 1 0 7.244010 -0.034494 1.340911 48 1 0 5.441026 0.039119 -2.567057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422809 0.000000 3 F 8.743193 4.687498 0.000000 4 O 4.502884 4.261962 6.303470 0.000000 5 N 4.898926 3.412688 6.055695 2.985288 0.000000 6 N 2.573682 5.379538 8.719003 3.124943 4.937527 7 N 5.808855 4.555147 6.340066 2.861249 1.360949 8 N 6.984107 4.546554 5.837298 4.801548 2.196913 9 N 9.350947 12.925978 15.822011 9.614353 11.422331 10 C 3.771020 2.881290 5.669095 1.411432 2.464706 11 C 2.837919 3.128209 6.376048 2.386236 3.822952 12 C 3.503232 2.908055 6.373885 2.405711 1.448513 13 C 4.961955 2.372198 4.139641 2.421380 2.835913 14 C 3.988679 4.128361 6.376088 2.812892 5.003904 15 C 1.756516 4.175319 7.838916 2.983348 4.312887 16 C 5.204929 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754826 3.624878 18 C 2.543709 6.285943 9.968465 4.345195 5.724404 19 C 6.526271 2.340731 2.347198 4.869333 4.338715 20 C 7.363039 4.114832 2.357672 4.142950 4.586330 21 C 5.760772 3.421900 5.734836 4.210167 1.346093 22 C 1.710956 6.007351 10.135952 5.034493 5.795258 23 C 7.475523 3.595616 1.343515 4.997510 4.861246 24 C 3.976589 7.673162 11.129759 5.174543 6.764814 25 C 6.932889 5.048407 6.174836 4.066597 2.089484 26 C 4.689985 8.729046 12.415282 6.491332 7.787856 27 C 4.984894 8.153686 11.107344 5.003957 7.039084 28 C 6.064859 10.019203 13.529969 7.446127 8.878018 29 C 6.297766 9.520511 12.335203 6.186151 8.226541 30 C 6.765228 10.384486 13.502421 7.322367 9.083007 31 C 8.184376 11.777135 14.764773 8.559551 10.352413 32 H 2.793323 2.390133 6.095942 3.302433 4.045734 33 H 3.175958 3.893875 7.418739 2.542179 2.078466 34 H 3.153494 2.314189 6.436387 3.353546 2.058507 35 H 4.440150 4.970771 6.909374 2.513880 5.196015 36 H 4.847507 3.932896 5.437571 3.114876 5.126051 37 H 3.965917 4.664074 7.073651 3.837109 5.918696 38 H 5.100164 4.559105 6.333981 0.973964 2.529180 39 H 6.395386 4.494895 4.500792 2.337102 3.884987 40 H 6.946311 2.579163 2.610916 5.840204 5.013812 41 H 8.316082 5.198282 2.598655 4.765832 5.407347 42 H 5.630732 2.981914 5.763889 4.856021 2.131018 43 H 2.444739 6.810224 11.093132 6.064210 6.583996 44 H 7.886952 6.051280 6.604036 4.670767 3.130451 45 H 4.407690 8.659316 12.625724 6.927540 7.892037 46 H 4.925532 7.569646 10.207067 4.164242 6.497761 47 H 6.759201 10.856036 14.510342 8.455915 9.719116 48 H 7.127218 10.028918 12.480158 6.406675 8.643140 6 7 8 9 10 6 N 0.000000 7 N 5.278612 0.000000 8 N 7.118208 2.269691 0.000000 9 N 7.619681 11.135572 13.275914 0.000000 10 C 3.257051 2.981432 4.402366 10.464478 0.000000 11 C 2.489190 4.477512 5.835593 10.055906 1.558428 12 C 3.652318 2.430930 3.608275 10.591460 1.545994 13 C 4.679384 3.327898 4.134496 11.881993 1.529523 14 C 2.976090 5.405381 6.876972 10.040337 2.541310 15 C 1.300759 4.945012 6.487365 8.877806 2.539051 16 C 5.547012 4.134703 4.248633 12.988956 2.566929 17 C 5.484115 3.634068 4.472934 12.254994 2.548076 18 C 1.377707 6.113933 7.898166 6.863909 4.426149 19 C 6.871679 5.021771 4.692789 14.276931 3.859007 20 C 6.819274 4.605892 4.897917 13.599463 3.841157 21 C 6.169112 2.211219 1.324735 12.714504 3.513283 22 C 2.318429 6.444457 7.930314 7.766712 4.747158 23 C 7.395596 5.195045 4.981766 14.530050 4.325591 24 C 2.451993 6.931048 8.879266 5.400051 5.563461 25 C 6.589828 1.328039 1.355423 12.326832 4.068477 26 C 3.742156 7.996949 9.859448 4.835612 6.806832 27 C 2.835486 6.962515 9.083653 4.836941 5.711498 28 C 4.878230 8.938106 10.892115 3.515160 7.933163 29 C 4.220057 8.021813 10.192462 3.515362 7.011793 30 C 5.078022 8.957031 11.053322 2.593033 8.031026 31 C 6.468525 10.128956 12.255562 1.169291 9.356524 32 H 3.324233 4.946406 5.916409 10.937594 2.137855 33 H 3.100746 2.718155 4.223940 9.635428 2.160939 34 H 4.053841 3.308713 3.924474 11.180980 2.202421 35 H 2.748636 5.342100 7.080082 9.266510 2.814870 36 H 4.022581 5.496111 6.755475 11.010356 2.758401 37 H 3.185465 6.415695 7.838249 10.018379 3.494471 38 H 3.844710 2.038048 4.126838 9.888475 1.933413 39 H 5.241819 3.565571 4.840799 11.544960 2.714132 40 H 7.613261 5.831112 5.189053 15.121820 4.720514 41 H 7.551187 5.205935 5.525510 13.997126 4.713092 42 H 6.470537 3.238572 2.155398 13.265271 3.897934 43 H 3.361379 7.264347 8.651087 7.726497 5.755021 44 H 7.319440 2.102247 2.148005 12.589139 4.909540 45 H 4.100725 8.255826 9.950412 5.638980 7.042295 46 H 2.457601 6.352078 8.514422 5.656303 4.991688 47 H 5.844515 9.815847 11.702733 3.496020 8.886747 48 H 4.851997 8.294285 10.526033 3.496105 7.386420 11 12 13 14 15 11 C 0.000000 12 C 2.545517 0.000000 13 C 2.524775 2.527508 0.000000 14 C 1.524833 3.896622 3.050401 0.000000 15 C 1.501235 2.896770 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829458 4.500955 17 C 3.558519 3.649702 1.396586 3.588755 4.893768 18 C 3.667446 4.456017 5.894902 4.266188 2.218537 19 C 4.456363 4.380814 2.452157 4.849726 5.839961 20 C 4.738197 4.807439 2.440928 4.651968 6.153349 21 C 4.798407 2.532521 3.406629 5.984235 5.406081 22 C 3.907445 4.479519 6.147688 4.791784 2.435534 23 C 5.076750 5.076059 2.796134 5.168727 6.526353 24 C 4.931254 5.629293 7.047411 5.294140 3.579479 25 C 5.597766 3.472041 4.016701 6.503669 6.179398 26 C 6.159634 6.681889 8.310133 6.608634 4.722099 27 C 5.223539 6.024148 7.124953 5.282941 4.129372 28 C 7.354531 7.856876 9.433623 7.668512 5.972019 29 C 6.587099 7.303728 8.403611 6.555112 5.513702 30 C 7.547082 8.138792 9.484077 7.653675 6.311991 31 C 8.918646 9.476161 10.789512 8.949962 7.718549 32 H 1.096073 2.804568 2.641996 2.152147 2.110166 33 H 2.852354 1.093836 3.456277 4.182662 2.640317 34 H 2.732582 1.090777 2.895447 4.204901 3.047685 35 H 2.160871 4.177969 3.507361 1.090905 2.745354 36 H 2.167854 4.228698 2.674892 1.093018 3.441100 37 H 2.163555 4.700716 4.001426 1.092189 2.729568 38 H 3.221373 2.431593 2.695367 3.765089 3.741321 39 H 3.738382 3.895144 2.130899 3.585315 4.907083 40 H 5.174513 5.056615 3.427929 5.639417 6.491369 41 H 5.617770 5.720848 3.426245 5.351355 7.005323 42 H 4.940577 2.866759 3.709315 6.205281 5.546315 43 H 4.943032 5.331656 7.141328 5.843194 3.496206 44 H 6.457931 4.455186 4.811626 7.233164 7.034609 45 H 6.338192 6.753940 8.535219 6.950275 4.843799 46 H 4.576507 5.518784 6.321874 4.472748 3.728924 47 H 8.292500 8.711045 10.397973 8.663972 6.866719 48 H 7.056636 7.811187 8.691441 6.854523 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652941 6.785303 0.000000 19 C 1.384971 2.785529 8.011553 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398246 4.132821 6.915230 4.112020 4.747401 22 C 6.644238 7.238613 1.376670 8.005038 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937631 7.779130 1.463986 9.284297 9.147341 25 C 4.561349 4.133155 7.410136 5.151619 4.764443 26 C 9.121607 9.109677 2.503675 10.488015 10.479497 27 C 8.189521 7.618626 2.481668 9.477544 8.978177 28 C 10.332901 10.122518 3.772718 11.688854 11.501404 29 C 9.516754 8.798197 3.758763 10.787559 10.145738 30 C 10.519775 9.991710 4.270894 11.834502 11.358797 31 C 11.868970 11.216737 5.694624 13.168423 12.572310 32 H 2.771005 3.854331 4.307780 4.000755 4.827645 33 H 4.134161 4.467381 3.689333 5.458064 5.719730 34 H 2.953702 4.202043 4.712411 4.239626 5.204926 35 H 4.546920 3.780461 4.080562 5.564571 4.938329 36 H 3.360270 2.960922 5.333396 4.143560 3.810361 37 H 4.562566 4.593470 4.286899 5.526248 5.547663 38 H 3.975305 2.859801 4.931771 5.023493 4.171704 39 H 3.352227 1.084794 6.559276 3.870277 2.149070 40 H 2.153697 3.868231 8.676515 1.082756 3.412560 41 H 3.840957 2.165474 8.884218 3.401755 1.083674 42 H 3.304546 4.625579 7.149595 3.949615 5.126905 43 H 7.556696 8.270395 2.221127 8.909111 9.537269 44 H 5.442330 4.662465 8.145648 5.907549 5.177374 45 H 9.206427 9.464177 2.733838 10.581690 10.814139 46 H 7.460303 6.697841 2.672941 8.696705 8.036806 47 H 11.246460 11.135028 4.648315 12.614021 12.515306 48 H 9.887337 8.919510 4.628504 11.099325 10.227215 21 22 23 24 25 21 C 0.000000 22 C 6.822450 0.000000 23 C 4.715852 8.826912 0.000000 24 C 8.015668 2.532543 9.799258 0.000000 25 C 2.087027 7.661841 5.218803 8.234153 0.000000 26 C 8.981395 3.011713 11.080041 1.404342 9.261848 27 C 8.359413 3.777738 9.799747 1.403848 8.266749 28 C 10.103762 4.394477 12.196942 2.426249 10.189295 29 C 9.553225 4.954471 11.041515 2.426297 9.290084 30 C 10.372535 5.211439 12.188593 2.807018 10.209939 31 C 11.645176 6.610796 13.462796 4.230760 11.347708 32 H 4.770000 4.221317 4.859735 5.680580 5.927195 33 H 3.262626 3.774059 6.107616 4.757466 3.892979 34 H 2.650980 4.422574 5.192516 6.020983 4.134866 35 H 6.310532 4.895823 5.697987 4.861724 6.502510 36 H 5.952623 5.809977 4.304387 6.361609 6.444820 37 H 6.866544 4.715934 5.935545 5.297399 7.529008 38 H 3.742340 5.586291 5.068578 5.674464 3.229592 39 H 4.618489 7.203056 3.374069 7.385821 4.196533 40 H 4.577167 8.523338 2.162685 10.010628 5.859949 41 H 5.573532 9.382947 2.144536 9.808629 5.262127 42 H 1.081447 6.861775 4.813639 8.359130 3.148170 43 H 7.536192 1.080725 9.794386 2.938619 8.438117 44 H 3.131458 8.505935 5.763075 8.844122 1.080972 45 H 8.996187 2.704569 11.294481 2.164001 9.484773 46 H 7.834343 4.049564 8.919991 2.147520 7.655890 47 H 10.903331 5.051732 13.173586 3.409847 11.039521 48 H 9.984775 5.899787 11.222015 3.410148 9.529513 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741055 5.209322 6.884884 6.446802 7.200018 34 H 6.968979 6.610277 8.231649 7.929711 8.666326 35 H 6.237947 4.591998 7.165655 5.782393 6.978716 36 H 7.689031 6.282072 8.735395 7.520620 8.669850 37 H 6.525646 5.380230 7.588827 6.625058 7.640027 38 H 6.927722 5.477787 7.828272 6.573597 7.680973 39 H 8.745044 7.051317 9.651854 8.141088 9.390688 40 H 11.157756 10.306811 12.405426 11.642960 12.637147 41 H 11.167971 9.505742 12.116077 10.595918 11.863552 42 H 9.267086 8.844328 10.465021 10.091671 10.850349 43 H 2.895435 4.318185 4.228779 5.310943 5.282414 44 H 9.871566 8.744919 10.700537 9.666181 10.613155 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525643 3.316514 0.000000 34 H 10.042048 2.568175 1.776905 0.000000 35 H 8.212496 3.060543 4.277592 4.711520 0.000000 36 H 9.939494 2.498364 4.737838 4.517162 1.773380 37 H 8.931200 2.488305 4.909995 4.843102 1.770721 38 H 8.867185 4.030567 2.555721 3.492006 3.459659 39 H 10.549104 4.303483 4.500033 4.654181 3.452650 40 H 13.996525 4.535658 6.139005 4.710074 6.449232 41 H 13.014387 5.802450 6.568518 6.208115 5.489297 42 H 12.167144 4.674465 3.657795 2.545815 6.692556 43 H 6.610312 5.158101 4.583009 5.177579 5.960978 44 H 11.668113 6.869322 4.780868 5.186826 7.116730 45 H 4.580516 6.830771 5.825700 6.881519 6.736960 46 H 4.595249 5.571590 4.830406 6.194126 3.668970 47 H 2.673512 8.947458 7.715786 9.021602 8.206360 48 H 2.673172 8.046936 7.012811 8.528792 5.965380 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962744 4.801908 0.000000 39 H 3.104050 4.639253 2.387840 0.000000 40 H 4.960547 6.192841 5.999587 4.952950 0.000000 41 H 4.473538 6.240568 4.724703 2.500611 4.299698 42 H 6.162545 6.978823 4.552291 5.275186 4.177126 43 H 6.856769 5.698227 6.559162 8.254747 9.361427 44 H 7.136282 8.290826 3.751835 4.565409 6.644428 45 H 8.031277 6.813739 7.362322 9.211000 11.165099 46 H 5.407514 4.681472 4.687156 6.078936 9.574619 47 H 9.740699 8.542524 8.813435 10.690448 13.293830 48 H 7.737337 6.977535 6.755378 8.162068 12.009007 41 42 43 44 45 41 H 0.000000 42 H 6.042030 0.000000 43 H 10.422133 7.509665 0.000000 44 H 5.473246 4.164447 9.284224 0.000000 45 H 11.576965 9.168717 2.217596 10.168296 0.000000 46 H 8.515177 8.369219 4.798170 8.110239 4.296964 47 H 13.152774 11.223690 4.673013 11.555618 2.455545 48 H 10.572277 10.600280 6.336225 9.806952 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935860 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4834763538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1461 487. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000653 -0.000004531 -0.000002123 2 9 -0.000000472 -0.000003183 -0.000002504 3 9 0.000000403 0.000002257 -0.000003288 4 8 0.000000206 0.000001915 0.000000701 5 7 -0.000000194 -0.000001559 0.000003211 6 7 -0.000000078 -0.000000362 -0.000001124 7 7 -0.000000173 0.000000100 0.000004379 8 7 -0.000000229 -0.000001412 0.000005146 9 7 0.000000420 0.000003268 0.000003462 10 6 0.000000202 0.000000091 -0.000000398 11 6 -0.000000041 -0.000000450 -0.000002614 12 6 -0.000000329 -0.000001822 0.000001332 13 6 -0.000000005 0.000000642 -0.000001384 14 6 0.000000359 0.000001569 -0.000004233 15 6 -0.000000082 -0.000001490 -0.000001975 16 6 -0.000000107 -0.000001024 -0.000002135 17 6 0.000000475 0.000002909 -0.000000939 18 6 -0.000000278 -0.000001716 -0.000000669 19 6 0.000000060 -0.000000485 -0.000002877 20 6 0.000000507 0.000003467 -0.000001674 21 6 -0.000000573 -0.000002962 0.000003215 22 6 -0.000000539 -0.000004003 -0.000001063 23 6 0.000000363 0.000001795 -0.000002735 24 6 -0.000000068 -0.000000652 0.000000262 25 6 -0.000000297 0.000000201 0.000005754 26 6 -0.000000253 -0.000001978 0.000000764 27 6 0.000000274 0.000001782 0.000000446 28 6 -0.000000197 -0.000001009 0.000001592 29 6 0.000000450 0.000002785 0.000001514 30 6 0.000000192 0.000001374 0.000001804 31 6 0.000000120 0.000002614 0.000002971 32 1 -0.000000136 -0.000001837 -0.000003623 33 1 -0.000000365 -0.000002111 0.000002113 34 1 -0.000000527 -0.000003614 0.000000408 35 1 0.000000535 0.000002977 -0.000003220 36 1 0.000000467 0.000002347 -0.000004687 37 1 0.000000303 0.000001187 -0.000005735 38 1 0.000000315 0.000002124 0.000002263 39 1 0.000000653 0.000004220 -0.000000215 40 1 -0.000000190 -0.000001847 -0.000003674 41 1 0.000000823 0.000005214 -0.000001464 42 1 -0.000000712 -0.000004305 0.000002447 43 1 -0.000000753 -0.000005440 -0.000000848 44 1 0.000000037 0.000001399 0.000007020 45 1 -0.000000599 -0.000003853 0.000000528 46 1 0.000000418 0.000002797 0.000000180 47 1 -0.000000361 -0.000002031 0.000002013 48 1 0.000000631 0.000004642 0.000001676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007020 RMS 0.000002227 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 0.000000045 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 25 DE= 2.64D-11 DEPred=-4.71D-12 R=-5.60D+00 Trust test=-5.60D+00 RLast= 2.95D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 0 0 0 Eigenvalues --- 0.00107 0.00222 0.00284 0.00463 0.00521 Eigenvalues --- 0.00608 0.00991 0.01325 0.01462 0.01510 Eigenvalues --- 0.01651 0.01802 0.01883 0.02030 0.02042 Eigenvalues --- 0.02115 0.02123 0.02133 0.02152 0.02171 Eigenvalues --- 0.02173 0.02193 0.02208 0.02212 0.02234 Eigenvalues --- 0.02239 0.02258 0.02265 0.02273 0.02356 Eigenvalues --- 0.02425 0.02460 0.02853 0.03429 0.03901 Eigenvalues --- 0.04458 0.04838 0.05033 0.05424 0.05636 Eigenvalues --- 0.05670 0.05805 0.05971 0.06171 0.06960 Eigenvalues --- 0.07675 0.08036 0.08262 0.09296 0.12336 Eigenvalues --- 0.14798 0.15685 0.15951 0.15984 0.15998 Eigenvalues --- 0.16000 0.16004 0.16004 0.16009 0.16019 Eigenvalues --- 0.16032 0.16049 0.16130 0.16288 0.17295 Eigenvalues --- 0.17525 0.19340 0.19550 0.21228 0.22040 Eigenvalues --- 0.22555 0.22941 0.23368 0.23441 0.23819 Eigenvalues --- 0.24145 0.24218 0.24766 0.24949 0.24992 Eigenvalues --- 0.25024 0.25188 0.25618 0.26003 0.27099 Eigenvalues --- 0.27998 0.28451 0.29453 0.30141 0.30626 Eigenvalues --- 0.32339 0.33372 0.34003 0.34313 0.34399 Eigenvalues --- 0.34496 0.34577 0.34686 0.34924 0.35284 Eigenvalues --- 0.35375 0.35396 0.35475 0.35558 0.35654 Eigenvalues --- 0.35750 0.35897 0.35969 0.36112 0.36462 Eigenvalues --- 0.36944 0.41469 0.41895 0.42203 0.42305 Eigenvalues --- 0.43119 0.43541 0.45052 0.45195 0.46214 Eigenvalues --- 0.46691 0.46959 0.47049 0.47391 0.47716 Eigenvalues --- 0.48023 0.48569 0.49115 0.50712 0.51610 Eigenvalues --- 0.52217 0.53228 0.54538 0.55411 0.58600 Eigenvalues --- 0.62125 0.63873 1.22267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.10103232D-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= 1.07170636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000693 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 -0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 -0.00000 0.00000 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2.10452 A59 2.25044 -0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A62 2.13043 0.00000 0.00000 0.00000 0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A65 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 -0.00000 0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 0.00000 0.00000 0.00000 0.00000 2.15176 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A71 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A72 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A73 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A74 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A75 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A77 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A78 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A79 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A80 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A81 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A82 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A83 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A84 3.14171 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14211 0.00000 0.00000 0.00000 0.00000 3.14212 D1 0.00785 0.00000 0.00000 0.00000 0.00000 0.00786 D2 -3.12824 0.00000 0.00000 0.00000 0.00000 -3.12823 D3 -0.00655 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D4 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D5 -2.87460 -0.00000 0.00000 0.00000 0.00000 -2.87460 D6 -0.79952 0.00000 0.00000 0.00000 0.00000 -0.79952 D7 1.32430 0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.00384 0.00000 0.00000 0.00000 0.00000 3.00384 D9 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D10 -1.03696 0.00000 0.00000 -0.00000 -0.00000 -1.03696 D11 1.04758 0.00000 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0.00000 0.00000 1.25236 D48 -3.05222 -0.00000 0.00000 0.00000 0.00000 -3.05222 D49 0.07956 -0.00000 0.00000 -0.00000 -0.00000 0.07956 D50 1.17703 0.00000 0.00000 0.00000 0.00000 1.17703 D51 -1.97438 0.00000 0.00000 0.00000 0.00000 -1.97438 D52 -0.94643 -0.00000 0.00000 0.00000 0.00000 -0.94643 D53 2.18535 -0.00000 0.00000 -0.00000 -0.00000 2.18535 D54 1.11811 0.00000 0.00000 0.00000 0.00000 1.11811 D55 -0.98015 0.00000 0.00000 0.00000 0.00000 -0.98015 D56 -3.07399 0.00000 0.00000 0.00000 0.00000 -3.07399 D57 -1.06576 -0.00000 0.00000 0.00000 0.00000 -1.06576 D58 3.11916 -0.00000 0.00000 0.00000 0.00000 3.11916 D59 1.02533 -0.00000 0.00000 0.00000 0.00000 1.02533 D60 -3.13083 0.00000 0.00000 0.00000 0.00000 -3.13082 D61 1.05410 0.00000 0.00000 0.00000 0.00000 1.05410 D62 -1.03974 0.00000 0.00000 0.00000 0.00000 -1.03973 D63 1.78194 0.00000 0.00000 -0.00000 -0.00000 1.78194 D64 -1.35350 0.00000 0.00000 -0.00000 -0.00000 -1.35350 D65 -2.32867 -0.00000 0.00000 -0.00000 -0.00000 -2.32867 D66 0.81908 -0.00000 0.00000 -0.00000 -0.00000 0.81908 D67 -0.24601 -0.00000 0.00000 -0.00000 -0.00000 -0.24601 D68 2.90174 -0.00000 0.00000 -0.00000 -0.00000 2.90174 D69 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D70 3.12891 -0.00000 0.00000 -0.00000 -0.00000 3.12890 D71 -3.13165 0.00000 0.00000 0.00000 0.00000 -3.13165 D72 -0.00331 -0.00000 0.00000 0.00000 0.00000 -0.00331 D73 -3.13168 0.00000 0.00000 0.00000 0.00000 -3.13168 D74 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D75 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D76 -3.13463 -0.00000 0.00000 -0.00000 -0.00000 -3.13463 D77 3.13237 -0.00000 0.00000 -0.00000 -0.00000 3.13237 D78 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D79 0.00380 0.00000 0.00000 -0.00000 -0.00000 0.00380 D80 -3.13548 0.00000 0.00000 0.00000 0.00000 -3.13548 D81 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D82 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D83 3.13640 0.00000 0.00000 0.00000 0.00000 3.13640 D84 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D85 0.00440 0.00000 0.00000 0.00000 0.00000 0.00440 D86 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D87 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D88 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D89 -3.13724 -0.00000 0.00000 -0.00000 -0.00000 -3.13724 D90 0.00403 -0.00000 0.00000 -0.00000 -0.00000 0.00403 D91 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D92 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D93 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D94 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D95 -0.00286 -0.00000 0.00000 -0.00000 -0.00000 -0.00286 D96 3.13758 0.00000 0.00000 -0.00000 -0.00000 3.13758 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14100 D101 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D102 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D103 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.751207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756764 -1.463338 2.590224 2 9 0 -3.559241 -1.032235 1.725580 3 9 0 -6.951382 -0.992164 -1.509295 4 8 0 -0.808940 0.390009 -1.203139 5 7 0 -2.248179 1.997367 0.860095 6 7 0 1.598800 -1.026099 0.197812 7 7 0 -2.025975 2.787792 -0.225279 8 7 0 -3.928461 3.412569 0.843224 9 7 0 8.788620 0.601337 -1.730264 10 6 0 -1.522582 -0.148614 -0.111012 11 6 0 -0.843424 -1.504853 0.246837 12 6 0 -1.420193 0.829669 1.081706 13 6 0 -2.986389 -0.387953 -0.484412 14 6 0 -0.758666 -2.413168 -0.975004 15 6 0 0.514968 -1.314132 0.856840 16 6 0 -3.938974 -0.816874 0.439990 17 6 0 -3.441778 -0.172459 -1.786962 18 6 0 2.686995 -0.897979 1.032973 19 6 0 -5.272552 -1.026806 0.130727 20 6 0 -4.769491 -0.370994 -2.151261 21 6 0 -3.388888 2.375584 1.466478 22 6 0 2.413391 -1.098338 2.367221 23 6 0 -5.663611 -0.796054 -1.180328 24 6 0 3.994997 -0.576526 0.459340 25 6 0 -3.062770 3.616441 -0.179610 26 6 0 5.137468 -0.439740 1.264464 27 6 0 4.124787 -0.398461 -0.927108 28 6 0 6.368047 -0.137394 0.709297 29 6 0 5.351208 -0.096005 -1.494300 30 6 0 6.486144 0.037162 -0.679485 31 6 0 7.750333 0.347194 -1.256329 32 1 0 -1.484369 -1.973050 1.002719 33 1 0 -0.378954 1.148510 1.184844 34 1 0 -1.743001 0.371847 2.017648 35 1 0 -0.114838 -1.967043 -1.734301 36 1 0 -1.749481 -2.572392 -1.408158 37 1 0 -0.344345 -3.385414 -0.699409 38 1 0 -1.062429 1.327938 -1.271245 39 1 0 -2.720111 0.155197 -2.527648 40 1 0 -5.976214 -1.355157 0.885317 41 1 0 -5.111545 -0.201557 -3.165480 42 1 0 -3.769936 1.876584 2.347006 43 1 0 3.086807 -1.061554 3.211687 44 1 0 -3.185818 4.400339 -0.913682 45 1 0 5.065973 -0.571322 2.339734 46 1 0 3.243800 -0.501670 -1.551118 47 1 0 7.244012 -0.034491 1.340904 48 1 0 5.441022 0.039114 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422822 0.000000 3 F 8.743201 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898930 3.412687 6.055693 2.985288 0.000000 6 N 2.573682 5.379545 8.719001 3.124938 4.937532 7 N 5.808855 4.555147 6.340063 2.861250 1.360949 8 N 6.984112 4.546555 5.837300 4.801551 2.196913 9 N 9.350947 12.925985 15.822001 9.614347 11.422337 10 C 3.771021 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128212 6.376049 2.386235 3.822953 12 C 3.503235 2.908056 6.373885 2.405711 1.448513 13 C 4.961959 2.372198 4.139641 2.421379 2.835913 14 C 3.988679 4.128359 6.376083 2.812893 5.003904 15 C 1.756516 4.175327 7.838918 2.983344 4.312890 16 C 5.204938 1.357689 3.592358 3.735446 3.309868 17 C 6.201120 3.618143 3.614738 2.754825 3.624877 18 C 2.543709 6.285952 9.968466 4.345189 5.724409 19 C 6.526281 2.340731 2.347198 4.869332 4.338713 20 C 7.363043 4.114832 2.357672 4.142949 4.586329 21 C 5.760778 3.421898 5.734833 4.210166 1.346093 22 C 1.710956 6.007363 10.135957 5.034487 5.795262 23 C 7.475530 3.595616 1.343515 4.997509 4.861245 24 C 3.976589 7.673170 11.129757 5.174537 6.764819 25 C 6.932891 5.048407 6.174836 4.066599 2.089484 26 C 4.689985 8.729056 12.415281 6.491326 7.787861 27 C 4.984894 8.153693 11.107337 5.003952 7.039090 28 C 6.064859 10.019213 13.529966 7.446120 8.878024 29 C 6.297766 9.520517 12.335195 6.186146 8.226547 30 C 6.765227 10.384494 13.502415 7.322361 9.083013 31 C 8.184376 11.777142 14.764765 8.559545 10.352419 32 H 2.793323 2.390137 6.095948 3.302432 4.045734 33 H 3.175957 3.893876 7.418738 2.542180 2.078467 34 H 3.153502 2.314190 6.436387 3.353546 2.058507 35 H 4.440149 4.970770 6.909366 2.513882 5.196016 36 H 4.847507 3.932890 5.437565 3.114878 5.126048 37 H 3.965918 4.664073 7.073647 3.837109 5.918696 38 H 5.100159 4.559106 6.333980 0.973964 2.529180 39 H 6.395384 4.494895 4.500793 2.337100 3.884986 40 H 6.946323 2.579163 2.610916 5.840203 5.013811 41 H 8.316085 5.198282 2.598655 4.765831 5.407345 42 H 5.630741 2.981910 5.763885 4.856020 2.131018 43 H 2.444739 6.810237 11.093139 6.064204 6.584001 44 H 7.886953 6.051282 6.604038 4.670770 3.130452 45 H 4.407689 8.659327 12.625726 6.927533 7.892042 46 H 4.925533 7.569651 10.207059 4.164238 6.497767 47 H 6.759201 10.856046 14.510340 8.455908 9.719121 48 H 7.127218 10.028923 12.480147 6.406671 8.643146 6 7 8 9 10 6 N 0.000000 7 N 5.278614 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619680 11.135575 13.275918 0.000000 10 C 3.257051 2.981433 4.402368 10.464477 0.000000 11 C 2.489190 4.477513 5.835595 10.055905 1.558427 12 C 3.652324 2.430931 3.608276 10.591467 1.545994 13 C 4.679383 3.327897 4.134499 11.881989 1.529523 14 C 2.976089 5.405381 6.876973 10.040335 2.541309 15 C 1.300759 4.945013 6.487369 8.877806 2.539051 16 C 5.547015 4.134703 4.248635 12.988956 2.566929 17 C 5.484110 3.634067 4.472937 12.254983 2.548076 18 C 1.377707 6.113934 7.898170 6.863909 4.426148 19 C 6.871680 5.021769 4.692791 14.276929 3.859007 20 C 6.819270 4.605890 4.897920 13.599450 3.841157 21 C 6.169117 2.211219 1.324735 12.714512 3.513282 22 C 2.318429 6.444458 7.930318 7.766712 4.747157 23 C 7.395594 5.195043 4.981769 14.530042 4.325591 24 C 2.451993 6.931049 8.879270 5.400050 5.563460 25 C 6.589831 1.328039 1.355423 12.326834 4.068479 26 C 3.742156 7.996950 9.859452 4.835612 6.806831 27 C 2.835486 6.962518 9.083657 4.836941 5.711498 28 C 4.878230 8.938107 10.892119 3.515160 7.933162 29 C 4.220057 8.021816 10.192466 3.515361 7.011793 30 C 5.078022 8.957033 11.053326 2.593033 8.031026 31 C 6.468525 10.128958 12.255565 1.169291 9.356523 32 H 3.324233 4.946406 5.916412 10.937594 2.137855 33 H 3.100754 2.718156 4.223940 9.635438 2.160940 34 H 4.053849 3.308714 3.924475 11.180991 2.202421 35 H 2.748634 5.342101 7.080083 9.266507 2.814870 36 H 4.022580 5.496110 6.755474 11.010354 2.758400 37 H 3.185465 6.415695 7.838251 10.018378 3.494471 38 H 3.844705 2.038048 4.126840 9.888468 1.933413 39 H 5.241812 3.565570 4.840802 11.544945 2.714131 40 H 7.613264 5.831110 5.189054 15.121820 4.720515 41 H 7.551181 5.205932 5.525514 13.997109 4.713091 42 H 6.470544 3.238572 2.155398 13.265282 3.897933 43 H 3.361379 7.264347 8.651092 7.726497 5.755020 44 H 7.319442 2.102247 2.148005 12.589138 4.909543 45 H 4.100725 8.255826 9.950416 5.638981 7.042294 46 H 2.457602 6.352082 8.514427 5.656301 4.991688 47 H 5.844515 9.815848 11.702737 3.496021 8.886746 48 H 4.851997 8.294289 10.526037 3.496103 7.386420 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050397 0.000000 15 C 1.501235 2.896774 3.862159 2.487103 0.000000 16 C 3.176957 3.076875 1.394959 3.829454 4.500959 17 C 3.558519 3.649702 1.396586 3.588752 4.893766 18 C 3.667446 4.456023 5.894902 4.266187 2.218537 19 C 4.456365 4.380814 2.452156 4.849722 5.839965 20 C 4.738198 4.807439 2.440928 4.651964 6.153349 21 C 4.798407 2.532521 3.406628 5.984233 5.406085 22 C 3.907445 4.479524 6.147689 4.791784 2.435534 23 C 5.076751 5.076058 2.796134 5.168723 6.526355 24 C 4.931253 5.629299 7.047409 5.294139 3.579479 25 C 5.597768 3.472041 4.016703 6.503670 6.179400 26 C 6.159634 6.681895 8.310132 6.608633 4.722099 27 C 5.223539 6.024155 7.124950 5.282940 4.129372 28 C 7.354531 7.856882 9.433621 7.668512 5.972019 29 C 6.587099 7.303735 8.403608 6.555111 5.513702 30 C 7.547082 8.138798 9.484074 7.653675 6.311991 31 C 8.918645 9.476167 10.789508 8.949961 7.718548 32 H 1.096073 2.804567 2.641999 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182664 2.640320 34 H 2.732584 1.090777 2.895447 4.204901 3.047692 35 H 2.160871 4.177971 3.507357 1.090905 2.745353 36 H 2.167854 4.228696 2.674887 1.093018 3.441100 37 H 2.163555 4.700717 4.001424 1.092189 2.729568 38 H 3.221372 2.431593 2.695368 3.765090 3.741318 39 H 3.738381 3.895143 2.130899 3.585312 4.907079 40 H 5.174515 5.056616 3.427929 5.639414 6.491375 41 H 5.617771 5.720847 3.426245 5.351351 7.005322 42 H 4.940577 2.866759 3.709313 6.205277 5.546320 43 H 4.943032 5.331660 7.141330 5.843194 3.496206 44 H 6.457934 4.455187 4.811630 7.233167 7.034611 45 H 6.338191 6.753944 8.535219 6.950275 4.843799 46 H 4.576507 5.518791 6.321870 4.472747 3.728925 47 H 8.292500 8.711051 10.397972 8.663971 6.866719 48 H 7.056636 7.811194 8.691437 6.854522 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652945 6.785299 0.000000 19 C 1.384971 2.785529 8.011557 0.000000 20 C 2.757381 1.391025 8.125039 2.427062 0.000000 21 C 3.398244 4.132819 6.915237 4.112017 4.747398 22 C 6.644245 7.238612 1.376670 8.005045 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937634 7.779124 1.463986 9.284299 9.147335 25 C 4.561350 4.133158 7.410138 5.151620 4.764445 26 C 9.121611 9.109671 2.503675 10.488018 10.479492 27 C 8.189522 7.618618 2.481668 9.477543 8.978168 28 C 10.332904 10.122511 3.772718 11.688856 11.501397 29 C 9.516754 8.798188 3.758763 10.787557 10.145727 30 C 10.519777 9.991701 4.270894 11.834501 11.358788 31 C 11.868970 11.216727 5.694624 13.168422 12.572299 32 H 2.771010 3.854335 4.307780 4.000760 4.827650 33 H 4.134161 4.467380 3.689340 5.458065 5.719730 34 H 2.953703 4.202043 4.712421 4.239626 5.204926 35 H 4.546916 3.780454 4.080560 5.564565 4.938322 36 H 3.360264 2.960918 5.333395 4.143553 3.810356 37 H 4.562563 4.593467 4.286899 5.526244 5.547659 38 H 3.975306 2.859801 4.931765 5.023493 4.171704 39 H 3.352227 1.084794 6.559268 3.870277 2.149070 40 H 2.153697 3.868231 8.676521 1.082756 3.412560 41 H 3.840957 2.165474 8.884213 3.401755 1.083674 42 H 3.304542 4.625576 7.149604 3.949610 5.126902 43 H 7.556704 8.270394 2.221127 8.909120 9.537270 44 H 5.442333 4.662470 8.145648 5.907551 5.177378 45 H 9.206433 9.464172 2.733837 10.581696 10.814136 46 H 7.460302 6.697832 2.672942 8.696702 8.036796 47 H 11.246464 11.135021 4.648315 12.614024 12.515299 48 H 9.887336 8.919499 4.628504 11.099321 10.227202 21 22 23 24 25 21 C 0.000000 22 C 6.822458 0.000000 23 C 4.715849 8.826916 0.000000 24 C 8.015675 2.532543 9.799256 0.000000 25 C 2.087027 7.661843 5.218804 8.234155 0.000000 26 C 8.981403 3.011713 11.080039 1.404342 9.261849 27 C 8.359420 3.777738 9.799742 1.403848 8.266751 28 C 10.103771 4.394477 12.196939 2.426249 10.189296 29 C 9.553232 4.954471 11.041508 2.426297 9.290086 30 C 10.372543 5.211439 12.188587 2.807018 10.209940 31 C 11.645183 6.610796 13.462789 4.230760 11.347709 32 H 4.769999 4.221317 4.859741 5.680580 5.927197 33 H 3.262627 3.774061 6.107616 4.757474 3.892979 34 H 2.650980 4.422584 5.192516 6.020993 4.134867 35 H 6.310531 4.895822 5.697981 4.861722 6.502512 36 H 5.952617 5.809977 4.304381 6.361608 6.444820 37 H 6.866543 4.715935 5.935542 5.297399 7.529010 38 H 3.742339 5.586284 5.068578 5.674457 3.229594 39 H 4.618488 7.203051 3.374069 7.385810 4.196536 40 H 4.577164 8.523349 2.162685 10.010633 5.859950 41 H 5.573530 9.382945 2.144536 9.808620 5.262129 42 H 1.081447 6.861786 4.813635 8.359140 3.148170 43 H 7.536200 1.080725 9.794392 2.938618 8.438118 44 H 3.131458 8.505935 5.763078 8.844122 1.080972 45 H 8.996195 2.704569 11.294482 2.164001 9.484773 46 H 7.834350 4.049564 8.919984 2.147520 7.655893 47 H 10.903339 5.051731 13.173584 3.409847 11.039521 48 H 9.984781 5.899787 11.222006 3.410148 9.529516 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741061 5.209333 6.884891 6.446812 7.200027 34 H 6.968989 6.610287 8.231660 7.929721 8.666336 35 H 6.237945 4.591996 7.165654 5.782391 6.978714 36 H 7.689030 6.282071 8.735394 7.520618 8.669848 37 H 6.525647 5.380230 7.588828 6.625058 7.640027 38 H 6.927714 5.477782 7.828264 6.573591 7.680966 39 H 8.745033 7.051305 9.651842 8.141075 9.390675 40 H 11.157763 10.306812 12.405431 11.642961 12.637149 41 H 11.167963 9.505730 12.116066 10.595904 11.863539 42 H 9.267097 8.844337 10.465032 10.091680 10.850360 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871564 8.744920 10.700534 9.666181 10.613153 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525652 3.316512 0.000000 34 H 10.042058 2.568173 1.776905 0.000000 35 H 8.212494 3.060543 4.277597 4.711522 0.000000 36 H 9.939492 2.498364 4.737839 4.517159 1.773380 37 H 8.931200 2.488305 4.909998 4.843102 1.770721 38 H 8.867178 4.030566 2.555720 3.492006 3.459660 39 H 10.549090 4.303485 4.500032 4.654181 3.452643 40 H 13.996526 4.535664 6.139005 4.710075 6.449227 41 H 13.014372 5.802454 6.568517 6.208115 5.489289 42 H 12.167155 4.674464 3.657796 2.545815 6.692553 43 H 6.610311 5.158102 4.583010 5.177588 5.960976 44 H 11.668110 6.869325 4.780867 5.186826 7.116733 45 H 4.580516 6.830771 5.825704 6.881529 6.736958 46 H 4.595249 5.571590 4.830417 6.194135 3.668967 47 H 2.673512 8.947458 7.715793 9.021613 8.206358 48 H 2.673172 8.046936 7.012823 8.528802 5.965378 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104049 4.639250 2.387841 0.000000 40 H 4.960540 6.192838 5.999587 4.952950 0.000000 41 H 4.473534 6.240564 4.724703 2.500611 4.299698 42 H 6.162538 6.978820 4.552290 5.275184 4.177122 43 H 6.856770 5.698228 6.559155 8.254741 9.361440 44 H 7.136284 8.290828 3.751838 4.565415 6.644430 45 H 8.031276 6.813740 7.362314 9.210991 11.165108 46 H 5.407512 4.681471 4.687152 6.078924 9.574618 47 H 9.740698 8.542525 8.813427 10.690436 13.293837 48 H 7.737335 6.977535 6.755374 8.162054 12.009005 41 42 43 44 45 41 H 0.000000 42 H 6.042026 0.000000 43 H 10.422132 7.509677 0.000000 44 H 5.473250 4.164447 9.284222 0.000000 45 H 11.576959 9.168729 2.217595 10.168293 0.000000 46 H 8.515164 8.369227 4.798170 8.110241 4.296964 47 H 13.152764 11.223702 4.673012 11.555615 2.455545 48 H 10.572260 10.600288 6.336224 9.806953 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935855 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4832615652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2097 121. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 13. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 363 247. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000633 -0.000004428 -0.000002067 2 9 -0.000000380 -0.000003200 -0.000002491 3 9 0.000000364 0.000002255 -0.000003303 4 8 0.000000242 0.000002071 0.000000675 5 7 -0.000000472 -0.000001829 0.000002827 6 7 -0.000000129 -0.000000333 -0.000001087 7 7 0.000000083 0.000000320 0.000004696 8 7 -0.000000498 -0.000001761 0.000004819 9 7 0.000000359 0.000003419 0.000003569 10 6 0.000000078 0.000000030 -0.000000407 11 6 -0.000000074 -0.000000456 -0.000002593 12 6 -0.000000440 -0.000001981 0.000001226 13 6 -0.000000007 0.000000671 -0.000001269 14 6 0.000000336 0.000001575 -0.000004207 15 6 -0.000000097 -0.000001462 -0.000002089 16 6 0.000000008 -0.000000927 -0.000002343 17 6 0.000000520 0.000002894 -0.000000864 18 6 -0.000000346 -0.000001711 -0.000000660 19 6 0.000000005 -0.000000507 -0.000002880 20 6 0.000000581 0.000003481 -0.000001678 21 6 -0.000000162 -0.000002562 0.000003722 22 6 -0.000000514 -0.000004062 -0.000001039 23 6 0.000000341 0.000001751 -0.000002657 24 6 -0.000000118 -0.000000655 0.000000236 25 6 -0.000000216 0.000000191 0.000005773 26 6 -0.000000188 -0.000001984 0.000000815 27 6 0.000000241 0.000001755 0.000000469 28 6 -0.000000175 -0.000000946 0.000001501 29 6 0.000000465 0.000002812 0.000001470 30 6 0.000000192 0.000001501 0.000002021 31 6 0.000000256 0.000002315 0.000002724 32 1 -0.000000177 -0.000001856 -0.000003599 33 1 -0.000000389 -0.000002078 0.000002097 34 1 -0.000000528 -0.000003588 0.000000375 35 1 0.000000526 0.000002958 -0.000003225 36 1 0.000000508 0.000002316 -0.000004690 37 1 0.000000328 0.000001160 -0.000005753 38 1 0.000000311 0.000002117 0.000002198 39 1 0.000000607 0.000004202 -0.000000209 40 1 -0.000000195 -0.000001843 -0.000003681 41 1 0.000000800 0.000005214 -0.000001483 42 1 -0.000000721 -0.000004285 0.000002507 43 1 -0.000000772 -0.000005463 -0.000000834 44 1 0.000000035 0.000001377 0.000006994 45 1 -0.000000604 -0.000003868 0.000000535 46 1 0.000000406 0.000002789 0.000000182 47 1 -0.000000389 -0.000002040 0.000002009 48 1 0.000000632 0.000004650 0.000001667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006994 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000040 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 26 DE= -3.55D-11 DEPred=-3.75D-12 R= 9.46D+00 Trust test= 9.46D+00 RLast= 2.09D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00222 0.00286 0.00465 0.00523 Eigenvalues --- 0.00596 0.00989 0.01327 0.01460 0.01509 Eigenvalues --- 0.01632 0.01802 0.01883 0.02030 0.02042 Eigenvalues --- 0.02115 0.02124 0.02133 0.02152 0.02171 Eigenvalues --- 0.02173 0.02192 0.02208 0.02212 0.02233 Eigenvalues --- 0.02239 0.02258 0.02266 0.02273 0.02356 Eigenvalues --- 0.02416 0.02461 0.02854 0.03459 0.03899 Eigenvalues --- 0.04456 0.04841 0.05033 0.05427 0.05636 Eigenvalues --- 0.05670 0.05814 0.05970 0.06181 0.06967 Eigenvalues --- 0.07692 0.08035 0.08254 0.09295 0.12346 Eigenvalues --- 0.14761 0.15682 0.15941 0.15986 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16021 Eigenvalues --- 0.16033 0.16050 0.16128 0.16293 0.17306 Eigenvalues --- 0.17537 0.19338 0.19603 0.21253 0.22039 Eigenvalues --- 0.22549 0.22946 0.23373 0.23439 0.23812 Eigenvalues --- 0.24149 0.24225 0.24757 0.24946 0.24994 Eigenvalues --- 0.25026 0.25196 0.25625 0.26006 0.27102 Eigenvalues --- 0.28044 0.28416 0.29410 0.30182 0.30652 Eigenvalues --- 0.32341 0.33394 0.33946 0.34333 0.34403 Eigenvalues --- 0.34499 0.34584 0.34688 0.34924 0.35289 Eigenvalues --- 0.35375 0.35394 0.35476 0.35558 0.35654 Eigenvalues --- 0.35759 0.35893 0.35971 0.36150 0.36412 Eigenvalues --- 0.36878 0.41479 0.41926 0.42205 0.42299 Eigenvalues --- 0.43140 0.43570 0.45070 0.45185 0.46174 Eigenvalues --- 0.46691 0.46955 0.47050 0.47396 0.47707 Eigenvalues --- 0.48034 0.48512 0.49171 0.50737 0.51254 Eigenvalues --- 0.52219 0.53230 0.54519 0.55416 0.58667 Eigenvalues --- 0.62128 0.63777 1.22288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.59632332D-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= 1.07073445D-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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 -0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 -0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 -0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 -0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 -0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 -0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 -0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A25 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 -0.00000 0.00000 -0.00000 -0.00000 2.14108 A28 2.11251 0.00000 0.00000 0.00000 0.00000 2.11252 A29 2.02955 0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 -0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 -0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A40 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2.10452 A59 2.25044 0.00000 0.00000 0.00000 0.00000 2.25044 A60 2.06832 -0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A62 2.13043 -0.00000 0.00000 -0.00000 -0.00000 2.13043 A63 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A64 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A65 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A66 2.01609 0.00000 0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 -0.00000 0.00000 -0.00000 -0.00000 2.11531 A68 2.15176 0.00000 0.00000 0.00000 0.00000 2.15176 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A71 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A72 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A73 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A74 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A75 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A76 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A77 2.08973 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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=-3.313996D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756760 -1.463334 2.590221 2 9 0 -3.559234 -1.032240 1.725580 3 9 0 -6.951387 -0.992167 -1.509283 4 8 0 -0.808944 0.390009 -1.203145 5 7 0 -2.248178 1.997367 0.860092 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025974 2.787793 -0.225281 8 7 0 -3.928459 3.412570 0.843223 9 7 0 8.788624 0.601336 -1.730254 10 6 0 -1.522583 -0.148614 -0.111017 11 6 0 -0.843423 -1.504852 0.246831 12 6 0 -1.420192 0.829669 1.081701 13 6 0 -2.986391 -0.387953 -0.484413 14 6 0 -0.758664 -2.413166 -0.975011 15 6 0 0.514968 -1.314130 0.856836 16 6 0 -3.938972 -0.816877 0.439992 17 6 0 -3.441785 -0.172458 -1.786960 18 6 0 2.686994 -0.897978 1.032972 19 6 0 -5.272551 -1.026810 0.130733 20 6 0 -4.769499 -0.370993 -2.151255 21 6 0 -3.388884 2.375587 1.466479 22 6 0 2.413389 -1.098336 2.367220 23 6 0 -5.663615 -0.796056 -1.180320 24 6 0 3.994997 -0.576526 0.459341 25 6 0 -3.062770 3.616441 -0.179611 26 6 0 5.137467 -0.439739 1.264467 27 6 0 4.124789 -0.398463 -0.927107 28 6 0 6.368047 -0.137394 0.709301 29 6 0 5.351211 -0.096008 -1.494297 30 6 0 6.486147 0.037160 -0.679481 31 6 0 7.750336 0.347190 -1.256324 32 1 0 -1.484369 -1.973052 1.002712 33 1 0 -0.378952 1.148510 1.184838 34 1 0 -1.742998 0.371847 2.017644 35 1 0 -0.114836 -1.967038 -1.734307 36 1 0 -1.749478 -2.572391 -1.408166 37 1 0 -0.344341 -3.385411 -0.699416 38 1 0 -1.062432 1.327939 -1.271250 39 1 0 -2.720121 0.155200 -2.527649 40 1 0 -5.976210 -1.355163 0.885325 41 1 0 -5.111556 -0.201555 -3.165473 42 1 0 -3.769930 1.876587 2.347008 43 1 0 3.086803 -1.061552 3.211687 44 1 0 -3.185819 4.400339 -0.913684 45 1 0 5.065971 -0.571319 2.339737 46 1 0 3.243803 -0.501672 -1.551119 47 1 0 7.244011 -0.034491 1.340909 48 1 0 5.441027 0.039110 -2.567059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422811 0.000000 3 F 8.743195 4.687498 0.000000 4 O 4.502881 4.261962 6.303470 0.000000 5 N 4.898924 3.412691 6.055694 2.985288 0.000000 6 N 2.573682 5.379539 8.719003 3.124943 4.937530 7 N 5.808851 4.555151 6.340067 2.861250 1.360949 8 N 6.984105 4.546561 5.837301 4.801549 2.196913 9 N 9.350947 12.925980 15.822010 9.614354 11.422337 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128209 6.376049 2.386236 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961955 2.372198 4.139641 2.421380 2.835914 14 C 3.988681 4.128359 6.376088 2.812892 5.003904 15 C 1.756516 4.175320 7.838917 2.983346 4.312887 16 C 5.204930 1.357689 3.592358 3.735446 3.309871 17 C 6.201118 3.618143 3.614738 2.754826 3.624876 18 C 2.543709 6.285945 9.968466 4.345194 5.724407 19 C 6.526273 2.340731 2.347198 4.869333 4.338715 20 C 7.363040 4.114832 2.357673 4.142950 4.586329 21 C 5.760771 3.421906 5.734837 4.210167 1.346093 22 C 1.710956 6.007353 10.135954 5.034491 5.795258 23 C 7.475524 3.595616 1.343515 4.997510 4.861246 24 C 3.976589 7.673164 11.129760 5.174543 6.764818 25 C 6.932886 5.048413 6.174839 4.066598 2.089484 26 C 4.689985 8.729049 12.415282 6.491332 7.787859 27 C 4.984894 8.153689 11.107344 5.003959 7.039090 28 C 6.064859 10.019206 13.529969 7.446127 8.878022 29 C 6.297766 9.520514 12.335204 6.186153 8.226547 30 C 6.765228 10.384489 13.502421 7.322368 9.083012 31 C 8.184376 11.777137 14.764773 8.559552 10.352419 32 H 2.793324 2.390132 6.095944 3.302433 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153495 2.314190 6.436385 3.353546 2.058506 35 H 4.440151 4.970769 6.909373 2.513880 5.196015 36 H 4.847508 3.932893 5.437572 3.114877 5.126050 37 H 3.965920 4.664071 7.073652 3.837108 5.918696 38 H 5.100160 4.559107 6.333983 0.973964 2.529179 39 H 6.395385 4.494895 4.500793 2.337101 3.884984 40 H 6.946313 2.579163 2.610916 5.840204 5.013814 41 H 8.316083 5.198282 2.598656 4.765832 5.407344 42 H 5.630733 2.981919 5.763888 4.856021 2.131018 43 H 2.444739 6.810227 11.093134 6.064208 6.583996 44 H 7.886948 6.051287 6.604041 4.670768 3.130451 45 H 4.407689 8.659318 12.625725 6.927538 7.892038 46 H 4.925533 7.569648 10.207068 4.164245 6.497768 47 H 6.759201 10.856039 14.510343 8.455914 9.719119 48 H 7.127218 10.028921 12.480158 6.406678 8.643148 6 7 8 9 10 6 N 0.000000 7 N 5.278614 0.000000 8 N 7.118211 2.269691 0.000000 9 N 7.619681 11.135577 13.275919 0.000000 10 C 3.257052 2.981433 4.402368 10.464480 0.000000 11 C 2.489190 4.477513 5.835595 10.055905 1.558428 12 C 3.652322 2.430930 3.608275 10.591466 1.545994 13 C 4.679384 3.327899 4.134499 11.881994 1.529523 14 C 2.976088 5.405381 6.876974 10.040334 2.541310 15 C 1.300759 4.945011 6.487366 8.877806 2.539051 16 C 5.547013 4.134706 4.248638 12.988957 2.566929 17 C 5.484115 3.634068 4.472934 12.254994 2.548076 18 C 1.377707 6.113933 7.898167 6.863909 4.426149 19 C 6.871679 5.021773 4.692794 14.276932 3.859007 20 C 6.819275 4.605892 4.897918 13.599462 3.841157 21 C 6.169115 2.211219 1.324735 12.714510 3.513283 22 C 2.318429 6.444455 7.930313 7.766711 4.747157 23 C 7.395596 5.195047 4.981769 14.530050 4.325591 24 C 2.451993 6.931049 8.879269 5.400050 5.563462 25 C 6.589830 1.328039 1.355423 12.326836 4.068479 26 C 3.742156 7.996949 9.859449 4.835612 6.806833 27 C 2.835486 6.962519 9.083658 4.836941 5.711501 28 C 4.878231 8.938107 10.892118 3.515159 7.933164 29 C 4.220057 8.021819 10.192468 3.515362 7.011796 30 C 5.078022 8.957035 11.053327 2.593033 8.031028 31 C 6.468525 10.128960 12.255566 1.169291 9.356526 32 H 3.324232 4.946407 5.916412 10.937593 2.137855 33 H 3.100751 2.718155 4.223940 9.635435 2.160940 34 H 4.053846 3.308713 3.924474 11.180987 2.202421 35 H 2.748634 5.342100 7.080083 9.266507 2.814870 36 H 4.022580 5.496112 6.755477 11.010353 2.758401 37 H 3.185462 6.415695 7.838252 10.018374 3.494471 38 H 3.844709 2.038048 4.126838 9.888475 1.933413 39 H 5.241819 3.565569 4.840797 11.544959 2.714131 40 H 7.613261 5.831115 5.189059 15.121821 4.720514 41 H 7.551187 5.205934 5.525510 13.997124 4.713092 42 H 6.470541 3.238572 2.155399 13.265278 3.897934 43 H 3.361379 7.264344 8.651086 7.726496 5.755020 44 H 7.319442 2.102247 2.148005 12.589142 4.909542 45 H 4.100725 8.255824 9.950412 5.638980 7.042294 46 H 2.457602 6.352085 8.514429 5.656302 4.991691 47 H 5.844516 9.815847 11.702735 3.496019 8.886747 48 H 4.851997 8.294293 10.526040 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896771 3.862158 2.487103 0.000000 16 C 3.176955 3.076875 1.394959 3.829456 4.500956 17 C 3.558520 3.649701 1.396586 3.588756 4.893768 18 C 3.667446 4.456020 5.894903 4.266187 2.218537 19 C 4.456364 4.380814 2.452156 4.849725 5.839962 20 C 4.738199 4.807438 2.440928 4.651969 6.153350 21 C 4.798408 2.532521 3.406630 5.984236 5.406083 22 C 3.907445 4.479520 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168728 6.526353 24 C 4.931254 5.629297 7.047411 5.294138 3.579479 25 C 5.597767 3.472041 4.016704 6.503670 6.179398 26 C 6.159634 6.681892 8.310134 6.608633 4.722099 27 C 5.223539 6.024154 7.124954 5.282938 4.129372 28 C 7.354531 7.856880 9.433623 7.668510 5.972020 29 C 6.587099 7.303735 8.403613 6.555109 5.513702 30 C 7.547082 8.138797 9.484078 7.653673 6.311991 31 C 8.918645 9.476166 10.789513 8.949959 7.718548 32 H 1.096073 2.804568 2.641997 2.152147 2.110166 33 H 2.852354 1.093836 3.456277 4.182662 2.640317 34 H 2.732583 1.090777 2.895446 4.204901 3.047688 35 H 2.160871 4.177969 3.507360 1.090905 2.745353 36 H 2.167854 4.228698 2.674892 1.093018 3.441100 37 H 2.163555 4.700717 4.001426 1.092189 2.729567 38 H 3.221372 2.431593 2.695369 3.765089 3.741319 39 H 3.738383 3.895142 2.130899 3.585317 4.907083 40 H 5.174513 5.056616 3.427929 5.639416 6.491370 41 H 5.617772 5.720846 3.426245 5.351357 7.005324 42 H 4.940578 2.866759 3.709315 6.205281 5.546317 43 H 4.943032 5.331656 7.141329 5.843194 3.496206 44 H 6.457933 4.455186 4.811630 7.233166 7.034609 45 H 6.338192 6.753941 8.535219 6.950274 4.843799 46 H 4.576507 5.518791 6.321876 4.472745 3.728925 47 H 8.292500 8.711049 10.397974 8.663970 6.866719 48 H 7.056636 7.811194 8.691443 6.854519 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652942 6.785303 0.000000 19 C 1.384971 2.785529 8.011554 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398250 4.132820 6.915233 4.112022 4.747400 22 C 6.644239 7.238613 1.376670 8.005040 8.517014 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937633 7.779130 1.463986 9.284298 9.147341 25 C 4.561354 4.133156 7.410137 5.151624 4.764445 26 C 9.121608 9.109677 2.503675 10.488016 10.479497 27 C 8.189523 7.618627 2.481668 9.477545 8.978177 28 C 10.332903 10.122518 3.772718 11.688855 11.501404 29 C 9.516756 8.798198 3.758763 10.787560 10.145738 30 C 10.519777 9.991710 4.270894 11.834503 11.358797 31 C 11.868971 11.216737 5.694624 13.168424 12.572309 32 H 2.771006 3.854333 4.307780 4.000756 4.827648 33 H 4.134161 4.467380 3.689337 5.458064 5.719730 34 H 2.953701 4.202042 4.712416 4.239625 5.204924 35 H 4.546919 3.780461 4.080560 5.564569 4.938330 36 H 3.360268 2.960924 5.333395 4.143559 3.810363 37 H 4.562565 4.593472 4.286897 5.526247 5.547664 38 H 3.975307 2.859802 4.931768 5.023495 4.171706 39 H 3.352227 1.084794 6.559275 3.870277 2.149070 40 H 2.153697 3.868231 8.676516 1.082756 3.412560 41 H 3.840957 2.165474 8.884218 3.401755 1.083674 42 H 3.304548 4.625577 7.149599 3.949616 5.126903 43 H 7.556698 8.270395 2.221127 8.909113 9.537269 44 H 5.442336 4.662467 8.145647 5.907555 5.177377 45 H 9.206429 9.464176 2.733838 10.581692 10.814139 46 H 7.460304 6.697842 2.672942 8.696705 8.036806 47 H 11.246461 11.135027 4.648315 12.614022 12.515305 48 H 9.887338 8.919511 4.628505 11.099326 10.227215 21 22 23 24 25 21 C 0.000000 22 C 6.822451 0.000000 23 C 4.715853 8.826913 0.000000 24 C 8.015672 2.532543 9.799259 0.000000 25 C 2.087027 7.661839 5.218807 8.234155 0.000000 26 C 8.981399 3.011713 11.080041 1.404342 9.261849 27 C 8.359419 3.777738 9.799748 1.403848 8.266753 28 C 10.103766 4.394477 12.196942 2.426249 10.189296 29 C 9.553232 4.954471 11.041515 2.426297 9.290089 30 C 10.372541 5.211439 12.188593 2.807018 10.209943 31 C 11.645182 6.610796 13.462796 4.230760 11.347712 32 H 4.770002 4.221317 4.859737 5.680579 5.927197 33 H 3.262626 3.774058 6.107616 4.757471 3.892979 34 H 2.650980 4.422578 5.192514 6.020989 4.134866 35 H 6.310532 4.895823 5.697987 4.861722 6.502510 36 H 5.952623 5.809977 4.304387 6.361607 6.444822 37 H 6.866545 4.715935 5.935546 5.297396 7.529010 38 H 3.742339 5.586287 5.068581 5.674462 3.229593 39 H 4.618487 7.203055 3.374069 7.385820 4.196532 40 H 4.577171 8.523341 2.162685 10.010630 5.859955 41 H 5.573530 9.382947 2.144536 9.808628 5.262128 42 H 1.081447 6.861778 4.813638 8.359135 3.148170 43 H 7.536192 1.080725 9.794388 2.938618 8.438114 44 H 3.131458 8.505932 5.763080 8.844123 1.080972 45 H 8.996188 2.704569 11.294482 2.164001 9.484771 46 H 7.834351 4.049564 8.919992 2.147520 7.655896 47 H 10.903334 5.051732 13.173587 3.409847 11.039521 48 H 9.984782 5.899787 11.222015 3.410148 9.529521 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741059 5.209331 6.884888 6.446811 7.200025 34 H 6.968985 6.610285 8.231655 7.929718 8.666333 35 H 6.237946 4.591995 7.165653 5.782390 6.978713 36 H 7.689030 6.282069 8.735393 7.520617 8.669847 37 H 6.525644 5.380225 7.588824 6.625053 7.640023 38 H 6.927719 5.477788 7.828270 6.573598 7.680972 39 H 8.745043 7.051317 9.651852 8.141088 9.390688 40 H 11.157758 10.306812 12.405428 11.642962 12.637148 41 H 11.167971 9.505742 12.116076 10.595918 11.863551 42 H 9.267091 8.844335 10.465026 10.091678 10.850356 43 H 2.895434 4.318185 4.228778 5.310942 5.282414 44 H 9.871564 8.744923 10.700536 9.666185 10.613157 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873383 2.146849 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525650 3.316514 0.000000 34 H 10.042055 2.568175 1.776905 0.000000 35 H 8.212493 3.060543 4.277593 4.711521 0.000000 36 H 9.939490 2.498364 4.737839 4.517162 1.773380 37 H 8.931195 2.488305 4.909995 4.843103 1.770721 38 H 8.867185 4.030567 2.555720 3.492006 3.459658 39 H 10.549104 4.303485 4.500032 4.654179 3.452651 40 H 13.996526 4.535659 6.139005 4.710073 6.449231 41 H 13.014386 5.802452 6.568517 6.208113 5.489297 42 H 12.167151 4.674467 3.657795 2.545815 6.692556 43 H 6.610311 5.158102 4.583007 5.177582 5.960977 44 H 11.668115 6.869324 4.780867 5.186826 7.116731 45 H 4.580516 6.830771 5.825701 6.881523 6.736959 46 H 4.595248 5.571590 4.830416 6.194133 3.668966 47 H 2.673512 8.947458 7.715790 9.021608 8.206358 48 H 2.673172 8.046935 7.012821 8.528800 5.965377 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104053 4.639256 2.387841 0.000000 40 H 4.960546 6.192840 5.999589 4.952950 0.000000 41 H 4.473540 6.240570 4.724705 2.500611 4.299698 42 H 6.162546 6.978824 4.552291 5.275183 4.177129 43 H 6.856770 5.698228 6.559157 8.254746 9.361430 44 H 7.136285 8.290827 3.751836 4.565409 6.644436 45 H 8.031276 6.813738 7.362318 9.210998 11.165101 46 H 5.407510 4.681466 4.687159 6.078937 9.574620 47 H 9.740698 8.542521 8.813432 10.690446 13.293832 48 H 7.737334 6.977529 6.755382 8.162068 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042026 0.000000 43 H 10.422133 7.509668 0.000000 44 H 5.473248 4.164447 9.284219 0.000000 45 H 11.576964 9.168720 2.217595 10.168292 0.000000 46 H 8.515177 8.369227 4.798170 8.110245 4.296964 47 H 13.152773 11.223695 4.673012 11.555616 2.455545 48 H 10.572277 10.600288 6.336224 9.806959 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935859 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4832496525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1622 1423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2825 2504. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000614 -0.000004520 -0.000002168 2 9 -0.000000435 -0.000003176 -0.000002469 3 9 0.000000498 0.000002271 -0.000003281 4 8 0.000000287 0.000001921 0.000000655 5 7 -0.000000230 -0.000001482 0.000003219 6 7 0.000000120 -0.000000278 -0.000001225 7 7 -0.000000109 0.000000162 0.000004292 8 7 -0.000000214 -0.000001525 0.000005218 9 7 0.000000436 0.000003286 0.000003459 10 6 0.000000147 0.000000110 -0.000000420 11 6 -0.000000013 -0.000000465 -0.000002698 12 6 -0.000000290 -0.000001887 0.000001331 13 6 0.000000168 0.000000660 -0.000001285 14 6 0.000000372 0.000001617 -0.000004188 15 6 -0.000000200 -0.000001540 -0.000001779 16 6 -0.000000247 -0.000001048 -0.000002096 17 6 0.000000405 0.000002918 -0.000001087 18 6 -0.000000197 -0.000001715 -0.000000630 19 6 0.000000035 -0.000000485 -0.000002952 20 6 0.000000456 0.000003449 -0.000001636 21 6 -0.000000731 -0.000002901 0.000003260 22 6 -0.000000578 -0.000003998 -0.000001118 23 6 0.000000349 0.000001784 -0.000002693 24 6 -0.000000078 -0.000000653 0.000000258 25 6 -0.000000232 0.000000131 0.000005749 26 6 -0.000000411 -0.000002003 0.000000744 27 6 0.000000215 0.000001748 0.000000615 28 6 -0.000000234 -0.000001027 0.000001786 29 6 0.000000267 0.000002761 0.000001363 30 6 0.000000128 0.000001364 0.000001844 31 6 0.000000422 0.000002665 0.000002830 32 1 -0.000000181 -0.000001842 -0.000003584 33 1 -0.000000345 -0.000002125 0.000002096 34 1 -0.000000549 -0.000003628 0.000000435 35 1 0.000000530 0.000002974 -0.000003225 36 1 0.000000426 0.000002337 -0.000004707 37 1 0.000000308 0.000001169 -0.000005727 38 1 0.000000245 0.000002121 0.000002279 39 1 0.000000668 0.000004228 -0.000000240 40 1 -0.000000168 -0.000001835 -0.000003688 41 1 0.000000840 0.000005213 -0.000001443 42 1 -0.000000694 -0.000004288 0.000002443 43 1 -0.000000810 -0.000005450 -0.000000879 44 1 0.000000043 0.000001405 0.000007006 45 1 -0.000000578 -0.000003851 0.000000494 46 1 0.000000426 0.000002800 0.000000169 47 1 -0.000000312 -0.000002027 0.000002023 48 1 0.000000659 0.000004654 0.000001647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007006 RMS 0.000002227 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 0.000000042 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 27 DE= 7.05D-11 DEPred=-3.31D-12 R=-2.13D+01 Trust test=-2.13D+01 RLast= 2.03D-05 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00220 0.00286 0.00464 0.00525 Eigenvalues --- 0.00592 0.00988 0.01327 0.01458 0.01510 Eigenvalues --- 0.01618 0.01803 0.01884 0.02030 0.02042 Eigenvalues --- 0.02115 0.02124 0.02133 0.02152 0.02171 Eigenvalues --- 0.02173 0.02193 0.02208 0.02212 0.02233 Eigenvalues --- 0.02239 0.02257 0.02265 0.02273 0.02355 Eigenvalues --- 0.02412 0.02460 0.02839 0.03513 0.03909 Eigenvalues --- 0.04469 0.04841 0.05035 0.05429 0.05636 Eigenvalues --- 0.05670 0.05822 0.05982 0.06188 0.06961 Eigenvalues --- 0.07685 0.08043 0.08256 0.09295 0.12341 Eigenvalues --- 0.14720 0.15685 0.15952 0.15987 0.15998 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16023 Eigenvalues --- 0.16033 0.16053 0.16129 0.16281 0.17309 Eigenvalues --- 0.17544 0.19347 0.19576 0.21371 0.22044 Eigenvalues --- 0.22548 0.22965 0.23370 0.23444 0.23835 Eigenvalues --- 0.24147 0.24233 0.24769 0.24949 0.24992 Eigenvalues --- 0.25028 0.25198 0.25638 0.26006 0.27121 Eigenvalues --- 0.28029 0.28372 0.29409 0.30209 0.30695 Eigenvalues --- 0.32348 0.33401 0.33949 0.34323 0.34405 Eigenvalues --- 0.34501 0.34579 0.34675 0.34918 0.35287 Eigenvalues --- 0.35375 0.35402 0.35478 0.35558 0.35654 Eigenvalues --- 0.35750 0.35891 0.35945 0.36182 0.36389 Eigenvalues --- 0.36799 0.41476 0.41982 0.42208 0.42311 Eigenvalues --- 0.43154 0.43598 0.45044 0.45184 0.46148 Eigenvalues --- 0.46691 0.46956 0.47067 0.47407 0.47726 Eigenvalues --- 0.48047 0.48520 0.49252 0.50712 0.51129 Eigenvalues --- 0.52214 0.53230 0.54527 0.55413 0.58730 Eigenvalues --- 0.62127 0.63607 1.22272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.51007109D-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= 1.07304300D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 -0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 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D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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 0.000006 0.000004 NO Predicted change in Energy=-2.927340D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756764 -1.463334 2.590225 2 9 0 -3.559241 -1.032237 1.725579 3 9 0 -6.951381 -0.992166 -1.509296 4 8 0 -0.808940 0.390011 -1.203138 5 7 0 -2.248182 1.997367 0.860097 6 7 0 1.598801 -1.026099 0.197812 7 7 0 -2.025977 2.787794 -0.225276 8 7 0 -3.928464 3.412569 0.843226 9 7 0 8.788622 0.601331 -1.730265 10 6 0 -1.522582 -0.148613 -0.111012 11 6 0 -0.843423 -1.504852 0.246837 12 6 0 -1.420195 0.829670 1.081707 13 6 0 -2.986389 -0.387953 -0.484412 14 6 0 -0.758665 -2.413165 -0.975006 15 6 0 0.514969 -1.314130 0.856840 16 6 0 -3.938974 -0.816875 0.439989 17 6 0 -3.441778 -0.172458 -1.786962 18 6 0 2.686996 -0.897977 1.032972 19 6 0 -5.272552 -1.026808 0.130725 20 6 0 -4.769491 -0.370993 -2.151262 21 6 0 -3.388891 2.375583 1.466480 22 6 0 2.413391 -1.098335 2.367221 23 6 0 -5.663611 -0.796055 -1.180329 24 6 0 3.994998 -0.576526 0.459339 25 6 0 -3.062772 3.616442 -0.179606 26 6 0 5.137468 -0.439736 1.264464 27 6 0 4.124789 -0.398467 -0.927109 28 6 0 6.368048 -0.137392 0.709297 29 6 0 5.351210 -0.096012 -1.494301 30 6 0 6.486146 0.037159 -0.679486 31 6 0 7.750334 0.347189 -1.256331 32 1 0 -1.484368 -1.973050 1.002718 33 1 0 -0.378956 1.148511 1.184847 34 1 0 -1.743003 0.371846 2.017649 35 1 0 -0.114837 -1.967039 -1.734301 36 1 0 -1.749480 -2.572390 -1.408160 37 1 0 -0.344343 -3.385411 -0.699411 38 1 0 -1.062429 1.327940 -1.271242 39 1 0 -2.720111 0.155199 -2.527648 40 1 0 -5.976214 -1.355161 0.885315 41 1 0 -5.111544 -0.201556 -3.165481 42 1 0 -3.769939 1.876581 2.347006 43 1 0 3.086807 -1.061550 3.211687 44 1 0 -3.185820 4.400342 -0.913677 45 1 0 5.065972 -0.571314 2.339735 46 1 0 3.243802 -0.501678 -1.551119 47 1 0 7.244012 -0.034486 1.340904 48 1 0 5.441024 0.039103 -2.567064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422822 0.000000 3 F 8.743201 4.687498 0.000000 4 O 4.502878 4.261963 6.303470 0.000000 5 N 4.898927 3.412688 6.055693 2.985288 0.000000 6 N 2.573683 5.379546 8.719001 3.124939 4.937534 7 N 5.808853 4.555148 6.340064 2.861251 1.360949 8 N 6.984109 4.546556 5.837301 4.801551 2.196913 9 N 9.350947 12.925986 15.822002 9.614349 11.422343 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128212 6.376049 2.386235 3.822953 12 C 3.503233 2.908056 6.373885 2.405711 1.448513 13 C 4.961958 2.372198 4.139640 2.421379 2.835913 14 C 3.988681 4.128359 6.376083 2.812893 5.003904 15 C 1.756516 4.175327 7.838918 2.983344 4.312890 16 C 5.204938 1.357689 3.592358 3.735446 3.309868 17 C 6.201119 3.618143 3.614738 2.754825 3.624877 18 C 2.543710 6.285953 9.968466 4.345189 5.724411 19 C 6.526281 2.340731 2.347198 4.869332 4.338713 20 C 7.363043 4.114832 2.357672 4.142950 4.586329 21 C 5.760776 3.421899 5.734833 4.210166 1.346093 22 C 1.710956 6.007363 10.135957 5.034486 5.795262 23 C 7.475530 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673171 11.129757 5.174538 6.764822 25 C 6.932888 5.048409 6.174838 4.066600 2.089484 26 C 4.689985 8.729057 12.415281 6.491325 7.787862 27 C 4.984894 8.153694 11.107338 5.003955 7.039096 28 C 6.064859 10.019214 13.529966 7.446121 8.878026 29 C 6.297766 9.520519 12.335196 6.186149 8.226553 30 C 6.765228 10.384495 13.502416 7.322362 9.083017 31 C 8.184376 11.777143 14.764766 8.559547 10.352424 32 H 2.793324 2.390137 6.095948 3.302432 4.045734 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153500 2.314190 6.436386 3.353546 2.058507 35 H 4.440150 4.970770 6.909366 2.513881 5.196015 36 H 4.847509 3.932890 5.437565 3.114878 5.126048 37 H 3.965920 4.664072 7.073647 3.837109 5.918696 38 H 5.100157 4.559106 6.333981 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884986 40 H 6.946323 2.579163 2.610916 5.840204 5.013811 41 H 8.316085 5.198283 2.598656 4.765831 5.407345 42 H 5.630739 2.981911 5.763884 4.856020 2.131018 43 H 2.444739 6.810238 11.093139 6.064203 6.584000 44 H 7.886950 6.051284 6.604041 4.670771 3.130451 45 H 4.407689 8.659327 12.625725 6.927531 7.892040 46 H 4.925533 7.569653 10.207061 4.164243 6.497774 47 H 6.759201 10.856047 14.510340 8.455908 9.719122 48 H 7.127218 10.028925 12.480149 6.406675 8.643154 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135580 13.275924 0.000000 10 C 3.257052 2.981433 4.402369 10.464479 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652326 2.430931 3.608276 10.591471 1.545994 13 C 4.679383 3.327898 4.134500 11.881991 1.529523 14 C 2.976088 5.405381 6.876974 10.040333 2.541309 15 C 1.300759 4.945013 6.487369 8.877806 2.539051 16 C 5.547015 4.134704 4.248636 12.988957 2.566929 17 C 5.484111 3.634068 4.472938 12.254985 2.548076 18 C 1.377707 6.113935 7.898172 6.863909 4.426149 19 C 6.871680 5.021770 4.692793 14.276930 3.859007 20 C 6.819271 4.605891 4.897921 13.599451 3.841157 21 C 6.169119 2.211219 1.324735 12.714518 3.513282 22 C 2.318429 6.444457 7.930318 7.766712 4.747157 23 C 7.395594 5.195044 4.981770 14.530043 4.325591 24 C 2.451993 6.931052 8.879273 5.400051 5.563461 25 C 6.589833 1.328040 1.355423 12.326840 4.068480 26 C 3.742156 7.996950 9.859453 4.835612 6.806831 27 C 2.835486 6.962524 9.083664 4.836941 5.711501 28 C 4.878230 8.938108 10.892121 3.515160 7.933163 29 C 4.220057 8.021823 10.192473 3.515361 7.011796 30 C 5.078022 8.957038 11.053331 2.593033 8.031027 31 C 6.468525 10.128963 12.255571 1.169291 9.356525 32 H 3.324233 4.946407 5.916412 10.937593 2.137855 33 H 3.100756 2.718155 4.223939 9.635443 2.160940 34 H 4.053852 3.308713 3.924474 11.180995 2.202421 35 H 2.748633 5.342102 7.080084 9.266505 2.814870 36 H 4.022579 5.496110 6.755475 11.010351 2.758400 37 H 3.185463 6.415696 7.838251 10.018375 3.494471 38 H 3.844706 2.038049 4.126840 9.888471 1.933413 39 H 5.241812 3.565571 4.840803 11.544946 2.714131 40 H 7.613264 5.831111 5.189056 15.121822 4.720515 41 H 7.551181 5.205933 5.525514 13.997110 4.713092 42 H 6.470546 3.238572 2.155399 13.265288 3.897932 43 H 3.361379 7.264345 8.651091 7.726497 5.755020 44 H 7.319444 2.102247 2.148005 12.589144 4.909544 45 H 4.100724 8.255824 9.950414 5.638981 7.042293 46 H 2.457601 6.352090 8.514435 5.656302 4.991692 47 H 5.844515 9.815848 11.702738 3.496021 8.886746 48 H 4.851997 8.294298 10.526046 3.496103 7.386423 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050397 0.000000 15 C 1.501235 2.896774 3.862159 2.487103 0.000000 16 C 3.176957 3.076875 1.394959 3.829454 4.500959 17 C 3.558519 3.649702 1.396586 3.588752 4.893767 18 C 3.667446 4.456025 5.894903 4.266187 2.218537 19 C 4.456365 4.380814 2.452156 4.849722 5.839965 20 C 4.738198 4.807438 2.440928 4.651964 6.153349 21 C 4.798407 2.532521 3.406628 5.984234 5.406086 22 C 3.907445 4.479524 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168723 6.526355 24 C 4.931253 5.629302 7.047410 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681896 8.310132 6.608633 4.722099 27 C 5.223539 6.024160 7.124952 5.282937 4.129372 28 C 7.354531 7.856884 9.433621 7.668511 5.972019 29 C 6.587098 7.303741 8.403610 6.555108 5.513702 30 C 7.547082 8.138802 9.484076 7.653673 6.311991 31 C 8.918645 9.476171 10.789510 8.949959 7.718548 32 H 1.096073 2.804567 2.641999 2.152147 2.110167 33 H 2.852355 1.093836 3.456277 4.182664 2.640320 34 H 2.732584 1.090777 2.895447 4.204901 3.047692 35 H 2.160871 4.177971 3.507357 1.090905 2.745352 36 H 2.167854 4.228696 2.674887 1.093018 3.441100 37 H 2.163555 4.700717 4.001423 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741317 39 H 3.738381 3.895143 2.130899 3.585312 4.907079 40 H 5.174515 5.056616 3.427929 5.639414 6.491375 41 H 5.617771 5.720847 3.426245 5.351351 7.005322 42 H 4.940577 2.866759 3.709312 6.205277 5.546320 43 H 4.943032 5.331660 7.141330 5.843194 3.496206 44 H 6.457935 4.455187 4.811632 7.233168 7.034611 45 H 6.338191 6.753944 8.535218 6.950275 4.843799 46 H 4.576506 5.518798 6.321873 4.472743 3.728925 47 H 8.292500 8.711052 10.397972 8.663971 6.866719 48 H 7.056636 7.811201 8.691439 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652946 6.785299 0.000000 19 C 1.384971 2.785529 8.011557 0.000000 20 C 2.757381 1.391025 8.125039 2.427062 0.000000 21 C 3.398245 4.132819 6.915239 4.112017 4.747399 22 C 6.644245 7.238611 1.376670 8.005046 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937635 7.779125 1.463986 9.284299 9.147335 25 C 4.561352 4.133159 7.410139 5.151622 4.764447 26 C 9.121611 9.109671 2.503675 10.488018 10.479492 27 C 8.189523 7.618620 2.481668 9.477544 8.978169 28 C 10.332905 10.122511 3.772718 11.688857 11.501397 29 C 9.516756 8.798190 3.758763 10.787558 10.145728 30 C 10.519778 9.991703 4.270894 11.834502 11.358788 31 C 11.868972 11.216728 5.694624 13.168423 12.572300 32 H 2.771010 3.854335 4.307780 4.000760 4.827650 33 H 4.134161 4.467380 3.689342 5.458064 5.719730 34 H 2.953702 4.202043 4.712423 4.239626 5.204926 35 H 4.546916 3.780454 4.080559 5.564565 4.938322 36 H 3.360263 2.960918 5.333395 4.143552 3.810356 37 H 4.562563 4.593467 4.286898 5.526244 5.547659 38 H 3.975306 2.859802 4.931765 5.023494 4.171705 39 H 3.352227 1.084794 6.559268 3.870277 2.149070 40 H 2.153697 3.868231 8.676521 1.082756 3.412560 41 H 3.840957 2.165474 8.884213 3.401755 1.083674 42 H 3.304542 4.625575 7.149606 3.949610 5.126901 43 H 7.556704 8.270393 2.221127 8.909120 9.537270 44 H 5.442335 4.662472 8.145649 5.907553 5.177381 45 H 9.206433 9.464171 2.733837 10.581696 10.814135 46 H 7.460304 6.697835 2.672942 8.696703 8.036798 47 H 11.246464 11.135021 4.648315 12.614024 12.515299 48 H 9.887338 8.919501 4.628504 11.099322 10.227204 21 22 23 24 25 21 C 0.000000 22 C 6.822457 0.000000 23 C 4.715850 8.826916 0.000000 24 C 8.015678 2.532543 9.799256 0.000000 25 C 2.087027 7.661842 5.218806 8.234158 0.000000 26 C 8.981405 3.011713 11.080040 1.404342 9.261849 27 C 8.359426 3.777738 9.799743 1.403848 8.266758 28 C 10.103773 4.394477 12.196939 2.426249 10.189298 29 C 9.553239 4.954471 11.041509 2.426297 9.290093 30 C 10.372548 5.211439 12.188588 2.807018 10.209945 31 C 11.645189 6.610796 13.462790 4.230760 11.347715 32 H 4.770000 4.221318 4.859741 5.680580 5.927198 33 H 3.262626 3.774060 6.107616 4.757477 3.892979 34 H 2.650980 4.422584 5.192516 6.020996 4.134866 35 H 6.310531 4.895822 5.697981 4.861720 6.502512 36 H 5.952618 5.809977 4.304381 6.361607 6.444821 37 H 6.866543 4.715936 5.935542 5.297397 7.529011 38 H 3.742339 5.586282 5.068579 5.674458 3.229595 39 H 4.618488 7.203050 3.374069 7.385811 4.196537 40 H 4.577165 8.523349 2.162685 10.010634 5.859952 41 H 5.573530 9.382945 2.144536 9.808620 5.262131 42 H 1.081447 6.861786 4.813634 8.359143 3.148170 43 H 7.536199 1.080725 9.794392 2.938618 8.438116 44 H 3.131458 8.505933 5.763080 8.844124 1.080972 45 H 8.996193 2.704569 11.294482 2.164001 9.484770 46 H 7.834357 4.049564 8.919986 2.147520 7.655902 47 H 10.903340 5.051732 13.173584 3.409847 11.039521 48 H 9.984789 5.899787 11.222007 3.410148 9.529526 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741063 5.209339 6.884893 6.446819 7.200032 34 H 6.968991 6.610292 8.231662 7.929725 8.666340 35 H 6.237944 4.591993 7.165652 5.782388 6.978712 36 H 7.689030 6.282068 8.735393 7.520616 8.669846 37 H 6.525646 5.380225 7.588826 6.625053 7.640024 38 H 6.927713 5.477786 7.828264 6.573596 7.680968 39 H 8.745033 7.051306 9.651842 8.141077 9.390676 40 H 11.157763 10.306813 12.405432 11.642962 12.637150 41 H 11.167963 9.505731 12.116066 10.595905 11.863539 42 H 9.267099 8.844343 10.465035 10.091686 10.850364 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871563 8.744926 10.700535 9.666188 10.613158 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525657 3.316512 0.000000 34 H 10.042062 2.568174 1.776905 0.000000 35 H 8.212492 3.060543 4.277597 4.711522 0.000000 36 H 9.939490 2.498364 4.737839 4.517159 1.773380 37 H 8.931197 2.488305 4.909998 4.843103 1.770721 38 H 8.867181 4.030566 2.555720 3.492005 3.459659 39 H 10.549092 4.303486 4.500033 4.654181 3.452644 40 H 13.996527 4.535664 6.139005 4.710075 6.449227 41 H 13.014373 5.802455 6.568517 6.208114 5.489289 42 H 12.167160 4.674464 3.657795 2.545815 6.692553 43 H 6.610311 5.158103 4.583009 5.177588 5.960976 44 H 11.668116 6.869325 4.780867 5.186826 7.116734 45 H 4.580516 6.830771 5.825703 6.881529 6.736958 46 H 4.595249 5.571590 4.830425 6.194140 3.668963 47 H 2.673512 8.947458 7.715794 9.021614 8.206357 48 H 2.673172 8.046935 7.012830 8.528808 5.965375 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104049 4.639250 2.387841 0.000000 40 H 4.960540 6.192838 5.999588 4.952950 0.000000 41 H 4.473534 6.240564 4.724704 2.500611 4.299698 42 H 6.162538 6.978820 4.552290 5.275183 4.177121 43 H 6.856770 5.698229 6.559152 8.254741 9.361440 44 H 7.136285 8.290829 3.751838 4.565416 6.644432 45 H 8.031277 6.813741 7.362311 9.210990 11.165108 46 H 5.407508 4.681465 4.687159 6.078927 9.574619 47 H 9.740698 8.542524 8.813426 10.690436 13.293837 48 H 7.737332 6.977529 6.755380 8.162056 12.009006 41 42 43 44 45 41 H 0.000000 42 H 6.042025 0.000000 43 H 10.422132 7.509678 0.000000 44 H 5.473253 4.164447 9.284220 0.000000 45 H 11.576958 9.168728 2.217595 10.168290 0.000000 46 H 8.515166 8.369233 4.798170 8.110250 4.296964 47 H 13.152763 11.223704 4.673012 11.555614 2.455545 48 H 10.572262 10.600295 6.336224 9.806963 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935855 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831338057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3420 3125. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3343 2938. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000623 -0.000004435 -0.000002182 2 9 -0.000000400 -0.000003182 -0.000002592 3 9 0.000000405 0.000002265 -0.000003304 4 8 0.000000250 0.000002094 0.000000662 5 7 -0.000000512 -0.000001743 0.000002946 6 7 -0.000000061 -0.000000324 -0.000001150 7 7 0.000000042 0.000000394 0.000004581 8 7 -0.000000530 -0.000001891 0.000005065 9 7 0.000000445 0.000003429 0.000003533 10 6 0.000000084 0.000000070 -0.000000445 11 6 -0.000000006 -0.000000515 -0.000002588 12 6 -0.000000371 -0.000002054 0.000001247 13 6 0.000000064 0.000000666 -0.000001162 14 6 0.000000348 0.000001572 -0.000004193 15 6 -0.000000225 -0.000001490 -0.000001903 16 6 -0.000000064 -0.000000983 -0.000002166 17 6 0.000000452 0.000002915 -0.000001007 18 6 -0.000000201 -0.000001671 -0.000000688 19 6 0.000000043 -0.000000488 -0.000002926 20 6 0.000000552 0.000003469 -0.000001669 21 6 -0.000000323 -0.000002550 0.000003697 22 6 -0.000000591 -0.000004069 -0.000001046 23 6 0.000000318 0.000001739 -0.000002640 24 6 -0.000000072 -0.000000646 0.000000227 25 6 -0.000000008 0.000000147 0.000005598 26 6 -0.000000326 -0.000002004 0.000000745 27 6 0.000000288 0.000001757 0.000000577 28 6 -0.000000198 -0.000000967 0.000001609 29 6 0.000000387 0.000002801 0.000001428 30 6 0.000000189 0.000001495 0.000001943 31 6 0.000000177 0.000002322 0.000002768 32 1 -0.000000190 -0.000001850 -0.000003591 33 1 -0.000000388 -0.000002079 0.000002086 34 1 -0.000000543 -0.000003604 0.000000383 35 1 0.000000525 0.000002961 -0.000003231 36 1 0.000000492 0.000002318 -0.000004693 37 1 0.000000324 0.000001163 -0.000005754 38 1 0.000000290 0.000002118 0.000002196 39 1 0.000000637 0.000004213 -0.000000216 40 1 -0.000000183 -0.000001838 -0.000003686 41 1 0.000000814 0.000005216 -0.000001468 42 1 -0.000000689 -0.000004247 0.000002462 43 1 -0.000000761 -0.000005462 -0.000000814 44 1 0.000000014 0.000001422 0.000006972 45 1 -0.000000584 -0.000003864 0.000000523 46 1 0.000000416 0.000002792 0.000000169 47 1 -0.000000357 -0.000002033 0.000002005 48 1 0.000000651 0.000004650 0.000001691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006972 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000031 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 28 DE= -7.14D-11 DEPred=-2.93D-12 R= 2.44D+01 Trust test= 2.44D+01 RLast= 1.87D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00221 0.00284 0.00467 0.00524 Eigenvalues --- 0.00586 0.00987 0.01327 0.01457 0.01509 Eigenvalues --- 0.01604 0.01803 0.01885 0.02030 0.02042 Eigenvalues --- 0.02115 0.02124 0.02133 0.02152 0.02171 Eigenvalues --- 0.02173 0.02192 0.02208 0.02213 0.02232 Eigenvalues --- 0.02239 0.02258 0.02266 0.02273 0.02356 Eigenvalues --- 0.02407 0.02461 0.02848 0.03540 0.03908 Eigenvalues --- 0.04471 0.04841 0.05036 0.05431 0.05636 Eigenvalues --- 0.05670 0.05830 0.05988 0.06195 0.06968 Eigenvalues --- 0.07706 0.08047 0.08254 0.09296 0.12349 Eigenvalues --- 0.14710 0.15689 0.15948 0.15987 0.15998 Eigenvalues --- 0.16001 0.16004 0.16004 0.16010 0.16024 Eigenvalues --- 0.16034 0.16054 0.16127 0.16288 0.17309 Eigenvalues --- 0.17556 0.19343 0.19604 0.21400 0.22042 Eigenvalues --- 0.22550 0.22953 0.23375 0.23449 0.23835 Eigenvalues --- 0.24153 0.24241 0.24763 0.24945 0.24992 Eigenvalues --- 0.25029 0.25204 0.25638 0.26010 0.27106 Eigenvalues --- 0.28031 0.28328 0.29409 0.30263 0.30748 Eigenvalues --- 0.32348 0.33403 0.33911 0.34331 0.34405 Eigenvalues --- 0.34500 0.34578 0.34665 0.34907 0.35293 Eigenvalues --- 0.35374 0.35399 0.35478 0.35558 0.35653 Eigenvalues --- 0.35744 0.35888 0.35951 0.36189 0.36388 Eigenvalues --- 0.36749 0.41479 0.41944 0.42204 0.42321 Eigenvalues --- 0.43139 0.43617 0.45087 0.45207 0.46133 Eigenvalues --- 0.46696 0.46956 0.47067 0.47415 0.47725 Eigenvalues --- 0.48063 0.48485 0.49282 0.50673 0.51059 Eigenvalues --- 0.52237 0.53231 0.54534 0.55430 0.58806 Eigenvalues --- 0.62122 0.63544 1.22274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.85132077D-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= 1.07329786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000662 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 3.31933 -0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 -0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 -0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 -0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 -0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 -0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 -0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A25 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 -0.00000 0.00000 -0.00000 -0.00000 2.14108 A28 2.11251 0.00000 0.00000 0.00000 0.00000 2.11252 A29 2.02955 0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 -0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A40 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A41 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 -0.00000 0.00000 -0.00000 -0.00000 2.00094 A46 2.08128 0.00000 0.00000 0.00000 0.00000 2.08128 A47 2.20096 -0.00000 0.00000 -0.00000 -0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 0.00000 0.00000 -0.00000 -0.00000 2.11310 A50 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A51 2.06670 -0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A53 2.09407 0.00000 0.00000 -0.00000 -0.00000 2.09407 A54 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A55 2.13616 0.00000 0.00000 0.00000 0.00000 2.13616 A56 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 -0.00000 0.00000 0.00000 0.00000 1.92816 A58 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A59 2.25044 0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A62 2.13043 -0.00000 0.00000 -0.00000 -0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A65 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A66 2.01609 -0.00000 0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 0.00000 0.00000 0.00000 0.00000 2.15176 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A71 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A74 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A77 2.08973 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0.00000 0.00000 0.00000 0.00000 -3.14098 D30 -0.94331 0.00000 0.00000 0.00000 0.00000 -0.94330 D31 1.22473 0.00000 0.00000 0.00000 0.00000 1.22473 D32 -3.01298 -0.00000 0.00000 0.00000 0.00000 -3.01297 D33 -3.00268 0.00000 0.00000 0.00000 0.00000 -3.00268 D34 -0.83465 0.00000 0.00000 0.00000 0.00000 -0.83464 D35 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D36 1.15317 0.00000 0.00000 0.00001 0.00001 1.15317 D37 -2.96198 0.00000 0.00000 0.00001 0.00001 -2.96198 D38 -0.91651 0.00000 0.00000 0.00001 0.00001 -0.91650 D39 1.28329 -0.00000 0.00000 -0.00000 -0.00000 1.28329 D40 -0.80337 -0.00000 0.00000 -0.00000 -0.00000 -0.80337 D41 -2.90442 -0.00000 0.00000 -0.00000 -0.00000 -2.90443 D42 -2.96172 0.00000 0.00000 -0.00000 -0.00000 -2.96172 D43 1.23481 0.00000 0.00000 -0.00000 -0.00000 1.23481 D44 -0.86625 0.00000 0.00000 -0.00000 -0.00000 -0.86625 D45 -0.84311 -0.00000 0.00000 -0.00000 -0.00000 -0.84311 D46 -2.92977 -0.00000 0.00000 -0.00000 -0.00000 -2.92977 D47 1.25236 -0.00000 0.00000 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-0.00000 3.13640 D84 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D85 0.00440 -0.00000 0.00000 -0.00000 -0.00000 0.00440 D86 3.13368 -0.00000 0.00000 -0.00000 -0.00000 3.13368 D87 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D88 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D89 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13724 D90 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D91 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D92 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14126 D93 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D94 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D95 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D96 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D100 3.14100 -0.00000 0.00000 0.00000 0.00000 3.14100 D101 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D102 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D103 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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 0.000007 0.000004 NO Predicted change in Energy=-2.579200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756760 -1.463333 2.590221 2 9 0 -3.559233 -1.032241 1.725580 3 9 0 -6.951387 -0.992168 -1.509280 4 8 0 -0.808944 0.390010 -1.203146 5 7 0 -2.248178 1.997368 0.860091 6 7 0 1.598801 -1.026099 0.197809 7 7 0 -2.025975 2.787794 -0.225282 8 7 0 -3.928460 3.412570 0.843224 9 7 0 8.788625 0.601335 -1.730253 10 6 0 -1.522583 -0.148613 -0.111017 11 6 0 -0.843423 -1.504852 0.246830 12 6 0 -1.420192 0.829670 1.081700 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975013 15 6 0 0.514968 -1.314130 0.856836 16 6 0 -3.938972 -0.816878 0.439992 17 6 0 -3.441786 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130734 20 6 0 -4.769501 -0.370993 -2.151254 21 6 0 -3.388884 2.375587 1.466479 22 6 0 2.413388 -1.098335 2.367220 23 6 0 -5.663616 -0.796057 -1.180318 24 6 0 3.994997 -0.576526 0.459341 25 6 0 -3.062771 3.616442 -0.179611 26 6 0 5.137467 -0.439738 1.264467 27 6 0 4.124790 -0.398464 -0.927107 28 6 0 6.368048 -0.137394 0.709302 29 6 0 5.351212 -0.096009 -1.494297 30 6 0 6.486147 0.037160 -0.679480 31 6 0 7.750337 0.347189 -1.256323 32 1 0 -1.484368 -1.973052 1.002710 33 1 0 -0.378953 1.148511 1.184837 34 1 0 -1.742998 0.371847 2.017643 35 1 0 -0.114834 -1.967037 -1.734307 36 1 0 -1.749477 -2.572390 -1.408168 37 1 0 -0.344340 -3.385410 -0.699418 38 1 0 -1.062433 1.327939 -1.271250 39 1 0 -2.720122 0.155201 -2.527649 40 1 0 -5.976210 -1.355165 0.885327 41 1 0 -5.111558 -0.201555 -3.165471 42 1 0 -3.769930 1.876587 2.347008 43 1 0 3.086803 -1.061551 3.211687 44 1 0 -3.185821 4.400340 -0.913684 45 1 0 5.065970 -0.571319 2.339737 46 1 0 3.243804 -0.501673 -1.551119 47 1 0 7.244011 -0.034490 1.340910 48 1 0 5.441029 0.039108 -2.567059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422809 0.000000 3 F 8.743194 4.687498 0.000000 4 O 4.502882 4.261963 6.303471 0.000000 5 N 4.898924 3.412692 6.055693 2.985288 0.000000 6 N 2.573682 5.379539 8.719004 3.124944 4.937531 7 N 5.808851 4.555152 6.340067 2.861250 1.360949 8 N 6.984104 4.546562 5.837301 4.801549 2.196913 9 N 9.350947 12.925980 15.822012 9.614356 11.422339 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128209 6.376049 2.386236 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961955 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128359 6.376089 2.812892 5.003904 15 C 1.756516 4.175319 7.838917 2.983347 4.312888 16 C 5.204929 1.357689 3.592358 3.735446 3.309871 17 C 6.201118 3.618143 3.614738 2.754826 3.624876 18 C 2.543710 6.285944 9.968467 4.345195 5.724407 19 C 6.526271 2.340731 2.347198 4.869333 4.338715 20 C 7.363039 4.114832 2.357672 4.142951 4.586328 21 C 5.760770 3.421907 5.734836 4.210167 1.346093 22 C 1.710956 6.007352 10.135953 5.034492 5.795258 23 C 7.475523 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673164 11.129760 5.174545 6.764819 25 C 6.932885 5.048414 6.174839 4.066598 2.089484 26 C 4.689985 8.729048 12.415283 6.491333 7.787860 27 C 4.984894 8.153689 11.107345 5.003961 7.039092 28 C 6.064859 10.019205 13.529970 7.446128 8.878023 29 C 6.297766 9.520514 12.335205 6.186155 8.226549 30 C 6.765228 10.384489 13.502423 7.322369 9.083014 31 C 8.184376 11.777137 14.764774 8.559554 10.352420 32 H 2.793324 2.390132 6.095943 3.302433 4.045736 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153494 2.314190 6.436384 3.353546 2.058507 35 H 4.440151 4.970770 6.909375 2.513880 5.196015 36 H 4.847509 3.932894 5.437573 3.114875 5.126050 37 H 3.965921 4.664071 7.073652 3.837108 5.918696 38 H 5.100159 4.559108 6.333983 0.973964 2.529179 39 H 6.395385 4.494895 4.500793 2.337101 3.884983 40 H 6.946312 2.579163 2.610916 5.840204 5.013814 41 H 8.316083 5.198282 2.598656 4.765832 5.407343 42 H 5.630731 2.981920 5.763886 4.856021 2.131018 43 H 2.444739 6.810225 11.093133 6.064209 6.583996 44 H 7.886948 6.051288 6.604042 4.670768 3.130451 45 H 4.407689 8.659317 12.625725 6.927539 7.892038 46 H 4.925533 7.569649 10.207070 4.164247 6.497770 47 H 6.759201 10.856038 14.510343 8.455916 9.719120 48 H 7.127218 10.028921 12.480160 6.406680 8.643150 6 7 8 9 10 6 N 0.000000 7 N 5.278615 0.000000 8 N 7.118212 2.269691 0.000000 9 N 7.619681 11.135579 13.275921 0.000000 10 C 3.257053 2.981433 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835595 10.055905 1.558428 12 C 3.652322 2.430931 3.608275 10.591467 1.545994 13 C 4.679385 3.327900 4.134499 11.881996 1.529523 14 C 2.976088 5.405381 6.876975 10.040334 2.541310 15 C 1.300759 4.945012 6.487366 8.877806 2.539051 16 C 5.547014 4.134707 4.248639 12.988958 2.566929 17 C 5.484116 3.634068 4.472934 12.254996 2.548076 18 C 1.377707 6.113934 7.898168 6.863909 4.426150 19 C 6.871680 5.021774 4.692795 14.276933 3.859007 20 C 6.819276 4.605892 4.897918 13.599465 3.841158 21 C 6.169116 2.211219 1.324735 12.714511 3.513283 22 C 2.318429 6.444455 7.930313 7.766711 4.747157 23 C 7.395597 5.195047 4.981769 14.530052 4.325591 24 C 2.451993 6.931051 8.879269 5.400050 5.563462 25 C 6.589831 1.328039 1.355423 12.326838 4.068479 26 C 3.742156 7.996950 9.859450 4.835612 6.806833 27 C 2.835486 6.962522 9.083660 4.836941 5.711502 28 C 4.878231 8.938109 10.892118 3.515160 7.933165 29 C 4.220057 8.021821 10.192470 3.515362 7.011797 30 C 5.078022 8.957037 11.053328 2.593033 8.031029 31 C 6.468525 10.128962 12.255568 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100751 2.718155 4.223939 9.635436 2.160940 34 H 4.053846 3.308714 3.924474 11.180987 2.202421 35 H 2.748633 5.342100 7.080083 9.266506 2.814870 36 H 4.022579 5.496111 6.755477 11.010352 2.758400 37 H 3.185462 6.415695 7.838252 10.018374 3.494471 38 H 3.844710 2.038048 4.126838 9.888477 1.933413 39 H 5.241821 3.565569 4.840797 11.544962 2.714132 40 H 7.613261 5.831115 5.189060 15.121822 4.720514 41 H 7.551189 5.205933 5.525509 13.997128 4.713092 42 H 6.470541 3.238572 2.155399 13.265279 3.897934 43 H 3.361379 7.264345 8.651085 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589145 4.909542 45 H 4.100725 8.255825 9.950411 5.638980 7.042294 46 H 2.457602 6.352087 8.514432 5.656302 4.991692 47 H 5.844515 9.815848 11.702735 3.496019 8.886748 48 H 4.851997 8.294295 10.526043 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050401 0.000000 15 C 1.501235 2.896771 3.862158 2.487103 0.000000 16 C 3.176955 3.076875 1.394959 3.829457 4.500955 17 C 3.558521 3.649701 1.396586 3.588757 4.893769 18 C 3.667446 4.456021 5.894904 4.266187 2.218537 19 C 4.456364 4.380814 2.452156 4.849726 5.839961 20 C 4.738199 4.807438 2.440928 4.651970 6.153350 21 C 4.798408 2.532521 3.406630 5.984237 5.406083 22 C 3.907445 4.479520 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168728 6.526354 24 C 4.931254 5.629298 7.047412 5.294138 3.579479 25 C 5.597768 3.472041 4.016704 6.503670 6.179399 26 C 6.159634 6.681892 8.310134 6.608632 4.722099 27 C 5.223539 6.024155 7.124956 5.282937 4.129372 28 C 7.354531 7.856880 9.433624 7.668510 5.972019 29 C 6.587099 7.303736 8.403614 6.555108 5.513702 30 C 7.547082 8.138798 9.484079 7.653672 6.311991 31 C 8.918645 9.476167 10.789514 8.949959 7.718548 32 H 1.096073 2.804569 2.641996 2.152147 2.110166 33 H 2.852354 1.093836 3.456277 4.182662 2.640318 34 H 2.732583 1.090777 2.895445 4.204901 3.047688 35 H 2.160871 4.177969 3.507362 1.090905 2.745353 36 H 2.167854 4.228697 2.674892 1.093018 3.441100 37 H 2.163555 4.700717 4.001426 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741320 39 H 3.738383 3.895141 2.130899 3.585318 4.907084 40 H 5.174513 5.056616 3.427929 5.639417 6.491369 41 H 5.617772 5.720846 3.426245 5.351357 7.005325 42 H 4.940578 2.866759 3.709314 6.205281 5.546317 43 H 4.943032 5.331656 7.141328 5.843194 3.496206 44 H 6.457934 4.455186 4.811631 7.233167 7.034610 45 H 6.338191 6.753941 8.535219 6.950274 4.843799 46 H 4.576507 5.518792 6.321877 4.472744 3.728925 47 H 8.292500 8.711049 10.397974 8.663970 6.866719 48 H 7.056636 7.811196 8.691444 6.854519 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652942 6.785304 0.000000 19 C 1.384971 2.785529 8.011554 0.000000 20 C 2.757381 1.391025 8.125043 2.427062 0.000000 21 C 3.398250 4.132819 6.915233 4.112022 4.747399 22 C 6.644239 7.238613 1.376670 8.005039 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937633 7.779132 1.463986 9.284298 9.147342 25 C 4.561355 4.133156 7.410138 5.151625 4.764445 26 C 9.121608 9.109678 2.503675 10.488016 10.479498 27 C 8.189524 7.618629 2.481668 9.477546 8.978179 28 C 10.332903 10.122519 3.772718 11.688855 11.501406 29 C 9.516757 8.798200 3.758763 10.787561 10.145740 30 C 10.519777 9.991712 4.270894 11.834503 11.358799 31 C 11.868972 11.216739 5.694624 13.168425 12.572312 32 H 2.771005 3.854333 4.307780 4.000755 4.827647 33 H 4.134161 4.467380 3.689337 5.458064 5.719730 34 H 2.953701 4.202041 4.712416 4.239624 5.204924 35 H 4.546920 3.780463 4.080560 5.564571 4.938332 36 H 3.360269 2.960924 5.333395 4.143560 3.810363 37 H 4.562565 4.593472 4.286897 5.526247 5.547665 38 H 3.975308 2.859803 4.931769 5.023496 4.171706 39 H 3.352227 1.084794 6.559277 3.870277 2.149070 40 H 2.153697 3.868231 8.676516 1.082756 3.412560 41 H 3.840957 2.165474 8.884219 3.401755 1.083674 42 H 3.304547 4.625576 7.149599 3.949615 5.126902 43 H 7.556697 8.270395 2.221127 8.909112 9.537270 44 H 5.442337 4.662468 8.145648 5.907556 5.177378 45 H 9.206428 9.464177 2.733837 10.581691 10.814140 46 H 7.460305 6.697845 2.672942 8.696707 8.036809 47 H 11.246461 11.135029 4.648315 12.614022 12.515307 48 H 9.887340 8.919513 4.628504 11.099327 10.227218 21 22 23 24 25 21 C 0.000000 22 C 6.822451 0.000000 23 C 4.715852 8.826913 0.000000 24 C 8.015673 2.532543 9.799259 0.000000 25 C 2.087027 7.661840 5.218807 8.234156 0.000000 26 C 8.981399 3.011713 11.080042 1.404342 9.261849 27 C 8.359421 3.777738 9.799749 1.403848 8.266756 28 C 10.103767 4.394477 12.196943 2.426249 10.189298 29 C 9.553233 4.954471 11.041517 2.426297 9.290092 30 C 10.372542 5.211439 12.188594 2.807018 10.209944 31 C 11.645183 6.610796 13.462797 4.230760 11.347714 32 H 4.770002 4.221317 4.859737 5.680579 5.927198 33 H 3.262626 3.774058 6.107616 4.757472 3.892978 34 H 2.650980 4.422577 5.192514 6.020989 4.134866 35 H 6.310532 4.895822 5.697989 4.861721 6.502511 36 H 5.952623 5.809977 4.304388 6.361607 6.444822 37 H 6.866545 4.715935 5.935546 5.297396 7.529010 38 H 3.742339 5.586287 5.068581 5.674463 3.229593 39 H 4.618486 7.203056 3.374069 7.385822 4.196531 40 H 4.577171 8.523340 2.162685 10.010630 5.859956 41 H 5.573529 9.382947 2.144536 9.808630 5.262127 42 H 1.081447 6.861777 4.813637 8.359135 3.148170 43 H 7.536192 1.080725 9.794387 2.938618 8.438114 44 H 3.131458 8.505933 5.763081 8.844125 1.080972 45 H 8.996188 2.704569 11.294481 2.164001 9.484771 46 H 7.834352 4.049564 8.919994 2.147520 7.655899 47 H 10.903334 5.051731 13.173587 3.409847 11.039522 48 H 9.984784 5.899787 11.222017 3.410148 9.529524 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741059 5.209332 6.884889 6.446812 7.200026 34 H 6.968984 6.610285 8.231655 7.929718 8.666333 35 H 6.237945 4.591994 7.165653 5.782388 6.978712 36 H 7.689029 6.282069 8.735393 7.520616 8.669846 37 H 6.525644 5.380225 7.588824 6.625052 7.640022 38 H 6.927720 5.477790 7.828271 6.573600 7.680974 39 H 8.745044 7.051319 9.651854 8.141091 9.390690 40 H 11.157757 10.306813 12.405428 11.642962 12.637149 41 H 11.167972 9.505745 12.116078 10.595921 11.863554 42 H 9.267090 8.844336 10.465026 10.091679 10.850356 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871566 8.744926 10.700538 9.666188 10.613159 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525651 3.316515 0.000000 34 H 10.042055 2.568176 1.776905 0.000000 35 H 8.212492 3.060543 4.277593 4.711521 0.000000 36 H 9.939490 2.498364 4.737838 4.517162 1.773380 37 H 8.931195 2.488305 4.909996 4.843103 1.770721 38 H 8.867187 4.030567 2.555720 3.492005 3.459658 39 H 10.549106 4.303485 4.500032 4.654179 3.452653 40 H 13.996526 4.535659 6.139005 4.710073 6.449232 41 H 13.014389 5.802452 6.568517 6.208113 5.489300 42 H 12.167152 4.674467 3.657794 2.545815 6.692556 43 H 6.610311 5.158102 4.583007 5.177581 5.960977 44 H 11.668118 6.869325 4.780867 5.186826 7.116732 45 H 4.580516 6.830771 5.825701 6.881523 6.736958 46 H 4.595249 5.571590 4.830417 6.194134 3.668965 47 H 2.673512 8.947458 7.715790 9.021608 8.206357 48 H 2.673172 8.046935 7.012822 8.528801 5.965375 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801907 0.000000 39 H 3.104052 4.639256 2.387842 0.000000 40 H 4.960547 6.192840 5.999590 4.952950 0.000000 41 H 4.473541 6.240571 4.724706 2.500611 4.299698 42 H 6.162545 6.978824 4.552290 5.275182 4.177128 43 H 6.856770 5.698229 6.559157 8.254746 9.361429 44 H 7.136284 8.290828 3.751836 4.565409 6.644437 45 H 8.031276 6.813739 7.362318 9.210999 11.165100 46 H 5.407509 4.681465 4.687162 6.078940 9.574621 47 H 9.740697 8.542522 8.813433 10.690448 13.293832 48 H 7.737333 6.977528 6.755384 8.162072 12.009009 41 42 43 44 45 41 H 0.000000 42 H 6.042025 0.000000 43 H 10.422133 7.509667 0.000000 44 H 5.473248 4.164447 9.284219 0.000000 45 H 11.576965 9.168719 2.217595 10.168293 0.000000 46 H 8.515180 8.369228 4.798170 8.110248 4.296964 47 H 13.152774 11.223695 4.673012 11.555617 2.455545 48 H 10.572280 10.600289 6.336224 9.806963 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935859 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831728145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3604 774. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1710. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1628 838. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000718 -0.000004531 -0.000002218 2 9 -0.000000464 -0.000003148 -0.000002607 3 9 0.000000428 0.000002262 -0.000003305 4 8 0.000000274 0.000001952 0.000000674 5 7 -0.000000255 -0.000001428 0.000003176 6 7 -0.000000050 -0.000000309 -0.000001103 7 7 -0.000000213 0.000000173 0.000004413 8 7 -0.000000387 -0.000001544 0.000005327 9 7 0.000000414 0.000003296 0.000003466 10 6 0.000000106 0.000000129 -0.000000447 11 6 0.000000090 -0.000000503 -0.000002585 12 6 -0.000000262 -0.000001923 0.000001348 13 6 0.000000113 0.000000638 -0.000001276 14 6 0.000000378 0.000001634 -0.000004182 15 6 -0.000000133 -0.000001512 -0.000001877 16 6 -0.000000137 -0.000001039 -0.000002003 17 6 0.000000448 0.000002916 -0.000001038 18 6 -0.000000184 -0.000001695 -0.000000859 19 6 0.000000071 -0.000000489 -0.000002922 20 6 0.000000508 0.000003469 -0.000001680 21 6 -0.000000624 -0.000002936 0.000003260 22 6 -0.000000560 -0.000004000 -0.000001036 23 6 0.000000343 0.000001775 -0.000002670 24 6 -0.000000087 -0.000000649 0.000000214 25 6 0.000000017 0.000000085 0.000005586 26 6 -0.000000422 -0.000002009 0.000000751 27 6 0.000000268 0.000001759 0.000000613 28 6 -0.000000189 -0.000001005 0.000001701 29 6 0.000000312 0.000002767 0.000001438 30 6 0.000000102 0.000001379 0.000001779 31 6 0.000000362 0.000002618 0.000002879 32 1 -0.000000175 -0.000001825 -0.000003611 33 1 -0.000000377 -0.000002131 0.000002096 34 1 -0.000000552 -0.000003607 0.000000401 35 1 0.000000513 0.000002957 -0.000003217 36 1 0.000000435 0.000002333 -0.000004709 37 1 0.000000303 0.000001175 -0.000005741 38 1 0.000000246 0.000002091 0.000002259 39 1 0.000000660 0.000004225 -0.000000234 40 1 -0.000000182 -0.000001838 -0.000003689 41 1 0.000000828 0.000005213 -0.000001449 42 1 -0.000000701 -0.000004270 0.000002447 43 1 -0.000000751 -0.000005450 -0.000000793 44 1 0.000000009 0.000001431 0.000007006 45 1 -0.000000577 -0.000003855 0.000000525 46 1 0.000000426 0.000002797 0.000000180 47 1 -0.000000313 -0.000002028 0.000002026 48 1 0.000000656 0.000004648 0.000001684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007006 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000036 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 29 DE= 2.91D-11 DEPred=-2.58D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00285 0.00466 0.00525 Eigenvalues --- 0.00586 0.00987 0.01327 0.01456 0.01510 Eigenvalues --- 0.01593 0.01803 0.01885 0.02030 0.02042 Eigenvalues --- 0.02115 0.02124 0.02134 0.02152 0.02171 Eigenvalues --- 0.02173 0.02193 0.02208 0.02213 0.02232 Eigenvalues --- 0.02239 0.02257 0.02266 0.02274 0.02356 Eigenvalues --- 0.02408 0.02461 0.02840 0.03586 0.03914 Eigenvalues --- 0.04480 0.04841 0.05041 0.05432 0.05636 Eigenvalues --- 0.05670 0.05837 0.05995 0.06199 0.06967 Eigenvalues --- 0.07697 0.08055 0.08261 0.09295 0.12347 Eigenvalues --- 0.14685 0.15690 0.15951 0.15987 0.15999 Eigenvalues --- 0.16001 0.16004 0.16004 0.16010 0.16025 Eigenvalues --- 0.16036 0.16057 0.16124 0.16279 0.17312 Eigenvalues --- 0.17560 0.19347 0.19584 0.21491 0.22053 Eigenvalues --- 0.22552 0.22987 0.23373 0.23457 0.23853 Eigenvalues --- 0.24154 0.24248 0.24777 0.24935 0.24992 Eigenvalues --- 0.25030 0.25219 0.25642 0.26011 0.27127 Eigenvalues --- 0.28024 0.28263 0.29428 0.30304 0.30808 Eigenvalues --- 0.32334 0.33442 0.33903 0.34324 0.34408 Eigenvalues --- 0.34501 0.34572 0.34663 0.34901 0.35297 Eigenvalues --- 0.35373 0.35404 0.35479 0.35558 0.35653 Eigenvalues --- 0.35735 0.35878 0.35961 0.36185 0.36422 Eigenvalues --- 0.36719 0.41485 0.41950 0.42202 0.42328 Eigenvalues --- 0.43140 0.43631 0.45103 0.45207 0.46093 Eigenvalues --- 0.46697 0.46974 0.47064 0.47419 0.47719 Eigenvalues --- 0.48080 0.48540 0.49338 0.50589 0.50975 Eigenvalues --- 0.52252 0.53238 0.54577 0.55441 0.58841 Eigenvalues --- 0.62134 0.63512 1.22301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.94725856D-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= 1.07358170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000704 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 -0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 -0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A22 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87597 0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92747 A33 1.89519 0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.98678 0.00000 0.00000 0.00000 0.00000 1.98678 A37 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.10452 A59 2.25044 0.00000 0.00000 0.00000 0.00000 2.25044 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 A62 2.13043 0.00000 0.00000 0.00000 0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A65 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 0.00000 0.00000 0.00000 0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 -0.00000 0.00000 -0.00000 -0.00000 2.15176 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A71 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A74 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A77 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D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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 0.000007 0.000004 NO Predicted change in Energy=-2.462440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756764 -1.463330 2.590225 2 9 0 -3.559241 -1.032237 1.725579 3 9 0 -6.951381 -0.992168 -1.509297 4 8 0 -0.808940 0.390012 -1.203138 5 7 0 -2.248184 1.997367 0.860097 6 7 0 1.598801 -1.026098 0.197811 7 7 0 -2.025979 2.787794 -0.225275 8 7 0 -3.928466 3.412568 0.843228 9 7 0 8.788623 0.601328 -1.730265 10 6 0 -1.522582 -0.148612 -0.111011 11 6 0 -0.843423 -1.504850 0.246837 12 6 0 -1.420196 0.829670 1.081707 13 6 0 -2.986389 -0.387952 -0.484412 14 6 0 -0.758664 -2.413164 -0.975006 15 6 0 0.514969 -1.314128 0.856840 16 6 0 -3.938974 -0.816876 0.439989 17 6 0 -3.441778 -0.172458 -1.786962 18 6 0 2.686996 -0.897976 1.032972 19 6 0 -5.272552 -1.026809 0.130725 20 6 0 -4.769491 -0.370994 -2.151262 21 6 0 -3.388893 2.375583 1.466481 22 6 0 2.413392 -1.098332 2.367221 23 6 0 -5.663610 -0.796056 -1.180330 24 6 0 3.994998 -0.576527 0.459339 25 6 0 -3.062775 3.616442 -0.179605 26 6 0 5.137468 -0.439737 1.264464 27 6 0 4.124789 -0.398467 -0.927109 28 6 0 6.368049 -0.137394 0.709297 29 6 0 5.351211 -0.096013 -1.494301 30 6 0 6.486147 0.037157 -0.679486 31 6 0 7.750336 0.347186 -1.256331 32 1 0 -1.484367 -1.973049 1.002718 33 1 0 -0.378957 1.148513 1.184847 34 1 0 -1.743004 0.371846 2.017649 35 1 0 -0.114836 -1.967038 -1.734301 36 1 0 -1.749479 -2.572388 -1.408160 37 1 0 -0.344342 -3.385410 -0.699411 38 1 0 -1.062430 1.327941 -1.271242 39 1 0 -2.720111 0.155199 -2.527648 40 1 0 -5.976214 -1.355162 0.885315 41 1 0 -5.111544 -0.201556 -3.165481 42 1 0 -3.769940 1.876580 2.347007 43 1 0 3.086807 -1.061547 3.211687 44 1 0 -3.185823 4.400342 -0.913676 45 1 0 5.065973 -0.571315 2.339734 46 1 0 3.243803 -0.501678 -1.551120 47 1 0 7.244013 -0.034488 1.340904 48 1 0 5.441026 0.039102 -2.567064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422822 0.000000 3 F 8.743201 4.687498 0.000000 4 O 4.502877 4.261963 6.303470 0.000000 5 N 4.898926 3.412687 6.055692 2.985289 0.000000 6 N 2.573682 5.379546 8.719001 3.124939 4.937535 7 N 5.808852 4.555147 6.340064 2.861251 1.360949 8 N 6.984108 4.546555 5.837301 4.801552 2.196913 9 N 9.350947 12.925987 15.822003 9.614351 11.422346 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128212 6.376049 2.386235 3.822953 12 C 3.503231 2.908055 6.373884 2.405712 1.448513 13 C 4.961958 2.372198 4.139640 2.421379 2.835913 14 C 3.988681 4.128359 6.376083 2.812893 5.003904 15 C 1.756516 4.175327 7.838918 2.983344 4.312890 16 C 5.204937 1.357689 3.592358 3.735446 3.309868 17 C 6.201118 3.618143 3.614738 2.754825 3.624877 18 C 2.543710 6.285954 9.968466 4.345190 5.724412 19 C 6.526280 2.340731 2.347198 4.869332 4.338713 20 C 7.363042 4.114832 2.357672 4.142950 4.586329 21 C 5.760774 3.421898 5.734834 4.210167 1.346093 22 C 1.710956 6.007364 10.135957 5.034486 5.795262 23 C 7.475529 3.595616 1.343515 4.997509 4.861244 24 C 3.976589 7.673172 11.129757 5.174539 6.764825 25 C 6.932887 5.048408 6.174838 4.066601 2.089484 26 C 4.689985 8.729057 12.415281 6.491326 7.787865 27 C 4.984894 8.153695 11.107338 5.003956 7.039099 28 C 6.064859 10.019214 13.529966 7.446122 8.878029 29 C 6.297766 9.520520 12.335197 6.186151 8.226556 30 C 6.765228 10.384496 13.502416 7.322364 9.083021 31 C 8.184376 11.777144 14.764766 8.559548 10.352427 32 H 2.793324 2.390137 6.095948 3.302432 4.045734 33 H 3.175952 3.893876 7.418738 2.542180 2.078467 34 H 3.153499 2.314190 6.436386 3.353546 2.058507 35 H 4.440150 4.970770 6.909366 2.513881 5.196016 36 H 4.847509 3.932890 5.437564 3.114878 5.126047 37 H 3.965921 4.664072 7.073647 3.837109 5.918696 38 H 5.100156 4.559106 6.333981 0.973964 2.529180 39 H 6.395382 4.494895 4.500793 2.337100 3.884986 40 H 6.946323 2.579163 2.610916 5.840204 5.013810 41 H 8.316084 5.198283 2.598656 4.765831 5.407345 42 H 5.630737 2.981910 5.763884 4.856020 2.131017 43 H 2.444739 6.810238 11.093139 6.064202 6.584000 44 H 7.886949 6.051283 6.604040 4.670771 3.130451 45 H 4.407689 8.659328 12.625726 6.927532 7.892043 46 H 4.925533 7.569654 10.207061 4.164244 6.497777 47 H 6.759200 10.856048 14.510341 8.455909 9.719125 48 H 7.127218 10.028926 12.480149 6.406677 8.643158 6 7 8 9 10 6 N 0.000000 7 N 5.278618 0.000000 8 N 7.118216 2.269691 0.000000 9 N 7.619681 11.135585 13.275929 0.000000 10 C 3.257052 2.981434 4.402369 10.464480 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652327 2.430931 3.608276 10.591473 1.545994 13 C 4.679384 3.327898 4.134500 11.881992 1.529524 14 C 2.976087 5.405382 6.876974 10.040332 2.541309 15 C 1.300759 4.945013 6.487369 8.877806 2.539051 16 C 5.547016 4.134703 4.248636 12.988958 2.566930 17 C 5.484111 3.634068 4.472939 12.254986 2.548076 18 C 1.377707 6.113937 7.898173 6.863909 4.426149 19 C 6.871680 5.021769 4.692792 14.276931 3.859007 20 C 6.819271 4.605890 4.897922 13.599452 3.841158 21 C 6.169120 2.211219 1.324735 12.714521 3.513283 22 C 2.318429 6.444457 7.930317 7.766712 4.747156 23 C 7.395594 5.195043 4.981770 14.530043 4.325591 24 C 2.451993 6.931055 8.879275 5.400051 5.563462 25 C 6.589834 1.328039 1.355423 12.326844 4.068480 26 C 3.742156 7.996953 9.859455 4.835612 6.806832 27 C 2.835486 6.962527 9.083667 4.836941 5.711502 28 C 4.878230 8.938112 10.892125 3.515160 7.933164 29 C 4.220057 8.021827 10.192477 3.515361 7.011797 30 C 5.078022 8.957042 11.053335 2.593033 8.031028 31 C 6.468525 10.128967 12.255575 1.169291 9.356526 32 H 3.324232 4.946407 5.916412 10.937593 2.137855 33 H 3.100758 2.718155 4.223939 9.635446 2.160940 34 H 4.053852 3.308714 3.924474 11.180997 2.202421 35 H 2.748632 5.342102 7.080084 9.266504 2.814870 36 H 4.022578 5.496110 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494470 38 H 3.844707 2.038049 4.126841 9.888474 1.933413 39 H 5.241812 3.565571 4.840804 11.544947 2.714131 40 H 7.613264 5.831110 5.189055 15.121822 4.720515 41 H 7.551181 5.205933 5.525515 13.997111 4.713092 42 H 6.470546 3.238572 2.155398 13.265290 3.897932 43 H 3.361379 7.264346 8.651090 7.726496 5.755020 44 H 7.319446 2.102247 2.148005 12.589150 4.909544 45 H 4.100724 8.255826 9.950416 5.638981 7.042293 46 H 2.457602 6.352093 8.514438 5.656302 4.991693 47 H 5.844516 9.815852 11.702742 3.496021 8.886747 48 H 4.851997 8.294302 10.526051 3.496103 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896623 3.050397 0.000000 15 C 1.501235 2.896774 3.862159 2.487103 0.000000 16 C 3.176957 3.076875 1.394959 3.829454 4.500959 17 C 3.558519 3.649702 1.396586 3.588751 4.893766 18 C 3.667446 4.456026 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849722 5.839965 20 C 4.738198 4.807438 2.440928 4.651964 6.153349 21 C 4.798407 2.532521 3.406629 5.984234 5.406086 22 C 3.907445 4.479524 6.147689 4.791784 2.435534 23 C 5.076751 5.076058 2.796134 5.168723 6.526354 24 C 4.931253 5.629304 7.047411 5.294137 3.579479 25 C 5.597769 3.472041 4.016705 6.503671 6.179401 26 C 6.159634 6.681897 8.310133 6.608632 4.722099 27 C 5.223539 6.024162 7.124953 5.282936 4.129372 28 C 7.354531 7.856886 9.433622 7.668510 5.972019 29 C 6.587099 7.303743 8.403611 6.555107 5.513702 30 C 7.547082 8.138804 9.484076 7.653672 6.311991 31 C 8.918645 9.476173 10.789511 8.949958 7.718548 32 H 1.096073 2.804567 2.641999 2.152147 2.110167 33 H 2.852355 1.093835 3.456277 4.182665 2.640321 34 H 2.732584 1.090777 2.895446 4.204901 3.047692 35 H 2.160871 4.177971 3.507357 1.090905 2.745352 36 H 2.167854 4.228696 2.674886 1.093018 3.441100 37 H 2.163555 4.700717 4.001423 1.092189 2.729568 38 H 3.221372 2.431593 2.695368 3.765089 3.741317 39 H 3.738380 3.895142 2.130899 3.585312 4.907079 40 H 5.174515 5.056615 3.427929 5.639413 6.491375 41 H 5.617771 5.720847 3.426245 5.351350 7.005322 42 H 4.940576 2.866758 3.709312 6.205277 5.546320 43 H 4.943032 5.331660 7.141330 5.843194 3.496206 44 H 6.457935 4.455187 4.811632 7.233168 7.034612 45 H 6.338191 6.753945 8.535219 6.950274 4.843798 46 H 4.576507 5.518800 6.321874 4.472743 3.728925 47 H 8.292500 8.711054 10.397973 8.663970 6.866719 48 H 7.056636 7.811203 8.691440 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652946 6.785299 0.000000 19 C 1.384971 2.785529 8.011557 0.000000 20 C 2.757381 1.391025 8.125039 2.427062 0.000000 21 C 3.398245 4.132820 6.915240 4.112017 4.747399 22 C 6.644245 7.238611 1.376670 8.005046 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937636 7.779125 1.463986 9.284300 9.147336 25 C 4.561352 4.133159 7.410141 5.151621 4.764447 26 C 9.121612 9.109671 2.503674 10.488019 10.479492 27 C 8.189524 7.618620 2.481668 9.477544 8.978169 28 C 10.332906 10.122512 3.772718 11.688857 11.501398 29 C 9.516757 8.798190 3.758762 10.787559 10.145729 30 C 10.519779 9.991703 4.270894 11.834503 11.358789 31 C 11.868972 11.216729 5.694624 13.168424 12.572301 32 H 2.771010 3.854335 4.307780 4.000760 4.827650 33 H 4.134161 4.467380 3.689343 5.458064 5.719730 34 H 2.953702 4.202043 4.712424 4.239626 5.204926 35 H 4.546916 3.780454 4.080558 5.564565 4.938322 36 H 3.360263 2.960917 5.333394 4.143552 3.810356 37 H 4.562563 4.593467 4.286897 5.526244 5.547659 38 H 3.975306 2.859801 4.931765 5.023493 4.171704 39 H 3.352227 1.084794 6.559268 3.870277 2.149071 40 H 2.153697 3.868231 8.676522 1.082756 3.412560 41 H 3.840957 2.165474 8.884213 3.401755 1.083674 42 H 3.304542 4.625576 7.149607 3.949610 5.126902 43 H 7.556704 8.270393 2.221127 8.909120 9.537270 44 H 5.442335 4.662472 8.145650 5.907553 5.177381 45 H 9.206433 9.464171 2.733837 10.581696 10.814135 46 H 7.460305 6.697835 2.672942 8.696704 8.036798 47 H 11.246465 11.135022 4.648315 12.614025 12.515300 48 H 9.887338 8.919502 4.628504 11.099323 10.227205 21 22 23 24 25 21 C 0.000000 22 C 6.822457 0.000000 23 C 4.715850 8.826916 0.000000 24 C 8.015680 2.532543 9.799256 0.000000 25 C 2.087027 7.661842 5.218806 8.234160 0.000000 26 C 8.981407 3.011713 11.080040 1.404342 9.261853 27 C 8.359428 3.777738 9.799743 1.403848 8.266761 28 C 10.103775 4.394477 12.196940 2.426249 10.189301 29 C 9.553242 4.954470 11.041509 2.426297 9.290097 30 C 10.372551 5.211439 12.188588 2.807018 10.209949 31 C 11.645192 6.610796 13.462791 4.230760 11.347719 32 H 4.769999 4.221318 4.859741 5.680580 5.927198 33 H 3.262626 3.774060 6.107616 4.757479 3.892979 34 H 2.650980 4.422584 5.192515 6.020997 4.134866 35 H 6.310531 4.895821 5.697980 4.861719 6.502513 36 H 5.952617 5.809977 4.304380 6.361606 6.444821 37 H 6.866543 4.715936 5.935541 5.297396 7.529011 38 H 3.742340 5.586283 5.068579 5.674459 3.229596 39 H 4.618489 7.203050 3.374069 7.385811 4.196538 40 H 4.577165 8.523349 2.162685 10.010634 5.859951 41 H 5.573531 9.382945 2.144536 9.808620 5.262131 42 H 1.081447 6.861786 4.813635 8.359144 3.148170 43 H 7.536199 1.080725 9.794392 2.938618 8.438116 44 H 3.131458 8.505934 5.763080 8.844127 1.080972 45 H 8.996195 2.704568 11.294482 2.164001 9.484773 46 H 7.834359 4.049564 8.919986 2.147520 7.655905 47 H 10.903343 5.051731 13.173585 3.409847 11.039525 48 H 9.984792 5.899787 11.222008 3.410148 9.529530 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741065 5.209341 6.884896 6.446822 7.200035 34 H 6.968992 6.610293 8.231664 7.929727 8.666342 35 H 6.237943 4.591993 7.165651 5.782387 6.978711 36 H 7.689029 6.282067 8.735392 7.520615 8.669846 37 H 6.525645 5.380224 7.588824 6.625052 7.640022 38 H 6.927715 5.477788 7.828266 6.573598 7.680971 39 H 8.745033 7.051307 9.651842 8.141078 9.390677 40 H 11.157763 10.306814 12.405432 11.642962 12.637151 41 H 11.167963 9.505732 12.116066 10.595906 11.863540 42 H 9.267100 8.844345 10.465037 10.091688 10.850367 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871567 8.744930 10.700540 9.666193 10.613163 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525660 3.316512 0.000000 34 H 10.042064 2.568173 1.776905 0.000000 35 H 8.212491 3.060543 4.277598 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517159 1.773380 37 H 8.931195 2.488305 4.909998 4.843103 1.770721 38 H 8.867183 4.030566 2.555720 3.492006 3.459659 39 H 10.549093 4.303485 4.500032 4.654180 3.452643 40 H 13.996528 4.535664 6.139005 4.710074 6.449227 41 H 13.014374 5.802454 6.568517 6.208114 5.489289 42 H 12.167163 4.674463 3.657795 2.545814 6.692553 43 H 6.610311 5.158103 4.583009 5.177588 5.960976 44 H 11.668121 6.869325 4.780867 5.186826 7.116735 45 H 4.580516 6.830771 5.825705 6.881530 6.736957 46 H 4.595249 5.571590 4.830428 6.194142 3.668963 47 H 2.673512 8.947458 7.715796 9.021616 8.206356 48 H 2.673172 8.046935 7.012833 8.528809 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104048 4.639250 2.387841 0.000000 40 H 4.960540 6.192838 5.999587 4.952950 0.000000 41 H 4.473534 6.240564 4.724704 2.500612 4.299698 42 H 6.162537 6.978820 4.552290 5.275183 4.177121 43 H 6.856770 5.698229 6.559152 8.254740 9.361441 44 H 7.136285 8.290830 3.751839 4.565417 6.644431 45 H 8.031276 6.813739 7.362313 9.210990 11.165108 46 H 5.407508 4.681464 4.687161 6.078927 9.574620 47 H 9.740697 8.542522 8.813428 10.690436 13.293838 48 H 7.737331 6.977528 6.755383 8.162057 12.009007 41 42 43 44 45 41 H 0.000000 42 H 6.042026 0.000000 43 H 10.422131 7.509677 0.000000 44 H 5.473253 4.164447 9.284220 0.000000 45 H 11.576958 9.168730 2.217595 10.168293 0.000000 46 H 8.515166 8.369235 4.798170 8.110254 4.296964 47 H 13.152764 11.223706 4.673011 11.555619 2.455545 48 H 10.572263 10.600298 6.336224 9.806968 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935856 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831067046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1628 1464. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2051 113. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000504 -0.000004430 -0.000002097 2 9 -0.000000370 -0.000003215 -0.000002438 3 9 0.000000416 0.000002265 -0.000003296 4 8 0.000000256 0.000002078 0.000000687 5 7 -0.000000337 -0.000001866 0.000003016 6 7 0.000000041 -0.000000310 -0.000001231 7 7 0.000000010 0.000000352 0.000004618 8 7 -0.000000391 -0.000001792 0.000004897 9 7 0.000000391 0.000003398 0.000003557 10 6 -0.000000014 0.000000058 -0.000000452 11 6 -0.000000095 -0.000000494 -0.000002667 12 6 -0.000000407 -0.000002018 0.000001200 13 6 0.000000095 0.000000697 -0.000001243 14 6 0.000000315 0.000001580 -0.000004183 15 6 -0.000000208 -0.000001496 -0.000001933 16 6 -0.000000028 -0.000000930 -0.000002363 17 6 0.000000470 0.000002894 -0.000000921 18 6 -0.000000336 -0.000001712 -0.000000463 19 6 -0.000000046 -0.000000502 -0.000002949 20 6 0.000000597 0.000003472 -0.000001644 21 6 -0.000000359 -0.000002504 0.000003571 22 6 -0.000000545 -0.000004057 -0.000001085 23 6 0.000000318 0.000001738 -0.000002627 24 6 -0.000000121 -0.000000659 0.000000275 25 6 -0.000000241 0.000000216 0.000005713 26 6 -0.000000196 -0.000001979 0.000000784 27 6 0.000000215 0.000001748 0.000000516 28 6 -0.000000197 -0.000000961 0.000001552 29 6 0.000000444 0.000002811 0.000001401 30 6 0.000000223 0.000001478 0.000002069 31 6 0.000000253 0.000002371 0.000002726 32 1 -0.000000188 -0.000001859 -0.000003576 33 1 -0.000000354 -0.000002074 0.000002089 34 1 -0.000000537 -0.000003609 0.000000398 35 1 0.000000537 0.000002969 -0.000003238 36 1 0.000000503 0.000002317 -0.000004689 37 1 0.000000337 0.000001143 -0.000005747 38 1 0.000000289 0.000002135 0.000002201 39 1 0.000000613 0.000004206 -0.000000211 40 1 -0.000000187 -0.000001840 -0.000003677 41 1 0.000000802 0.000005216 -0.000001477 42 1 -0.000000701 -0.000004280 0.000002518 43 1 -0.000000840 -0.000005467 -0.000000900 44 1 0.000000035 0.000001372 0.000007008 45 1 -0.000000594 -0.000003864 0.000000512 46 1 0.000000391 0.000002790 0.000000160 47 1 -0.000000395 -0.000002040 0.000001987 48 1 0.000000645 0.000004655 0.000001651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007008 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000034 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 30 DE= -2.77D-11 DEPred=-2.46D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00221 0.00285 0.00469 0.00525 Eigenvalues --- 0.00580 0.00987 0.01327 0.01457 0.01509 Eigenvalues --- 0.01583 0.01803 0.01886 0.02031 0.02042 Eigenvalues --- 0.02115 0.02124 0.02133 0.02152 0.02171 Eigenvalues --- 0.02173 0.02193 0.02208 0.02213 0.02232 Eigenvalues --- 0.02239 0.02258 0.02266 0.02274 0.02355 Eigenvalues --- 0.02403 0.02461 0.02849 0.03608 0.03913 Eigenvalues --- 0.04486 0.04843 0.05042 0.05434 0.05636 Eigenvalues --- 0.05671 0.05844 0.05997 0.06206 0.06973 Eigenvalues --- 0.07719 0.08062 0.08263 0.09295 0.12355 Eigenvalues --- 0.14686 0.15692 0.15945 0.15987 0.15999 Eigenvalues --- 0.16000 0.16004 0.16004 0.16010 0.16026 Eigenvalues --- 0.16037 0.16058 0.16121 0.16289 0.17316 Eigenvalues --- 0.17569 0.19347 0.19608 0.21458 0.22041 Eigenvalues --- 0.22554 0.22966 0.23375 0.23451 0.23827 Eigenvalues --- 0.24159 0.24254 0.24768 0.24944 0.24993 Eigenvalues --- 0.25027 0.25217 0.25648 0.26017 0.27115 Eigenvalues --- 0.28031 0.28274 0.29408 0.30307 0.30846 Eigenvalues --- 0.32337 0.33411 0.33860 0.34341 0.34405 Eigenvalues --- 0.34502 0.34582 0.34652 0.34893 0.35300 Eigenvalues --- 0.35375 0.35400 0.35478 0.35558 0.35653 Eigenvalues --- 0.35747 0.35875 0.35940 0.36175 0.36440 Eigenvalues --- 0.36723 0.41497 0.41948 0.42198 0.42333 Eigenvalues --- 0.43188 0.43651 0.45130 0.45188 0.46075 Eigenvalues --- 0.46699 0.46970 0.47068 0.47427 0.47711 Eigenvalues --- 0.48098 0.48449 0.49384 0.50510 0.50962 Eigenvalues --- 0.52243 0.53250 0.54580 0.55452 0.58835 Eigenvalues --- 0.62161 0.63472 1.22327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.75390273D-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= 1.07306374D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000688 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 -0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 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2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 -0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 -0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 -0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 -0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 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0.00058 D121 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.259285D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756760 -1.463334 2.590221 2 9 0 -3.559234 -1.032242 1.725580 3 9 0 -6.951387 -0.992168 -1.509281 4 8 0 -0.808944 0.390010 -1.203146 5 7 0 -2.248178 1.997367 0.860091 6 7 0 1.598801 -1.026099 0.197809 7 7 0 -2.025974 2.787793 -0.225282 8 7 0 -3.928459 3.412570 0.843223 9 7 0 8.788625 0.601335 -1.730253 10 6 0 -1.522583 -0.148614 -0.111017 11 6 0 -0.843423 -1.504852 0.246830 12 6 0 -1.420192 0.829669 1.081701 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975013 15 6 0 0.514968 -1.314130 0.856836 16 6 0 -3.938972 -0.816878 0.439992 17 6 0 -3.441786 -0.172457 -1.786960 18 6 0 2.686995 -0.897978 1.032972 19 6 0 -5.272551 -1.026811 0.130734 20 6 0 -4.769500 -0.370993 -2.151254 21 6 0 -3.388884 2.375587 1.466478 22 6 0 2.413388 -1.098335 2.367220 23 6 0 -5.663616 -0.796057 -1.180319 24 6 0 3.994997 -0.576526 0.459341 25 6 0 -3.062770 3.616442 -0.179611 26 6 0 5.137467 -0.439738 1.264467 27 6 0 4.124790 -0.398464 -0.927107 28 6 0 6.368047 -0.137393 0.709302 29 6 0 5.351212 -0.096009 -1.494297 30 6 0 6.486147 0.037160 -0.679481 31 6 0 7.750337 0.347190 -1.256323 32 1 0 -1.484368 -1.973052 1.002710 33 1 0 -0.378953 1.148510 1.184838 34 1 0 -1.742999 0.371847 2.017643 35 1 0 -0.114834 -1.967037 -1.734307 36 1 0 -1.749477 -2.572390 -1.408168 37 1 0 -0.344340 -3.385411 -0.699418 38 1 0 -1.062432 1.327939 -1.271249 39 1 0 -2.720122 0.155201 -2.527648 40 1 0 -5.976210 -1.355165 0.885326 41 1 0 -5.111558 -0.201554 -3.165471 42 1 0 -3.769930 1.876587 2.347007 43 1 0 3.086803 -1.061551 3.211687 44 1 0 -3.185819 4.400340 -0.913684 45 1 0 5.065970 -0.571317 2.339737 46 1 0 3.243804 -0.501674 -1.551119 47 1 0 7.244011 -0.034489 1.340910 48 1 0 5.441028 0.039107 -2.567059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422810 0.000000 3 F 8.743195 4.687498 0.000000 4 O 4.502882 4.261963 6.303471 0.000000 5 N 4.898924 3.412693 6.055693 2.985287 0.000000 6 N 2.573682 5.379539 8.719004 3.124944 4.937531 7 N 5.808851 4.555153 6.340067 2.861249 1.360949 8 N 6.984105 4.546563 5.837301 4.801549 2.196913 9 N 9.350947 12.925980 15.822012 9.614356 11.422338 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128209 6.376049 2.386236 3.822953 12 C 3.503230 2.908057 6.373884 2.405711 1.448513 13 C 4.961955 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376089 2.812892 5.003904 15 C 1.756516 4.175320 7.838917 2.983347 4.312888 16 C 5.204930 1.357689 3.592358 3.735446 3.309871 17 C 6.201118 3.618143 3.614738 2.754826 3.624875 18 C 2.543709 6.285945 9.968467 4.345195 5.724407 19 C 6.526272 2.340731 2.347198 4.869333 4.338715 20 C 7.363040 4.114832 2.357672 4.142951 4.586327 21 C 5.760771 3.421908 5.734836 4.210166 1.346093 22 C 1.710956 6.007352 10.135953 5.034492 5.795258 23 C 7.475524 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673164 11.129760 5.174544 6.764819 25 C 6.932886 5.048415 6.174840 4.066598 2.089484 26 C 4.689985 8.729048 12.415283 6.491332 7.787859 27 C 4.984894 8.153689 11.107345 5.003961 7.039092 28 C 6.064859 10.019206 13.529970 7.446128 8.878022 29 C 6.297766 9.520514 12.335205 6.186155 8.226549 30 C 6.765227 10.384489 13.502423 7.322369 9.083013 31 C 8.184376 11.777137 14.764774 8.559553 10.352420 32 H 2.793324 2.390132 6.095944 3.302433 4.045736 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153494 2.314190 6.436384 3.353546 2.058507 35 H 4.440151 4.970770 6.909376 2.513880 5.196014 36 H 4.847509 3.932894 5.437573 3.114875 5.126049 37 H 3.965921 4.664071 7.073652 3.837108 5.918696 38 H 5.100159 4.559108 6.333984 0.973964 2.529178 39 H 6.395385 4.494895 4.500793 2.337101 3.884982 40 H 6.946312 2.579163 2.610916 5.840204 5.013814 41 H 8.316083 5.198282 2.598656 4.765832 5.407343 42 H 5.630732 2.981920 5.763886 4.856020 2.131017 43 H 2.444739 6.810226 11.093134 6.064208 6.583996 44 H 7.886948 6.051289 6.604043 4.670768 3.130452 45 H 4.407689 8.659317 12.625725 6.927538 7.892037 46 H 4.925533 7.569649 10.207069 4.164247 6.497770 47 H 6.759201 10.856038 14.510343 8.455915 9.719119 48 H 7.127218 10.028921 12.480160 6.406680 8.643150 6 7 8 9 10 6 N 0.000000 7 N 5.278615 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619681 11.135578 13.275920 0.000000 10 C 3.257053 2.981433 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652323 2.430931 3.608276 10.591467 1.545994 13 C 4.679385 3.327900 4.134500 11.881996 1.529524 14 C 2.976088 5.405381 6.876975 10.040334 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547014 4.134708 4.248640 12.988958 2.566929 17 C 5.484116 3.634067 4.472934 12.254996 2.548076 18 C 1.377707 6.113934 7.898168 6.863909 4.426150 19 C 6.871680 5.021774 4.692796 14.276933 3.859007 20 C 6.819276 4.605891 4.897917 13.599464 3.841158 21 C 6.169116 2.211219 1.324735 12.714511 3.513283 22 C 2.318429 6.444455 7.930313 7.766711 4.747157 23 C 7.395597 5.195047 4.981770 14.530051 4.325591 24 C 2.451993 6.931050 8.879269 5.400050 5.563462 25 C 6.589831 1.328039 1.355423 12.326837 4.068479 26 C 3.742156 7.996949 9.859449 4.835612 6.806833 27 C 2.835486 6.962521 9.083660 4.836941 5.711502 28 C 4.878230 8.938108 10.892117 3.515160 7.933164 29 C 4.220057 8.021820 10.192469 3.515362 7.011797 30 C 5.078022 8.957036 11.053327 2.593033 8.031029 31 C 6.468525 10.128961 12.255567 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100752 2.718155 4.223939 9.635436 2.160940 34 H 4.053847 3.308714 3.924474 11.180988 2.202421 35 H 2.748633 5.342100 7.080083 9.266506 2.814870 36 H 4.022579 5.496111 6.755477 11.010352 2.758400 37 H 3.185462 6.415695 7.838252 10.018374 3.494471 38 H 3.844710 2.038047 4.126838 9.888476 1.933413 39 H 5.241821 3.565568 4.840796 11.544961 2.714131 40 H 7.613262 5.831116 5.189061 15.121822 4.720515 41 H 7.551189 5.205933 5.525509 13.997127 4.713092 42 H 6.470542 3.238572 2.155399 13.265279 3.897934 43 H 3.361379 7.264344 8.651085 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589144 4.909542 45 H 4.100725 8.255824 9.950411 5.638980 7.042294 46 H 2.457602 6.352087 8.514432 5.656302 4.991692 47 H 5.844515 9.815847 11.702734 3.496019 8.886748 48 H 4.851997 8.294295 10.526043 3.496105 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050401 0.000000 15 C 1.501235 2.896771 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829457 4.500956 17 C 3.558521 3.649700 1.396586 3.588757 4.893769 18 C 3.667446 4.456021 5.894904 4.266187 2.218537 19 C 4.456364 4.380814 2.452156 4.849726 5.839962 20 C 4.738199 4.807437 2.440928 4.651971 6.153350 21 C 4.798408 2.532521 3.406630 5.984237 5.406083 22 C 3.907445 4.479520 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168728 6.526354 24 C 4.931253 5.629298 7.047412 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503670 6.179399 26 C 6.159634 6.681892 8.310134 6.608633 4.722099 27 C 5.223539 6.024155 7.124955 5.282937 4.129372 28 C 7.354531 7.856880 9.433624 7.668510 5.972019 29 C 6.587099 7.303736 8.403614 6.555108 5.513702 30 C 7.547082 8.138798 9.484079 7.653672 6.311991 31 C 8.918645 9.476167 10.789514 8.949959 7.718548 32 H 1.096073 2.804569 2.641997 2.152147 2.110166 33 H 2.852354 1.093836 3.456277 4.182662 2.640318 34 H 2.732584 1.090777 2.895445 4.204901 3.047688 35 H 2.160871 4.177969 3.507362 1.090905 2.745353 36 H 2.167854 4.228697 2.674892 1.093018 3.441100 37 H 2.163555 4.700717 4.001426 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741319 39 H 3.738383 3.895141 2.130899 3.585318 4.907084 40 H 5.174513 5.056616 3.427929 5.639417 6.491370 41 H 5.617772 5.720846 3.426245 5.351358 7.005325 42 H 4.940579 2.866759 3.709314 6.205281 5.546317 43 H 4.943032 5.331656 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233167 7.034610 45 H 6.338192 6.753941 8.535219 6.950274 4.843799 46 H 4.576507 5.518793 6.321877 4.472743 3.728925 47 H 8.292500 8.711049 10.397974 8.663970 6.866719 48 H 7.056636 7.811196 8.691444 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652942 6.785304 0.000000 19 C 1.384971 2.785529 8.011554 0.000000 20 C 2.757381 1.391025 8.125043 2.427062 0.000000 21 C 3.398250 4.132818 6.915234 4.112022 4.747398 22 C 6.644239 7.238614 1.376670 8.005039 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937633 7.779132 1.463986 9.284298 9.147342 25 C 4.561356 4.133156 7.410137 5.151626 4.764445 26 C 9.121608 9.109677 2.503675 10.488016 10.479498 27 C 8.189524 7.618629 2.481668 9.477546 8.978179 28 C 10.332903 10.122519 3.772718 11.688855 11.501405 29 C 9.516757 8.798200 3.758763 10.787561 10.145740 30 C 10.519777 9.991712 4.270894 11.834503 11.358799 31 C 11.868972 11.216738 5.694624 13.168425 12.572311 32 H 2.771006 3.854333 4.307780 4.000756 4.827648 33 H 4.134161 4.467380 3.689337 5.458064 5.719730 34 H 2.953701 4.202041 4.712417 4.239624 5.204924 35 H 4.546920 3.780463 4.080559 5.564571 4.938332 36 H 3.360269 2.960924 5.333395 4.143559 3.810363 37 H 4.562565 4.593472 4.286898 5.526247 5.547665 38 H 3.975308 2.859803 4.931769 5.023496 4.171707 39 H 3.352227 1.084794 6.559277 3.870277 2.149071 40 H 2.153697 3.868231 8.676516 1.082756 3.412560 41 H 3.840957 2.165474 8.884219 3.401755 1.083674 42 H 3.304547 4.625575 7.149600 3.949615 5.126901 43 H 7.556697 8.270395 2.221127 8.909112 9.537270 44 H 5.442338 4.662468 8.145648 5.907557 5.177378 45 H 9.206428 9.464176 2.733837 10.581691 10.814139 46 H 7.460305 6.697845 2.672942 8.696707 8.036808 47 H 11.246461 11.135028 4.648315 12.614022 12.515306 48 H 9.887340 8.919513 4.628504 11.099327 10.227217 21 22 23 24 25 21 C 0.000000 22 C 6.822451 0.000000 23 C 4.715852 8.826913 0.000000 24 C 8.015673 2.532543 9.799259 0.000000 25 C 2.087027 7.661839 5.218808 8.234156 0.000000 26 C 8.981399 3.011713 11.080041 1.404342 9.261848 27 C 8.359421 3.777738 9.799749 1.403848 8.266755 28 C 10.103767 4.394477 12.196943 2.426249 10.189296 29 C 9.553233 4.954471 11.041516 2.426297 9.290091 30 C 10.372542 5.211439 12.188594 2.807018 10.209943 31 C 11.645183 6.610796 13.462797 4.230760 11.347713 32 H 4.770003 4.221318 4.859737 5.680580 5.927198 33 H 3.262626 3.774058 6.107616 4.757472 3.892978 34 H 2.650980 4.422578 5.192514 6.020990 4.134867 35 H 6.310532 4.895822 5.697989 4.861720 6.502511 36 H 5.952623 5.809977 4.304388 6.361607 6.444822 37 H 6.866546 4.715936 5.935546 5.297396 7.529010 38 H 3.742339 5.586286 5.068582 5.674462 3.229593 39 H 4.618485 7.203056 3.374069 7.385821 4.196531 40 H 4.577172 8.523340 2.162685 10.010630 5.859957 41 H 5.573528 9.382948 2.144536 9.808630 5.262127 42 H 1.081447 6.861778 4.813636 8.359136 3.148170 43 H 7.536192 1.080725 9.794388 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844124 1.080972 45 H 8.996187 2.704569 11.294481 2.164001 9.484770 46 H 7.834353 4.049564 8.919993 2.147520 7.655899 47 H 10.903334 5.051732 13.173587 3.409847 11.039520 48 H 9.984784 5.899787 11.222017 3.410148 9.529523 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741059 5.209332 6.884889 6.446812 7.200026 34 H 6.968985 6.610286 8.231655 7.929719 8.666333 35 H 6.237944 4.591993 7.165652 5.782388 6.978711 36 H 7.689029 6.282068 8.735393 7.520616 8.669846 37 H 6.525645 5.380225 7.588825 6.625052 7.640023 38 H 6.927718 5.477789 7.828270 6.573600 7.680973 39 H 8.745044 7.051319 9.651854 8.141091 9.390689 40 H 11.157758 10.306813 12.405428 11.642962 12.637149 41 H 11.167972 9.505744 12.116077 10.595920 11.863553 42 H 9.267091 8.844337 10.465027 10.091679 10.850357 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871564 8.744925 10.700536 9.666187 10.613158 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525651 3.316514 0.000000 34 H 10.042055 2.568176 1.776905 0.000000 35 H 8.212492 3.060543 4.277593 4.711521 0.000000 36 H 9.939490 2.498364 4.737838 4.517162 1.773380 37 H 8.931195 2.488305 4.909996 4.843103 1.770721 38 H 8.867186 4.030567 2.555720 3.492005 3.459658 39 H 10.549106 4.303485 4.500032 4.654179 3.452653 40 H 13.996526 4.535659 6.139005 4.710073 6.449232 41 H 13.014388 5.802452 6.568517 6.208112 5.489300 42 H 12.167152 4.674468 3.657795 2.545815 6.692556 43 H 6.610311 5.158102 4.583007 5.177582 5.960977 44 H 11.668116 6.869325 4.780867 5.186826 7.116732 45 H 4.580516 6.830771 5.825700 6.881523 6.736958 46 H 4.595249 5.571590 4.830418 6.194135 3.668964 47 H 2.673512 8.947458 7.715790 9.021608 8.206357 48 H 2.673172 8.046935 7.012823 8.528802 5.965375 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104052 4.639256 2.387842 0.000000 40 H 4.960547 6.192840 5.999590 4.952950 0.000000 41 H 4.473541 6.240571 4.724706 2.500612 4.299698 42 H 6.162545 6.978824 4.552290 5.275181 4.177128 43 H 6.856770 5.698229 6.559156 8.254746 9.361430 44 H 7.136284 8.290828 3.751836 4.565409 6.644438 45 H 8.031276 6.813739 7.362317 9.210999 11.165100 46 H 5.407509 4.681465 4.687161 6.078940 9.574621 47 H 9.740697 8.542522 8.813432 10.690447 13.293832 48 H 7.737332 6.977528 6.755384 8.162071 12.009009 41 42 43 44 45 41 H 0.000000 42 H 6.042024 0.000000 43 H 10.422133 7.509668 0.000000 44 H 5.473248 4.164447 9.284219 0.000000 45 H 11.576965 9.168720 2.217595 10.168291 0.000000 46 H 8.515179 8.369228 4.798170 8.110248 4.296964 47 H 13.152774 11.223695 4.673012 11.555615 2.455545 48 H 10.572279 10.600289 6.336224 9.806962 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935859 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831550893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3487. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2395 719. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000566 -0.000004499 -0.000002116 2 9 -0.000000436 -0.000003171 -0.000002480 3 9 0.000000396 0.000002257 -0.000003313 4 8 0.000000305 0.000001910 0.000000651 5 7 -0.000000214 -0.000001502 0.000003179 6 7 0.000000179 -0.000000227 -0.000001276 7 7 -0.000000125 0.000000183 0.000004367 8 7 -0.000000246 -0.000001556 0.000005142 9 7 0.000000358 0.000003296 0.000003500 10 6 0.000000023 0.000000124 -0.000000450 11 6 -0.000000059 -0.000000487 -0.000002731 12 6 -0.000000299 -0.000001898 0.000001298 13 6 0.000000147 0.000000642 -0.000001316 14 6 0.000000359 0.000001634 -0.000004181 15 6 -0.000000203 -0.000001543 -0.000001782 16 6 -0.000000091 -0.000000991 -0.000002173 17 6 0.000000456 0.000002895 -0.000000969 18 6 -0.000000280 -0.000001755 -0.000000533 19 6 0.000000010 -0.000000508 -0.000002891 20 6 0.000000553 0.000003478 -0.000001673 21 6 -0.000000683 -0.000002833 0.000003285 22 6 -0.000000600 -0.000004000 -0.000001175 23 6 0.000000375 0.000001788 -0.000002694 24 6 -0.000000111 -0.000000669 0.000000322 25 6 -0.000000208 0.000000102 0.000005786 26 6 -0.000000336 -0.000001992 0.000000746 27 6 0.000000204 0.000001750 0.000000566 28 6 -0.000000239 -0.000001011 0.000001695 29 6 0.000000360 0.000002786 0.000001360 30 6 0.000000088 0.000001371 0.000001938 31 6 0.000000521 0.000002631 0.000002773 32 1 -0.000000185 -0.000001847 -0.000003564 33 1 -0.000000330 -0.000002126 0.000002106 34 1 -0.000000562 -0.000003623 0.000000432 35 1 0.000000530 0.000002972 -0.000003228 36 1 0.000000437 0.000002336 -0.000004703 37 1 0.000000317 0.000001159 -0.000005728 38 1 0.000000229 0.000002126 0.000002257 39 1 0.000000644 0.000004223 -0.000000235 40 1 -0.000000183 -0.000001840 -0.000003677 41 1 0.000000822 0.000005211 -0.000001445 42 1 -0.000000706 -0.000004298 0.000002485 43 1 -0.000000833 -0.000005456 -0.000000889 44 1 0.000000046 0.000001395 0.000007010 45 1 -0.000000588 -0.000003855 0.000000496 46 1 0.000000401 0.000002794 0.000000161 47 1 -0.000000329 -0.000002029 0.000002010 48 1 0.000000653 0.000004652 0.000001655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007010 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000033 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 31 DE= 4.00D-11 DEPred=-2.26D-12 R=-1.77D+01 Trust test=-1.77D+01 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00287 0.00468 0.00526 Eigenvalues --- 0.00581 0.00988 0.01327 0.01457 0.01510 Eigenvalues --- 0.01575 0.01803 0.01886 0.02031 0.02042 Eigenvalues --- 0.02115 0.02123 0.02134 0.02153 0.02171 Eigenvalues --- 0.02173 0.02193 0.02208 0.02213 0.02232 Eigenvalues --- 0.02240 0.02257 0.02266 0.02274 0.02356 Eigenvalues --- 0.02404 0.02461 0.02844 0.03645 0.03920 Eigenvalues --- 0.04496 0.04846 0.05048 0.05435 0.05636 Eigenvalues --- 0.05671 0.05849 0.06006 0.06211 0.06972 Eigenvalues --- 0.07707 0.08072 0.08272 0.09294 0.12349 Eigenvalues --- 0.14669 0.15699 0.15950 0.15988 0.15999 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16026 Eigenvalues --- 0.16038 0.16060 0.16121 0.16282 0.17318 Eigenvalues --- 0.17569 0.19355 0.19588 0.21529 0.22045 Eigenvalues --- 0.22556 0.22985 0.23375 0.23453 0.23855 Eigenvalues --- 0.24156 0.24261 0.24777 0.24943 0.24992 Eigenvalues --- 0.25029 0.25214 0.25650 0.26015 0.27141 Eigenvalues --- 0.28029 0.28237 0.29394 0.30280 0.30895 Eigenvalues --- 0.32357 0.33393 0.33858 0.34339 0.34401 Eigenvalues --- 0.34504 0.34582 0.34636 0.34881 0.35300 Eigenvalues --- 0.35376 0.35406 0.35477 0.35559 0.35652 Eigenvalues --- 0.35746 0.35860 0.35923 0.36143 0.36479 Eigenvalues --- 0.36725 0.41502 0.41966 0.42210 0.42334 Eigenvalues --- 0.43194 0.43679 0.45120 0.45196 0.46076 Eigenvalues --- 0.46700 0.46970 0.47102 0.47435 0.47728 Eigenvalues --- 0.48106 0.48406 0.49437 0.50405 0.50946 Eigenvalues --- 0.52247 0.53254 0.54581 0.55446 0.58874 Eigenvalues --- 0.62155 0.63412 1.22345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.44151362D-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= 1.07309414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000555 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 -0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 -0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87597 -0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A26 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 A30 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92747 A33 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.98678 0.00000 0.00000 0.00000 0.00000 1.98678 A37 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 -0.00000 0.00000 -0.00000 -0.00000 2.04509 A41 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A42 2.13349 0.00000 0.00000 0.00000 0.00000 2.13349 A43 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 2.00094 0.00000 0.00000 0.00000 0.00000 2.00094 A46 2.08128 -0.00000 0.00000 -0.00000 -0.00000 2.08128 A47 2.20096 0.00000 0.00000 0.00000 0.00000 2.20096 A48 2.04563 -0.00000 0.00000 -0.00000 -0.00000 2.04563 A49 2.11310 0.00000 0.00000 0.00000 0.00000 2.11310 A50 2.12446 0.00000 0.00000 -0.00000 -0.00000 2.12446 A51 2.06670 -0.00000 0.00000 -0.00000 -0.00000 2.06670 A52 2.12242 0.00000 0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A54 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 -0.00000 0.00000 -0.00000 -0.00000 2.13616 A56 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A58 2.10452 -0.00000 0.00000 -0.00000 -0.00000 2.10452 A59 2.25044 -0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 A62 2.13043 0.00000 0.00000 0.00000 0.00000 2.13043 A63 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A64 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 0.00000 0.00000 -0.00000 -0.00000 2.06990 A66 2.01609 0.00000 0.00000 0.00000 0.00000 2.01609 A67 2.11531 -0.00000 0.00000 -0.00000 -0.00000 2.11531 A68 2.15176 -0.00000 0.00000 -0.00000 -0.00000 2.15176 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A71 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A74 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A76 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A77 2.08973 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-1.03696 D11 1.04758 0.00000 0.00000 -0.00000 -0.00000 1.04758 D12 3.10291 0.00000 0.00000 -0.00000 -0.00000 3.10291 D13 1.91479 -0.00000 0.00000 -0.00000 -0.00000 1.91479 D14 -2.28386 -0.00000 0.00000 -0.00000 -0.00000 -2.28386 D15 -0.22853 -0.00000 0.00000 -0.00000 -0.00000 -0.22853 D16 -0.02323 -0.00000 0.00000 -0.00000 -0.00000 -0.02323 D17 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D18 -2.99017 -0.00000 0.00000 -0.00000 -0.00000 -2.99017 D19 0.16089 -0.00000 0.00000 0.00000 0.00000 0.16089 D20 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 3.12907 -0.00000 0.00000 -0.00000 -0.00000 3.12907 D22 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D23 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D24 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D25 3.12794 -0.00000 0.00000 -0.00000 -0.00000 3.12794 D26 0.01860 0.00000 0.00000 0.00000 0.00000 0.01860 D27 -3.13299 0.00000 0.00000 0.00000 0.00000 -3.13298 D28 -0.00833 -0.00000 0.00000 -0.00000 -0.00000 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-2.92977 D47 1.25236 0.00000 0.00000 0.00000 0.00000 1.25236 D48 -3.05223 -0.00000 0.00000 0.00000 0.00000 -3.05222 D49 0.07956 -0.00000 0.00000 0.00000 0.00000 0.07956 D50 1.17703 0.00000 0.00000 0.00000 0.00000 1.17703 D51 -1.97438 0.00000 0.00000 0.00000 0.00000 -1.97438 D52 -0.94644 0.00000 0.00000 0.00000 0.00000 -0.94643 D53 2.18535 0.00000 0.00000 0.00000 0.00000 2.18535 D54 1.11811 0.00000 0.00000 0.00000 0.00000 1.11811 D55 -0.98015 0.00000 0.00000 0.00000 0.00000 -0.98015 D56 -3.07399 0.00000 0.00000 0.00000 0.00000 -3.07399 D57 -1.06576 -0.00000 0.00000 0.00000 0.00000 -1.06576 D58 3.11916 0.00000 0.00000 0.00000 0.00000 3.11916 D59 1.02533 0.00000 0.00000 0.00000 0.00000 1.02533 D60 -3.13082 -0.00000 0.00000 0.00000 0.00000 -3.13082 D61 1.05410 -0.00000 0.00000 0.00000 0.00000 1.05410 D62 -1.03973 0.00000 0.00000 0.00000 0.00000 -1.03973 D63 1.78193 0.00000 0.00000 -0.00000 -0.00000 1.78193 D64 -1.35350 0.00000 0.00000 -0.00000 -0.00000 -1.35350 D65 -2.32867 -0.00000 0.00000 -0.00000 -0.00000 -2.32867 D66 0.81908 -0.00000 0.00000 -0.00000 -0.00000 0.81908 D67 -0.24602 -0.00000 0.00000 -0.00000 -0.00000 -0.24602 D68 2.90173 0.00000 0.00000 -0.00000 -0.00000 2.90173 D69 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D70 3.12890 -0.00000 0.00000 -0.00000 -0.00000 3.12890 D71 -3.13165 0.00000 0.00000 0.00000 0.00000 -3.13165 D72 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D73 -3.13168 0.00000 0.00000 0.00000 0.00000 -3.13168 D74 0.01617 0.00000 0.00000 -0.00000 -0.00000 0.01617 D75 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D76 -3.13463 -0.00000 0.00000 -0.00000 -0.00000 -3.13463 D77 3.13237 -0.00000 0.00000 -0.00000 -0.00000 3.13237 D78 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D79 0.00380 -0.00000 0.00000 -0.00000 -0.00000 0.00380 D80 -3.13548 0.00000 0.00000 0.00000 0.00000 -3.13548 D81 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D82 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D83 3.13640 0.00000 0.00000 0.00000 0.00000 3.13640 D84 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D85 0.00440 0.00000 0.00000 0.00000 0.00000 0.00440 D86 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13368 D87 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D88 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D89 -3.13724 -0.00000 0.00000 -0.00000 -0.00000 -3.13725 D90 0.00403 -0.00000 0.00000 -0.00000 -0.00000 0.00403 D91 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D92 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D93 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D94 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D95 -0.00286 -0.00000 0.00000 -0.00000 -0.00000 -0.00286 D96 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D101 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D102 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D103 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D106 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 D108 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D113 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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 0.000006 0.000004 NO Predicted change in Energy=-1.706503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756763 -1.463331 2.590223 2 9 0 -3.559239 -1.032238 1.725579 3 9 0 -6.951382 -0.992168 -1.509293 4 8 0 -0.808942 0.390012 -1.203140 5 7 0 -2.248182 1.997367 0.860096 6 7 0 1.598802 -1.026098 0.197811 7 7 0 -2.025978 2.787795 -0.225275 8 7 0 -3.928465 3.412568 0.843228 9 7 0 8.788624 0.601329 -1.730262 10 6 0 -1.522583 -0.148612 -0.111013 11 6 0 -0.843423 -1.504851 0.246834 12 6 0 -1.420195 0.829670 1.081706 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413163 -0.975009 15 6 0 0.514969 -1.314129 0.856839 16 6 0 -3.938974 -0.816876 0.439990 17 6 0 -3.441780 -0.172458 -1.786962 18 6 0 2.686996 -0.897977 1.032972 19 6 0 -5.272552 -1.026810 0.130727 20 6 0 -4.769493 -0.370994 -2.151260 21 6 0 -3.388891 2.375583 1.466481 22 6 0 2.413391 -1.098333 2.367220 23 6 0 -5.663612 -0.796056 -1.180327 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062774 3.616442 -0.179605 26 6 0 5.137468 -0.439735 1.264465 27 6 0 4.124790 -0.398469 -0.927109 28 6 0 6.368048 -0.137391 0.709299 29 6 0 5.351212 -0.096015 -1.494301 30 6 0 6.486147 0.037157 -0.679485 31 6 0 7.750337 0.347186 -1.256329 32 1 0 -1.484368 -1.973050 1.002715 33 1 0 -0.378956 1.148512 1.184845 34 1 0 -1.743002 0.371846 2.017647 35 1 0 -0.114835 -1.967036 -1.734304 36 1 0 -1.749478 -2.572388 -1.408164 37 1 0 -0.344342 -3.385409 -0.699414 38 1 0 -1.062431 1.327941 -1.271244 39 1 0 -2.720114 0.155199 -2.527648 40 1 0 -5.976213 -1.355162 0.885318 41 1 0 -5.111547 -0.201556 -3.165479 42 1 0 -3.769938 1.876580 2.347007 43 1 0 3.086806 -1.061548 3.211687 44 1 0 -3.185822 4.400342 -0.913675 45 1 0 5.065971 -0.571310 2.339736 46 1 0 3.243804 -0.501682 -1.551120 47 1 0 7.244011 -0.034484 1.340906 48 1 0 5.441028 0.039098 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422819 0.000000 3 F 8.743199 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898925 3.412688 6.055693 2.985288 0.000000 6 N 2.573683 5.379545 8.719002 3.124941 4.937535 7 N 5.808851 4.555148 6.340065 2.861251 1.360949 8 N 6.984107 4.546556 5.837302 4.801551 2.196913 9 N 9.350947 12.925986 15.822006 9.614353 11.422345 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128212 6.376049 2.386235 3.822953 12 C 3.503231 2.908056 6.373885 2.405712 1.448513 13 C 4.961957 2.372198 4.139640 2.421379 2.835913 14 C 3.988681 4.128360 6.376085 2.812893 5.003904 15 C 1.756516 4.175326 7.838918 2.983345 4.312890 16 C 5.204935 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624877 18 C 2.543709 6.285951 9.968466 4.345192 5.724411 19 C 6.526278 2.340731 2.347198 4.869332 4.338713 20 C 7.363041 4.114832 2.357672 4.142950 4.586329 21 C 5.760773 3.421899 5.734834 4.210167 1.346093 22 C 1.710956 6.007361 10.135956 5.034488 5.795260 23 C 7.475528 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673170 11.129758 5.174541 6.764823 25 C 6.932886 5.048409 6.174839 4.066600 2.089484 26 C 4.689985 8.729055 12.415281 6.491328 7.787862 27 C 4.984894 8.153694 11.107341 5.003959 7.039099 28 C 6.064859 10.019212 13.529967 7.446123 8.878027 29 C 6.297766 9.520519 12.335199 6.186153 8.226556 30 C 6.765228 10.384495 13.502418 7.322366 9.083019 31 C 8.184376 11.777143 14.764769 8.559551 10.352426 32 H 2.793325 2.390137 6.095947 3.302432 4.045734 33 H 3.175952 3.893876 7.418738 2.542180 2.078467 34 H 3.153497 2.314190 6.436386 3.353546 2.058507 35 H 4.440150 4.970771 6.909369 2.513881 5.196015 36 H 4.847509 3.932892 5.437567 3.114876 5.126048 37 H 3.965921 4.664073 7.073648 3.837108 5.918696 38 H 5.100157 4.559106 6.333982 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337100 3.884986 40 H 6.946320 2.579163 2.610916 5.840204 5.013811 41 H 8.316084 5.198283 2.598656 4.765831 5.407345 42 H 5.630736 2.981910 5.763884 4.856020 2.131017 43 H 2.444739 6.810234 11.093137 6.064204 6.583998 44 H 7.886948 6.051284 6.604042 4.670771 3.130451 45 H 4.407689 8.659325 12.625725 6.927533 7.892039 46 H 4.925533 7.569653 10.207064 4.164247 6.497778 47 H 6.759201 10.856045 14.510341 8.455910 9.719122 48 H 7.127218 10.028926 12.480153 6.406680 8.643159 6 7 8 9 10 6 N 0.000000 7 N 5.278618 0.000000 8 N 7.118216 2.269691 0.000000 9 N 7.619680 11.135584 13.275928 0.000000 10 C 3.257053 2.981434 4.402369 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652326 2.430931 3.608276 10.591472 1.545994 13 C 4.679384 3.327899 4.134500 11.881994 1.529523 14 C 2.976088 5.405382 6.876974 10.040332 2.541309 15 C 1.300759 4.945013 6.487369 8.877806 2.539051 16 C 5.547016 4.134705 4.248637 12.988959 2.566929 17 C 5.484112 3.634069 4.472938 12.254989 2.548076 18 C 1.377707 6.113936 7.898172 6.863909 4.426150 19 C 6.871681 5.021771 4.692793 14.276932 3.859007 20 C 6.819272 4.605892 4.897921 13.599456 3.841157 21 C 6.169120 2.211219 1.324735 12.714520 3.513283 22 C 2.318429 6.444456 7.930316 7.766712 4.747157 23 C 7.395595 5.195045 4.981770 14.530046 4.325591 24 C 2.451993 6.931054 8.879274 5.400051 5.563462 25 C 6.589834 1.328040 1.355423 12.326844 4.068480 26 C 3.742156 7.996951 9.859453 4.835612 6.806832 27 C 2.835486 6.962528 9.083667 4.836941 5.711503 28 C 4.878230 8.938110 10.892122 3.515160 7.933164 29 C 4.220057 8.021828 10.192478 3.515362 7.011798 30 C 5.078022 8.957041 11.053334 2.593033 8.031029 31 C 6.468525 10.128967 12.255575 1.169291 9.356527 32 H 3.324233 4.946407 5.916412 10.937593 2.137855 33 H 3.100756 2.718155 4.223939 9.635444 2.160940 34 H 4.053851 3.308714 3.924474 11.180995 2.202421 35 H 2.748632 5.342102 7.080084 9.266504 2.814870 36 H 4.022579 5.496110 6.755475 11.010350 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844708 2.038049 4.126840 9.888476 1.933413 39 H 5.241814 3.565572 4.840803 11.544951 2.714131 40 H 7.613264 5.831112 5.189056 15.121823 4.720515 41 H 7.551183 5.205934 5.525515 13.997115 4.713091 42 H 6.470545 3.238572 2.155399 13.265289 3.897932 43 H 3.361378 7.264345 8.651088 7.726497 5.755020 44 H 7.319445 2.102247 2.148005 12.589149 4.909544 45 H 4.100725 8.255823 9.950412 5.638981 7.042293 46 H 2.457601 6.352096 8.514440 5.656302 4.991694 47 H 5.844515 9.815849 11.702738 3.496021 8.886747 48 H 4.851997 8.294304 10.526052 3.496104 7.386426 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050398 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176957 3.076875 1.394959 3.829455 4.500959 17 C 3.558519 3.649701 1.396586 3.588752 4.893767 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849723 5.839964 20 C 4.738198 4.807438 2.440928 4.651965 6.153349 21 C 4.798407 2.532521 3.406629 5.984234 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168724 6.526354 24 C 4.931253 5.629302 7.047411 5.294137 3.579479 25 C 5.597769 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681895 8.310133 6.608633 4.722099 27 C 5.223539 6.024161 7.124954 5.282935 4.129372 28 C 7.354531 7.856884 9.433622 7.668510 5.972019 29 C 6.587098 7.303742 8.403613 6.555106 5.513702 30 C 7.547082 8.138803 9.484078 7.653671 6.311991 31 C 8.918645 9.476172 10.789512 8.949958 7.718549 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852355 1.093836 3.456277 4.182664 2.640320 34 H 2.732584 1.090777 2.895446 4.204901 3.047691 35 H 2.160871 4.177971 3.507358 1.090905 2.745352 36 H 2.167853 4.228696 2.674888 1.093018 3.441100 37 H 2.163555 4.700717 4.001424 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738380 3.895142 2.130899 3.585312 4.907080 40 H 5.174515 5.056616 3.427929 5.639415 6.491374 41 H 5.617770 5.720847 3.426245 5.351352 7.005322 42 H 4.940577 2.866758 3.709312 6.205277 5.546319 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457935 4.455187 4.811633 7.233168 7.034611 45 H 6.338192 6.753942 8.535218 6.950275 4.843799 46 H 4.576506 5.518800 6.321876 4.472741 3.728925 47 H 8.292500 8.711051 10.397973 8.663970 6.866719 48 H 7.056636 7.811203 8.691442 6.854516 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652945 6.785300 0.000000 19 C 1.384971 2.785529 8.011557 0.000000 20 C 2.757381 1.391025 8.125040 2.427062 0.000000 21 C 3.398245 4.132820 6.915238 4.112018 4.747399 22 C 6.644243 7.238612 1.376670 8.005044 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937635 7.779127 1.463986 9.284300 9.147338 25 C 4.561353 4.133160 7.410140 5.151622 4.764448 26 C 9.121611 9.109673 2.503675 10.488018 10.479493 27 C 8.189525 7.618623 2.481668 9.477545 8.978172 28 C 10.332905 10.122513 3.772718 11.688857 11.501400 29 C 9.516758 8.798194 3.758763 10.787560 10.145732 30 C 10.519779 9.991706 4.270894 11.834503 11.358792 31 C 11.868973 11.216732 5.694624 13.168425 12.572304 32 H 2.771009 3.854334 4.307780 4.000759 4.827649 33 H 4.134161 4.467380 3.689342 5.458064 5.719730 34 H 2.953702 4.202043 4.712422 4.239625 5.204926 35 H 4.546918 3.780456 4.080558 5.564567 4.938325 36 H 3.360265 2.960918 5.333394 4.143555 3.810357 37 H 4.562563 4.593467 4.286898 5.526245 5.547659 38 H 3.975307 2.859802 4.931767 5.023494 4.171705 39 H 3.352227 1.084794 6.559270 3.870277 2.149071 40 H 2.153697 3.868231 8.676520 1.082756 3.412560 41 H 3.840957 2.165474 8.884214 3.401755 1.083674 42 H 3.304542 4.625575 7.149605 3.949610 5.126901 43 H 7.556702 8.270393 2.221127 8.909118 9.537269 44 H 5.442335 4.662472 8.145650 5.907554 5.177382 45 H 9.206431 9.464172 2.733837 10.581694 10.814136 46 H 7.460306 6.697839 2.672942 8.696705 8.036802 47 H 11.246464 11.135023 4.648315 12.614024 12.515301 48 H 9.887340 8.919506 4.628505 11.099325 10.227209 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015678 2.532543 9.799257 0.000000 25 C 2.087027 7.661841 5.218807 8.234160 0.000000 26 C 8.981404 3.011713 11.080040 1.404342 9.261850 27 C 8.359428 3.777738 9.799745 1.403848 8.266762 28 C 10.103773 4.394477 12.196941 2.426249 10.189299 29 C 9.553242 4.954471 11.041512 2.426297 9.290098 30 C 10.372549 5.211439 12.188590 2.807018 10.209949 31 C 11.645191 6.610796 13.462793 4.230760 11.347719 32 H 4.770000 4.221318 4.859740 5.680580 5.927198 33 H 3.262626 3.774059 6.107616 4.757477 3.892979 34 H 2.650980 4.422582 5.192515 6.020995 4.134866 35 H 6.310531 4.895821 5.697983 4.861719 6.502512 36 H 5.952619 5.809977 4.304382 6.361606 6.444821 37 H 6.866543 4.715936 5.935542 5.297396 7.529011 38 H 3.742340 5.586284 5.068579 5.674461 3.229595 39 H 4.618488 7.203051 3.374069 7.385814 4.196537 40 H 4.577166 8.523347 2.162685 10.010633 5.859952 41 H 5.573530 9.382945 2.144536 9.808623 5.262132 42 H 1.081447 6.861783 4.813634 8.359142 3.148170 43 H 7.536197 1.080724 9.794390 2.938618 8.438115 44 H 3.131458 8.505933 5.763081 8.844127 1.080972 45 H 8.996191 2.704569 11.294481 2.164001 9.484769 46 H 7.834361 4.049564 8.919989 2.147520 7.655908 47 H 10.903339 5.051732 13.173585 3.409847 11.039522 48 H 9.984794 5.899787 11.222011 3.410148 9.529533 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741062 5.209340 6.884893 6.446820 7.200033 34 H 6.968989 6.610292 8.231661 7.929726 8.666340 35 H 6.237944 4.591992 7.165651 5.782386 6.978710 36 H 7.689029 6.282067 8.735392 7.520614 8.669845 37 H 6.525646 5.380223 7.588825 6.625050 7.640022 38 H 6.927715 5.477790 7.828267 6.573600 7.680972 39 H 8.745036 7.051311 9.651845 8.141082 9.390680 40 H 11.157762 10.306814 12.405431 11.642963 12.637151 41 H 11.167965 9.505736 12.116069 10.595910 11.863544 42 H 9.267097 8.844344 10.465034 10.091688 10.850365 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871565 8.744931 10.700538 9.666194 10.613163 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873247 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525658 3.316513 0.000000 34 H 10.042062 2.568174 1.776905 0.000000 35 H 8.212491 3.060543 4.277596 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517160 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030566 2.555720 3.492005 3.459659 39 H 10.549097 4.303484 4.500032 4.654180 3.452645 40 H 13.996528 4.535663 6.139005 4.710074 6.449229 41 H 13.014378 5.802453 6.568517 6.208114 5.489291 42 H 12.167161 4.674464 3.657795 2.545815 6.692553 43 H 6.610311 5.158102 4.583008 5.177586 5.960976 44 H 11.668121 6.869326 4.780867 5.186826 7.116734 45 H 4.580516 6.830772 5.825701 6.881527 6.736958 46 H 4.595249 5.571589 4.830428 6.194142 3.668961 47 H 2.673512 8.947458 7.715793 9.021613 8.206357 48 H 2.673173 8.046935 7.012833 8.528809 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104047 4.639250 2.387841 0.000000 40 H 4.960542 6.192839 5.999588 4.952950 0.000000 41 H 4.473534 6.240565 4.724704 2.500612 4.299698 42 H 6.162539 6.978820 4.552290 5.275182 4.177121 43 H 6.856770 5.698229 6.559153 8.254741 9.361437 44 H 7.136285 8.290829 3.751839 4.565417 6.644433 45 H 8.031277 6.813742 7.362313 9.210991 11.165106 46 H 5.407506 4.681461 4.687164 6.078932 9.574621 47 H 9.740698 8.542524 8.813428 10.690439 13.293836 48 H 7.737330 6.977526 6.755386 8.162062 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042025 0.000000 43 H 10.422131 7.509674 0.000000 44 H 5.473254 4.164447 9.284219 0.000000 45 H 11.576960 9.168725 2.217595 10.168289 0.000000 46 H 8.515170 8.369236 4.798170 8.110257 4.296964 47 H 13.152766 11.223702 4.673012 11.555616 2.455545 48 H 10.572268 10.600298 6.336224 9.806971 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4830711924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 4.70D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2815 2624. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000671 -0.000004481 -0.000002177 2 9 -0.000000381 -0.000003200 -0.000002510 3 9 0.000000439 0.000002271 -0.000003298 4 8 0.000000253 0.000002105 0.000000683 5 7 -0.000000427 -0.000001735 0.000003023 6 7 -0.000000224 -0.000000396 -0.000001056 7 7 -0.000000020 0.000000330 0.000004612 8 7 -0.000000448 -0.000001780 0.000005030 9 7 0.000000446 0.000003394 0.000003521 10 6 0.000000050 0.000000036 -0.000000417 11 6 0.000000037 -0.000000498 -0.000002514 12 6 -0.000000359 -0.000002024 0.000001243 13 6 0.000000114 0.000000691 -0.000001179 14 6 0.000000355 0.000001602 -0.000004162 15 6 -0.000000166 -0.000001451 -0.000002072 16 6 -0.000000096 -0.000000960 -0.000002286 17 6 0.000000468 0.000002909 -0.000000977 18 6 -0.000000184 -0.000001652 -0.000000775 19 6 -0.000000011 -0.000000490 -0.000002973 20 6 0.000000539 0.000003464 -0.000001664 21 6 -0.000000334 -0.000002670 0.000003607 22 6 -0.000000560 -0.000004053 -0.000000997 23 6 0.000000311 0.000001727 -0.000002583 24 6 -0.000000073 -0.000000635 0.000000137 25 6 -0.000000099 0.000000192 0.000005588 26 6 -0.000000304 -0.000001995 0.000000758 27 6 0.000000298 0.000001759 0.000000582 28 6 -0.000000145 -0.000000950 0.000001497 29 6 0.000000401 0.000002789 0.000001495 30 6 0.000000223 0.000001476 0.000001947 31 6 0.000000084 0.000002365 0.000002829 32 1 -0.000000169 -0.000001838 -0.000003617 33 1 -0.000000412 -0.000002086 0.000002084 34 1 -0.000000530 -0.000003594 0.000000363 35 1 0.000000516 0.000002947 -0.000003229 36 1 0.000000493 0.000002314 -0.000004700 37 1 0.000000320 0.000001163 -0.000005764 38 1 0.000000292 0.000002109 0.000002202 39 1 0.000000629 0.000004213 -0.000000225 40 1 -0.000000169 -0.000001833 -0.000003691 41 1 0.000000807 0.000005218 -0.000001479 42 1 -0.000000694 -0.000004248 0.000002477 43 1 -0.000000723 -0.000005457 -0.000000771 44 1 0.000000018 0.000001415 0.000006980 45 1 -0.000000596 -0.000003870 0.000000559 46 1 0.000000431 0.000002796 0.000000188 47 1 -0.000000372 -0.000002038 0.000002013 48 1 0.000000642 0.000004649 0.000001697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006980 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000034 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 32 DE= -3.37D-11 DEPred=-1.71D-12 R= 1.97D+01 Trust test= 1.97D+01 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00221 0.00286 0.00470 0.00525 Eigenvalues --- 0.00576 0.00988 0.01327 0.01458 0.01508 Eigenvalues --- 0.01570 0.01803 0.01887 0.02031 0.02042 Eigenvalues --- 0.02115 0.02124 0.02133 0.02153 0.02171 Eigenvalues --- 0.02173 0.02193 0.02208 0.02213 0.02232 Eigenvalues --- 0.02240 0.02258 0.02266 0.02274 0.02355 Eigenvalues --- 0.02400 0.02462 0.02852 0.03661 0.03916 Eigenvalues --- 0.04501 0.04848 0.05048 0.05437 0.05636 Eigenvalues --- 0.05671 0.05855 0.06009 0.06215 0.06978 Eigenvalues --- 0.07726 0.08078 0.08275 0.09294 0.12356 Eigenvalues --- 0.14674 0.15702 0.15945 0.15988 0.15999 Eigenvalues --- 0.16001 0.16004 0.16004 0.16010 0.16027 Eigenvalues --- 0.16040 0.16061 0.16119 0.16291 0.17322 Eigenvalues --- 0.17575 0.19356 0.19593 0.21509 0.22047 Eigenvalues --- 0.22558 0.22981 0.23376 0.23452 0.23846 Eigenvalues --- 0.24158 0.24268 0.24768 0.24937 0.24993 Eigenvalues --- 0.25031 0.25218 0.25643 0.26019 0.27126 Eigenvalues --- 0.28007 0.28264 0.29420 0.30339 0.30906 Eigenvalues --- 0.32350 0.33419 0.33821 0.34344 0.34398 Eigenvalues --- 0.34504 0.34583 0.34631 0.34872 0.35309 Eigenvalues --- 0.35374 0.35404 0.35476 0.35558 0.35653 Eigenvalues --- 0.35738 0.35853 0.35943 0.36125 0.36499 Eigenvalues --- 0.36733 0.41504 0.41947 0.42213 0.42345 Eigenvalues --- 0.43150 0.43709 0.45128 0.45217 0.46049 Eigenvalues --- 0.46700 0.46984 0.47104 0.47438 0.47711 Eigenvalues --- 0.48119 0.48399 0.49466 0.50337 0.50956 Eigenvalues --- 0.52246 0.53259 0.54558 0.55435 0.58925 Eigenvalues --- 0.62155 0.63470 1.22324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.23181195D-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= 1.07352857D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000471 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 3.31933 -0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 -0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 -0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 -0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 -0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A22 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A25 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 -0.00000 0.00000 -0.00000 -0.00000 2.14108 A28 2.11251 0.00000 0.00000 0.00000 0.00000 2.11252 A29 2.02955 -0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 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0.00000 2.10452 A59 2.25044 0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A62 2.13043 -0.00000 0.00000 -0.00000 -0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A65 2.06990 -0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 -0.00000 0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 0.00000 0.00000 0.00000 0.00000 2.15176 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09723 0.00000 0.00000 -0.00000 -0.00000 2.09723 A71 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A72 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A73 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A74 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A75 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A77 2.08973 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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 0.000005 0.000004 NO Predicted change in Energy=-1.350390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463333 2.590222 2 9 0 -3.559235 -1.032242 1.725580 3 9 0 -6.951386 -0.992168 -1.509283 4 8 0 -0.808943 0.390010 -1.203144 5 7 0 -2.248179 1.997367 0.860092 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025975 2.787793 -0.225281 8 7 0 -3.928460 3.412570 0.843223 9 7 0 8.788624 0.601334 -1.730256 10 6 0 -1.522583 -0.148613 -0.111016 11 6 0 -0.843423 -1.504852 0.246832 12 6 0 -1.420193 0.829670 1.081702 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975011 15 6 0 0.514968 -1.314130 0.856837 16 6 0 -3.938973 -0.816878 0.439992 17 6 0 -3.441785 -0.172457 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130732 20 6 0 -4.769499 -0.370993 -2.151256 21 6 0 -3.388886 2.375586 1.466478 22 6 0 2.413389 -1.098334 2.367220 23 6 0 -5.663615 -0.796057 -1.180321 24 6 0 3.994997 -0.576526 0.459340 25 6 0 -3.062770 3.616442 -0.179611 26 6 0 5.137467 -0.439739 1.264466 27 6 0 4.124790 -0.398464 -0.927107 28 6 0 6.368048 -0.137394 0.709301 29 6 0 5.351212 -0.096009 -1.494298 30 6 0 6.486147 0.037159 -0.679482 31 6 0 7.750336 0.347189 -1.256325 32 1 0 -1.484368 -1.973052 1.002712 33 1 0 -0.378954 1.148511 1.184840 34 1 0 -1.743000 0.371847 2.017644 35 1 0 -0.114834 -1.967038 -1.734306 36 1 0 -1.749477 -2.572389 -1.408166 37 1 0 -0.344341 -3.385411 -0.699416 38 1 0 -1.062431 1.327940 -1.271248 39 1 0 -2.720120 0.155202 -2.527648 40 1 0 -5.976210 -1.355165 0.885324 41 1 0 -5.111556 -0.201553 -3.165473 42 1 0 -3.769933 1.876586 2.347006 43 1 0 3.086804 -1.061549 3.211687 44 1 0 -3.185819 4.400340 -0.913683 45 1 0 5.065971 -0.571319 2.339736 46 1 0 3.243803 -0.501673 -1.551119 47 1 0 7.244011 -0.034491 1.340909 48 1 0 5.441027 0.039108 -2.567060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422812 0.000000 3 F 8.743196 4.687498 0.000000 4 O 4.502881 4.261963 6.303471 0.000000 5 N 4.898924 3.412693 6.055693 2.985287 0.000000 6 N 2.573682 5.379540 8.719003 3.124943 4.937532 7 N 5.808851 4.555153 6.340067 2.861249 1.360949 8 N 6.984106 4.546563 5.837301 4.801549 2.196913 9 N 9.350947 12.925981 15.822010 9.614355 11.422340 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128209 6.376049 2.386236 3.822953 12 C 3.503230 2.908057 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128358 6.376088 2.812892 5.003904 15 C 1.756516 4.175321 7.838918 2.983346 4.312888 16 C 5.204931 1.357689 3.592358 3.735446 3.309871 17 C 6.201118 3.618143 3.614738 2.754826 3.624875 18 C 2.543709 6.285946 9.968467 4.345194 5.724408 19 C 6.526274 2.340731 2.347198 4.869333 4.338715 20 C 7.363040 4.114832 2.357672 4.142951 4.586327 21 C 5.760772 3.421907 5.734835 4.210166 1.346093 22 C 1.710956 6.007354 10.135954 5.034490 5.795259 23 C 7.475525 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673165 11.129760 5.174543 6.764820 25 C 6.932886 5.048415 6.174840 4.066598 2.089484 26 C 4.689985 8.729050 12.415283 6.491331 7.787861 27 C 4.984894 8.153690 11.107344 5.003959 7.039092 28 C 6.064859 10.019207 13.529970 7.446127 8.878024 29 C 6.297766 9.520515 12.335203 6.186154 8.226550 30 C 6.765227 10.384490 13.502421 7.322368 9.083015 31 C 8.184376 11.777138 14.764773 8.559552 10.352421 32 H 2.793324 2.390132 6.095945 3.302433 4.045736 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436384 3.353546 2.058507 35 H 4.440150 4.970769 6.909374 2.513880 5.196015 36 H 4.847509 3.932892 5.437572 3.114875 5.126049 37 H 3.965921 4.664070 7.073652 3.837108 5.918696 38 H 5.100158 4.559108 6.333984 0.973964 2.529178 39 H 6.395385 4.494895 4.500793 2.337101 3.884982 40 H 6.946314 2.579163 2.610916 5.840204 5.013814 41 H 8.316084 5.198283 2.598656 4.765832 5.407342 42 H 5.630734 2.981920 5.763884 4.856020 2.131018 43 H 2.444739 6.810228 11.093135 6.064207 6.583997 44 H 7.886948 6.051290 6.604043 4.670768 3.130452 45 H 4.407689 8.659319 12.625725 6.927537 7.892040 46 H 4.925533 7.569649 10.207067 4.164246 6.497770 47 H 6.759201 10.856040 14.510343 8.455914 9.719121 48 H 7.127218 10.028922 12.480158 6.406679 8.643150 6 7 8 9 10 6 N 0.000000 7 N 5.278615 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619681 11.135578 13.275921 0.000000 10 C 3.257053 2.981433 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652324 2.430931 3.608275 10.591468 1.545994 13 C 4.679385 3.327900 4.134500 11.881995 1.529524 14 C 2.976087 5.405381 6.876974 10.040333 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547014 4.134708 4.248640 12.988958 2.566929 17 C 5.484115 3.634067 4.472934 12.254994 2.548076 18 C 1.377707 6.113934 7.898169 6.863909 4.426150 19 C 6.871680 5.021774 4.692796 14.276932 3.859007 20 C 6.819275 4.605891 4.897917 13.599462 3.841158 21 C 6.169117 2.211219 1.324735 12.714513 3.513283 22 C 2.318429 6.444455 7.930314 7.766711 4.747157 23 C 7.395596 5.195046 4.981769 14.530050 4.325591 24 C 2.451993 6.931050 8.879270 5.400050 5.563462 25 C 6.589831 1.328039 1.355423 12.326838 4.068479 26 C 3.742156 7.996950 9.859451 4.835612 6.806833 27 C 2.835486 6.962521 9.083660 4.836941 5.711501 28 C 4.878231 8.938108 10.892119 3.515160 7.933165 29 C 4.220057 8.021820 10.192470 3.515362 7.011797 30 C 5.078022 8.957036 11.053328 2.593033 8.031029 31 C 6.468525 10.128961 12.255568 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100753 2.718155 4.223939 9.635439 2.160940 34 H 4.053848 3.308714 3.924474 11.180990 2.202421 35 H 2.748632 5.342100 7.080083 9.266505 2.814870 36 H 4.022579 5.496111 6.755476 11.010351 2.758400 37 H 3.185462 6.415695 7.838252 10.018374 3.494471 38 H 3.844709 2.038047 4.126838 9.888475 1.933413 39 H 5.241819 3.565568 4.840796 11.544959 2.714131 40 H 7.613262 5.831116 5.189061 15.121822 4.720515 41 H 7.551187 5.205933 5.525508 13.997124 4.713092 42 H 6.470543 3.238572 2.155399 13.265281 3.897933 43 H 3.361379 7.264344 8.651086 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589143 4.909543 45 H 4.100725 8.255825 9.950413 5.638980 7.042294 46 H 2.457602 6.352086 8.514431 5.656302 4.991692 47 H 5.844516 9.815848 11.702736 3.496020 8.886748 48 H 4.851997 8.294294 10.526042 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500956 17 C 3.558521 3.649700 1.396586 3.588757 4.893769 18 C 3.667446 4.456022 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849725 5.839962 20 C 4.738199 4.807437 2.440928 4.651970 6.153350 21 C 4.798408 2.532521 3.406630 5.984236 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076057 2.796134 5.168728 6.526354 24 C 4.931253 5.629299 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503670 6.179399 26 C 6.159634 6.681894 8.310134 6.608632 4.722099 27 C 5.223539 6.024156 7.124955 5.282937 4.129372 28 C 7.354531 7.856882 9.433624 7.668510 5.972019 29 C 6.587099 7.303737 8.403613 6.555108 5.513702 30 C 7.547082 8.138799 9.484079 7.653672 6.311991 31 C 8.918645 9.476168 10.789513 8.949958 7.718548 32 H 1.096073 2.804569 2.641997 2.152147 2.110166 33 H 2.852354 1.093836 3.456277 4.182663 2.640318 34 H 2.732584 1.090777 2.895445 4.204901 3.047689 35 H 2.160871 4.177970 3.507361 1.090905 2.745352 36 H 2.167854 4.228697 2.674891 1.093018 3.441100 37 H 2.163555 4.700717 4.001426 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738383 3.895141 2.130899 3.585317 4.907083 40 H 5.174513 5.056616 3.427929 5.639416 6.491371 41 H 5.617772 5.720845 3.426245 5.351357 7.005324 42 H 4.940578 2.866759 3.709313 6.205280 5.546318 43 H 4.943032 5.331657 7.141329 5.843194 3.496206 44 H 6.457934 4.455186 4.811632 7.233167 7.034610 45 H 6.338191 6.753943 8.535219 6.950274 4.843799 46 H 4.576507 5.518793 6.321876 4.472744 3.728925 47 H 8.292500 8.711050 10.397974 8.663970 6.866719 48 H 7.056636 7.811197 8.691443 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652943 6.785303 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398249 4.132818 6.915235 4.112022 4.747397 22 C 6.644240 7.238613 1.376670 8.005040 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779130 1.463986 9.284299 9.147341 25 C 4.561356 4.133156 7.410137 5.151626 4.764445 26 C 9.121609 9.109677 2.503675 10.488016 10.479497 27 C 8.189523 7.618627 2.481668 9.477545 8.978177 28 C 10.332904 10.122518 3.772718 11.688856 11.501404 29 C 9.516756 8.798198 3.758763 10.787560 10.145738 30 C 10.519778 9.991710 4.270894 11.834503 11.358797 31 C 11.868972 11.216737 5.694624 13.168425 12.572309 32 H 2.771006 3.854334 4.307780 4.000756 4.827648 33 H 4.134161 4.467380 3.689339 5.458064 5.719730 34 H 2.953701 4.202041 4.712419 4.239624 5.204924 35 H 4.546919 3.780462 4.080559 5.564570 4.938331 36 H 3.360268 2.960923 5.333394 4.143558 3.810362 37 H 4.562564 4.593472 4.286897 5.526246 5.547664 38 H 3.975308 2.859803 4.931767 5.023496 4.171707 39 H 3.352227 1.084794 6.559275 3.870277 2.149071 40 H 2.153697 3.868231 8.676517 1.082756 3.412560 41 H 3.840957 2.165474 8.884218 3.401755 1.083674 42 H 3.304546 4.625574 7.149601 3.949614 5.126900 43 H 7.556699 8.270395 2.221127 8.909114 9.537270 44 H 5.442338 4.662468 8.145648 5.907557 5.177378 45 H 9.206429 9.464176 2.733837 10.581692 10.814139 46 H 7.460305 6.697843 2.672942 8.696706 8.036806 47 H 11.246462 11.135028 4.648315 12.614023 12.515305 48 H 9.887339 8.919511 4.628504 11.099326 10.227215 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715851 8.826914 0.000000 24 C 8.015674 2.532543 9.799259 0.000000 25 C 2.087027 7.661840 5.218808 8.234156 0.000000 26 C 8.981401 3.011713 11.080041 1.404342 9.261849 27 C 8.359421 3.777738 9.799748 1.403848 8.266755 28 C 10.103769 4.394477 12.196943 2.426249 10.189297 29 C 9.553234 4.954471 11.041515 2.426297 9.290091 30 C 10.372544 5.211439 12.188593 2.807018 10.209944 31 C 11.645185 6.610796 13.462796 4.230760 11.347713 32 H 4.770002 4.221318 4.859738 5.680580 5.927198 33 H 3.262626 3.774058 6.107615 4.757473 3.892978 34 H 2.650980 4.422579 5.192513 6.020992 4.134867 35 H 6.310532 4.895821 5.697988 4.861720 6.502511 36 H 5.952622 5.809977 4.304387 6.361606 6.444821 37 H 6.866545 4.715936 5.935546 5.297396 7.529010 38 H 3.742339 5.586285 5.068582 5.674461 3.229593 39 H 4.618484 7.203055 3.374069 7.385820 4.196531 40 H 4.577171 8.523342 2.162685 10.010631 5.859957 41 H 5.573527 9.382947 2.144536 9.808628 5.262127 42 H 1.081447 6.861780 4.813635 8.359138 3.148170 43 H 7.536194 1.080725 9.794388 2.938618 8.438114 44 H 3.131458 8.505932 5.763082 8.844123 1.080972 45 H 8.996190 2.704569 11.294482 2.164001 9.484771 46 H 7.834353 4.049564 8.919992 2.147520 7.655898 47 H 10.903336 5.051731 13.173587 3.409847 11.039522 48 H 9.984785 5.899787 11.222015 3.410148 9.529522 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741061 5.209333 6.884891 6.446814 7.200028 34 H 6.968987 6.610287 8.231658 7.929721 8.666335 35 H 6.237944 4.591993 7.165651 5.782388 6.978711 36 H 7.689029 6.282068 8.735392 7.520615 8.669846 37 H 6.525645 5.380225 7.588824 6.625052 7.640023 38 H 6.927718 5.477788 7.828269 6.573598 7.680972 39 H 8.745042 7.051317 9.651852 8.141088 9.390687 40 H 11.157759 10.306813 12.405429 11.642962 12.637149 41 H 11.167970 9.505742 12.116075 10.595917 11.863551 42 H 9.267094 8.844338 10.465030 10.091681 10.850359 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871565 8.744924 10.700537 9.666186 10.613158 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525653 3.316514 0.000000 34 H 10.042058 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277594 4.711521 0.000000 36 H 9.939489 2.498364 4.737838 4.517161 1.773380 37 H 8.931195 2.488305 4.909996 4.843103 1.770721 38 H 8.867185 4.030567 2.555719 3.492005 3.459659 39 H 10.549103 4.303485 4.500032 4.654179 3.452652 40 H 13.996527 4.535660 6.139005 4.710073 6.449231 41 H 13.014385 5.802453 6.568517 6.208112 5.489299 42 H 12.167154 4.674467 3.657795 2.545815 6.692555 43 H 6.610311 5.158103 4.583007 5.177583 5.960976 44 H 11.668116 6.869326 4.780867 5.186826 7.116732 45 H 4.580516 6.830771 5.825702 6.881526 6.736957 46 H 4.595249 5.571590 4.830419 6.194136 3.668964 47 H 2.673512 8.947458 7.715792 9.021611 8.206356 48 H 2.673172 8.046935 7.012824 8.528803 5.965375 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104052 4.639256 2.387842 0.000000 40 H 4.960545 6.192839 5.999590 4.952950 0.000000 41 H 4.473540 6.240570 4.724706 2.500612 4.299698 42 H 6.162544 6.978823 4.552290 5.275180 4.177127 43 H 6.856770 5.698229 6.559155 8.254745 9.361432 44 H 7.136284 8.290828 3.751836 4.565409 6.644438 45 H 8.031276 6.813739 7.362316 9.210998 11.165102 46 H 5.407509 4.681465 4.687160 6.078937 9.574620 47 H 9.740697 8.542522 8.813431 10.690446 13.293833 48 H 7.737332 6.977529 6.755382 8.162068 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509670 0.000000 44 H 5.473248 4.164447 9.284219 0.000000 45 H 11.576964 9.168723 2.217595 10.168292 0.000000 46 H 8.515177 8.369229 4.798170 8.110247 4.296964 47 H 13.152772 11.223699 4.673012 11.555616 2.455545 48 H 10.572276 10.600290 6.336224 9.806960 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831594247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2231. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1461 487. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000770 -0.000004526 -0.000002169 2 9 -0.000000430 -0.000003160 -0.000002520 3 9 0.000000426 0.000002263 -0.000003310 4 8 0.000000270 0.000001957 0.000000665 5 7 -0.000000264 -0.000001449 0.000003059 6 7 -0.000000207 -0.000000328 -0.000000996 7 7 -0.000000165 0.000000138 0.000004543 8 7 -0.000000452 -0.000001510 0.000005172 9 7 0.000000373 0.000003321 0.000003496 10 6 0.000000063 0.000000091 -0.000000423 11 6 0.000000114 -0.000000492 -0.000002519 12 6 -0.000000285 -0.000001920 0.000001324 13 6 0.000000141 0.000000645 -0.000001277 14 6 0.000000368 0.000001643 -0.000004162 15 6 -0.000000026 -0.000001476 -0.000002062 16 6 -0.000000125 -0.000001000 -0.000002181 17 6 0.000000479 0.000002905 -0.000000978 18 6 -0.000000222 -0.000001703 -0.000000952 19 6 0.000000033 -0.000000495 -0.000002931 20 6 0.000000523 0.000003472 -0.000001681 21 6 -0.000000469 -0.000002910 0.000003329 22 6 -0.000000532 -0.000004008 -0.000000973 23 6 0.000000340 0.000001761 -0.000002625 24 6 -0.000000111 -0.000000646 0.000000150 25 6 -0.000000052 0.000000089 0.000005674 26 6 -0.000000348 -0.000002006 0.000000802 27 6 0.000000269 0.000001761 0.000000589 28 6 -0.000000142 -0.000000979 0.000001586 29 6 0.000000350 0.000002778 0.000001475 30 6 0.000000112 0.000001406 0.000001836 31 6 0.000000352 0.000002546 0.000002849 32 1 -0.000000172 -0.000001820 -0.000003634 33 1 -0.000000399 -0.000002128 0.000002101 34 1 -0.000000548 -0.000003588 0.000000384 35 1 0.000000507 0.000002946 -0.000003222 36 1 0.000000448 0.000002321 -0.000004712 37 1 0.000000306 0.000001173 -0.000005755 38 1 0.000000243 0.000002091 0.000002240 39 1 0.000000644 0.000004223 -0.000000238 40 1 -0.000000175 -0.000001836 -0.000003686 41 1 0.000000823 0.000005215 -0.000001457 42 1 -0.000000721 -0.000004274 0.000002482 43 1 -0.000000730 -0.000005453 -0.000000760 44 1 0.000000017 0.000001414 0.000007009 45 1 -0.000000589 -0.000003860 0.000000548 46 1 0.000000426 0.000002793 0.000000189 47 1 -0.000000341 -0.000002032 0.000002031 48 1 0.000000650 0.000004646 0.000001688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007009 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000034 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 33 DE= 4.09D-12 DEPred=-1.35D-12 R=-3.03D+00 Trust test=-3.03D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00218 0.00287 0.00470 0.00527 Eigenvalues --- 0.00577 0.00989 0.01327 0.01458 0.01509 Eigenvalues --- 0.01565 0.01803 0.01887 0.02031 0.02042 Eigenvalues --- 0.02115 0.02123 0.02133 0.02153 0.02171 Eigenvalues --- 0.02173 0.02193 0.02208 0.02213 0.02232 Eigenvalues --- 0.02240 0.02258 0.02266 0.02274 0.02356 Eigenvalues --- 0.02401 0.02462 0.02848 0.03687 0.03920 Eigenvalues --- 0.04512 0.04846 0.05051 0.05438 0.05636 Eigenvalues --- 0.05671 0.05860 0.06013 0.06221 0.06979 Eigenvalues --- 0.07717 0.08089 0.08280 0.09293 0.12353 Eigenvalues --- 0.14657 0.15700 0.15944 0.15988 0.15999 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16029 Eigenvalues --- 0.16042 0.16061 0.16114 0.16286 0.17326 Eigenvalues --- 0.17573 0.19363 0.19582 0.21547 0.22052 Eigenvalues --- 0.22560 0.23011 0.23375 0.23456 0.23857 Eigenvalues --- 0.24156 0.24273 0.24770 0.24931 0.24994 Eigenvalues --- 0.25032 0.25234 0.25651 0.26022 0.27156 Eigenvalues --- 0.28000 0.28221 0.29425 0.30356 0.30939 Eigenvalues --- 0.32315 0.33480 0.33808 0.34341 0.34405 Eigenvalues --- 0.34505 0.34581 0.34638 0.34870 0.35308 Eigenvalues --- 0.35373 0.35407 0.35477 0.35558 0.35654 Eigenvalues --- 0.35731 0.35843 0.35970 0.36113 0.36535 Eigenvalues --- 0.36739 0.41505 0.41968 0.42206 0.42361 Eigenvalues --- 0.43148 0.43713 0.45142 0.45214 0.46000 Eigenvalues --- 0.46703 0.46979 0.47094 0.47441 0.47692 Eigenvalues --- 0.48126 0.48470 0.49495 0.50249 0.50898 Eigenvalues --- 0.52243 0.53270 0.54584 0.55455 0.58930 Eigenvalues --- 0.62160 0.63490 1.22349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.16327704D-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= 1.07311588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000668 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 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0.00000 0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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 0.000007 0.000004 NO Predicted change in Energy=-1.413797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756764 -1.463328 2.590226 2 9 0 -3.559242 -1.032239 1.725578 3 9 0 -6.951380 -0.992169 -1.509300 4 8 0 -0.808940 0.390013 -1.203136 5 7 0 -2.248184 1.997367 0.860098 6 7 0 1.598801 -1.026098 0.197812 7 7 0 -2.025979 2.787795 -0.225274 8 7 0 -3.928467 3.412568 0.843227 9 7 0 8.788623 0.601327 -1.730266 10 6 0 -1.522583 -0.148612 -0.111011 11 6 0 -0.843422 -1.504850 0.246838 12 6 0 -1.420197 0.829670 1.081708 13 6 0 -2.986389 -0.387953 -0.484412 14 6 0 -0.758664 -2.413164 -0.975004 15 6 0 0.514969 -1.314127 0.856841 16 6 0 -3.938974 -0.816877 0.439988 17 6 0 -3.441777 -0.172458 -1.786962 18 6 0 2.686996 -0.897976 1.032972 19 6 0 -5.272552 -1.026810 0.130723 20 6 0 -4.769490 -0.370994 -2.151263 21 6 0 -3.388894 2.375583 1.466481 22 6 0 2.413392 -1.098330 2.367221 23 6 0 -5.663610 -0.796057 -1.180331 24 6 0 3.994998 -0.576527 0.459339 25 6 0 -3.062775 3.616442 -0.179605 26 6 0 5.137469 -0.439739 1.264463 27 6 0 4.124789 -0.398466 -0.927109 28 6 0 6.368049 -0.137396 0.709296 29 6 0 5.351210 -0.096012 -1.494302 30 6 0 6.486147 0.037156 -0.679488 31 6 0 7.750336 0.347185 -1.256332 32 1 0 -1.484367 -1.973049 1.002719 33 1 0 -0.378959 1.148513 1.184849 34 1 0 -1.743006 0.371846 2.017649 35 1 0 -0.114836 -1.967037 -1.734300 36 1 0 -1.749478 -2.572389 -1.408158 37 1 0 -0.344341 -3.385410 -0.699409 38 1 0 -1.062430 1.327942 -1.271241 39 1 0 -2.720110 0.155200 -2.527648 40 1 0 -5.976214 -1.355164 0.885313 41 1 0 -5.111542 -0.201556 -3.165482 42 1 0 -3.769942 1.876580 2.347007 43 1 0 3.086808 -1.061544 3.211688 44 1 0 -3.185823 4.400342 -0.913675 45 1 0 5.065974 -0.571318 2.339733 46 1 0 3.243802 -0.501675 -1.551120 47 1 0 7.244014 -0.034492 1.340902 48 1 0 5.441025 0.039104 -2.567064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422823 0.000000 3 F 8.743202 4.687498 0.000000 4 O 4.502876 4.261963 6.303469 0.000000 5 N 4.898925 3.412688 6.055693 2.985288 0.000000 6 N 2.573682 5.379546 8.719001 3.124939 4.937536 7 N 5.808850 4.555148 6.340065 2.861251 1.360949 8 N 6.984107 4.546557 5.837302 4.801551 2.196913 9 N 9.350947 12.925988 15.822002 9.614350 11.422348 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128212 6.376049 2.386235 3.822953 12 C 3.503231 2.908056 6.373884 2.405712 1.448513 13 C 4.961958 2.372198 4.139640 2.421379 2.835913 14 C 3.988681 4.128358 6.376083 2.812893 5.003904 15 C 1.756516 4.175328 7.838918 2.983343 4.312890 16 C 5.204938 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624877 18 C 2.543710 6.285954 9.968466 4.345189 5.724413 19 C 6.526281 2.340731 2.347198 4.869332 4.338713 20 C 7.363042 4.114832 2.357672 4.142949 4.586329 21 C 5.760774 3.421900 5.734834 4.210167 1.346093 22 C 1.710956 6.007365 10.135958 5.034485 5.795262 23 C 7.475530 3.595616 1.343515 4.997509 4.861245 24 C 3.976589 7.673173 11.129757 5.174538 6.764826 25 C 6.932886 5.048409 6.174839 4.066600 2.089484 26 C 4.689985 8.729059 12.415281 6.491326 7.787867 27 C 4.984894 8.153695 11.107337 5.003955 7.039099 28 C 6.064859 10.019216 13.529966 7.446122 8.878031 29 C 6.297766 9.520520 12.335195 6.186150 8.226557 30 C 6.765228 10.384497 13.502415 7.322363 9.083022 31 C 8.184376 11.777145 14.764765 8.559548 10.352429 32 H 2.793325 2.390137 6.095949 3.302432 4.045734 33 H 3.175950 3.893876 7.418738 2.542180 2.078466 34 H 3.153499 2.314190 6.436386 3.353546 2.058506 35 H 4.440150 4.970769 6.909365 2.513881 5.196016 36 H 4.847509 3.932889 5.437564 3.114879 5.126048 37 H 3.965921 4.664072 7.073647 3.837109 5.918696 38 H 5.100155 4.559106 6.333981 0.973964 2.529180 39 H 6.395382 4.494895 4.500793 2.337100 3.884985 40 H 6.946324 2.579163 2.610916 5.840204 5.013811 41 H 8.316084 5.198283 2.598656 4.765831 5.407344 42 H 5.630738 2.981911 5.763884 4.856020 2.131018 43 H 2.444739 6.810240 11.093140 6.064201 6.584000 44 H 7.886947 6.051284 6.604042 4.670771 3.130451 45 H 4.407689 8.659330 12.625726 6.927532 7.892045 46 H 4.925533 7.569653 10.207059 4.164242 6.497776 47 H 6.759201 10.856049 14.510341 8.455909 9.719128 48 H 7.127218 10.028926 12.480147 6.406676 8.643157 6 7 8 9 10 6 N 0.000000 7 N 5.278618 0.000000 8 N 7.118217 2.269691 0.000000 9 N 7.619681 11.135585 13.275930 0.000000 10 C 3.257052 2.981434 4.402369 10.464481 0.000000 11 C 2.489189 4.477514 5.835596 10.055905 1.558427 12 C 3.652328 2.430931 3.608276 10.591475 1.545994 13 C 4.679383 3.327899 4.134501 11.881992 1.529523 14 C 2.976086 5.405382 6.876974 10.040331 2.541309 15 C 1.300758 4.945013 6.487369 8.877806 2.539051 16 C 5.547016 4.134704 4.248637 12.988958 2.566929 17 C 5.484110 3.634069 4.472938 12.254985 2.548076 18 C 1.377707 6.113937 7.898174 6.863909 4.426149 19 C 6.871680 5.021771 4.692793 14.276930 3.859007 20 C 6.819270 4.605891 4.897921 13.599451 3.841158 21 C 6.169121 2.211219 1.324735 12.714523 3.513283 22 C 2.318429 6.444456 7.930318 7.766711 4.747156 23 C 7.395594 5.195045 4.981770 14.530042 4.325591 24 C 2.451993 6.931055 8.879277 5.400050 5.563462 25 C 6.589834 1.328039 1.355423 12.326845 4.068480 26 C 3.742156 7.996954 9.859458 4.835612 6.806833 27 C 2.835487 6.962526 9.083667 4.836941 5.711501 28 C 4.878231 8.938113 10.892127 3.515160 7.933164 29 C 4.220057 8.021826 10.192477 3.515361 7.011796 30 C 5.078022 8.957042 11.053336 2.593033 8.031029 31 C 6.468525 10.128968 12.255577 1.169291 9.356526 32 H 3.324232 4.946407 5.916412 10.937593 2.137855 33 H 3.100759 2.718155 4.223939 9.635448 2.160940 34 H 4.053854 3.308713 3.924474 11.180999 2.202421 35 H 2.748632 5.342102 7.080084 9.266504 2.814870 36 H 4.022578 5.496111 6.755475 11.010350 2.758400 37 H 3.185461 6.415696 7.838251 10.018372 3.494471 38 H 3.844707 2.038050 4.126841 9.888473 1.933413 39 H 5.241811 3.565571 4.840803 11.544945 2.714131 40 H 7.613264 5.831112 5.189056 15.121822 4.720515 41 H 7.551180 5.205934 5.525514 13.997109 4.713092 42 H 6.470548 3.238572 2.155399 13.265293 3.897932 43 H 3.361379 7.264345 8.651091 7.726496 5.755020 44 H 7.319446 2.102247 2.148005 12.589149 4.909544 45 H 4.100724 8.255828 9.950420 5.638981 7.042294 46 H 2.457602 6.352092 8.514437 5.656302 4.991692 47 H 5.844516 9.815853 11.702745 3.496021 8.886748 48 H 4.851997 8.294301 10.526050 3.496103 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896623 3.050397 0.000000 15 C 1.501235 2.896774 3.862159 2.487103 0.000000 16 C 3.176957 3.076875 1.394959 3.829453 4.500960 17 C 3.558519 3.649701 1.396586 3.588751 4.893766 18 C 3.667446 4.456027 5.894903 4.266185 2.218537 19 C 4.456365 4.380814 2.452156 4.849721 5.839965 20 C 4.738198 4.807438 2.440928 4.651964 6.153348 21 C 4.798407 2.532521 3.406629 5.984234 5.406086 22 C 3.907445 4.479524 6.147690 4.791784 2.435534 23 C 5.076751 5.076058 2.796134 5.168722 6.526355 24 C 4.931253 5.629305 7.047411 5.294136 3.579479 25 C 5.597769 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681900 8.310133 6.608631 4.722099 27 C 5.223539 6.024163 7.124952 5.282936 4.129372 28 C 7.354531 7.856888 9.433622 7.668509 5.972019 29 C 6.587098 7.303744 8.403610 6.555107 5.513702 30 C 7.547082 8.138806 9.484076 7.653671 6.311991 31 C 8.918645 9.476175 10.789511 8.949957 7.718548 32 H 1.096073 2.804567 2.641999 2.152147 2.110167 33 H 2.852355 1.093835 3.456277 4.182665 2.640321 34 H 2.732584 1.090777 2.895446 4.204901 3.047693 35 H 2.160871 4.177971 3.507356 1.090905 2.745352 36 H 2.167854 4.228696 2.674886 1.093018 3.441100 37 H 2.163555 4.700717 4.001423 1.092189 2.729568 38 H 3.221372 2.431593 2.695369 3.765090 3.741317 39 H 3.738381 3.895142 2.130899 3.585312 4.907079 40 H 5.174515 5.056616 3.427929 5.639412 6.491375 41 H 5.617771 5.720846 3.426245 5.351351 7.005321 42 H 4.940577 2.866758 3.709312 6.205277 5.546321 43 H 4.943032 5.331660 7.141331 5.843194 3.496206 44 H 6.457935 4.455187 4.811633 7.233169 7.034611 45 H 6.338191 6.753948 8.535220 6.950273 4.843798 46 H 4.576507 5.518800 6.321873 4.472743 3.728925 47 H 8.292500 8.711057 10.397973 8.663969 6.866719 48 H 7.056636 7.811203 8.691439 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652946 6.785298 0.000000 19 C 1.384971 2.785529 8.011558 0.000000 20 C 2.757381 1.391025 8.125038 2.427062 0.000000 21 C 3.398245 4.132820 6.915241 4.112018 4.747399 22 C 6.644246 7.238611 1.376671 8.005046 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937636 7.779124 1.463986 9.284300 9.147335 25 C 4.561353 4.133160 7.410141 5.151622 4.764448 26 C 9.121613 9.109671 2.503675 10.488019 10.479492 27 C 8.189524 7.618619 2.481668 9.477544 8.978168 28 C 10.332907 10.122511 3.772718 11.688858 11.501397 29 C 9.516757 8.798189 3.758763 10.787558 10.145727 30 C 10.519779 9.991702 4.270894 11.834503 11.358788 31 C 11.868973 11.216728 5.694624 13.168423 12.572299 32 H 2.771010 3.854336 4.307780 4.000761 4.827651 33 H 4.134161 4.467380 3.689344 5.458064 5.719730 34 H 2.953702 4.202042 4.712426 4.239625 5.204925 35 H 4.546915 3.780453 4.080558 5.564564 4.938321 36 H 3.360262 2.960918 5.333393 4.143551 3.810356 37 H 4.562562 4.593467 4.286896 5.526243 5.547659 38 H 3.975306 2.859801 4.931765 5.023494 4.171704 39 H 3.352227 1.084794 6.559267 3.870277 2.149071 40 H 2.153697 3.868231 8.676522 1.082756 3.412560 41 H 3.840957 2.165474 8.884212 3.401755 1.083674 42 H 3.304542 4.625575 7.149609 3.949610 5.126901 43 H 7.556706 8.270393 2.221127 8.909121 9.537270 44 H 5.442336 4.662472 8.145650 5.907554 5.177381 45 H 9.206434 9.464172 2.733837 10.581697 10.814136 46 H 7.460304 6.697834 2.672942 8.696703 8.036796 47 H 11.246466 11.135021 4.648315 12.614025 12.515299 48 H 9.887338 8.919501 4.628504 11.099322 10.227203 21 22 23 24 25 21 C 0.000000 22 C 6.822458 0.000000 23 C 4.715850 8.826917 0.000000 24 C 8.015682 2.532543 9.799256 0.000000 25 C 2.087027 7.661841 5.218807 8.234161 0.000000 26 C 8.981409 3.011713 11.080040 1.404342 9.261854 27 C 8.359429 3.777738 9.799742 1.403848 8.266760 28 C 10.103778 4.394477 12.196940 2.426249 10.189303 29 C 9.553242 4.954470 11.041508 2.426297 9.290097 30 C 10.372552 5.211439 12.188588 2.807018 10.209950 31 C 11.645194 6.610796 13.462790 4.230760 11.347720 32 H 4.770000 4.221318 4.859742 5.680580 5.927198 33 H 3.262626 3.774060 6.107616 4.757481 3.892978 34 H 2.650980 4.422586 5.192515 6.021000 4.134866 35 H 6.310531 4.895821 5.697979 4.861719 6.502512 36 H 5.952618 5.809977 4.304380 6.361606 6.444822 37 H 6.866543 4.715936 5.935541 5.297395 7.529011 38 H 3.742340 5.586282 5.068579 5.674459 3.229596 39 H 4.618488 7.203049 3.374069 7.385810 4.196537 40 H 4.577166 8.523351 2.162685 10.010635 5.859952 41 H 5.573530 9.382945 2.144536 9.808619 5.262131 42 H 1.081447 6.861787 4.813635 8.359146 3.148170 43 H 7.536200 1.080725 9.794393 2.938618 8.438115 44 H 3.131458 8.505933 5.763081 8.844127 1.080972 45 H 8.996199 2.704568 11.294482 2.164001 9.484775 46 H 7.834359 4.049565 8.919984 2.147520 7.655903 47 H 10.903346 5.051731 13.173585 3.409847 11.039527 48 H 9.984792 5.899787 11.222006 3.410148 9.529529 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741068 5.209343 6.884899 6.446823 7.200037 34 H 6.968996 6.610295 8.231667 7.929729 8.666344 35 H 6.237943 4.591992 7.165650 5.782387 6.978710 36 H 7.689028 6.282067 8.735391 7.520615 8.669845 37 H 6.525643 5.380224 7.588823 6.625051 7.640021 38 H 6.927715 5.477786 7.828266 6.573597 7.680970 39 H 8.745033 7.051305 9.651842 8.141076 9.390675 40 H 11.157764 10.306813 12.405433 11.642962 12.637151 41 H 11.167962 9.505730 12.116065 10.595904 11.863538 42 H 9.267104 8.844346 10.465041 10.091690 10.850369 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871568 8.744929 10.700541 9.666192 10.613163 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525662 3.316512 0.000000 34 H 10.042066 2.568173 1.776905 0.000000 35 H 8.212490 3.060543 4.277598 4.711522 0.000000 36 H 9.939488 2.498364 4.737840 4.517159 1.773380 37 H 8.931193 2.488305 4.909998 4.843103 1.770721 38 H 8.867183 4.030567 2.555721 3.492006 3.459659 39 H 10.549091 4.303486 4.500032 4.654180 3.452643 40 H 13.996528 4.535665 6.139005 4.710074 6.449226 41 H 13.014372 5.802455 6.568517 6.208114 5.489288 42 H 12.167165 4.674463 3.657795 2.545814 6.692553 43 H 6.610311 5.158103 4.583008 5.177590 5.960976 44 H 11.668121 6.869326 4.780867 5.186826 7.116734 45 H 4.580516 6.830771 5.825707 6.881534 6.736956 46 H 4.595249 5.571590 4.830428 6.194143 3.668963 47 H 2.673512 8.947458 7.715799 9.021620 8.206355 48 H 2.673172 8.046935 7.012835 8.528811 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962747 4.801908 0.000000 39 H 3.104049 4.639251 2.387841 0.000000 40 H 4.960538 6.192837 5.999588 4.952950 0.000000 41 H 4.473534 6.240564 4.724704 2.500612 4.299698 42 H 6.162537 6.978820 4.552291 5.275183 4.177122 43 H 6.856770 5.698229 6.559151 8.254740 9.361442 44 H 7.136286 8.290830 3.751839 4.565417 6.644433 45 H 8.031275 6.813737 7.362313 9.210989 11.165110 46 H 5.407508 4.681464 4.687159 6.078925 9.574619 47 H 9.740696 8.542520 8.813428 10.690436 13.293839 48 H 7.737331 6.977527 6.755381 8.162055 12.009006 41 42 43 44 45 41 H 0.000000 42 H 6.042026 0.000000 43 H 10.422131 7.509679 0.000000 44 H 5.473253 4.164447 9.284219 0.000000 45 H 11.576958 9.168734 2.217594 10.168295 0.000000 46 H 8.515164 8.369235 4.798170 8.110252 4.296964 47 H 13.152763 11.223710 4.673011 11.555620 2.455545 48 H 10.572260 10.600298 6.336224 9.806966 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935855 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4830835639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2626 203. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 1353 250. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000475 -0.000004446 -0.000002088 2 9 -0.000000387 -0.000003208 -0.000002477 3 9 0.000000409 0.000002263 -0.000003302 4 8 0.000000289 0.000002088 0.000000681 5 7 -0.000000383 -0.000001742 0.000003053 6 7 0.000000190 -0.000000288 -0.000001280 7 7 0.000000018 0.000000352 0.000004496 8 7 -0.000000353 -0.000001810 0.000005039 9 7 0.000000450 0.000003383 0.000003520 10 6 -0.000000027 0.000000076 -0.000000478 11 6 -0.000000121 -0.000000492 -0.000002712 12 6 -0.000000383 -0.000002026 0.000001232 13 6 0.000000092 0.000000695 -0.000001216 14 6 0.000000312 0.000001582 -0.000004182 15 6 -0.000000263 -0.000001519 -0.000001839 16 6 -0.000000037 -0.000000948 -0.000002284 17 6 0.000000451 0.000002898 -0.000000968 18 6 -0.000000279 -0.000001705 -0.000000401 19 6 -0.000000021 -0.000000507 -0.000002913 20 6 0.000000605 0.000003480 -0.000001660 21 6 -0.000000481 -0.000002593 0.000003566 22 6 -0.000000559 -0.000004043 -0.000001153 23 6 0.000000312 0.000001748 -0.000002654 24 6 -0.000000112 -0.000000662 0.000000339 25 6 -0.000000172 0.000000175 0.000005664 26 6 -0.000000267 -0.000001987 0.000000760 27 6 0.000000201 0.000001741 0.000000563 28 6 -0.000000245 -0.000000986 0.000001652 29 6 0.000000409 0.000002803 0.000001344 30 6 0.000000230 0.000001457 0.000002028 31 6 0.000000247 0.000002430 0.000002749 32 1 -0.000000199 -0.000001855 -0.000003566 33 1 -0.000000334 -0.000002078 0.000002084 34 1 -0.000000538 -0.000003628 0.000000414 35 1 0.000000543 0.000002977 -0.000003243 36 1 0.000000489 0.000002320 -0.000004689 37 1 0.000000339 0.000001140 -0.000005736 38 1 0.000000279 0.000002121 0.000002229 39 1 0.000000612 0.000004205 -0.000000217 40 1 -0.000000188 -0.000001841 -0.000003674 41 1 0.000000806 0.000005214 -0.000001469 42 1 -0.000000686 -0.000004259 0.000002476 43 1 -0.000000877 -0.000005467 -0.000000942 44 1 0.000000033 0.000001389 0.000006997 45 1 -0.000000583 -0.000003857 0.000000473 46 1 0.000000386 0.000002792 0.000000146 47 1 -0.000000377 -0.000002037 0.000001991 48 1 0.000000649 0.000004656 0.000001644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006997 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000034 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 34 DE= -1.41D-11 DEPred=-1.41D-12 R= 9.97D+00 Trust test= 9.97D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00220 0.00286 0.00472 0.00527 Eigenvalues --- 0.00574 0.00989 0.01327 0.01459 0.01508 Eigenvalues --- 0.01562 0.01803 0.01888 0.02031 0.02042 Eigenvalues --- 0.02115 0.02124 0.02133 0.02153 0.02171 Eigenvalues --- 0.02173 0.02193 0.02208 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02267 0.02275 0.02355 Eigenvalues --- 0.02398 0.02462 0.02856 0.03699 0.03923 Eigenvalues --- 0.04516 0.04848 0.05052 0.05439 0.05636 Eigenvalues --- 0.05671 0.05865 0.06024 0.06226 0.06984 Eigenvalues --- 0.07739 0.08090 0.08281 0.09294 0.12356 Eigenvalues --- 0.14657 0.15701 0.15940 0.15988 0.15999 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16029 Eigenvalues --- 0.16043 0.16062 0.16111 0.16292 0.17331 Eigenvalues --- 0.17580 0.19368 0.19591 0.21519 0.22035 Eigenvalues --- 0.22562 0.22983 0.23376 0.23451 0.23844 Eigenvalues --- 0.24159 0.24276 0.24765 0.24948 0.24994 Eigenvalues --- 0.25030 0.25227 0.25669 0.26027 0.27144 Eigenvalues --- 0.27979 0.28279 0.29413 0.30330 0.30929 Eigenvalues --- 0.32327 0.33401 0.33795 0.34345 0.34401 Eigenvalues --- 0.34505 0.34585 0.34627 0.34867 0.35304 Eigenvalues --- 0.35375 0.35406 0.35475 0.35559 0.35653 Eigenvalues --- 0.35734 0.35846 0.35942 0.36111 0.36545 Eigenvalues --- 0.36741 0.41508 0.41988 0.42201 0.42363 Eigenvalues --- 0.43201 0.43726 0.45155 0.45215 0.45985 Eigenvalues --- 0.46707 0.46975 0.47093 0.47443 0.47679 Eigenvalues --- 0.48135 0.48386 0.49543 0.50191 0.50969 Eigenvalues --- 0.52245 0.53273 0.54586 0.55464 0.58906 Eigenvalues --- 0.62187 0.63378 1.22344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.26805525D-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= 1.07265287D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000710 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 -0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 -0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 -0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 -0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.04509 A41 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A42 2.13349 0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 A44 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 2.00094 0.00000 0.00000 0.00000 0.00000 2.00094 A46 2.08128 -0.00000 0.00000 -0.00000 -0.00000 2.08128 A47 2.20096 0.00000 0.00000 0.00000 0.00000 2.20096 A48 2.04563 -0.00000 0.00000 -0.00000 -0.00000 2.04563 A49 2.11310 0.00000 0.00000 0.00000 0.00000 2.11310 A50 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A53 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A54 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A55 2.13616 0.00000 0.00000 0.00000 0.00000 2.13616 A56 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A58 2.10452 -0.00000 0.00000 -0.00000 -0.00000 2.10452 A59 2.25044 -0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A62 2.13043 -0.00000 0.00000 -0.00000 -0.00000 2.13043 A63 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A64 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A66 2.01609 -0.00000 0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 -0.00000 0.00000 -0.00000 -0.00000 2.11531 A68 2.15176 0.00000 0.00000 0.00000 0.00000 2.15176 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09723 A71 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A74 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A76 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A77 2.08973 -0.00000 0.00000 -0.00000 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-3.14098 D30 -0.94331 -0.00000 0.00000 0.00000 0.00000 -0.94330 D31 1.22473 -0.00000 0.00000 0.00000 0.00000 1.22473 D32 -3.01298 -0.00000 0.00000 0.00000 0.00000 -3.01298 D33 -3.00268 0.00000 0.00000 0.00000 0.00000 -3.00268 D34 -0.83465 0.00000 0.00000 0.00001 0.00001 -0.83464 D35 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D36 1.15317 0.00000 0.00000 0.00001 0.00001 1.15317 D37 -2.96198 0.00000 0.00000 0.00001 0.00001 -2.96198 D38 -0.91651 0.00000 0.00000 0.00001 0.00001 -0.91650 D39 1.28329 -0.00000 0.00000 -0.00000 -0.00000 1.28329 D40 -0.80337 0.00000 0.00000 -0.00000 -0.00000 -0.80337 D41 -2.90443 0.00000 0.00000 -0.00000 -0.00000 -2.90443 D42 -2.96172 -0.00000 0.00000 -0.00000 -0.00000 -2.96172 D43 1.23481 0.00000 0.00000 -0.00000 -0.00000 1.23481 D44 -0.86625 0.00000 0.00000 -0.00000 -0.00000 -0.86625 D45 -0.84311 -0.00000 0.00000 -0.00000 -0.00000 -0.84311 D46 -2.92977 -0.00000 0.00000 -0.00000 -0.00000 -2.92977 D47 1.25236 -0.00000 0.00000 -0.00000 -0.00000 1.25236 D48 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-0.00000 -0.00111 D103 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D106 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D113 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D114 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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 0.000007 0.000004 NO Predicted change in Energy=-1.547660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463333 2.590221 2 9 0 -3.559234 -1.032242 1.725580 3 9 0 -6.951387 -0.992168 -1.509282 4 8 0 -0.808944 0.390010 -1.203144 5 7 0 -2.248179 1.997367 0.860092 6 7 0 1.598801 -1.026099 0.197809 7 7 0 -2.025975 2.787794 -0.225281 8 7 0 -3.928460 3.412570 0.843224 9 7 0 8.788625 0.601334 -1.730255 10 6 0 -1.522583 -0.148613 -0.111016 11 6 0 -0.843423 -1.504852 0.246831 12 6 0 -1.420193 0.829670 1.081701 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975012 15 6 0 0.514968 -1.314130 0.856837 16 6 0 -3.938973 -0.816878 0.439992 17 6 0 -3.441785 -0.172457 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026812 0.130733 20 6 0 -4.769499 -0.370993 -2.151255 21 6 0 -3.388886 2.375586 1.466478 22 6 0 2.413389 -1.098335 2.367220 23 6 0 -5.663615 -0.796057 -1.180320 24 6 0 3.994997 -0.576526 0.459341 25 6 0 -3.062770 3.616442 -0.179611 26 6 0 5.137467 -0.439737 1.264467 27 6 0 4.124790 -0.398465 -0.927107 28 6 0 6.368047 -0.137393 0.709302 29 6 0 5.351212 -0.096010 -1.494298 30 6 0 6.486147 0.037159 -0.679481 31 6 0 7.750337 0.347189 -1.256324 32 1 0 -1.484368 -1.973052 1.002711 33 1 0 -0.378954 1.148511 1.184839 34 1 0 -1.743000 0.371847 2.017644 35 1 0 -0.114834 -1.967037 -1.734306 36 1 0 -1.749477 -2.572389 -1.408167 37 1 0 -0.344341 -3.385410 -0.699417 38 1 0 -1.062431 1.327940 -1.271248 39 1 0 -2.720121 0.155202 -2.527648 40 1 0 -5.976210 -1.355166 0.885325 41 1 0 -5.111557 -0.201553 -3.165472 42 1 0 -3.769932 1.876586 2.347007 43 1 0 3.086803 -1.061550 3.211687 44 1 0 -3.185819 4.400341 -0.913683 45 1 0 5.065970 -0.571316 2.339737 46 1 0 3.243804 -0.501675 -1.551119 47 1 0 7.244011 -0.034488 1.340910 48 1 0 5.441028 0.039106 -2.567060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422811 0.000000 3 F 8.743195 4.687498 0.000000 4 O 4.502881 4.261963 6.303471 0.000000 5 N 4.898924 3.412692 6.055693 2.985287 0.000000 6 N 2.573682 5.379540 8.719004 3.124944 4.937532 7 N 5.808851 4.555153 6.340067 2.861249 1.360949 8 N 6.984105 4.546563 5.837301 4.801549 2.196913 9 N 9.350947 12.925981 15.822011 9.614355 11.422340 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128209 6.376049 2.386236 3.822953 12 C 3.503230 2.908057 6.373884 2.405711 1.448513 13 C 4.961955 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128358 6.376089 2.812892 5.003904 15 C 1.756516 4.175320 7.838918 2.983347 4.312888 16 C 5.204930 1.357689 3.592358 3.735446 3.309871 17 C 6.201118 3.618143 3.614738 2.754826 3.624875 18 C 2.543709 6.285945 9.968467 4.345194 5.724408 19 C 6.526273 2.340731 2.347198 4.869333 4.338715 20 C 7.363040 4.114832 2.357672 4.142951 4.586327 21 C 5.760771 3.421907 5.734835 4.210166 1.346093 22 C 1.710956 6.007353 10.135954 5.034491 5.795258 23 C 7.475524 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673165 11.129760 5.174544 6.764819 25 C 6.932886 5.048415 6.174840 4.066598 2.089484 26 C 4.689985 8.729049 12.415283 6.491331 7.787860 27 C 4.984894 8.153689 11.107344 5.003960 7.039093 28 C 6.064859 10.019206 13.529970 7.446127 8.878023 29 C 6.297766 9.520515 12.335204 6.186154 8.226550 30 C 6.765227 10.384490 13.502422 7.322368 9.083014 31 C 8.184376 11.777138 14.764773 8.559553 10.352421 32 H 2.793324 2.390132 6.095944 3.302432 4.045736 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153495 2.314190 6.436384 3.353546 2.058507 35 H 4.440151 4.970769 6.909375 2.513880 5.196015 36 H 4.847509 3.932893 5.437572 3.114875 5.126049 37 H 3.965921 4.664070 7.073652 3.837108 5.918696 38 H 5.100158 4.559108 6.333984 0.973964 2.529178 39 H 6.395385 4.494895 4.500793 2.337102 3.884982 40 H 6.946313 2.579163 2.610916 5.840204 5.013814 41 H 8.316084 5.198283 2.598656 4.765832 5.407343 42 H 5.630733 2.981920 5.763885 4.856020 2.131018 43 H 2.444739 6.810227 11.093134 6.064207 6.583997 44 H 7.886948 6.051289 6.604043 4.670768 3.130451 45 H 4.407689 8.659318 12.625725 6.927537 7.892038 46 H 4.925533 7.569649 10.207068 4.164247 6.497771 47 H 6.759201 10.856039 14.510343 8.455914 9.719120 48 H 7.127218 10.028922 12.480159 6.406680 8.643151 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619681 11.135579 13.275921 0.000000 10 C 3.257053 2.981433 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652323 2.430931 3.608275 10.591468 1.545994 13 C 4.679385 3.327900 4.134500 11.881995 1.529524 14 C 2.976088 5.405381 6.876975 10.040333 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547014 4.134708 4.248640 12.988958 2.566929 17 C 5.484116 3.634067 4.472934 12.254995 2.548076 18 C 1.377707 6.113934 7.898169 6.863909 4.426150 19 C 6.871680 5.021774 4.692796 14.276932 3.859007 20 C 6.819276 4.605891 4.897918 13.599463 3.841158 21 C 6.169117 2.211219 1.324735 12.714513 3.513283 22 C 2.318429 6.444455 7.930314 7.766711 4.747157 23 C 7.395597 5.195047 4.981770 14.530050 4.325591 24 C 2.451993 6.931051 8.879270 5.400050 5.563462 25 C 6.589832 1.328039 1.355423 12.326838 4.068479 26 C 3.742156 7.996949 9.859450 4.835612 6.806833 27 C 2.835486 6.962522 9.083661 4.836941 5.711502 28 C 4.878230 8.938108 10.892118 3.515160 7.933164 29 C 4.220057 8.021821 10.192471 3.515362 7.011797 30 C 5.078022 8.957037 11.053328 2.593033 8.031029 31 C 6.468525 10.128962 12.255568 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100753 2.718155 4.223939 9.635438 2.160940 34 H 4.053848 3.308714 3.924474 11.180989 2.202421 35 H 2.748633 5.342100 7.080083 9.266505 2.814870 36 H 4.022579 5.496111 6.755477 11.010352 2.758400 37 H 3.185462 6.415695 7.838252 10.018374 3.494471 38 H 3.844709 2.038047 4.126838 9.888476 1.933413 39 H 5.241820 3.565568 4.840796 11.544960 2.714132 40 H 7.613262 5.831116 5.189061 15.121822 4.720514 41 H 7.551188 5.205933 5.525509 13.997125 4.713092 42 H 6.470543 3.238572 2.155399 13.265281 3.897933 43 H 3.361379 7.264344 8.651086 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589144 4.909543 45 H 4.100725 8.255823 9.950411 5.638980 7.042294 46 H 2.457602 6.352088 8.514433 5.656302 4.991693 47 H 5.844515 9.815847 11.702735 3.496020 8.886747 48 H 4.851997 8.294296 10.526044 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500956 17 C 3.558521 3.649700 1.396586 3.588757 4.893769 18 C 3.667446 4.456022 5.894904 4.266187 2.218537 19 C 4.456364 4.380814 2.452156 4.849725 5.839962 20 C 4.738199 4.807437 2.440928 4.651970 6.153350 21 C 4.798408 2.532521 3.406630 5.984236 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168728 6.526354 24 C 4.931253 5.629299 7.047412 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503670 6.179399 26 C 6.159634 6.681893 8.310134 6.608633 4.722099 27 C 5.223539 6.024156 7.124955 5.282937 4.129372 28 C 7.354531 7.856881 9.433624 7.668510 5.972019 29 C 6.587099 7.303737 8.403614 6.555107 5.513702 30 C 7.547082 8.138799 9.484079 7.653672 6.311991 31 C 8.918645 9.476168 10.789514 8.949959 7.718548 32 H 1.096073 2.804569 2.641997 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640318 34 H 2.732584 1.090777 2.895445 4.204901 3.047689 35 H 2.160871 4.177970 3.507361 1.090905 2.745353 36 H 2.167854 4.228697 2.674891 1.093018 3.441100 37 H 2.163555 4.700717 4.001426 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741319 39 H 3.738383 3.895141 2.130899 3.585318 4.907084 40 H 5.174513 5.056616 3.427929 5.639416 6.491370 41 H 5.617772 5.720846 3.426245 5.351357 7.005325 42 H 4.940578 2.866759 3.709313 6.205281 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233167 7.034610 45 H 6.338191 6.753941 8.535219 6.950275 4.843799 46 H 4.576506 5.518794 6.321877 4.472743 3.728925 47 H 8.292500 8.711049 10.397974 8.663970 6.866719 48 H 7.056636 7.811197 8.691444 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652943 6.785303 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125043 2.427062 0.000000 21 C 3.398249 4.132818 6.915235 4.112022 4.747398 22 C 6.644240 7.238613 1.376670 8.005040 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937633 7.779131 1.463986 9.284298 9.147342 25 C 4.561356 4.133156 7.410138 5.151626 4.764445 26 C 9.121609 9.109677 2.503675 10.488016 10.479497 27 C 8.189524 7.618628 2.481668 9.477545 8.978178 28 C 10.332903 10.122518 3.772718 11.688855 11.501404 29 C 9.516757 8.798199 3.758763 10.787561 10.145739 30 C 10.519777 9.991711 4.270894 11.834503 11.358798 31 C 11.868972 11.216738 5.694624 13.168425 12.572310 32 H 2.771006 3.854334 4.307780 4.000756 4.827648 33 H 4.134161 4.467380 3.689338 5.458064 5.719730 34 H 2.953701 4.202041 4.712418 4.239624 5.204924 35 H 4.546919 3.780462 4.080559 5.564570 4.938331 36 H 3.360268 2.960923 5.333395 4.143558 3.810363 37 H 4.562564 4.593472 4.286898 5.526246 5.547664 38 H 3.975308 2.859804 4.931768 5.023496 4.171707 39 H 3.352227 1.084794 6.559276 3.870277 2.149070 40 H 2.153697 3.868231 8.676517 1.082756 3.412560 41 H 3.840957 2.165474 8.884219 3.401755 1.083674 42 H 3.304547 4.625574 7.149601 3.949614 5.126900 43 H 7.556698 8.270395 2.221127 8.909113 9.537270 44 H 5.442338 4.662468 8.145648 5.907557 5.177378 45 H 9.206429 9.464176 2.733837 10.581692 10.814139 46 H 7.460305 6.697844 2.672942 8.696706 8.036807 47 H 11.246462 11.135028 4.648315 12.614022 12.515306 48 H 9.887339 8.919512 4.628504 11.099326 10.227216 21 22 23 24 25 21 C 0.000000 22 C 6.822452 0.000000 23 C 4.715851 8.826914 0.000000 24 C 8.015674 2.532543 9.799259 0.000000 25 C 2.087027 7.661840 5.218808 8.234156 0.000000 26 C 8.981400 3.011713 11.080041 1.404342 9.261849 27 C 8.359422 3.777738 9.799749 1.403848 8.266756 28 C 10.103768 4.394477 12.196943 2.426249 10.189297 29 C 9.553235 4.954471 11.041516 2.426297 9.290092 30 C 10.372543 5.211439 12.188593 2.807018 10.209944 31 C 11.645184 6.610796 13.462796 4.230760 11.347714 32 H 4.770002 4.221318 4.859737 5.680580 5.927198 33 H 3.262626 3.774058 6.107615 4.757473 3.892978 34 H 2.650980 4.422579 5.192514 6.020991 4.134867 35 H 6.310532 4.895822 5.697988 4.861720 6.502511 36 H 5.952622 5.809977 4.304387 6.361607 6.444821 37 H 6.866545 4.715936 5.935546 5.297396 7.529010 38 H 3.742338 5.586285 5.068582 5.674462 3.229593 39 H 4.618485 7.203055 3.374069 7.385820 4.196531 40 H 4.577171 8.523341 2.162685 10.010630 5.859957 41 H 5.573528 9.382947 2.144536 9.808629 5.262127 42 H 1.081447 6.861779 4.813635 8.359137 3.148170 43 H 7.536193 1.080725 9.794388 2.938618 8.438114 44 H 3.131458 8.505932 5.763082 8.844124 1.080972 45 H 8.996188 2.704569 11.294481 2.164001 9.484770 46 H 7.834354 4.049564 8.919993 2.147520 7.655900 47 H 10.903335 5.051731 13.173587 3.409847 11.039520 48 H 9.984786 5.899787 11.222016 3.410148 9.529524 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741060 5.209334 6.884890 6.446814 7.200028 34 H 6.968986 6.610287 8.231657 7.929720 8.666335 35 H 6.237944 4.591993 7.165652 5.782388 6.978711 36 H 7.689029 6.282068 8.735393 7.520616 8.669846 37 H 6.525645 5.380224 7.588825 6.625052 7.640023 38 H 6.927717 5.477789 7.828269 6.573599 7.680972 39 H 8.745043 7.051318 9.651853 8.141090 9.390688 40 H 11.157758 10.306813 12.405428 11.642962 12.637149 41 H 11.167971 9.505743 12.116076 10.595919 11.863552 42 H 9.267092 8.844338 10.465028 10.091681 10.850358 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871564 8.744926 10.700536 9.666188 10.613158 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525653 3.316514 0.000000 34 H 10.042057 2.568176 1.776905 0.000000 35 H 8.212492 3.060543 4.277594 4.711521 0.000000 36 H 9.939489 2.498364 4.737838 4.517162 1.773380 37 H 8.931195 2.488305 4.909996 4.843103 1.770721 38 H 8.867185 4.030567 2.555719 3.492005 3.459659 39 H 10.549105 4.303485 4.500032 4.654179 3.452652 40 H 13.996526 4.535659 6.139005 4.710073 6.449231 41 H 13.014387 5.802453 6.568517 6.208112 5.489299 42 H 12.167154 4.674467 3.657795 2.545815 6.692555 43 H 6.610311 5.158102 4.583007 5.177583 5.960977 44 H 11.668117 6.869325 4.780866 5.186826 7.116732 45 H 4.580516 6.830771 5.825701 6.881524 6.736958 46 H 4.595249 5.571590 4.830420 6.194136 3.668963 47 H 2.673512 8.947458 7.715791 9.021609 8.206357 48 H 2.673172 8.046935 7.012825 8.528803 5.965375 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104052 4.639256 2.387843 0.000000 40 H 4.960545 6.192839 5.999590 4.952950 0.000000 41 H 4.473540 6.240570 4.724706 2.500611 4.299698 42 H 6.162544 6.978824 4.552289 5.275180 4.177127 43 H 6.856770 5.698229 6.559155 8.254746 9.361431 44 H 7.136284 8.290828 3.751836 4.565410 6.644438 45 H 8.031276 6.813740 7.362316 9.210998 11.165101 46 H 5.407508 4.681464 4.687162 6.078939 9.574621 47 H 9.740697 8.542523 8.813431 10.690446 13.293833 48 H 7.737332 6.977528 6.755384 8.162070 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509669 0.000000 44 H 5.473249 4.164447 9.284219 0.000000 45 H 11.576964 9.168721 2.217595 10.168291 0.000000 46 H 8.515178 8.369230 4.798170 8.110249 4.296964 47 H 13.152773 11.223697 4.673012 11.555615 2.455545 48 H 10.572278 10.600291 6.336224 9.806963 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935859 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831485132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2632 185. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3342 2928. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000550 -0.000004481 -0.000002120 2 9 -0.000000453 -0.000003164 -0.000002527 3 9 0.000000350 0.000002253 -0.000003324 4 8 0.000000266 0.000001941 0.000000655 5 7 -0.000000245 -0.000001502 0.000003109 6 7 0.000000187 -0.000000216 -0.000001275 7 7 -0.000000179 0.000000199 0.000004478 8 7 -0.000000379 -0.000001581 0.000005173 9 7 0.000000392 0.000003328 0.000003496 10 6 0.000000005 0.000000112 -0.000000447 11 6 -0.000000076 -0.000000496 -0.000002724 12 6 -0.000000302 -0.000001918 0.000001304 13 6 0.000000111 0.000000632 -0.000001342 14 6 0.000000354 0.000001631 -0.000004183 15 6 -0.000000265 -0.000001555 -0.000001789 16 6 -0.000000002 -0.000000973 -0.000002168 17 6 0.000000500 0.000002892 -0.000000899 18 6 -0.000000224 -0.000001747 -0.000000488 19 6 0.000000017 -0.000000515 -0.000002851 20 6 0.000000599 0.000003490 -0.000001696 21 6 -0.000000569 -0.000002830 0.000003340 22 6 -0.000000591 -0.000004003 -0.000001227 23 6 0.000000372 0.000001783 -0.000002704 24 6 -0.000000087 -0.000000674 0.000000389 25 6 -0.000000058 0.000000091 0.000005684 26 6 -0.000000384 -0.000001994 0.000000682 27 6 0.000000171 0.000001734 0.000000619 28 6 -0.000000294 -0.000001025 0.000001791 29 6 0.000000313 0.000002787 0.000001293 30 6 0.000000113 0.000001394 0.000001984 31 6 0.000000541 0.000002587 0.000002734 32 1 -0.000000171 -0.000001849 -0.000003563 33 1 -0.000000343 -0.000002128 0.000002107 34 1 -0.000000559 -0.000003613 0.000000423 35 1 0.000000530 0.000002969 -0.000003230 36 1 0.000000454 0.000002335 -0.000004697 37 1 0.000000322 0.000001155 -0.000005733 38 1 0.000000245 0.000002114 0.000002228 39 1 0.000000633 0.000004222 -0.000000228 40 1 -0.000000195 -0.000001843 -0.000003674 41 1 0.000000809 0.000005210 -0.000001450 42 1 -0.000000711 -0.000004286 0.000002484 43 1 -0.000000843 -0.000005459 -0.000000896 44 1 0.000000022 0.000001418 0.000007003 45 1 -0.000000579 -0.000003853 0.000000476 46 1 0.000000407 0.000002797 0.000000148 47 1 -0.000000315 -0.000002025 0.000001996 48 1 0.000000663 0.000004657 0.000001637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007003 RMS 0.000002227 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 0.000000037 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 35 DE= -4.32D-11 DEPred=-1.55D-12 R= 2.79D+01 Trust test= 2.79D+01 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00287 0.00471 0.00528 Eigenvalues --- 0.00575 0.00989 0.01327 0.01459 0.01510 Eigenvalues --- 0.01558 0.01803 0.01889 0.02031 0.02042 Eigenvalues --- 0.02115 0.02123 0.02133 0.02153 0.02171 Eigenvalues --- 0.02173 0.02193 0.02208 0.02213 0.02232 Eigenvalues --- 0.02240 0.02258 0.02267 0.02275 0.02358 Eigenvalues --- 0.02399 0.02462 0.02853 0.03723 0.03929 Eigenvalues --- 0.04527 0.04852 0.05055 0.05441 0.05636 Eigenvalues --- 0.05672 0.05869 0.06031 0.06228 0.06985 Eigenvalues --- 0.07726 0.08100 0.08288 0.09294 0.12354 Eigenvalues --- 0.14649 0.15708 0.15939 0.15988 0.15999 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16030 Eigenvalues --- 0.16044 0.16064 0.16108 0.16289 0.17334 Eigenvalues --- 0.17580 0.19368 0.19577 0.21559 0.22036 Eigenvalues --- 0.22562 0.22986 0.23376 0.23452 0.23860 Eigenvalues --- 0.24161 0.24276 0.24778 0.24944 0.24992 Eigenvalues --- 0.25032 0.25220 0.25664 0.26024 0.27155 Eigenvalues --- 0.27970 0.28252 0.29397 0.30304 0.30946 Eigenvalues --- 0.32354 0.33346 0.33806 0.34349 0.34396 Eigenvalues --- 0.34506 0.34586 0.34612 0.34858 0.35307 Eigenvalues --- 0.35377 0.35412 0.35475 0.35558 0.35652 Eigenvalues --- 0.35735 0.35845 0.35930 0.36096 0.36578 Eigenvalues --- 0.36737 0.41510 0.41991 0.42217 0.42350 Eigenvalues --- 0.43218 0.43754 0.45147 0.45228 0.45996 Eigenvalues --- 0.46706 0.46984 0.47146 0.47446 0.47678 Eigenvalues --- 0.48141 0.48314 0.49585 0.50141 0.50932 Eigenvalues --- 0.52250 0.53275 0.54599 0.55455 0.58922 Eigenvalues --- 0.62185 0.63349 1.22367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.19754704D-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= 1.07318026D-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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87597 -0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 A30 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92747 A33 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.98678 -0.00000 0.00000 0.00000 0.00000 1.98678 A37 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 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2.10452 A59 2.25044 -0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A62 2.13043 -0.00000 0.00000 0.00000 0.00000 2.13043 A63 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A64 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 0.00000 0.00000 -0.00000 -0.00000 2.06990 A66 2.01609 0.00000 0.00000 0.00000 0.00000 2.01609 A67 2.11531 -0.00000 0.00000 -0.00000 -0.00000 2.11531 A68 2.15176 -0.00000 0.00000 -0.00000 -0.00000 2.15176 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A71 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A74 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A76 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A77 2.08973 -0.00000 0.00000 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0.00000 0.00000 0.00058 D121 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.127282D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463330 2.590223 2 9 0 -3.559239 -1.032239 1.725579 3 9 0 -6.951383 -0.992169 -1.509291 4 8 0 -0.808943 0.390012 -1.203141 5 7 0 -2.248182 1.997367 0.860096 6 7 0 1.598802 -1.026098 0.197810 7 7 0 -2.025979 2.787795 -0.225276 8 7 0 -3.928464 3.412569 0.843229 9 7 0 8.788625 0.601328 -1.730261 10 6 0 -1.522583 -0.148612 -0.111014 11 6 0 -0.843423 -1.504850 0.246833 12 6 0 -1.420195 0.829670 1.081705 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413163 -0.975010 15 6 0 0.514969 -1.314128 0.856838 16 6 0 -3.938974 -0.816877 0.439990 17 6 0 -3.441781 -0.172458 -1.786961 18 6 0 2.686996 -0.897976 1.032972 19 6 0 -5.272552 -1.026810 0.130728 20 6 0 -4.769494 -0.370994 -2.151260 21 6 0 -3.388890 2.375584 1.466481 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663612 -0.796057 -1.180326 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062774 3.616443 -0.179605 26 6 0 5.137467 -0.439734 1.264465 27 6 0 4.124791 -0.398469 -0.927109 28 6 0 6.368048 -0.137392 0.709299 29 6 0 5.351213 -0.096016 -1.494300 30 6 0 6.486148 0.037157 -0.679484 31 6 0 7.750337 0.347185 -1.256328 32 1 0 -1.484367 -1.973051 1.002714 33 1 0 -0.378956 1.148512 1.184844 34 1 0 -1.743002 0.371846 2.017647 35 1 0 -0.114834 -1.967035 -1.734305 36 1 0 -1.749477 -2.572387 -1.408165 37 1 0 -0.344341 -3.385409 -0.699416 38 1 0 -1.062432 1.327942 -1.271245 39 1 0 -2.720115 0.155200 -2.527648 40 1 0 -5.976212 -1.355164 0.885319 41 1 0 -5.111549 -0.201557 -3.165478 42 1 0 -3.769937 1.876581 2.347008 43 1 0 3.086805 -1.061547 3.211687 44 1 0 -3.185823 4.400343 -0.913675 45 1 0 5.065971 -0.571310 2.339736 46 1 0 3.243805 -0.501682 -1.551120 47 1 0 7.244011 -0.034485 1.340907 48 1 0 5.441029 0.039097 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422817 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412688 6.055694 2.985288 0.000000 6 N 2.573682 5.379544 8.719003 3.124942 4.937535 7 N 5.808851 4.555148 6.340066 2.861251 1.360949 8 N 6.984106 4.546557 5.837303 4.801551 2.196913 9 N 9.350947 12.925986 15.822008 9.614355 11.422346 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128212 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373885 2.405712 1.448513 13 C 4.961956 2.372198 4.139640 2.421379 2.835913 14 C 3.988681 4.128360 6.376085 2.812892 5.003904 15 C 1.756516 4.175325 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624877 18 C 2.543709 6.285951 9.968466 4.345193 5.724411 19 C 6.526277 2.340731 2.347198 4.869332 4.338714 20 C 7.363040 4.114832 2.357673 4.142950 4.586329 21 C 5.760772 3.421900 5.734836 4.210167 1.346093 22 C 1.710956 6.007359 10.135955 5.034489 5.795260 23 C 7.475527 3.595616 1.343515 4.997509 4.861245 24 C 3.976589 7.673169 11.129759 5.174542 6.764823 25 C 6.932885 5.048410 6.174840 4.066600 2.089484 26 C 4.689985 8.729054 12.415282 6.491329 7.787862 27 C 4.984894 8.153694 11.107342 5.003961 7.039099 28 C 6.064859 10.019211 13.529968 7.446125 8.878027 29 C 6.297766 9.520519 12.335201 6.186155 8.226557 30 C 6.765228 10.384494 13.502419 7.322368 9.083020 31 C 8.184376 11.777143 14.764771 8.559553 10.352427 32 H 2.793325 2.390137 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436386 3.353546 2.058507 35 H 4.440151 4.970771 6.909370 2.513880 5.196015 36 H 4.847509 3.932893 5.437568 3.114876 5.126048 37 H 3.965921 4.664073 7.073649 3.837108 5.918696 38 H 5.100157 4.559106 6.333982 0.973964 2.529180 39 H 6.395383 4.494895 4.500793 2.337100 3.884986 40 H 6.946319 2.579163 2.610916 5.840204 5.013812 41 H 8.316083 5.198283 2.598656 4.765831 5.407345 42 H 5.630734 2.981912 5.763885 4.856020 2.131018 43 H 2.444739 6.810233 11.093136 6.064205 6.583998 44 H 7.886948 6.051284 6.604043 4.670771 3.130451 45 H 4.407689 8.659323 12.625725 6.927534 7.892039 46 H 4.925533 7.569653 10.207065 4.164249 6.497779 47 H 6.759201 10.856044 14.510342 8.455912 9.719122 48 H 7.127218 10.028926 12.480155 6.406681 8.643159 6 7 8 9 10 6 N 0.000000 7 N 5.278618 0.000000 8 N 7.118216 2.269691 0.000000 9 N 7.619681 11.135586 13.275929 0.000000 10 C 3.257053 2.981434 4.402369 10.464482 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652326 2.430931 3.608276 10.591473 1.545994 13 C 4.679385 3.327899 4.134501 11.881995 1.529523 14 C 2.976087 5.405382 6.876975 10.040332 2.541310 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134705 4.248638 12.988959 2.566929 17 C 5.484113 3.634069 4.472939 12.254991 2.548076 18 C 1.377707 6.113937 7.898172 6.863909 4.426150 19 C 6.871681 5.021771 4.692794 14.276933 3.859007 20 C 6.819273 4.605892 4.897922 13.599458 3.841157 21 C 6.169119 2.211219 1.324735 12.714520 3.513283 22 C 2.318429 6.444456 7.930315 7.766712 4.747157 23 C 7.395596 5.195045 4.981771 14.530048 4.325591 24 C 2.451993 6.931054 8.879274 5.400051 5.563463 25 C 6.589834 1.328039 1.355423 12.326846 4.068480 26 C 3.742156 7.996951 9.859452 4.835613 6.806832 27 C 2.835486 6.962529 9.083668 4.836941 5.711503 28 C 4.878230 8.938111 10.892122 3.515161 7.933164 29 C 4.220057 8.021829 10.192478 3.515362 7.011798 30 C 5.078022 8.957042 11.053335 2.593034 8.031030 31 C 6.468525 10.128968 12.255575 1.169291 9.356528 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100756 2.718155 4.223939 9.635444 2.160940 34 H 4.053850 3.308713 3.924474 11.180995 2.202421 35 H 2.748632 5.342102 7.080084 9.266504 2.814870 36 H 4.022579 5.496111 6.755476 11.010350 2.758400 37 H 3.185461 6.415696 7.838252 10.018372 3.494471 38 H 3.844709 2.038049 4.126841 9.888478 1.933413 39 H 5.241815 3.565572 4.840803 11.544954 2.714131 40 H 7.613264 5.831112 5.189057 15.121823 4.720515 41 H 7.551184 5.205935 5.525516 13.997118 4.713091 42 H 6.470545 3.238572 2.155399 13.265289 3.897933 43 H 3.361378 7.264345 8.651088 7.726497 5.755020 44 H 7.319446 2.102247 2.148005 12.589152 4.909544 45 H 4.100724 8.255823 9.950412 5.638981 7.042293 46 H 2.457601 6.352097 8.514441 5.656302 4.991695 47 H 5.844515 9.815849 11.702738 3.496021 8.886747 48 H 4.851997 8.294305 10.526053 3.496104 7.386427 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524775 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176957 3.076875 1.394959 3.829456 4.500958 17 C 3.558519 3.649701 1.396586 3.588753 4.893767 18 C 3.667446 4.456024 5.894904 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839964 20 C 4.738198 4.807438 2.440928 4.651966 6.153349 21 C 4.798408 2.532521 3.406630 5.984235 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168725 6.526354 24 C 4.931253 5.629302 7.047412 5.294137 3.579479 25 C 5.597769 3.472041 4.016706 6.503671 6.179400 26 C 6.159634 6.681895 8.310133 6.608632 4.722099 27 C 5.223539 6.024161 7.124955 5.282935 4.129372 28 C 7.354531 7.856884 9.433623 7.668510 5.972019 29 C 6.587099 7.303743 8.403614 6.555106 5.513702 30 C 7.547082 8.138803 9.484079 7.653671 6.311991 31 C 8.918646 9.476173 10.789514 8.949958 7.718549 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852355 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047691 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167853 4.228697 2.674888 1.093018 3.441100 37 H 2.163555 4.700717 4.001424 1.092189 2.729568 38 H 3.221372 2.431593 2.695369 3.765089 3.741318 39 H 3.738380 3.895142 2.130899 3.585313 4.907081 40 H 5.174515 5.056616 3.427929 5.639416 6.491373 41 H 5.617770 5.720847 3.426245 5.351352 7.005322 42 H 4.940577 2.866758 3.709313 6.205278 5.546318 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457935 4.455187 4.811633 7.233168 7.034611 45 H 6.338191 6.753942 8.535218 6.950275 4.843799 46 H 4.576506 5.518800 6.321877 4.472741 3.728925 47 H 8.292500 8.711051 10.397973 8.663970 6.866719 48 H 7.056636 7.811203 8.691444 6.854516 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652945 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132820 6.915238 4.112019 4.747400 22 C 6.644242 7.238612 1.376670 8.005043 8.517013 23 C 2.366482 2.386088 8.639545 1.387458 1.386664 24 C 7.937635 7.779128 1.463986 9.284300 9.147339 25 C 4.561353 4.133160 7.410140 5.151623 4.764449 26 C 9.121610 9.109673 2.503674 10.488017 10.479494 27 C 8.189525 7.618625 2.481668 9.477546 8.978174 28 C 10.332905 10.122514 3.772718 11.688857 11.501401 29 C 9.516758 8.798195 3.758763 10.787561 10.145734 30 C 10.519779 9.991708 4.270894 11.834504 11.358794 31 C 11.868973 11.216734 5.694625 13.168425 12.572306 32 H 2.771008 3.854334 4.307780 4.000758 4.827648 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953702 4.202043 4.712421 4.239625 5.204925 35 H 4.546918 3.780457 4.080559 5.564568 4.938325 36 H 3.360266 2.960919 5.333394 4.143556 3.810358 37 H 4.562564 4.593468 4.286897 5.526245 5.547660 38 H 3.975307 2.859802 4.931768 5.023494 4.171705 39 H 3.352227 1.084794 6.559272 3.870277 2.149070 40 H 2.153697 3.868231 8.676520 1.082756 3.412560 41 H 3.840957 2.165474 8.884215 3.401755 1.083674 42 H 3.304543 4.625576 7.149604 3.949611 5.126902 43 H 7.556701 8.270393 2.221126 8.909116 9.537269 44 H 5.442336 4.662473 8.145650 5.907555 5.177382 45 H 9.206430 9.464173 2.733837 10.581694 10.814136 46 H 7.460306 6.697841 2.672942 8.696706 8.036803 47 H 11.246463 11.135024 4.648315 12.614023 12.515302 48 H 9.887341 8.919508 4.628505 11.099326 10.227211 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715852 8.826915 0.000000 24 C 8.015678 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218808 8.234160 0.000000 26 C 8.981403 3.011713 11.080040 1.404342 9.261851 27 C 8.359428 3.777737 9.799746 1.403848 8.266763 28 C 10.103772 4.394477 12.196941 2.426249 10.189300 29 C 9.553242 4.954471 11.041513 2.426297 9.290100 30 C 10.372549 5.211439 12.188591 2.807018 10.209950 31 C 11.645191 6.610796 13.462794 4.230760 11.347721 32 H 4.770001 4.221318 4.859739 5.680579 5.927198 33 H 3.262626 3.774059 6.107616 4.757477 3.892978 34 H 2.650980 4.422581 5.192515 6.020995 4.134866 35 H 6.310532 4.895821 5.697984 4.861719 6.502513 36 H 5.952620 5.809977 4.304383 6.361606 6.444822 37 H 6.866544 4.715936 5.935543 5.297395 7.529011 38 H 3.742340 5.586284 5.068580 5.674462 3.229595 39 H 4.618488 7.203052 3.374069 7.385815 4.196538 40 H 4.577167 8.523346 2.162685 10.010633 5.859953 41 H 5.573531 9.382945 2.144536 9.808624 5.262132 42 H 1.081447 6.861782 4.813636 8.359142 3.148170 43 H 7.536195 1.080724 9.794390 2.938618 8.438115 44 H 3.131458 8.505933 5.763082 8.844127 1.080972 45 H 8.996190 2.704569 11.294481 2.164001 9.484769 46 H 7.834361 4.049564 8.919990 2.147520 7.655909 47 H 10.903339 5.051731 13.173586 3.409847 11.039522 48 H 9.984794 5.899787 11.222013 3.410148 9.529534 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384665 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137277 8.069459 7.515550 8.390461 33 H 5.741062 5.209340 6.884893 6.446820 7.200033 34 H 6.968989 6.610292 8.231660 7.929726 8.666339 35 H 6.237944 4.591991 7.165651 5.782386 6.978710 36 H 7.689029 6.282066 8.735392 7.520614 8.669845 37 H 6.525645 5.380222 7.588824 6.625049 7.640021 38 H 6.927717 5.477792 7.828269 6.573602 7.680974 39 H 8.745037 7.051313 9.651847 8.141084 9.390683 40 H 11.157761 10.306814 12.405431 11.642963 12.637151 41 H 11.167966 9.505737 12.116071 10.595912 11.863546 42 H 9.267096 8.844344 10.465033 10.091688 10.850365 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871566 8.744933 10.700539 9.666196 10.613164 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873247 2.147882 3.409555 1.084962 2.157599 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525659 3.316513 0.000000 34 H 10.042062 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867187 4.030567 2.555720 3.492006 3.459659 39 H 10.549099 4.303484 4.500032 4.654180 3.452646 40 H 13.996528 4.535663 6.139005 4.710074 6.449230 41 H 13.014380 5.802453 6.568517 6.208114 5.489292 42 H 12.167161 4.674465 3.657795 2.545814 6.692554 43 H 6.610311 5.158102 4.583007 5.177585 5.960976 44 H 11.668123 6.869326 4.780867 5.186826 7.116734 45 H 4.580517 6.830771 5.825701 6.881526 6.736958 46 H 4.595249 5.571589 4.830428 6.194141 3.668961 47 H 2.673512 8.947458 7.715793 9.021612 8.206357 48 H 2.673173 8.046934 7.012833 8.528809 5.965372 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801907 0.000000 39 H 3.104048 4.639251 2.387841 0.000000 40 H 4.960543 6.192839 5.999588 4.952950 0.000000 41 H 4.473535 6.240565 4.724704 2.500611 4.299698 42 H 6.162540 6.978821 4.552290 5.275183 4.177123 43 H 6.856770 5.698229 6.559154 8.254742 9.361436 44 H 7.136286 8.290830 3.751839 4.565417 6.644434 45 H 8.031277 6.813741 7.362314 9.210992 11.165105 46 H 5.407506 4.681460 4.687166 6.078934 9.574622 47 H 9.740697 8.542523 8.813430 10.690440 13.293836 48 H 7.737330 6.977524 6.755388 8.162065 12.009009 41 42 43 44 45 41 H 0.000000 42 H 6.042026 0.000000 43 H 10.422132 7.509672 0.000000 44 H 5.473255 4.164447 9.284219 0.000000 45 H 11.576960 9.168724 2.217595 10.168290 0.000000 46 H 8.515172 8.369236 4.798170 8.110258 4.296964 47 H 13.152767 11.223701 4.673012 11.555617 2.455545 48 H 10.572271 10.600299 6.336224 9.806973 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4830265136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1528 399. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1353 250. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 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 -0.000000610 -0.000004485 -0.000002151 2 9 -0.000000389 -0.000003200 -0.000002520 3 9 0.000000424 0.000002266 -0.000003299 4 8 0.000000287 0.000002085 0.000000681 5 7 -0.000000363 -0.000001745 0.000003058 6 7 -0.000000110 -0.000000368 -0.000001157 7 7 -0.000000036 0.000000351 0.000004525 8 7 -0.000000364 -0.000001773 0.000005059 9 7 0.000000455 0.000003374 0.000003507 10 6 0.000000023 0.000000069 -0.000000442 11 6 0.000000000 -0.000000497 -0.000002583 12 6 -0.000000350 -0.000002025 0.000001247 13 6 0.000000106 0.000000695 -0.000001197 14 6 0.000000349 0.000001595 -0.000004174 15 6 -0.000000184 -0.000001468 -0.000001980 16 6 -0.000000074 -0.000000963 -0.000002227 17 6 0.000000438 0.000002902 -0.000000998 18 6 -0.000000234 -0.000001677 -0.000000645 19 6 -0.000000020 -0.000000498 -0.000002956 20 6 0.000000557 0.000003468 -0.000001662 21 6 -0.000000475 -0.000002641 0.000003550 22 6 -0.000000582 -0.000004044 -0.000001048 23 6 0.000000333 0.000001747 -0.000002621 24 6 -0.000000079 -0.000000645 0.000000219 25 6 -0.000000128 0.000000168 0.000005620 26 6 -0.000000236 -0.000001979 0.000000748 27 6 0.000000308 0.000001772 0.000000511 28 6 -0.000000162 -0.000000950 0.000001411 29 6 0.000000530 0.000002809 0.000001524 30 6 0.000000279 0.000001468 0.000001936 31 6 -0.000000068 0.000002373 0.000002918 32 1 -0.000000180 -0.000001842 -0.000003595 33 1 -0.000000376 -0.000002087 0.000002084 34 1 -0.000000538 -0.000003608 0.000000381 35 1 0.000000523 0.000002958 -0.000003226 36 1 0.000000483 0.000002319 -0.000004700 37 1 0.000000321 0.000001162 -0.000005752 38 1 0.000000279 0.000002115 0.000002230 39 1 0.000000630 0.000004213 -0.000000225 40 1 -0.000000176 -0.000001835 -0.000003687 41 1 0.000000806 0.000005215 -0.000001468 42 1 -0.000000691 -0.000004262 0.000002481 43 1 -0.000000758 -0.000005457 -0.000000807 44 1 0.000000025 0.000001398 0.000006995 45 1 -0.000000601 -0.000003868 0.000000548 46 1 0.000000402 0.000002793 0.000000174 47 1 -0.000000397 -0.000002041 0.000002000 48 1 0.000000624 0.000004643 0.000001714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006995 RMS 0.000002227 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 0.000000035 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 36 DE= 6.14D-11 DEPred=-1.13D-12 R=-5.45D+01 Trust test=-5.45D+01 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00221 0.00286 0.00472 0.00528 Eigenvalues --- 0.00571 0.00989 0.01327 0.01460 0.01508 Eigenvalues --- 0.01556 0.01803 0.01889 0.02031 0.02042 Eigenvalues --- 0.02115 0.02123 0.02133 0.02153 0.02171 Eigenvalues --- 0.02173 0.02193 0.02208 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02267 0.02275 0.02355 Eigenvalues --- 0.02397 0.02462 0.02860 0.03736 0.03925 Eigenvalues --- 0.04530 0.04855 0.05055 0.05442 0.05636 Eigenvalues --- 0.05672 0.05873 0.06037 0.06231 0.06989 Eigenvalues --- 0.07745 0.08102 0.08292 0.09294 0.12360 Eigenvalues --- 0.14654 0.15708 0.15935 0.15988 0.15999 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16030 Eigenvalues --- 0.16046 0.16065 0.16106 0.16292 0.17338 Eigenvalues --- 0.17585 0.19369 0.19583 0.21532 0.22038 Eigenvalues --- 0.22564 0.22991 0.23376 0.23451 0.23851 Eigenvalues --- 0.24163 0.24279 0.24770 0.24940 0.24992 Eigenvalues --- 0.25034 0.25219 0.25658 0.26027 0.27142 Eigenvalues --- 0.27951 0.28298 0.29422 0.30333 0.30917 Eigenvalues --- 0.32350 0.33347 0.33787 0.34349 0.34388 Eigenvalues --- 0.34506 0.34585 0.34603 0.34852 0.35319 Eigenvalues --- 0.35375 0.35407 0.35473 0.35559 0.35651 Eigenvalues --- 0.35727 0.35839 0.35939 0.36089 0.36574 Eigenvalues --- 0.36753 0.41520 0.41966 0.42225 0.42346 Eigenvalues --- 0.43165 0.43787 0.45146 0.45234 0.45960 Eigenvalues --- 0.46705 0.47012 0.47128 0.47448 0.47659 Eigenvalues --- 0.48149 0.48299 0.49605 0.50127 0.50972 Eigenvalues --- 0.52249 0.53283 0.54594 0.55434 0.58929 Eigenvalues --- 0.62187 0.63394 1.22365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.01263686D-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= 1.07389250D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000456 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 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0.00058 D121 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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 0.000005 0.000004 NO Predicted change in Energy=-9.668681D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756760 -1.463334 2.590221 2 9 0 -3.559234 -1.032242 1.725580 3 9 0 -6.951387 -0.992168 -1.509281 4 8 0 -0.808944 0.390010 -1.203145 5 7 0 -2.248179 1.997367 0.860092 6 7 0 1.598801 -1.026099 0.197809 7 7 0 -2.025975 2.787793 -0.225281 8 7 0 -3.928459 3.412570 0.843224 9 7 0 8.788625 0.601333 -1.730254 10 6 0 -1.522583 -0.148613 -0.111017 11 6 0 -0.843423 -1.504852 0.246830 12 6 0 -1.420192 0.829669 1.081701 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975013 15 6 0 0.514968 -1.314130 0.856836 16 6 0 -3.938972 -0.816878 0.439992 17 6 0 -3.441786 -0.172457 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130734 20 6 0 -4.769500 -0.370992 -2.151255 21 6 0 -3.388885 2.375586 1.466478 22 6 0 2.413389 -1.098335 2.367220 23 6 0 -5.663616 -0.796056 -1.180319 24 6 0 3.994997 -0.576526 0.459341 25 6 0 -3.062770 3.616442 -0.179611 26 6 0 5.137466 -0.439737 1.264467 27 6 0 4.124790 -0.398465 -0.927107 28 6 0 6.368047 -0.137392 0.709302 29 6 0 5.351213 -0.096011 -1.494298 30 6 0 6.486147 0.037160 -0.679481 31 6 0 7.750337 0.347189 -1.256323 32 1 0 -1.484368 -1.973052 1.002711 33 1 0 -0.378953 1.148510 1.184838 34 1 0 -1.742999 0.371847 2.017644 35 1 0 -0.114833 -1.967037 -1.734307 36 1 0 -1.749477 -2.572389 -1.408168 37 1 0 -0.344341 -3.385411 -0.699418 38 1 0 -1.062431 1.327940 -1.271248 39 1 0 -2.720122 0.155201 -2.527648 40 1 0 -5.976210 -1.355165 0.885326 41 1 0 -5.111557 -0.201553 -3.165472 42 1 0 -3.769932 1.876585 2.347006 43 1 0 3.086803 -1.061550 3.211687 44 1 0 -3.185819 4.400341 -0.913683 45 1 0 5.065970 -0.571315 2.339737 46 1 0 3.243804 -0.501676 -1.551119 47 1 0 7.244010 -0.034487 1.340910 48 1 0 5.441029 0.039105 -2.567060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422810 0.000000 3 F 8.743195 4.687498 0.000000 4 O 4.502881 4.261963 6.303471 0.000000 5 N 4.898924 3.412693 6.055693 2.985287 0.000000 6 N 2.573682 5.379540 8.719004 3.124944 4.937532 7 N 5.808851 4.555153 6.340067 2.861249 1.360949 8 N 6.984105 4.546563 5.837301 4.801549 2.196913 9 N 9.350947 12.925981 15.822012 9.614355 11.422339 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128209 6.376049 2.386236 3.822953 12 C 3.503230 2.908057 6.373884 2.405711 1.448513 13 C 4.961955 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128359 6.376089 2.812892 5.003904 15 C 1.756516 4.175320 7.838918 2.983347 4.312888 16 C 5.204930 1.357689 3.592358 3.735446 3.309871 17 C 6.201118 3.618143 3.614738 2.754826 3.624875 18 C 2.543709 6.285945 9.968467 4.345195 5.724408 19 C 6.526272 2.340731 2.347198 4.869333 4.338715 20 C 7.363040 4.114832 2.357673 4.142951 4.586327 21 C 5.760771 3.421907 5.734835 4.210166 1.346093 22 C 1.710956 6.007353 10.135954 5.034491 5.795258 23 C 7.475524 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673164 11.129760 5.174544 6.764819 25 C 6.932886 5.048415 6.174840 4.066598 2.089484 26 C 4.689985 8.729048 12.415283 6.491332 7.787859 27 C 4.984894 8.153689 11.107345 5.003961 7.039093 28 C 6.064859 10.019206 13.529970 7.446127 8.878022 29 C 6.297766 9.520514 12.335205 6.186155 8.226550 30 C 6.765227 10.384489 13.502422 7.322369 9.083014 31 C 8.184376 11.777137 14.764774 8.559553 10.352420 32 H 2.793324 2.390132 6.095944 3.302432 4.045736 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153495 2.314190 6.436384 3.353546 2.058507 35 H 4.440150 4.970770 6.909376 2.513880 5.196015 36 H 4.847509 3.932893 5.437573 3.114875 5.126049 37 H 3.965921 4.664070 7.073652 3.837108 5.918696 38 H 5.100158 4.559108 6.333984 0.973964 2.529178 39 H 6.395385 4.494895 4.500793 2.337102 3.884982 40 H 6.946313 2.579163 2.610916 5.840204 5.013814 41 H 8.316083 5.198283 2.598656 4.765832 5.407342 42 H 5.630733 2.981919 5.763884 4.856020 2.131018 43 H 2.444739 6.810226 11.093134 6.064208 6.583996 44 H 7.886948 6.051290 6.604043 4.670768 3.130451 45 H 4.407689 8.659317 12.625725 6.927537 7.892037 46 H 4.925533 7.569649 10.207069 4.164248 6.497771 47 H 6.759200 10.856038 14.510343 8.455914 9.719119 48 H 7.127218 10.028922 12.480160 6.406681 8.643151 6 7 8 9 10 6 N 0.000000 7 N 5.278615 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619680 11.135579 13.275921 0.000000 10 C 3.257053 2.981433 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652323 2.430931 3.608275 10.591467 1.545994 13 C 4.679385 3.327900 4.134500 11.881995 1.529523 14 C 2.976088 5.405381 6.876975 10.040333 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547014 4.134708 4.248640 12.988958 2.566929 17 C 5.484116 3.634067 4.472934 12.254996 2.548076 18 C 1.377707 6.113934 7.898168 6.863909 4.426150 19 C 6.871680 5.021774 4.692796 14.276933 3.859007 20 C 6.819276 4.605891 4.897917 13.599464 3.841158 21 C 6.169116 2.211219 1.324735 12.714512 3.513283 22 C 2.318429 6.444455 7.930313 7.766711 4.747157 23 C 7.395597 5.195047 4.981770 14.530051 4.325591 24 C 2.451993 6.931050 8.879269 5.400050 5.563462 25 C 6.589831 1.328039 1.355423 12.326838 4.068479 26 C 3.742156 7.996949 9.859449 4.835612 6.806833 27 C 2.835486 6.962522 9.083661 4.836941 5.711502 28 C 4.878230 8.938107 10.892117 3.515160 7.933164 29 C 4.220057 8.021821 10.192471 3.515362 7.011797 30 C 5.078022 8.957036 11.053328 2.593033 8.031029 31 C 6.468524 10.128961 12.255568 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100752 2.718155 4.223939 9.635437 2.160940 34 H 4.053847 3.308714 3.924474 11.180989 2.202421 35 H 2.748632 5.342100 7.080083 9.266505 2.814870 36 H 4.022579 5.496110 6.755477 11.010351 2.758400 37 H 3.185462 6.415695 7.838252 10.018374 3.494471 38 H 3.844709 2.038047 4.126838 9.888476 1.933413 39 H 5.241821 3.565568 4.840796 11.544961 2.714131 40 H 7.613262 5.831116 5.189061 15.121822 4.720514 41 H 7.551188 5.205933 5.525509 13.997126 4.713092 42 H 6.470542 3.238572 2.155399 13.265280 3.897933 43 H 3.361379 7.264344 8.651085 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589144 4.909543 45 H 4.100724 8.255822 9.950410 5.638980 7.042294 46 H 2.457602 6.352088 8.514433 5.656302 4.991693 47 H 5.844515 9.815846 11.702734 3.496020 8.886747 48 H 4.851997 8.294296 10.526044 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050401 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176955 3.076875 1.394959 3.829457 4.500956 17 C 3.558521 3.649700 1.396586 3.588757 4.893769 18 C 3.667447 4.456021 5.894904 4.266187 2.218537 19 C 4.456364 4.380814 2.452156 4.849726 5.839962 20 C 4.738199 4.807437 2.440928 4.651970 6.153350 21 C 4.798408 2.532521 3.406629 5.984236 5.406083 22 C 3.907445 4.479520 6.147688 4.791785 2.435534 23 C 5.076751 5.076057 2.796134 5.168728 6.526354 24 C 4.931254 5.629298 7.047412 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503670 6.179399 26 C 6.159634 6.681892 8.310134 6.608633 4.722099 27 C 5.223539 6.024156 7.124956 5.282937 4.129372 28 C 7.354531 7.856880 9.433624 7.668510 5.972019 29 C 6.587099 7.303737 8.403615 6.555107 5.513702 30 C 7.547082 8.138798 9.484079 7.653672 6.311991 31 C 8.918645 9.476167 10.789514 8.949958 7.718548 32 H 1.096073 2.804569 2.641997 2.152147 2.110166 33 H 2.852354 1.093836 3.456277 4.182662 2.640318 34 H 2.732584 1.090777 2.895445 4.204901 3.047689 35 H 2.160871 4.177970 3.507362 1.090905 2.745352 36 H 2.167854 4.228697 2.674891 1.093018 3.441100 37 H 2.163555 4.700717 4.001426 1.092189 2.729568 38 H 3.221372 2.431592 2.695371 3.765089 3.741319 39 H 3.738383 3.895141 2.130899 3.585317 4.907084 40 H 5.174513 5.056616 3.427929 5.639417 6.491370 41 H 5.617772 5.720845 3.426245 5.351357 7.005325 42 H 4.940578 2.866759 3.709313 6.205281 5.546317 43 H 4.943032 5.331656 7.141328 5.843194 3.496206 44 H 6.457934 4.455186 4.811632 7.233167 7.034610 45 H 6.338192 6.753941 8.535219 6.950275 4.843799 46 H 4.576507 5.518794 6.321878 4.472743 3.728925 47 H 8.292500 8.711048 10.397974 8.663970 6.866719 48 H 7.056636 7.811197 8.691445 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652942 6.785304 0.000000 19 C 1.384971 2.785529 8.011554 0.000000 20 C 2.757381 1.391025 8.125043 2.427062 0.000000 21 C 3.398249 4.132817 6.915234 4.112021 4.747397 22 C 6.644239 7.238613 1.376670 8.005039 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937633 7.779131 1.463986 9.284298 9.147342 25 C 4.561356 4.133156 7.410137 5.151626 4.764445 26 C 9.121608 9.109677 2.503675 10.488016 10.479497 27 C 8.189524 7.618629 2.481668 9.477546 8.978179 28 C 10.332903 10.122518 3.772718 11.688855 11.501405 29 C 9.516757 8.798200 3.758763 10.787561 10.145739 30 C 10.519777 9.991712 4.270894 11.834503 11.358798 31 C 11.868971 11.216738 5.694624 13.168425 12.572311 32 H 2.771006 3.854333 4.307780 4.000756 4.827648 33 H 4.134161 4.467380 3.689338 5.458064 5.719730 34 H 2.953701 4.202041 4.712417 4.239624 5.204924 35 H 4.546920 3.780463 4.080559 5.564571 4.938332 36 H 3.360269 2.960923 5.333395 4.143559 3.810363 37 H 4.562564 4.593472 4.286898 5.526246 5.547664 38 H 3.975308 2.859804 4.931768 5.023496 4.171707 39 H 3.352227 1.084794 6.559276 3.870277 2.149070 40 H 2.153697 3.868231 8.676516 1.082756 3.412560 41 H 3.840957 2.165474 8.884219 3.401755 1.083674 42 H 3.304546 4.625574 7.149600 3.949613 5.126899 43 H 7.556697 8.270395 2.221127 8.909112 9.537269 44 H 5.442339 4.662469 8.145648 5.907558 5.177379 45 H 9.206428 9.464176 2.733837 10.581691 10.814139 46 H 7.460306 6.697845 2.672942 8.696707 8.036808 47 H 11.246461 11.135028 4.648315 12.614022 12.515306 48 H 9.887340 8.919513 4.628505 11.099327 10.227217 21 22 23 24 25 21 C 0.000000 22 C 6.822452 0.000000 23 C 4.715851 8.826913 0.000000 24 C 8.015673 2.532543 9.799259 0.000000 25 C 2.087027 7.661839 5.218808 8.234156 0.000000 26 C 8.981399 3.011713 11.080041 1.404342 9.261848 27 C 8.359422 3.777738 9.799749 1.403848 8.266756 28 C 10.103767 4.394477 12.196943 2.426249 10.189296 29 C 9.553235 4.954471 11.041516 2.426297 9.290092 30 C 10.372543 5.211439 12.188594 2.807018 10.209944 31 C 11.645184 6.610796 13.462797 4.230759 11.347713 32 H 4.770002 4.221318 4.859737 5.680579 5.927199 33 H 3.262626 3.774058 6.107615 4.757472 3.892978 34 H 2.650980 4.422578 5.192513 6.020990 4.134867 35 H 6.310532 4.895821 5.697989 4.861720 6.502511 36 H 5.952622 5.809977 4.304388 6.361607 6.444821 37 H 6.866545 4.715936 5.935546 5.297397 7.529010 38 H 3.742338 5.586285 5.068582 5.674462 3.229593 39 H 4.618484 7.203056 3.374069 7.385821 4.196531 40 H 4.577171 8.523341 2.162685 10.010630 5.859958 41 H 5.573527 9.382947 2.144536 9.808629 5.262127 42 H 1.081447 6.861779 4.813635 8.359136 3.148170 43 H 7.536193 1.080725 9.794388 2.938618 8.438114 44 H 3.131458 8.505932 5.763082 8.844123 1.080972 45 H 8.996187 2.704569 11.294481 2.164001 9.484769 46 H 7.834354 4.049564 8.919993 2.147520 7.655900 47 H 10.903334 5.051731 13.173587 3.409847 11.039519 48 H 9.984786 5.899787 11.222017 3.410148 9.529525 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741059 5.209333 6.884889 6.446813 7.200027 34 H 6.968985 6.610287 8.231656 7.929720 8.666334 35 H 6.237944 4.591993 7.165652 5.782387 6.978711 36 H 7.689029 6.282068 8.735392 7.520615 8.669846 37 H 6.525646 5.380225 7.588825 6.625052 7.640023 38 H 6.927717 5.477789 7.828269 6.573600 7.680973 39 H 8.745043 7.051319 9.651853 8.141091 9.390689 40 H 11.157758 10.306813 12.405428 11.642963 12.637149 41 H 11.167971 9.505744 12.116076 10.595920 11.863553 42 H 9.267091 8.844338 10.465027 10.091681 10.850358 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871563 8.744926 10.700535 9.666188 10.613158 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525652 3.316514 0.000000 34 H 10.042056 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277593 4.711521 0.000000 36 H 9.939489 2.498364 4.737838 4.517162 1.773380 37 H 8.931195 2.488305 4.909996 4.843103 1.770721 38 H 8.867185 4.030567 2.555719 3.492005 3.459659 39 H 10.549105 4.303485 4.500032 4.654179 3.452653 40 H 13.996526 4.535659 6.139005 4.710073 6.449232 41 H 13.014388 5.802452 6.568517 6.208112 5.489300 42 H 12.167153 4.674467 3.657795 2.545815 6.692555 43 H 6.610311 5.158102 4.583007 5.177582 5.960976 44 H 11.668116 6.869326 4.780867 5.186826 7.116732 45 H 4.580516 6.830771 5.825700 6.881523 6.736957 46 H 4.595249 5.571590 4.830419 6.194136 3.668963 47 H 2.673512 8.947458 7.715790 9.021608 8.206357 48 H 2.673172 8.046935 7.012825 8.528803 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962744 4.801908 0.000000 39 H 3.104051 4.639256 2.387843 0.000000 40 H 4.960547 6.192839 5.999590 4.952950 0.000000 41 H 4.473540 6.240570 4.724707 2.500612 4.299698 42 H 6.162544 6.978823 4.552289 5.275180 4.177127 43 H 6.856770 5.698229 6.559155 8.254746 9.361430 44 H 7.136284 8.290828 3.751836 4.565410 6.644439 45 H 8.031276 6.813740 7.362315 9.210998 11.165100 46 H 5.407508 4.681464 4.687162 6.078940 9.574621 47 H 9.740697 8.542523 8.813430 10.690447 13.293832 48 H 7.737331 6.977528 6.755384 8.162071 12.009009 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509669 0.000000 44 H 5.473249 4.164447 9.284218 0.000000 45 H 11.576965 9.168720 2.217595 10.168290 0.000000 46 H 8.515179 8.369230 4.798170 8.110250 4.296964 47 H 13.152773 11.223696 4.673012 11.555614 2.455545 48 H 10.572279 10.600291 6.336224 9.806963 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935859 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831791219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1628 1464. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1353 250. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000671 -0.000004497 -0.000002143 2 9 -0.000000426 -0.000003168 -0.000002485 3 9 0.000000445 0.000002268 -0.000003303 4 8 0.000000279 0.000001919 0.000000647 5 7 -0.000000282 -0.000001574 0.000003174 6 7 -0.000000077 -0.000000289 -0.000001118 7 7 -0.000000096 0.000000217 0.000004452 8 7 -0.000000339 -0.000001626 0.000005119 9 7 0.000000359 0.000003333 0.000003512 10 6 0.000000064 0.000000078 -0.000000426 11 6 0.000000033 -0.000000504 -0.000002593 12 6 -0.000000291 -0.000001956 0.000001295 13 6 0.000000172 0.000000656 -0.000001278 14 6 0.000000357 0.000001637 -0.000004163 15 6 -0.000000114 -0.000001499 -0.000001974 16 6 -0.000000133 -0.000001000 -0.000002197 17 6 0.000000460 0.000002905 -0.000000991 18 6 -0.000000232 -0.000001719 -0.000000763 19 6 0.000000004 -0.000000493 -0.000002952 20 6 0.000000533 0.000003469 -0.000001662 21 6 -0.000000559 -0.000002734 0.000003321 22 6 -0.000000567 -0.000004018 -0.000001039 23 6 0.000000336 0.000001756 -0.000002624 24 6 -0.000000122 -0.000000654 0.000000189 25 6 -0.000000188 0.000000137 0.000005753 26 6 -0.000000348 -0.000002006 0.000000799 27 6 0.000000231 0.000001752 0.000000584 28 6 -0.000000172 -0.000000987 0.000001656 29 6 0.000000301 0.000002777 0.000001412 30 6 0.000000108 0.000001412 0.000001912 31 6 0.000000487 0.000002547 0.000002761 32 1 -0.000000173 -0.000001832 -0.000003611 33 1 -0.000000367 -0.000002114 0.000002103 34 1 -0.000000556 -0.000003594 0.000000400 35 1 0.000000520 0.000002957 -0.000003231 36 1 0.000000452 0.000002325 -0.000004708 37 1 0.000000314 0.000001163 -0.000005749 38 1 0.000000233 0.000002137 0.000002228 39 1 0.000000652 0.000004227 -0.000000236 40 1 -0.000000172 -0.000001836 -0.000003686 41 1 0.000000821 0.000005215 -0.000001459 42 1 -0.000000697 -0.000004281 0.000002474 43 1 -0.000000770 -0.000005457 -0.000000813 44 1 0.000000036 0.000001395 0.000007010 45 1 -0.000000589 -0.000003860 0.000000534 46 1 0.000000423 0.000002793 0.000000183 47 1 -0.000000333 -0.000002030 0.000002028 48 1 0.000000653 0.000004651 0.000001662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007010 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000024 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 37 Trust test= 0.00D+00 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00288 0.00472 0.00527 Eigenvalues --- 0.00572 0.00989 0.01327 0.01460 0.01509 Eigenvalues --- 0.01553 0.01803 0.01889 0.02031 0.02042 Eigenvalues --- 0.02115 0.02123 0.02133 0.02153 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02267 0.02275 0.02357 Eigenvalues --- 0.02397 0.02463 0.02856 0.03755 0.03928 Eigenvalues --- 0.04540 0.04853 0.05056 0.05444 0.05636 Eigenvalues --- 0.05672 0.05878 0.06040 0.06236 0.06990 Eigenvalues --- 0.07738 0.08115 0.08294 0.09293 0.12359 Eigenvalues --- 0.14649 0.15710 0.15937 0.15988 0.15999 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16031 Eigenvalues --- 0.16046 0.16066 0.16105 0.16292 0.17335 Eigenvalues --- 0.17580 0.19372 0.19575 0.21547 0.22039 Eigenvalues --- 0.22565 0.23012 0.23377 0.23452 0.23855 Eigenvalues --- 0.24160 0.24280 0.24773 0.24936 0.24993 Eigenvalues --- 0.25035 0.25229 0.25662 0.26029 0.27162 Eigenvalues --- 0.27936 0.28273 0.29417 0.30340 0.30924 Eigenvalues --- 0.32331 0.33376 0.33782 0.34349 0.34385 Eigenvalues --- 0.34508 0.34587 0.34600 0.34848 0.35318 Eigenvalues --- 0.35375 0.35414 0.35473 0.35558 0.35651 Eigenvalues --- 0.35716 0.35830 0.35947 0.36077 0.36589 Eigenvalues --- 0.36771 0.41521 0.42027 0.42227 0.42359 Eigenvalues --- 0.43172 0.43795 0.45174 0.45210 0.45932 Eigenvalues --- 0.46705 0.47002 0.47119 0.47449 0.47676 Eigenvalues --- 0.48146 0.48323 0.49644 0.50075 0.50966 Eigenvalues --- 0.52243 0.53288 0.54607 0.55446 0.58926 Eigenvalues --- 0.62194 0.63396 1.22399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.22376868D-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= 1.07363824D-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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 -0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 -0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 -0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87597 -0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A25 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 0.00000 0.00000 0.00000 0.00000 1.98678 A37 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 -0.00000 0.00000 -0.00000 -0.00000 2.04509 A41 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 -0.00000 0.00000 -0.00000 -0.00000 2.00094 A46 2.08128 0.00000 0.00000 0.00000 0.00000 2.08128 A47 2.20096 -0.00000 0.00000 -0.00000 -0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 -0.00000 -0.00000 2.11310 A50 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A51 2.06670 -0.00000 0.00000 -0.00000 -0.00000 2.06670 A52 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A54 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 -0.00000 0.00000 -0.00000 -0.00000 2.13616 A56 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A57 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A58 2.10452 0.00000 0.00000 -0.00000 -0.00000 2.10452 A59 2.25044 0.00000 0.00000 0.00000 0.00000 2.25044 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 A62 2.13043 0.00000 0.00000 0.00000 0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A65 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 0.00000 0.00000 0.00000 0.00000 2.01609 A67 2.11531 -0.00000 0.00000 -0.00000 -0.00000 2.11531 A68 2.15176 -0.00000 0.00000 -0.00000 -0.00000 2.15176 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09723 0.00000 0.00000 -0.00000 -0.00000 2.09723 A71 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A72 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A74 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A75 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -2.92977 D47 1.25236 0.00000 0.00000 0.00000 0.00000 1.25236 D48 -3.05223 -0.00000 0.00000 0.00000 0.00000 -3.05222 D49 0.07956 -0.00000 0.00000 0.00000 0.00000 0.07956 D50 1.17703 0.00000 0.00000 0.00000 0.00000 1.17703 D51 -1.97438 0.00000 0.00000 0.00000 0.00000 -1.97438 D52 -0.94644 0.00000 0.00000 0.00000 0.00000 -0.94643 D53 2.18535 0.00000 0.00000 0.00000 0.00000 2.18535 D54 1.11811 0.00000 0.00000 -0.00000 -0.00000 1.11811 D55 -0.98015 0.00000 0.00000 -0.00000 -0.00000 -0.98015 D56 -3.07399 0.00000 0.00000 -0.00000 -0.00000 -3.07399 D57 -1.06576 0.00000 0.00000 0.00000 0.00000 -1.06576 D58 3.11916 0.00000 0.00000 0.00000 0.00000 3.11916 D59 1.02533 0.00000 0.00000 0.00000 0.00000 1.02533 D60 -3.13082 -0.00000 0.00000 -0.00000 -0.00000 -3.13082 D61 1.05410 -0.00000 0.00000 -0.00000 -0.00000 1.05410 D62 -1.03973 -0.00000 0.00000 -0.00000 -0.00000 -1.03973 D63 1.78193 0.00000 0.00000 -0.00000 -0.00000 1.78193 D64 -1.35350 0.00000 0.00000 -0.00000 -0.00000 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3.13640 0.00000 0.00000 0.00000 0.00000 3.13640 D84 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D85 0.00440 0.00000 0.00000 0.00000 0.00000 0.00440 D86 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D87 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D88 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D89 -3.13725 -0.00000 0.00000 -0.00000 -0.00000 -3.13725 D90 0.00403 -0.00000 0.00000 -0.00000 -0.00000 0.00403 D91 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D92 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D93 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D94 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D95 -0.00286 -0.00000 0.00000 -0.00000 -0.00000 -0.00286 D96 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D100 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D101 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D102 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D103 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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=-7.108586D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559239 -1.032239 1.725579 3 9 0 -6.951383 -0.992168 -1.509291 4 8 0 -0.808942 0.390012 -1.203141 5 7 0 -2.248182 1.997367 0.860096 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025978 2.787795 -0.225276 8 7 0 -3.928464 3.412568 0.843227 9 7 0 8.788624 0.601329 -1.730261 10 6 0 -1.522583 -0.148612 -0.111014 11 6 0 -0.843423 -1.504851 0.246834 12 6 0 -1.420195 0.829670 1.081705 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975009 15 6 0 0.514969 -1.314129 0.856838 16 6 0 -3.938974 -0.816877 0.439990 17 6 0 -3.441781 -0.172458 -1.786961 18 6 0 2.686996 -0.897976 1.032972 19 6 0 -5.272552 -1.026810 0.130728 20 6 0 -4.769494 -0.370994 -2.151260 21 6 0 -3.388890 2.375583 1.466480 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663612 -0.796057 -1.180326 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062774 3.616442 -0.179606 26 6 0 5.137468 -0.439736 1.264465 27 6 0 4.124790 -0.398468 -0.927108 28 6 0 6.368048 -0.137393 0.709299 29 6 0 5.351212 -0.096014 -1.494300 30 6 0 6.486147 0.037157 -0.679484 31 6 0 7.750337 0.347186 -1.256328 32 1 0 -1.484367 -1.973051 1.002714 33 1 0 -0.378956 1.148512 1.184844 34 1 0 -1.743002 0.371846 2.017647 35 1 0 -0.114834 -1.967036 -1.734304 36 1 0 -1.749477 -2.572388 -1.408164 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327941 -1.271245 39 1 0 -2.720115 0.155200 -2.527648 40 1 0 -5.976212 -1.355163 0.885319 41 1 0 -5.111549 -0.201556 -3.165478 42 1 0 -3.769938 1.876581 2.347007 43 1 0 3.086805 -1.061547 3.211687 44 1 0 -3.185822 4.400342 -0.913676 45 1 0 5.065971 -0.571312 2.339736 46 1 0 3.243804 -0.501679 -1.551120 47 1 0 7.244012 -0.034486 1.340906 48 1 0 5.441028 0.039100 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422817 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412689 6.055693 2.985288 0.000000 6 N 2.573682 5.379544 8.719002 3.124942 4.937534 7 N 5.808851 4.555149 6.340066 2.861251 1.360949 8 N 6.984106 4.546557 5.837301 4.801551 2.196913 9 N 9.350947 12.925985 15.822007 9.614354 11.422345 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128212 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405712 1.448513 13 C 4.961956 2.372198 4.139640 2.421379 2.835913 14 C 3.988681 4.128360 6.376086 2.812892 5.003904 15 C 1.756516 4.175325 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624877 18 C 2.543709 6.285951 9.968466 4.345192 5.724411 19 C 6.526277 2.340731 2.347198 4.869332 4.338714 20 C 7.363041 4.114832 2.357673 4.142949 4.586329 21 C 5.760772 3.421900 5.734834 4.210167 1.346093 22 C 1.710956 6.007360 10.135956 5.034488 5.795260 23 C 7.475527 3.595616 1.343515 4.997509 4.861245 24 C 3.976589 7.673169 11.129759 5.174541 6.764823 25 C 6.932885 5.048410 6.174839 4.066600 2.089484 26 C 4.689985 8.729054 12.415282 6.491329 7.787862 27 C 4.984894 8.153693 11.107341 5.003959 7.039098 28 C 6.064859 10.019211 13.529968 7.446125 8.878027 29 C 6.297766 9.520519 12.335200 6.186154 8.226555 30 C 6.765228 10.384494 13.502419 7.322367 9.083019 31 C 8.184376 11.777142 14.764770 8.559551 10.352426 32 H 2.793324 2.390136 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436386 3.353546 2.058507 35 H 4.440150 4.970771 6.909370 2.513881 5.196015 36 H 4.847509 3.932893 5.437568 3.114876 5.126048 37 H 3.965921 4.664073 7.073649 3.837108 5.918696 38 H 5.100157 4.559107 6.333982 0.973964 2.529180 39 H 6.395383 4.494895 4.500793 2.337100 3.884985 40 H 6.946319 2.579163 2.610916 5.840204 5.013812 41 H 8.316083 5.198283 2.598656 4.765831 5.407344 42 H 5.630735 2.981912 5.763883 4.856020 2.131017 43 H 2.444739 6.810233 11.093137 6.064205 6.583998 44 H 7.886948 6.051285 6.604042 4.670771 3.130451 45 H 4.407689 8.659324 12.625725 6.927534 7.892039 46 H 4.925533 7.569653 10.207065 4.164247 6.497777 47 H 6.759201 10.856044 14.510342 8.455912 9.719123 48 H 7.127218 10.028925 12.480154 6.406680 8.643157 6 7 8 9 10 6 N 0.000000 7 N 5.278618 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619681 11.135584 13.275928 0.000000 10 C 3.257053 2.981434 4.402369 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652326 2.430931 3.608276 10.591472 1.545994 13 C 4.679384 3.327900 4.134500 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541309 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134705 4.248637 12.988959 2.566929 17 C 5.484113 3.634069 4.472937 12.254990 2.548076 18 C 1.377707 6.113936 7.898171 6.863909 4.426150 19 C 6.871680 5.021772 4.692793 14.276932 3.859007 20 C 6.819273 4.605892 4.897921 13.599457 3.841157 21 C 6.169119 2.211219 1.324735 12.714519 3.513283 22 C 2.318429 6.444456 7.930315 7.766712 4.747157 23 C 7.395595 5.195045 4.981770 14.530047 4.325591 24 C 2.451993 6.931054 8.879274 5.400051 5.563462 25 C 6.589834 1.328039 1.355423 12.326844 4.068480 26 C 3.742156 7.996951 9.859453 4.835612 6.806832 27 C 2.835486 6.962527 9.083666 4.836941 5.711502 28 C 4.878230 8.938110 10.892122 3.515160 7.933164 29 C 4.220057 8.021827 10.192477 3.515362 7.011798 30 C 5.078022 8.957041 11.053334 2.593033 8.031029 31 C 6.468525 10.128966 12.255574 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100756 2.718155 4.223939 9.635443 2.160940 34 H 4.053850 3.308713 3.924474 11.180994 2.202421 35 H 2.748632 5.342102 7.080084 9.266504 2.814870 36 H 4.022578 5.496111 6.755476 11.010350 2.758400 37 H 3.185462 6.415696 7.838252 10.018372 3.494471 38 H 3.844708 2.038050 4.126840 9.888476 1.933413 39 H 5.241815 3.565571 4.840802 11.544953 2.714131 40 H 7.613264 5.831113 5.189056 15.121823 4.720515 41 H 7.551184 5.205934 5.525513 13.997117 4.713091 42 H 6.470545 3.238572 2.155399 13.265288 3.897932 43 H 3.361379 7.264344 8.651088 7.726496 5.755020 44 H 7.319445 2.102247 2.148005 12.589149 4.909544 45 H 4.100724 8.255824 9.950413 5.638981 7.042293 46 H 2.457602 6.352094 8.514439 5.656302 4.991694 47 H 5.844515 9.815849 11.702739 3.496020 8.886747 48 H 4.851997 8.294303 10.526051 3.496104 7.386426 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176957 3.076875 1.394959 3.829456 4.500958 17 C 3.558519 3.649701 1.396586 3.588753 4.893767 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839964 20 C 4.738198 4.807438 2.440928 4.651966 6.153349 21 C 4.798407 2.532521 3.406629 5.984235 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168725 6.526354 24 C 4.931253 5.629302 7.047411 5.294137 3.579479 25 C 5.597769 3.472041 4.016706 6.503671 6.179400 26 C 6.159634 6.681895 8.310133 6.608632 4.722099 27 C 5.223539 6.024160 7.124954 5.282936 4.129372 28 C 7.354531 7.856884 9.433623 7.668510 5.972019 29 C 6.587099 7.303742 8.403613 6.555106 5.513702 30 C 7.547082 8.138802 9.484078 7.653671 6.311991 31 C 8.918645 9.476172 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852355 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047691 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228696 2.674888 1.093018 3.441100 37 H 2.163555 4.700717 4.001424 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738381 3.895142 2.130899 3.585313 4.907081 40 H 5.174515 5.056616 3.427929 5.639416 6.491373 41 H 5.617771 5.720846 3.426245 5.351353 7.005323 42 H 4.940577 2.866758 3.709312 6.205278 5.546319 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457935 4.455187 4.811633 7.233168 7.034611 45 H 6.338191 6.753943 8.535219 6.950274 4.843799 46 H 4.576507 5.518799 6.321876 4.472742 3.728925 47 H 8.292500 8.711052 10.397973 8.663970 6.866719 48 H 7.056636 7.811202 8.691443 6.854516 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652945 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125040 2.427062 0.000000 21 C 3.398246 4.132819 6.915238 4.112018 4.747399 22 C 6.644243 7.238612 1.376670 8.005043 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937635 7.779127 1.463986 9.284299 9.147338 25 C 4.561353 4.133160 7.410140 5.151623 4.764448 26 C 9.121611 9.109673 2.503675 10.488018 10.479494 27 C 8.189524 7.618624 2.481668 9.477545 8.978173 28 C 10.332905 10.122514 3.772718 11.688857 11.501400 29 C 9.516757 8.798194 3.758763 10.787560 10.145733 30 C 10.519779 9.991707 4.270894 11.834503 11.358793 31 C 11.868973 11.216733 5.694624 13.168425 12.572305 32 H 2.771009 3.854334 4.307780 4.000759 4.827649 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953702 4.202042 4.712421 4.239625 5.204925 35 H 4.546918 3.780458 4.080558 5.564568 4.938326 36 H 3.360266 2.960919 5.333394 4.143556 3.810358 37 H 4.562564 4.593468 4.286897 5.526245 5.547660 38 H 3.975307 2.859802 4.931767 5.023494 4.171705 39 H 3.352227 1.084794 6.559271 3.870277 2.149070 40 H 2.153697 3.868231 8.676520 1.082756 3.412560 41 H 3.840957 2.165474 8.884215 3.401755 1.083674 42 H 3.304542 4.625575 7.149604 3.949610 5.126900 43 H 7.556702 8.270393 2.221127 8.909117 9.537269 44 H 5.442336 4.662472 8.145650 5.907555 5.177381 45 H 9.206431 9.464173 2.733837 10.581694 10.814136 46 H 7.460306 6.697840 2.672942 8.696706 8.036802 47 H 11.246464 11.135024 4.648315 12.614024 12.515302 48 H 9.887340 8.919507 4.628505 11.099325 10.227210 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015678 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234159 0.000000 26 C 8.981404 3.011713 11.080040 1.404342 9.261851 27 C 8.359427 3.777738 9.799746 1.403848 8.266761 28 C 10.103773 4.394477 12.196941 2.426249 10.189300 29 C 9.553241 4.954471 11.041512 2.426297 9.290098 30 C 10.372549 5.211439 12.188591 2.807018 10.209949 31 C 11.645191 6.610796 13.462793 4.230760 11.347719 32 H 4.770001 4.221318 4.859739 5.680579 5.927198 33 H 3.262626 3.774059 6.107616 4.757477 3.892978 34 H 2.650980 4.422581 5.192515 6.020995 4.134866 35 H 6.310532 4.895821 5.697984 4.861719 6.502513 36 H 5.952619 5.809977 4.304383 6.361606 6.444822 37 H 6.866544 4.715936 5.935543 5.297396 7.529011 38 H 3.742340 5.586284 5.068580 5.674461 3.229595 39 H 4.618487 7.203052 3.374069 7.385815 4.196537 40 H 4.577166 8.523346 2.162685 10.010633 5.859953 41 H 5.573530 9.382945 2.144536 9.808624 5.262131 42 H 1.081447 6.861783 4.813634 8.359142 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438115 44 H 3.131458 8.505932 5.763082 8.844126 1.080972 45 H 8.996191 2.704569 11.294481 2.164001 9.484770 46 H 7.834359 4.049564 8.919989 2.147520 7.655906 47 H 10.903339 5.051731 13.173586 3.409847 11.039523 48 H 9.984792 5.899787 11.222012 3.410148 9.529531 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741062 5.209339 6.884893 6.446819 7.200033 34 H 6.968989 6.610291 8.231660 7.929725 8.666339 35 H 6.237943 4.591992 7.165651 5.782386 6.978710 36 H 7.689029 6.282067 8.735392 7.520614 8.669845 37 H 6.525645 5.380223 7.588825 6.625050 7.640022 38 H 6.927716 5.477790 7.828268 6.573600 7.680973 39 H 8.745037 7.051312 9.651846 8.141083 9.390682 40 H 11.157762 10.306814 12.405431 11.642963 12.637151 41 H 11.167966 9.505737 12.116070 10.595912 11.863545 42 H 9.267097 8.844343 10.465034 10.091687 10.850364 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871565 8.744931 10.700538 9.666194 10.613163 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525658 3.316513 0.000000 34 H 10.042061 2.568175 1.776905 0.000000 35 H 8.212490 3.060543 4.277596 4.711522 0.000000 36 H 9.939488 2.498364 4.737839 4.517160 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867186 4.030567 2.555720 3.492006 3.459659 39 H 10.549098 4.303485 4.500032 4.654180 3.452647 40 H 13.996528 4.535663 6.139005 4.710074 6.449230 41 H 13.014379 5.802453 6.568517 6.208114 5.489293 42 H 12.167160 4.674464 3.657795 2.545815 6.692553 43 H 6.610311 5.158102 4.583007 5.177585 5.960976 44 H 11.668121 6.869326 4.780867 5.186826 7.116734 45 H 4.580516 6.830771 5.825702 6.881527 6.736957 46 H 4.595249 5.571589 4.830426 6.194141 3.668961 47 H 2.673512 8.947458 7.715794 9.021613 8.206356 48 H 2.673172 8.046935 7.012831 8.528808 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104048 4.639251 2.387841 0.000000 40 H 4.960543 6.192839 5.999588 4.952950 0.000000 41 H 4.473536 6.240566 4.724704 2.500612 4.299698 42 H 6.162539 6.978821 4.552290 5.275182 4.177122 43 H 6.856770 5.698230 6.559154 8.254742 9.361436 44 H 7.136286 8.290830 3.751839 4.565416 6.644434 45 H 8.031276 6.813740 7.362314 9.210992 11.165105 46 H 5.407507 4.681462 4.687163 6.078933 9.574621 47 H 9.740697 8.542523 8.813429 10.690440 13.293836 48 H 7.737330 6.977526 6.755385 8.162063 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042025 0.000000 43 H 10.422132 7.509673 0.000000 44 H 5.473253 4.164447 9.284219 0.000000 45 H 11.576960 9.168725 2.217595 10.168291 0.000000 46 H 8.515172 8.369235 4.798170 8.110255 4.296964 47 H 13.152767 11.223702 4.673012 11.555617 2.455545 48 H 10.572270 10.600297 6.336224 9.806970 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4830945491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3511. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1528 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3511. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1628 1464. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000614 -0.000004490 -0.000002134 2 9 -0.000000384 -0.000003200 -0.000002505 3 9 0.000000433 0.000002267 -0.000003301 4 8 0.000000299 0.000002089 0.000000685 5 7 -0.000000373 -0.000001705 0.000003062 6 7 -0.000000057 -0.000000353 -0.000001133 7 7 -0.000000022 0.000000319 0.000004511 8 7 -0.000000370 -0.000001743 0.000005065 9 7 0.000000426 0.000003362 0.000003518 10 6 0.000000008 0.000000075 -0.000000447 11 6 -0.000000003 -0.000000497 -0.000002593 12 6 -0.000000347 -0.000002004 0.000001246 13 6 0.000000113 0.000000689 -0.000001182 14 6 0.000000342 0.000001602 -0.000004169 15 6 -0.000000162 -0.000001470 -0.000001981 16 6 -0.000000097 -0.000000965 -0.000002251 17 6 0.000000438 0.000002905 -0.000001010 18 6 -0.000000240 -0.000001681 -0.000000672 19 6 -0.000000006 -0.000000495 -0.000002955 20 6 0.000000556 0.000003470 -0.000001661 21 6 -0.000000461 -0.000002683 0.000003533 22 6 -0.000000563 -0.000004036 -0.000001044 23 6 0.000000315 0.000001742 -0.000002615 24 6 -0.000000103 -0.000000648 0.000000209 25 6 -0.000000138 0.000000158 0.000005636 26 6 -0.000000285 -0.000001992 0.000000780 27 6 0.000000273 0.000001759 0.000000562 28 6 -0.000000169 -0.000000965 0.000001536 29 6 0.000000424 0.000002793 0.000001453 30 6 0.000000195 0.000001443 0.000001947 31 6 0.000000171 0.000002443 0.000002819 32 1 -0.000000190 -0.000001841 -0.000003597 33 1 -0.000000379 -0.000002089 0.000002085 34 1 -0.000000538 -0.000003615 0.000000390 35 1 0.000000524 0.000002959 -0.000003232 36 1 0.000000479 0.000002318 -0.000004699 37 1 0.000000324 0.000001157 -0.000005749 38 1 0.000000275 0.000002109 0.000002231 39 1 0.000000625 0.000004209 -0.000000224 40 1 -0.000000175 -0.000001836 -0.000003683 41 1 0.000000813 0.000005216 -0.000001468 42 1 -0.000000695 -0.000004263 0.000002486 43 1 -0.000000783 -0.000005459 -0.000000834 44 1 0.000000029 0.000001403 0.000006990 45 1 -0.000000591 -0.000003864 0.000000526 46 1 0.000000408 0.000002794 0.000000173 47 1 -0.000000374 -0.000002038 0.000002010 48 1 0.000000644 0.000004650 0.000001685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006990 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000020 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 38 Trust test= 0.00D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00221 0.00287 0.00473 0.00527 Eigenvalues --- 0.00569 0.00989 0.01327 0.01461 0.01508 Eigenvalues --- 0.01552 0.01803 0.01890 0.02031 0.02042 Eigenvalues --- 0.02115 0.02123 0.02133 0.02154 0.02171 Eigenvalues --- 0.02174 0.02193 0.02208 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02267 0.02275 0.02355 Eigenvalues --- 0.02396 0.02463 0.02863 0.03765 0.03928 Eigenvalues --- 0.04543 0.04854 0.05056 0.05445 0.05636 Eigenvalues --- 0.05672 0.05881 0.06049 0.06239 0.06993 Eigenvalues --- 0.07754 0.08113 0.08294 0.09293 0.12361 Eigenvalues --- 0.14652 0.15710 0.15932 0.15988 0.15999 Eigenvalues --- 0.16001 0.16004 0.16005 0.16011 0.16031 Eigenvalues --- 0.16047 0.16067 0.16105 0.16295 0.17336 Eigenvalues --- 0.17585 0.19379 0.19572 0.21522 0.22032 Eigenvalues --- 0.22566 0.22998 0.23377 0.23450 0.23851 Eigenvalues --- 0.24162 0.24282 0.24763 0.24942 0.24993 Eigenvalues --- 0.25035 0.25229 0.25668 0.26033 0.27153 Eigenvalues --- 0.27913 0.28323 0.29434 0.30354 0.30897 Eigenvalues --- 0.32324 0.33355 0.33775 0.34350 0.34383 Eigenvalues --- 0.34507 0.34586 0.34598 0.34846 0.35318 Eigenvalues --- 0.35375 0.35415 0.35472 0.35558 0.35652 Eigenvalues --- 0.35713 0.35827 0.35948 0.36080 0.36585 Eigenvalues --- 0.36783 0.41523 0.42033 0.42215 0.42369 Eigenvalues --- 0.43182 0.43809 0.45189 0.45233 0.45915 Eigenvalues --- 0.46710 0.47006 0.47116 0.47446 0.47678 Eigenvalues --- 0.48145 0.48320 0.49664 0.50033 0.50985 Eigenvalues --- 0.52247 0.53296 0.54600 0.55450 0.58936 Eigenvalues --- 0.62207 0.63380 1.22397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.84095272D-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= 1.07358644D-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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 -0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 -0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 -0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 -0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A22 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A25 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A26 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 -0.00000 0.00000 -0.00000 -0.00000 2.14108 A28 2.11251 0.00000 0.00000 0.00000 0.00000 2.11252 A29 2.02955 -0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A40 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0.00000 2.10452 A59 2.25044 0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A62 2.13043 -0.00000 0.00000 -0.00000 -0.00000 2.13043 A63 2.12186 0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A65 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A66 2.01609 -0.00000 0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 0.00000 0.00000 0.00000 0.00000 2.15176 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A71 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A72 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A73 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A74 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A75 2.09288 0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A77 2.08973 0.00000 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-0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.614423D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463333 2.590222 2 9 0 -3.559235 -1.032242 1.725580 3 9 0 -6.951386 -0.992167 -1.509283 4 8 0 -0.808943 0.390010 -1.203144 5 7 0 -2.248179 1.997367 0.860092 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025975 2.787793 -0.225280 8 7 0 -3.928460 3.412570 0.843223 9 7 0 8.788624 0.601333 -1.730256 10 6 0 -1.522583 -0.148613 -0.111016 11 6 0 -0.843423 -1.504852 0.246832 12 6 0 -1.420193 0.829669 1.081702 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975011 15 6 0 0.514968 -1.314130 0.856837 16 6 0 -3.938973 -0.816878 0.439992 17 6 0 -3.441785 -0.172457 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130733 20 6 0 -4.769499 -0.370992 -2.151255 21 6 0 -3.388886 2.375586 1.466478 22 6 0 2.413389 -1.098335 2.367220 23 6 0 -5.663615 -0.796056 -1.180320 24 6 0 3.994997 -0.576526 0.459340 25 6 0 -3.062770 3.616442 -0.179611 26 6 0 5.137467 -0.439737 1.264466 27 6 0 4.124790 -0.398465 -0.927107 28 6 0 6.368047 -0.137393 0.709301 29 6 0 5.351212 -0.096010 -1.494298 30 6 0 6.486147 0.037160 -0.679482 31 6 0 7.750336 0.347189 -1.256324 32 1 0 -1.484368 -1.973052 1.002712 33 1 0 -0.378954 1.148511 1.184840 34 1 0 -1.743000 0.371847 2.017644 35 1 0 -0.114834 -1.967038 -1.734306 36 1 0 -1.749477 -2.572389 -1.408167 37 1 0 -0.344341 -3.385411 -0.699417 38 1 0 -1.062431 1.327940 -1.271247 39 1 0 -2.720120 0.155202 -2.527648 40 1 0 -5.976210 -1.355165 0.885324 41 1 0 -5.111556 -0.201553 -3.165473 42 1 0 -3.769933 1.876585 2.347006 43 1 0 3.086804 -1.061550 3.211687 44 1 0 -3.185819 4.400340 -0.913683 45 1 0 5.065970 -0.571317 2.339737 46 1 0 3.243804 -0.501675 -1.551119 47 1 0 7.244011 -0.034488 1.340909 48 1 0 5.441028 0.039107 -2.567060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422812 0.000000 3 F 8.743196 4.687498 0.000000 4 O 4.502881 4.261963 6.303471 0.000000 5 N 4.898924 3.412692 6.055693 2.985287 0.000000 6 N 2.573682 5.379540 8.719004 3.124943 4.937532 7 N 5.808851 4.555153 6.340067 2.861249 1.360949 8 N 6.984106 4.546563 5.837300 4.801549 2.196913 9 N 9.350947 12.925981 15.822010 9.614354 11.422340 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128209 6.376049 2.386236 3.822953 12 C 3.503230 2.908057 6.373884 2.405711 1.448513 13 C 4.961955 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128358 6.376088 2.812892 5.003904 15 C 1.756516 4.175321 7.838918 2.983346 4.312888 16 C 5.204931 1.357689 3.592358 3.735446 3.309871 17 C 6.201118 3.618143 3.614738 2.754826 3.624875 18 C 2.543709 6.285946 9.968467 4.345194 5.724408 19 C 6.526273 2.340731 2.347198 4.869333 4.338715 20 C 7.363040 4.114832 2.357673 4.142951 4.586327 21 C 5.760772 3.421907 5.734834 4.210166 1.346093 22 C 1.710956 6.007354 10.135954 5.034490 5.795258 23 C 7.475525 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673165 11.129760 5.174543 6.764820 25 C 6.932886 5.048415 6.174839 4.066598 2.089484 26 C 4.689985 8.729049 12.415282 6.491331 7.787860 27 C 4.984894 8.153690 11.107344 5.003960 7.039093 28 C 6.064859 10.019207 13.529969 7.446126 8.878023 29 C 6.297766 9.520515 12.335204 6.186154 8.226550 30 C 6.765227 10.384490 13.502421 7.322368 9.083014 31 C 8.184376 11.777138 14.764773 8.559552 10.352421 32 H 2.793324 2.390132 6.095945 3.302432 4.045736 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436384 3.353546 2.058507 35 H 4.440150 4.970769 6.909375 2.513881 5.196015 36 H 4.847509 3.932892 5.437572 3.114875 5.126049 37 H 3.965921 4.664070 7.073651 3.837108 5.918696 38 H 5.100158 4.559108 6.333984 0.973964 2.529178 39 H 6.395385 4.494895 4.500793 2.337101 3.884982 40 H 6.946314 2.579163 2.610916 5.840204 5.013814 41 H 8.316084 5.198283 2.598656 4.765832 5.407342 42 H 5.630734 2.981919 5.763883 4.856020 2.131018 43 H 2.444739 6.810227 11.093135 6.064207 6.583997 44 H 7.886948 6.051289 6.604043 4.670768 3.130452 45 H 4.407689 8.659319 12.625725 6.927537 7.892038 46 H 4.925533 7.569649 10.207068 4.164246 6.497771 47 H 6.759200 10.856040 14.510343 8.455914 9.719120 48 H 7.127218 10.028922 12.480158 6.406679 8.643151 6 7 8 9 10 6 N 0.000000 7 N 5.278615 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619680 11.135579 13.275921 0.000000 10 C 3.257053 2.981433 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652323 2.430931 3.608275 10.591468 1.545994 13 C 4.679385 3.327900 4.134499 11.881995 1.529524 14 C 2.976088 5.405381 6.876974 10.040333 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547014 4.134707 4.248639 12.988958 2.566929 17 C 5.484116 3.634067 4.472933 12.254994 2.548076 18 C 1.377707 6.113934 7.898169 6.863909 4.426150 19 C 6.871680 5.021774 4.692795 14.276932 3.859007 20 C 6.819275 4.605891 4.897917 13.599462 3.841158 21 C 6.169117 2.211219 1.324735 12.714513 3.513283 22 C 2.318429 6.444455 7.930314 7.766711 4.747157 23 C 7.395597 5.195046 4.981769 14.530050 4.325591 24 C 2.451993 6.931050 8.879270 5.400050 5.563462 25 C 6.589831 1.328039 1.355423 12.326838 4.068479 26 C 3.742156 7.996949 9.859450 4.835612 6.806833 27 C 2.835486 6.962522 9.083661 4.836941 5.711502 28 C 4.878230 8.938108 10.892118 3.515160 7.933164 29 C 4.220057 8.021821 10.192470 3.515362 7.011797 30 C 5.078022 8.957036 11.053328 2.593033 8.031029 31 C 6.468525 10.128961 12.255568 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100753 2.718155 4.223939 9.635438 2.160940 34 H 4.053848 3.308714 3.924474 11.180990 2.202421 35 H 2.748632 5.342100 7.080083 9.266505 2.814870 36 H 4.022579 5.496110 6.755476 11.010351 2.758400 37 H 3.185462 6.415695 7.838251 10.018374 3.494471 38 H 3.844708 2.038047 4.126838 9.888475 1.933413 39 H 5.241820 3.565568 4.840796 11.544959 2.714131 40 H 7.613262 5.831116 5.189061 15.121822 4.720515 41 H 7.551188 5.205933 5.525508 13.997124 4.713092 42 H 6.470543 3.238572 2.155399 13.265282 3.897933 43 H 3.361379 7.264344 8.651086 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589143 4.909543 45 H 4.100725 8.255823 9.950411 5.638980 7.042294 46 H 2.457602 6.352087 8.514432 5.656302 4.991692 47 H 5.844515 9.815847 11.702735 3.496020 8.886747 48 H 4.851997 8.294295 10.526043 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500956 17 C 3.558521 3.649700 1.396586 3.588757 4.893769 18 C 3.667446 4.456022 5.894903 4.266187 2.218537 19 C 4.456364 4.380814 2.452156 4.849725 5.839962 20 C 4.738199 4.807437 2.440928 4.651970 6.153350 21 C 4.798408 2.532521 3.406629 5.984236 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076057 2.796134 5.168728 6.526354 24 C 4.931253 5.629299 7.047412 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503670 6.179399 26 C 6.159634 6.681893 8.310134 6.608632 4.722099 27 C 5.223539 6.024156 7.124955 5.282937 4.129372 28 C 7.354531 7.856881 9.433623 7.668510 5.972019 29 C 6.587099 7.303737 8.403614 6.555108 5.513702 30 C 7.547082 8.138799 9.484079 7.653672 6.311991 31 C 8.918645 9.476168 10.789513 8.949959 7.718548 32 H 1.096073 2.804569 2.641997 2.152147 2.110166 33 H 2.852354 1.093836 3.456277 4.182663 2.640318 34 H 2.732584 1.090777 2.895445 4.204901 3.047689 35 H 2.160871 4.177970 3.507361 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738383 3.895141 2.130899 3.585317 4.907084 40 H 5.174513 5.056616 3.427929 5.639416 6.491371 41 H 5.617772 5.720845 3.426245 5.351357 7.005325 42 H 4.940578 2.866759 3.709312 6.205280 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233167 7.034610 45 H 6.338191 6.753942 8.535219 6.950274 4.843799 46 H 4.576507 5.518794 6.321877 4.472743 3.728925 47 H 8.292500 8.711049 10.397974 8.663970 6.866719 48 H 7.056636 7.811197 8.691443 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652943 6.785303 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125043 2.427062 0.000000 21 C 3.398249 4.132817 6.915235 4.112021 4.747397 22 C 6.644240 7.238613 1.376670 8.005040 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937633 7.779130 1.463986 9.284298 9.147341 25 C 4.561355 4.133156 7.410137 5.151625 4.764445 26 C 9.121609 9.109676 2.503675 10.488016 10.479497 27 C 8.189523 7.618627 2.481668 9.477545 8.978177 28 C 10.332903 10.122518 3.772718 11.688856 11.501404 29 C 9.516757 8.798198 3.758763 10.787560 10.145738 30 C 10.519777 9.991711 4.270894 11.834503 11.358797 31 C 11.868971 11.216737 5.694624 13.168424 12.572309 32 H 2.771006 3.854334 4.307780 4.000756 4.827648 33 H 4.134161 4.467380 3.689338 5.458064 5.719730 34 H 2.953701 4.202041 4.712418 4.239624 5.204924 35 H 4.546919 3.780462 4.080559 5.564570 4.938331 36 H 3.360268 2.960923 5.333394 4.143558 3.810362 37 H 4.562563 4.593471 4.286898 5.526246 5.547664 38 H 3.975308 2.859804 4.931767 5.023496 4.171707 39 H 3.352227 1.084794 6.559275 3.870277 2.149070 40 H 2.153697 3.868231 8.676517 1.082756 3.412560 41 H 3.840957 2.165474 8.884218 3.401755 1.083674 42 H 3.304545 4.625573 7.149601 3.949612 5.126898 43 H 7.556698 8.270395 2.221127 8.909113 9.537270 44 H 5.442338 4.662468 8.145648 5.907557 5.177378 45 H 9.206429 9.464175 2.733837 10.581692 10.814139 46 H 7.460305 6.697843 2.672942 8.696706 8.036807 47 H 11.246462 11.135027 4.648315 12.614022 12.515305 48 H 9.887339 8.919511 4.628504 11.099326 10.227215 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715850 8.826914 0.000000 24 C 8.015674 2.532543 9.799259 0.000000 25 C 2.087027 7.661839 5.218807 8.234156 0.000000 26 C 8.981400 3.011713 11.080041 1.404342 9.261848 27 C 8.359422 3.777738 9.799748 1.403848 8.266755 28 C 10.103768 4.394477 12.196942 2.426249 10.189296 29 C 9.553235 4.954471 11.041515 2.426297 9.290091 30 C 10.372544 5.211439 12.188593 2.807018 10.209944 31 C 11.645185 6.610796 13.462796 4.230760 11.347713 32 H 4.770002 4.221318 4.859738 5.680580 5.927198 33 H 3.262626 3.774058 6.107615 4.757473 3.892978 34 H 2.650980 4.422579 5.192513 6.020991 4.134867 35 H 6.310532 4.895821 5.697988 4.861720 6.502511 36 H 5.952621 5.809977 4.304387 6.361607 6.444821 37 H 6.866545 4.715936 5.935545 5.297397 7.529010 38 H 3.742338 5.586285 5.068582 5.674461 3.229593 39 H 4.618484 7.203055 3.374069 7.385820 4.196531 40 H 4.577170 8.523342 2.162685 10.010631 5.859957 41 H 5.573527 9.382947 2.144536 9.808628 5.262127 42 H 1.081447 6.861780 4.813634 8.359138 3.148170 43 H 7.536194 1.080725 9.794388 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844123 1.080972 45 H 8.996189 2.704569 11.294481 2.164001 9.484770 46 H 7.834354 4.049564 8.919992 2.147520 7.655899 47 H 10.903336 5.051731 13.173587 3.409847 11.039520 48 H 9.984786 5.899787 11.222015 3.410148 9.529524 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741060 5.209334 6.884890 6.446814 7.200028 34 H 6.968986 6.610287 8.231657 7.929721 8.666335 35 H 6.237944 4.591993 7.165651 5.782387 6.978711 36 H 7.689029 6.282068 8.735392 7.520615 8.669846 37 H 6.525646 5.380225 7.588825 6.625053 7.640023 38 H 6.927717 5.477788 7.828268 6.573599 7.680972 39 H 8.745042 7.051317 9.651852 8.141089 9.390687 40 H 11.157759 10.306813 12.405428 11.642962 12.637149 41 H 11.167970 9.505742 12.116075 10.595918 11.863551 42 H 9.267093 8.844338 10.465029 10.091681 10.850359 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871564 8.744925 10.700536 9.666187 10.613158 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525653 3.316514 0.000000 34 H 10.042057 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277594 4.711521 0.000000 36 H 9.939489 2.498364 4.737838 4.517161 1.773380 37 H 8.931196 2.488305 4.909996 4.843103 1.770721 38 H 8.867184 4.030567 2.555719 3.492005 3.459659 39 H 10.549103 4.303485 4.500032 4.654179 3.452652 40 H 13.996526 4.535660 6.139005 4.710073 6.449231 41 H 13.014386 5.802453 6.568517 6.208112 5.489299 42 H 12.167154 4.674467 3.657795 2.545815 6.692555 43 H 6.610311 5.158102 4.583007 5.177583 5.960976 44 H 11.668116 6.869326 4.780867 5.186826 7.116732 45 H 4.580516 6.830771 5.825701 6.881524 6.736957 46 H 4.595249 5.571590 4.830420 6.194136 3.668963 47 H 2.673512 8.947458 7.715791 9.021610 8.206356 48 H 2.673172 8.046935 7.012825 8.528803 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104052 4.639256 2.387843 0.000000 40 H 4.960545 6.192839 5.999590 4.952950 0.000000 41 H 4.473540 6.240570 4.724707 2.500612 4.299698 42 H 6.162543 6.978823 4.552289 5.275179 4.177126 43 H 6.856770 5.698230 6.559155 8.254745 9.361431 44 H 7.136284 8.290828 3.751836 4.565409 6.644438 45 H 8.031276 6.813740 7.362315 9.210997 11.165101 46 H 5.407508 4.681465 4.687161 6.078938 9.574621 47 H 9.740697 8.542523 8.813430 10.690445 13.293833 48 H 7.737332 6.977529 6.755383 8.162069 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422133 7.509670 0.000000 44 H 5.473248 4.164447 9.284218 0.000000 45 H 11.576964 9.168722 2.217595 10.168291 0.000000 46 H 8.515177 8.369230 4.798170 8.110248 4.296964 47 H 13.152772 11.223698 4.673012 11.555615 2.455545 48 H 10.572277 10.600291 6.336224 9.806962 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935859 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831898074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2272 2048. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000625 -0.000004485 -0.000002129 2 9 -0.000000455 -0.000003162 -0.000002549 3 9 0.000000328 0.000002250 -0.000003328 4 8 0.000000263 0.000001952 0.000000655 5 7 -0.000000236 -0.000001528 0.000003058 6 7 0.000000029 -0.000000266 -0.000001167 7 7 -0.000000152 0.000000262 0.000004464 8 7 -0.000000400 -0.000001613 0.000005130 9 7 0.000000470 0.000003364 0.000003471 10 6 -0.000000001 0.000000082 -0.000000446 11 6 -0.000000015 -0.000000501 -0.000002639 12 6 -0.000000286 -0.000001986 0.000001308 13 6 0.000000079 0.000000649 -0.000001348 14 6 0.000000345 0.000001630 -0.000004173 15 6 -0.000000191 -0.000001524 -0.000001922 16 6 0.000000048 -0.000000966 -0.000002166 17 6 0.000000502 0.000002891 -0.000000890 18 6 -0.000000235 -0.000001727 -0.000000631 19 6 0.000000015 -0.000000522 -0.000002827 20 6 0.000000642 0.000003502 -0.000001707 21 6 -0.000000597 -0.000002737 0.000003398 22 6 -0.000000542 -0.000004010 -0.000001130 23 6 0.000000355 0.000001780 -0.000002710 24 6 -0.000000066 -0.000000667 0.000000413 25 6 -0.000000054 0.000000054 0.000005732 26 6 -0.000000231 -0.000001973 0.000000706 27 6 0.000000211 0.000001752 0.000000527 28 6 -0.000000267 -0.000000983 0.000001472 29 6 0.000000603 0.000002832 0.000001450 30 6 0.000000310 0.000001453 0.000001939 31 6 -0.000000024 0.000002414 0.000002966 32 1 -0.000000169 -0.000001836 -0.000003597 33 1 -0.000000359 -0.000002112 0.000002105 34 1 -0.000000557 -0.000003600 0.000000409 35 1 0.000000524 0.000002961 -0.000003232 36 1 0.000000466 0.000002327 -0.000004699 37 1 0.000000320 0.000001158 -0.000005744 38 1 0.000000245 0.000002116 0.000002228 39 1 0.000000619 0.000004216 -0.000000220 40 1 -0.000000204 -0.000001846 -0.000003669 41 1 0.000000805 0.000005210 -0.000001453 42 1 -0.000000705 -0.000004284 0.000002488 43 1 -0.000000812 -0.000005460 -0.000000856 44 1 0.000000025 0.000001403 0.000007011 45 1 -0.000000600 -0.000003858 0.000000486 46 1 0.000000370 0.000002787 0.000000144 47 1 -0.000000405 -0.000002041 0.000001994 48 1 0.000000614 0.000004642 0.000001680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007011 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000035 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 39 Trust test= 0.00D+00 RLast= 9.58D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00287 0.00473 0.00528 Eigenvalues --- 0.00570 0.00989 0.01327 0.01461 0.01509 Eigenvalues --- 0.01549 0.01803 0.01890 0.02031 0.02042 Eigenvalues --- 0.02115 0.02123 0.02133 0.02154 0.02171 Eigenvalues --- 0.02174 0.02194 0.02208 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02267 0.02276 0.02358 Eigenvalues --- 0.02395 0.02463 0.02860 0.03780 0.03935 Eigenvalues --- 0.04552 0.04855 0.05058 0.05446 0.05636 Eigenvalues --- 0.05672 0.05885 0.06055 0.06243 0.06996 Eigenvalues --- 0.07748 0.08126 0.08297 0.09293 0.12360 Eigenvalues --- 0.14640 0.15714 0.15926 0.15988 0.15999 Eigenvalues --- 0.16001 0.16004 0.16005 0.16011 0.16032 Eigenvalues --- 0.16049 0.16068 0.16105 0.16295 0.17340 Eigenvalues --- 0.17584 0.19382 0.19574 0.21546 0.22028 Eigenvalues --- 0.22566 0.23017 0.23378 0.23450 0.23858 Eigenvalues --- 0.24163 0.24279 0.24771 0.24940 0.24993 Eigenvalues --- 0.25037 0.25227 0.25671 0.26032 0.27167 Eigenvalues --- 0.27895 0.28295 0.29419 0.30341 0.30904 Eigenvalues --- 0.32323 0.33337 0.33779 0.34345 0.34381 Eigenvalues --- 0.34507 0.34579 0.34596 0.34843 0.35317 Eigenvalues --- 0.35376 0.35410 0.35470 0.35558 0.35650 Eigenvalues --- 0.35713 0.35822 0.35944 0.36073 0.36610 Eigenvalues --- 0.36792 0.41527 0.42051 0.42231 0.42366 Eigenvalues --- 0.43186 0.43824 0.45196 0.45265 0.45868 Eigenvalues --- 0.46715 0.47025 0.47126 0.47444 0.47676 Eigenvalues --- 0.48137 0.48297 0.49673 0.50004 0.50951 Eigenvalues --- 0.52254 0.53297 0.54611 0.55458 0.58933 Eigenvalues --- 0.62209 0.63352 1.22384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-8.78797676D-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= 1.07336368D-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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 -0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63916 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 -0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 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0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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=-6.949546D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590222 2 9 0 -3.559237 -1.032239 1.725580 3 9 0 -6.951384 -0.992168 -1.509289 4 8 0 -0.808943 0.390011 -1.203142 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787795 -0.225277 8 7 0 -3.928463 3.412569 0.843227 9 7 0 8.788625 0.601329 -1.730258 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504851 0.246832 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413163 -0.975011 15 6 0 0.514968 -1.314129 0.856837 16 6 0 -3.938973 -0.816877 0.439991 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686995 -0.897976 1.032972 19 6 0 -5.272551 -1.026810 0.130730 20 6 0 -4.769496 -0.370994 -2.151258 21 6 0 -3.388889 2.375584 1.466480 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796057 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179606 26 6 0 5.137467 -0.439735 1.264466 27 6 0 4.124791 -0.398468 -0.927108 28 6 0 6.368048 -0.137392 0.709300 29 6 0 5.351213 -0.096014 -1.494299 30 6 0 6.486147 0.037158 -0.679483 31 6 0 7.750337 0.347186 -1.256326 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378955 1.148512 1.184842 34 1 0 -1.743001 0.371846 2.017646 35 1 0 -0.114834 -1.967036 -1.734305 36 1 0 -1.749477 -2.572388 -1.408166 37 1 0 -0.344341 -3.385410 -0.699416 38 1 0 -1.062432 1.327941 -1.271246 39 1 0 -2.720117 0.155200 -2.527648 40 1 0 -5.976212 -1.355163 0.885321 41 1 0 -5.111551 -0.201556 -3.165476 42 1 0 -3.769936 1.876582 2.347008 43 1 0 3.086805 -1.061548 3.211687 44 1 0 -3.185822 4.400342 -0.913677 45 1 0 5.065970 -0.571311 2.339736 46 1 0 3.243805 -0.501681 -1.551120 47 1 0 7.244011 -0.034485 1.340908 48 1 0 5.441029 0.039099 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412689 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937534 7 N 5.808851 4.555149 6.340066 2.861251 1.360949 8 N 6.984105 4.546558 5.837302 4.801551 2.196913 9 N 9.350946 12.925984 15.822008 9.614354 11.422343 10 C 3.771018 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405712 1.448513 13 C 4.961956 2.372198 4.139641 2.421379 2.835913 14 C 3.988681 4.128360 6.376086 2.812892 5.003904 15 C 1.756516 4.175324 7.838918 2.983346 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309869 17 C 6.201117 3.618143 3.614738 2.754825 3.624877 18 C 2.543709 6.285949 9.968466 4.345193 5.724410 19 C 6.526275 2.340731 2.347198 4.869332 4.338714 20 C 7.363040 4.114832 2.357673 4.142950 4.586328 21 C 5.760771 3.421901 5.734835 4.210167 1.346093 22 C 1.710956 6.007357 10.135955 5.034489 5.795259 23 C 7.475526 3.595616 1.343515 4.997509 4.861245 24 C 3.976589 7.673168 11.129759 5.174543 6.764822 25 C 6.932885 5.048411 6.174839 4.066600 2.089484 26 C 4.689985 8.729052 12.415282 6.491330 7.787861 27 C 4.984894 8.153693 11.107343 5.003961 7.039098 28 C 6.064859 10.019210 13.529968 7.446125 8.878025 29 C 6.297766 9.520518 12.335202 6.186155 8.226555 30 C 6.765227 10.384493 13.502420 7.322368 9.083018 31 C 8.184375 11.777140 14.764771 8.559552 10.352424 32 H 2.793324 2.390136 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436386 3.353546 2.058507 35 H 4.440150 4.970771 6.909372 2.513880 5.196015 36 H 4.847509 3.932893 5.437569 3.114875 5.126048 37 H 3.965921 4.664073 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333982 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337100 3.884985 40 H 6.946317 2.579163 2.610916 5.840204 5.013812 41 H 8.316083 5.198283 2.598656 4.765831 5.407344 42 H 5.630734 2.981913 5.763884 4.856020 2.131018 43 H 2.444739 6.810231 11.093136 6.064206 6.583997 44 H 7.886948 6.051285 6.604043 4.670770 3.130451 45 H 4.407689 8.659322 12.625725 6.927534 7.892038 46 H 4.925533 7.569652 10.207067 4.164249 6.497777 47 H 6.759200 10.856042 14.510342 8.455912 9.719121 48 H 7.127218 10.028925 12.480156 6.406681 8.643157 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135583 13.275926 0.000000 10 C 3.257053 2.981434 4.402369 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591470 1.545994 13 C 4.679385 3.327900 4.134500 11.881994 1.529523 14 C 2.976087 5.405382 6.876975 10.040332 2.541309 15 C 1.300759 4.945013 6.487368 8.877805 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484114 3.634069 4.472937 12.254991 2.548076 18 C 1.377707 6.113936 7.898171 6.863908 4.426150 19 C 6.871680 5.021772 4.692794 14.276932 3.859007 20 C 6.819274 4.605892 4.897921 13.599459 3.841157 21 C 6.169118 2.211219 1.324735 12.714517 3.513283 22 C 2.318429 6.444456 7.930315 7.766711 4.747157 23 C 7.395596 5.195045 4.981770 14.530048 4.325591 24 C 2.451993 6.931053 8.879273 5.400050 5.563462 25 C 6.589833 1.328039 1.355423 12.326843 4.068480 26 C 3.742156 7.996950 9.859451 4.835611 6.806832 27 C 2.835486 6.962527 9.083666 4.836940 5.711503 28 C 4.878230 8.938110 10.892121 3.515160 7.933164 29 C 4.220057 8.021827 10.192477 3.515361 7.011798 30 C 5.078022 8.957041 11.053333 2.593033 8.031029 31 C 6.468524 10.128966 12.255573 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635442 2.160940 34 H 4.053849 3.308714 3.924474 11.180992 2.202421 35 H 2.748632 5.342102 7.080084 9.266504 2.814870 36 H 4.022579 5.496111 6.755476 11.010350 2.758400 37 H 3.185462 6.415696 7.838252 10.018372 3.494471 38 H 3.844709 2.038049 4.126840 9.888476 1.933413 39 H 5.241816 3.565571 4.840801 11.544955 2.714131 40 H 7.613264 5.831113 5.189057 15.121822 4.720515 41 H 7.551185 5.205934 5.525513 13.997120 4.713091 42 H 6.470544 3.238572 2.155399 13.265286 3.897933 43 H 3.361379 7.264345 8.651087 7.726496 5.755020 44 H 7.319445 2.102247 2.148005 12.589149 4.909544 45 H 4.100724 8.255823 9.950411 5.638980 7.042293 46 H 2.457602 6.352095 8.514439 5.656301 4.991695 47 H 5.844515 9.815848 11.702736 3.496020 8.886747 48 H 4.851997 8.294303 10.526051 3.496103 7.386427 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558519 3.649701 1.396586 3.588754 4.893767 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839963 20 C 4.738198 4.807438 2.440928 4.651967 6.153349 21 C 4.798408 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047412 5.294137 3.579479 25 C 5.597769 3.472041 4.016706 6.503671 6.179400 26 C 6.159634 6.681894 8.310133 6.608633 4.722099 27 C 5.223539 6.024160 7.124955 5.282936 4.129372 28 C 7.354531 7.856882 9.433623 7.668510 5.972019 29 C 6.587099 7.303741 8.403614 6.555107 5.513702 30 C 7.547082 8.138801 9.484079 7.653672 6.311991 31 C 8.918645 9.476170 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641997 2.152147 2.110166 33 H 2.852355 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738381 3.895142 2.130899 3.585314 4.907081 40 H 5.174514 5.056616 3.427929 5.639416 6.491372 41 H 5.617771 5.720846 3.426245 5.351353 7.005323 42 H 4.940577 2.866759 3.709313 6.205279 5.546318 43 H 4.943032 5.331657 7.141329 5.843194 3.496206 44 H 6.457935 4.455187 4.811633 7.233168 7.034611 45 H 6.338191 6.753941 8.535218 6.950275 4.843799 46 H 4.576507 5.518799 6.321877 4.472742 3.728925 47 H 8.292500 8.711050 10.397973 8.663970 6.866718 48 H 7.056636 7.811202 8.691444 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132819 6.915237 4.112019 4.747399 22 C 6.644241 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639545 1.387458 1.386664 24 C 7.937635 7.779129 1.463986 9.284299 9.147339 25 C 4.561354 4.133159 7.410139 5.151623 4.764448 26 C 9.121610 9.109674 2.503675 10.488017 10.479495 27 C 8.189525 7.618626 2.481668 9.477546 8.978175 28 C 10.332904 10.122515 3.772717 11.688856 11.501401 29 C 9.516758 8.798197 3.758763 10.787561 10.145736 30 C 10.519778 9.991708 4.270894 11.834503 11.358795 31 C 11.868972 11.216734 5.694624 13.168424 12.572306 32 H 2.771008 3.854334 4.307780 4.000758 4.827648 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953702 4.202042 4.712420 4.239625 5.204925 35 H 4.546919 3.780459 4.080559 5.564569 4.938327 36 H 3.360267 2.960920 5.333394 4.143557 3.810359 37 H 4.562564 4.593469 4.286898 5.526246 5.547661 38 H 3.975307 2.859802 4.931768 5.023494 4.171705 39 H 3.352227 1.084794 6.559272 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304543 4.625575 7.149603 3.949611 5.126901 43 H 7.556700 8.270394 2.221127 8.909115 9.537269 44 H 5.442336 4.662472 8.145650 5.907555 5.177381 45 H 9.206429 9.464173 2.733837 10.581693 10.814137 46 H 7.460307 6.697842 2.672942 8.696707 8.036805 47 H 11.246462 11.135024 4.648315 12.614023 12.515302 48 H 9.887340 8.919510 4.628504 11.099326 10.227213 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715851 8.826914 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218808 8.234159 0.000000 26 C 8.981402 3.011713 11.080040 1.404342 9.261850 27 C 8.359427 3.777738 9.799747 1.403848 8.266761 28 C 10.103771 4.394477 12.196941 2.426249 10.189298 29 C 9.553240 4.954471 11.041514 2.426297 9.290098 30 C 10.372548 5.211439 12.188592 2.807018 10.209948 31 C 11.645189 6.610795 13.462794 4.230759 11.347718 32 H 4.770001 4.221318 4.859739 5.680579 5.927198 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422580 5.192515 6.020993 4.134866 35 H 6.310532 4.895821 5.697985 4.861720 6.502512 36 H 5.952620 5.809977 4.304384 6.361606 6.444822 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742340 5.586285 5.068580 5.674462 3.229595 39 H 4.618487 7.203052 3.374069 7.385817 4.196536 40 H 4.577167 8.523344 2.162685 10.010632 5.859954 41 H 5.573530 9.382946 2.144536 9.808625 5.262131 42 H 1.081447 6.861781 4.813635 8.359140 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438114 44 H 3.131458 8.505932 5.763082 8.844126 1.080972 45 H 8.996189 2.704569 11.294481 2.164001 9.484769 46 H 7.834360 4.049564 8.919991 2.147520 7.655907 47 H 10.903337 5.051731 13.173585 3.409847 11.039521 48 H 9.984792 5.899787 11.222014 3.410148 9.529532 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788941 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714932 3.716042 2.451372 2.451296 1.423741 32 H 6.802078 6.137278 8.069458 7.515550 8.390461 33 H 5.741061 5.209338 6.884891 6.446819 7.200031 34 H 6.968987 6.610291 8.231658 7.929724 8.666337 35 H 6.237944 4.591992 7.165651 5.782387 6.978711 36 H 7.689029 6.282067 8.735392 7.520615 8.669845 37 H 6.525646 5.380223 7.588825 6.625051 7.640022 38 H 6.927717 5.477791 7.828268 6.573602 7.680973 39 H 8.745038 7.051314 9.651848 8.141086 9.390684 40 H 11.157760 10.306814 12.405430 11.642964 12.637150 41 H 11.167967 9.505739 12.116072 10.595915 11.863547 42 H 9.267095 8.844342 10.465031 10.091686 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871565 8.744931 10.700538 9.666194 10.613163 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159043 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525656 3.316514 0.000000 34 H 10.042059 2.568175 1.776905 0.000000 35 H 8.212490 3.060543 4.277595 4.711522 0.000000 36 H 9.939488 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867186 4.030567 2.555720 3.492005 3.459659 39 H 10.549100 4.303484 4.500032 4.654180 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449231 41 H 13.014382 5.802453 6.568517 6.208114 5.489294 42 H 12.167158 4.674465 3.657795 2.545815 6.692554 43 H 6.610310 5.158102 4.583007 5.177584 5.960976 44 H 11.668121 6.869326 4.780867 5.186826 7.116734 45 H 4.580516 6.830771 5.825700 6.881524 6.736958 46 H 4.595248 5.571590 4.830426 6.194140 3.668962 47 H 2.673511 8.947458 7.715792 9.021610 8.206356 48 H 2.673172 8.046935 7.012831 8.528807 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962744 4.801907 0.000000 39 H 3.104048 4.639252 2.387841 0.000000 40 H 4.960545 6.192839 5.999589 4.952950 0.000000 41 H 4.473536 6.240566 4.724705 2.500611 4.299698 42 H 6.162541 6.978821 4.552290 5.275182 4.177123 43 H 6.856770 5.698230 6.559155 8.254743 9.361434 44 H 7.136285 8.290829 3.751839 4.565415 6.644435 45 H 8.031277 6.813741 7.362314 9.210993 11.165103 46 H 5.407507 4.681462 4.687165 6.078936 9.574622 47 H 9.740697 8.542523 8.813429 10.690441 13.293834 48 H 7.737331 6.977526 6.755387 8.162067 12.009009 41 42 43 44 45 41 H 0.000000 42 H 6.042025 0.000000 43 H 10.422132 7.509671 0.000000 44 H 5.473253 4.164447 9.284219 0.000000 45 H 11.576961 9.168722 2.217595 10.168289 0.000000 46 H 8.515174 8.369235 4.798170 8.110257 4.296964 47 H 13.152768 11.223699 4.673011 11.555615 2.455545 48 H 10.572273 10.600297 6.336224 9.806971 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831353801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2632 185. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3035 1892. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 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 -0.000000619 -0.000004495 -0.000002113 2 9 -0.000000395 -0.000003199 -0.000002507 3 9 0.000000443 0.000002268 -0.000003296 4 8 0.000000298 0.000002077 0.000000686 5 7 -0.000000334 -0.000001721 0.000003074 6 7 -0.000000029 -0.000000341 -0.000001134 7 7 -0.000000064 0.000000318 0.000004525 8 7 -0.000000353 -0.000001732 0.000005082 9 7 0.000000342 0.000003336 0.000003552 10 6 0.000000023 0.000000088 -0.000000447 11 6 -0.000000005 -0.000000500 -0.000002602 12 6 -0.000000343 -0.000002001 0.000001253 13 6 0.000000116 0.000000687 -0.000001202 14 6 0.000000348 0.000001605 -0.000004172 15 6 -0.000000154 -0.000001471 -0.000001982 16 6 -0.000000104 -0.000000971 -0.000002222 17 6 0.000000436 0.000002905 -0.000001009 18 6 -0.000000236 -0.000001683 -0.000000683 19 6 -0.000000014 -0.000000496 -0.000002960 20 6 0.000000543 0.000003465 -0.000001656 21 6 -0.000000493 -0.000002687 0.000003510 22 6 -0.000000558 -0.000004030 -0.000001084 23 6 0.000000330 0.000001747 -0.000002623 24 6 -0.000000118 -0.000000656 0.000000239 25 6 -0.000000132 0.000000169 0.000005608 26 6 -0.000000396 -0.000002011 0.000000773 27 6 0.000000191 0.000001737 0.000000614 28 6 -0.000000215 -0.000001005 0.000001811 29 6 0.000000188 0.000002761 0.000001313 30 6 0.000000056 0.000001405 0.000002008 31 6 0.000000708 0.000002586 0.000002582 32 1 -0.000000189 -0.000001844 -0.000003587 33 1 -0.000000372 -0.000002095 0.000002086 34 1 -0.000000541 -0.000003615 0.000000397 35 1 0.000000526 0.000002961 -0.000003230 36 1 0.000000473 0.000002320 -0.000004700 37 1 0.000000322 0.000001159 -0.000005747 38 1 0.000000275 0.000002110 0.000002229 39 1 0.000000632 0.000004214 -0.000000229 40 1 -0.000000174 -0.000001835 -0.000003689 41 1 0.000000809 0.000005215 -0.000001466 42 1 -0.000000691 -0.000004267 0.000002480 43 1 -0.000000786 -0.000005459 -0.000000832 44 1 0.000000025 0.000001405 0.000006994 45 1 -0.000000581 -0.000003861 0.000000521 46 1 0.000000435 0.000002800 0.000000178 47 1 -0.000000297 -0.000002025 0.000002023 48 1 0.000000671 0.000004662 0.000001631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006994 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000036 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 40 Trust test= 0.00D+00 RLast= 8.64D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00221 0.00287 0.00474 0.00528 Eigenvalues --- 0.00567 0.00989 0.01327 0.01462 0.01508 Eigenvalues --- 0.01548 0.01804 0.01891 0.02031 0.02042 Eigenvalues --- 0.02115 0.02123 0.02133 0.02154 0.02171 Eigenvalues --- 0.02174 0.02193 0.02208 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02267 0.02276 0.02356 Eigenvalues --- 0.02395 0.02463 0.02865 0.03789 0.03933 Eigenvalues --- 0.04556 0.04857 0.05057 0.05447 0.05636 Eigenvalues --- 0.05673 0.05888 0.06064 0.06246 0.06997 Eigenvalues --- 0.07761 0.08124 0.08298 0.09293 0.12362 Eigenvalues --- 0.14647 0.15715 0.15923 0.15988 0.15999 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16032 Eigenvalues --- 0.16049 0.16069 0.16104 0.16298 0.17342 Eigenvalues --- 0.17588 0.19383 0.19567 0.21517 0.22028 Eigenvalues --- 0.22565 0.23002 0.23377 0.23448 0.23854 Eigenvalues --- 0.24166 0.24275 0.24764 0.24940 0.24994 Eigenvalues --- 0.25036 0.25223 0.25676 0.26033 0.27159 Eigenvalues --- 0.27884 0.28353 0.29439 0.30358 0.30874 Eigenvalues --- 0.32322 0.33325 0.33778 0.34352 0.34377 Eigenvalues --- 0.34508 0.34577 0.34596 0.34840 0.35319 Eigenvalues --- 0.35376 0.35425 0.35469 0.35557 0.35651 Eigenvalues --- 0.35714 0.35821 0.35947 0.36070 0.36604 Eigenvalues --- 0.36796 0.41524 0.42132 0.42268 0.42350 Eigenvalues --- 0.43225 0.43854 0.45196 0.45225 0.45877 Eigenvalues --- 0.46706 0.46996 0.47131 0.47443 0.47680 Eigenvalues --- 0.48128 0.48278 0.49701 0.49980 0.50981 Eigenvalues --- 0.52250 0.53302 0.54616 0.55436 0.58938 Eigenvalues --- 0.62222 0.63356 1.22443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-8.83767487D-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= 1.07392593D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000337 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 -0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 -0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 -0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 -0.00000 0.00000 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2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A41 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 0.00000 0.00000 0.00000 0.00000 2.00094 A46 2.08128 0.00000 0.00000 0.00000 0.00000 2.08128 A47 2.20096 -0.00000 0.00000 -0.00000 -0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 -0.00000 -0.00000 2.11310 A50 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A53 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A54 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A55 2.13616 0.00000 0.00000 0.00000 0.00000 2.13616 A56 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 -0.00000 0.00000 0.00000 0.00000 1.92816 A58 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A59 2.25044 0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A62 2.13043 0.00000 0.00000 -0.00000 -0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 -0.00000 0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 0.00000 0.00000 0.00000 0.00000 2.15176 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09723 A71 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A74 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A77 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A78 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A79 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A80 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A81 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14171 A85 3.14211 -0.00000 0.00000 -0.00000 -0.00000 3.14211 D1 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D2 -3.12823 0.00000 0.00000 0.00000 0.00000 -3.12823 D3 -0.00655 0.00000 0.00000 0.00000 0.00000 -0.00655 D4 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D5 -2.87460 0.00000 0.00000 0.00000 0.00000 -2.87460 D6 -0.79951 0.00000 0.00000 0.00000 0.00000 -0.79951 D7 1.32431 -0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.00385 -0.00000 0.00000 -0.00000 -0.00000 3.00384 D9 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D10 -1.03696 0.00000 0.00000 0.00000 0.00000 -1.03696 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0.00000 0.00000 -3.14098 D30 -0.94330 -0.00000 0.00000 0.00000 0.00000 -0.94330 D31 1.22473 -0.00000 0.00000 0.00000 0.00000 1.22473 D32 -3.01298 -0.00000 0.00000 0.00000 0.00000 -3.01298 D33 -3.00268 0.00000 0.00000 0.00000 0.00000 -3.00268 D34 -0.83464 0.00000 0.00000 0.00000 0.00000 -0.83464 D35 1.21083 0.00000 0.00000 0.00000 0.00000 1.21083 D36 1.15317 0.00000 0.00000 0.00000 0.00000 1.15317 D37 -2.96198 0.00000 0.00000 0.00000 0.00000 -2.96198 D38 -0.91650 0.00000 0.00000 0.00000 0.00000 -0.91650 D39 1.28329 -0.00000 0.00000 -0.00000 -0.00000 1.28329 D40 -0.80337 0.00000 0.00000 -0.00000 -0.00000 -0.80337 D41 -2.90443 0.00000 0.00000 -0.00000 -0.00000 -2.90443 D42 -2.96172 -0.00000 0.00000 -0.00000 -0.00000 -2.96172 D43 1.23481 0.00000 0.00000 -0.00000 -0.00000 1.23481 D44 -0.86625 0.00000 0.00000 -0.00000 -0.00000 -0.86625 D45 -0.84311 -0.00000 0.00000 -0.00000 -0.00000 -0.84311 D46 -2.92977 0.00000 0.00000 -0.00000 -0.00000 -2.92977 D47 1.25236 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00530 D85 0.00440 -0.00000 0.00000 -0.00000 -0.00000 0.00440 D86 3.13368 -0.00000 0.00000 0.00000 0.00000 3.13368 D87 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D88 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D89 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13724 D90 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D91 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D92 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D93 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D94 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D95 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D96 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D97 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D100 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D101 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D102 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D103 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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=-6.829761D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463334 2.590221 2 9 0 -3.559234 -1.032242 1.725580 3 9 0 -6.951387 -0.992167 -1.509282 4 8 0 -0.808944 0.390010 -1.203144 5 7 0 -2.248179 1.997367 0.860092 6 7 0 1.598801 -1.026099 0.197809 7 7 0 -2.025975 2.787793 -0.225281 8 7 0 -3.928460 3.412570 0.843223 9 7 0 8.788625 0.601334 -1.730255 10 6 0 -1.522583 -0.148614 -0.111016 11 6 0 -0.843423 -1.504852 0.246831 12 6 0 -1.420193 0.829669 1.081702 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975012 15 6 0 0.514968 -1.314130 0.856837 16 6 0 -3.938972 -0.816878 0.439992 17 6 0 -3.441785 -0.172457 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130733 20 6 0 -4.769499 -0.370993 -2.151255 21 6 0 -3.388886 2.375586 1.466478 22 6 0 2.413389 -1.098335 2.367220 23 6 0 -5.663615 -0.796056 -1.180320 24 6 0 3.994997 -0.576526 0.459341 25 6 0 -3.062770 3.616442 -0.179611 26 6 0 5.137467 -0.439738 1.264467 27 6 0 4.124790 -0.398464 -0.927107 28 6 0 6.368047 -0.137393 0.709301 29 6 0 5.351212 -0.096009 -1.494298 30 6 0 6.486147 0.037160 -0.679481 31 6 0 7.750336 0.347190 -1.256324 32 1 0 -1.484368 -1.973052 1.002712 33 1 0 -0.378953 1.148511 1.184839 34 1 0 -1.743000 0.371847 2.017644 35 1 0 -0.114834 -1.967038 -1.734306 36 1 0 -1.749477 -2.572389 -1.408167 37 1 0 -0.344342 -3.385411 -0.699417 38 1 0 -1.062431 1.327940 -1.271248 39 1 0 -2.720121 0.155201 -2.527648 40 1 0 -5.976210 -1.355165 0.885325 41 1 0 -5.111556 -0.201553 -3.165472 42 1 0 -3.769932 1.876585 2.347006 43 1 0 3.086803 -1.061550 3.211687 44 1 0 -3.185819 4.400341 -0.913683 45 1 0 5.065970 -0.571317 2.339737 46 1 0 3.243804 -0.501674 -1.551119 47 1 0 7.244011 -0.034489 1.340909 48 1 0 5.441028 0.039108 -2.567060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422811 0.000000 3 F 8.743196 4.687498 0.000000 4 O 4.502881 4.261963 6.303471 0.000000 5 N 4.898925 3.412692 6.055693 2.985287 0.000000 6 N 2.573682 5.379540 8.719004 3.124943 4.937532 7 N 5.808851 4.555153 6.340067 2.861249 1.360949 8 N 6.984106 4.546563 5.837301 4.801549 2.196913 9 N 9.350947 12.925981 15.822011 9.614355 11.422339 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128209 6.376049 2.386236 3.822953 12 C 3.503230 2.908057 6.373884 2.405711 1.448513 13 C 4.961955 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128359 6.376089 2.812892 5.003904 15 C 1.756516 4.175320 7.838918 2.983346 4.312888 16 C 5.204931 1.357689 3.592358 3.735446 3.309871 17 C 6.201118 3.618143 3.614738 2.754826 3.624875 18 C 2.543709 6.285946 9.968467 4.345194 5.724408 19 C 6.526273 2.340731 2.347198 4.869333 4.338715 20 C 7.363040 4.114832 2.357673 4.142951 4.586327 21 C 5.760772 3.421907 5.734834 4.210166 1.346093 22 C 1.710956 6.007354 10.135954 5.034491 5.795258 23 C 7.475525 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673165 11.129760 5.174543 6.764819 25 C 6.932886 5.048415 6.174840 4.066598 2.089484 26 C 4.689985 8.729049 12.415283 6.491331 7.787860 27 C 4.984894 8.153689 11.107344 5.003960 7.039092 28 C 6.064859 10.019206 13.529970 7.446127 8.878023 29 C 6.297766 9.520515 12.335204 6.186154 8.226549 30 C 6.765228 10.384490 13.502422 7.322368 9.083014 31 C 8.184376 11.777138 14.764773 8.559552 10.352420 32 H 2.793324 2.390132 6.095945 3.302432 4.045736 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436384 3.353546 2.058507 35 H 4.440150 4.970770 6.909375 2.513880 5.196015 36 H 4.847509 3.932893 5.437572 3.114875 5.126049 37 H 3.965921 4.664070 7.073651 3.837108 5.918696 38 H 5.100158 4.559108 6.333984 0.973964 2.529178 39 H 6.395385 4.494895 4.500793 2.337101 3.884982 40 H 6.946314 2.579163 2.610916 5.840204 5.013814 41 H 8.316084 5.198283 2.598656 4.765832 5.407342 42 H 5.630734 2.981919 5.763883 4.856020 2.131018 43 H 2.444739 6.810227 11.093134 6.064207 6.583997 44 H 7.886949 6.051289 6.604043 4.670768 3.130451 45 H 4.407689 8.659318 12.625725 6.927537 7.892038 46 H 4.925533 7.569649 10.207068 4.164246 6.497770 47 H 6.759200 10.856039 14.510343 8.455914 9.719119 48 H 7.127218 10.028921 12.480159 6.406679 8.643150 6 7 8 9 10 6 N 0.000000 7 N 5.278615 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619681 11.135578 13.275921 0.000000 10 C 3.257053 2.981433 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652323 2.430931 3.608276 10.591468 1.545994 13 C 4.679385 3.327900 4.134500 11.881995 1.529523 14 C 2.976088 5.405381 6.876974 10.040334 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547014 4.134707 4.248639 12.988958 2.566929 17 C 5.484116 3.634067 4.472934 12.254995 2.548076 18 C 1.377707 6.113934 7.898168 6.863909 4.426150 19 C 6.871680 5.021774 4.692795 14.276932 3.859007 20 C 6.819275 4.605891 4.897917 13.599463 3.841158 21 C 6.169117 2.211219 1.324735 12.714513 3.513283 22 C 2.318429 6.444455 7.930314 7.766711 4.747157 23 C 7.395597 5.195046 4.981769 14.530050 4.325591 24 C 2.451993 6.931050 8.879270 5.400051 5.563462 25 C 6.589831 1.328039 1.355423 12.326838 4.068479 26 C 3.742156 7.996949 9.859449 4.835612 6.806833 27 C 2.835486 6.962521 9.083660 4.836941 5.711502 28 C 4.878230 8.938107 10.892118 3.515160 7.933164 29 C 4.220057 8.021820 10.192470 3.515362 7.011797 30 C 5.078022 8.957036 11.053328 2.593033 8.031029 31 C 6.468525 10.128961 12.255567 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100753 2.718155 4.223939 9.635438 2.160940 34 H 4.053848 3.308714 3.924474 11.180989 2.202421 35 H 2.748632 5.342100 7.080083 9.266505 2.814870 36 H 4.022579 5.496110 6.755476 11.010352 2.758400 37 H 3.185463 6.415695 7.838252 10.018375 3.494471 38 H 3.844708 2.038047 4.126838 9.888475 1.933413 39 H 5.241820 3.565568 4.840796 11.544959 2.714131 40 H 7.613262 5.831116 5.189061 15.121822 4.720515 41 H 7.551188 5.205932 5.525509 13.997125 4.713092 42 H 6.470543 3.238572 2.155399 13.265281 3.897933 43 H 3.361379 7.264344 8.651086 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589143 4.909543 45 H 4.100724 8.255824 9.950411 5.638980 7.042294 46 H 2.457602 6.352087 8.514432 5.656302 4.991692 47 H 5.844515 9.815847 11.702735 3.496020 8.886747 48 H 4.851997 8.294295 10.526043 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500956 17 C 3.558521 3.649700 1.396586 3.588757 4.893769 18 C 3.667446 4.456021 5.894903 4.266187 2.218537 19 C 4.456364 4.380814 2.452156 4.849725 5.839962 20 C 4.738199 4.807437 2.440928 4.651970 6.153350 21 C 4.798408 2.532521 3.406629 5.984236 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076057 2.796134 5.168728 6.526354 24 C 4.931253 5.629299 7.047412 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503670 6.179399 26 C 6.159634 6.681893 8.310134 6.608633 4.722099 27 C 5.223539 6.024156 7.124955 5.282937 4.129372 28 C 7.354531 7.856881 9.433623 7.668510 5.972019 29 C 6.587099 7.303737 8.403614 6.555108 5.513702 30 C 7.547082 8.138799 9.484079 7.653672 6.311991 31 C 8.918645 9.476168 10.789514 8.949959 7.718548 32 H 1.096073 2.804569 2.641997 2.152147 2.110166 33 H 2.852354 1.093836 3.456277 4.182663 2.640318 34 H 2.732584 1.090777 2.895445 4.204902 3.047689 35 H 2.160871 4.177970 3.507362 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738383 3.895141 2.130899 3.585317 4.907083 40 H 5.174513 5.056616 3.427929 5.639417 6.491371 41 H 5.617772 5.720845 3.426245 5.351357 7.005325 42 H 4.940578 2.866759 3.709313 6.205280 5.546318 43 H 4.943032 5.331657 7.141329 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753941 8.535219 6.950274 4.843799 46 H 4.576507 5.518793 6.321877 4.472744 3.728925 47 H 8.292500 8.711049 10.397974 8.663970 6.866719 48 H 7.056636 7.811197 8.691444 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652943 6.785303 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125043 2.427062 0.000000 21 C 3.398249 4.132817 6.915235 4.112021 4.747397 22 C 6.644240 7.238613 1.376670 8.005040 8.517014 23 C 2.366482 2.386088 8.639545 1.387458 1.386664 24 C 7.937633 7.779131 1.463986 9.284298 9.147341 25 C 4.561355 4.133156 7.410137 5.151625 4.764445 26 C 9.121608 9.109676 2.503674 10.488016 10.479497 27 C 8.189523 7.618627 2.481668 9.477545 8.978177 28 C 10.332903 10.122518 3.772718 11.688855 11.501404 29 C 9.516757 8.798198 3.758763 10.787561 10.145738 30 C 10.519777 9.991711 4.270894 11.834503 11.358797 31 C 11.868972 11.216737 5.694624 13.168425 12.572310 32 H 2.771006 3.854334 4.307780 4.000756 4.827648 33 H 4.134161 4.467380 3.689338 5.458064 5.719730 34 H 2.953701 4.202041 4.712418 4.239624 5.204924 35 H 4.546920 3.780463 4.080559 5.564571 4.938332 36 H 3.360268 2.960922 5.333395 4.143559 3.810362 37 H 4.562564 4.593471 4.286898 5.526246 5.547664 38 H 3.975308 2.859804 4.931767 5.023496 4.171707 39 H 3.352227 1.084794 6.559276 3.870277 2.149070 40 H 2.153697 3.868231 8.676517 1.082756 3.412560 41 H 3.840957 2.165474 8.884219 3.401755 1.083674 42 H 3.304545 4.625573 7.149601 3.949613 5.126899 43 H 7.556698 8.270395 2.221127 8.909113 9.537270 44 H 5.442338 4.662468 8.145648 5.907557 5.177378 45 H 9.206428 9.464175 2.733837 10.581692 10.814139 46 H 7.460305 6.697843 2.672942 8.696706 8.036807 47 H 11.246461 11.135027 4.648315 12.614022 12.515305 48 H 9.887339 8.919511 4.628505 11.099326 10.227215 21 22 23 24 25 21 C 0.000000 22 C 6.822452 0.000000 23 C 4.715850 8.826914 0.000000 24 C 8.015674 2.532543 9.799259 0.000000 25 C 2.087027 7.661840 5.218807 8.234156 0.000000 26 C 8.981400 3.011713 11.080041 1.404342 9.261848 27 C 8.359421 3.777738 9.799748 1.403848 8.266755 28 C 10.103768 4.394477 12.196942 2.426249 10.189296 29 C 9.553234 4.954471 11.041515 2.426297 9.290091 30 C 10.372543 5.211439 12.188593 2.807018 10.209943 31 C 11.645184 6.610796 13.462796 4.230760 11.347713 32 H 4.770002 4.221318 4.859738 5.680579 5.927199 33 H 3.262626 3.774058 6.107615 4.757473 3.892978 34 H 2.650980 4.422579 5.192513 6.020991 4.134867 35 H 6.310532 4.895821 5.697989 4.861720 6.502511 36 H 5.952621 5.809977 4.304387 6.361607 6.444821 37 H 6.866545 4.715936 5.935545 5.297397 7.529010 38 H 3.742338 5.586285 5.068582 5.674461 3.229593 39 H 4.618484 7.203055 3.374069 7.385820 4.196531 40 H 4.577170 8.523341 2.162685 10.010631 5.859957 41 H 5.573527 9.382947 2.144536 9.808629 5.262127 42 H 1.081447 6.861780 4.813634 8.359137 3.148170 43 H 7.536194 1.080725 9.794388 2.938618 8.438114 44 H 3.131458 8.505932 5.763082 8.844123 1.080972 45 H 8.996189 2.704569 11.294481 2.164001 9.484770 46 H 7.834353 4.049564 8.919992 2.147520 7.655899 47 H 10.903335 5.051731 13.173587 3.409847 11.039520 48 H 9.984785 5.899787 11.222016 3.410148 9.529523 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384665 2.427245 0.000000 30 C 2.413566 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069458 7.515551 8.390461 33 H 5.741059 5.209333 6.884889 6.446813 7.200027 34 H 6.968986 6.610287 8.231656 7.929720 8.666334 35 H 6.237944 4.591993 7.165652 5.782388 6.978711 36 H 7.689029 6.282068 8.735392 7.520616 8.669846 37 H 6.525646 5.380226 7.588825 6.625053 7.640024 38 H 6.927717 5.477788 7.828268 6.573598 7.680972 39 H 8.745042 7.051317 9.651852 8.141089 9.390688 40 H 11.157758 10.306813 12.405428 11.642962 12.637149 41 H 11.167970 9.505743 12.116076 10.595918 11.863552 42 H 9.267092 8.844337 10.465028 10.091681 10.850358 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871564 8.744924 10.700535 9.666187 10.613157 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146531 3.873747 1.084818 3.409527 2.159044 48 H 3.873247 2.147882 3.409555 1.084962 2.157599 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525652 3.316514 0.000000 34 H 10.042057 2.568176 1.776905 0.000000 35 H 8.212492 3.060543 4.277594 4.711521 0.000000 36 H 9.939490 2.498364 4.737838 4.517162 1.773380 37 H 8.931196 2.488304 4.909996 4.843103 1.770721 38 H 8.867185 4.030567 2.555719 3.492005 3.459659 39 H 10.549104 4.303485 4.500032 4.654179 3.452653 40 H 13.996527 4.535660 6.139005 4.710073 6.449232 41 H 13.014386 5.802453 6.568517 6.208112 5.489299 42 H 12.167154 4.674467 3.657795 2.545815 6.692555 43 H 6.610311 5.158102 4.583007 5.177583 5.960976 44 H 11.668116 6.869326 4.780867 5.186826 7.116732 45 H 4.580516 6.830771 5.825701 6.881524 6.736957 46 H 4.595249 5.571590 4.830419 6.194136 3.668963 47 H 2.673512 8.947458 7.715791 9.021609 8.206356 48 H 2.673172 8.046935 7.012824 8.528803 5.965375 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962744 4.801908 0.000000 39 H 3.104051 4.639255 2.387843 0.000000 40 H 4.960546 6.192839 5.999590 4.952950 0.000000 41 H 4.473540 6.240570 4.724707 2.500612 4.299698 42 H 6.162543 6.978823 4.552289 5.275179 4.177126 43 H 6.856770 5.698230 6.559155 8.254745 9.361431 44 H 7.136284 8.290828 3.751836 4.565410 6.644438 45 H 8.031276 6.813740 7.362315 9.210997 11.165101 46 H 5.407508 4.681466 4.687160 6.078938 9.574621 47 H 9.740697 8.542523 8.813430 10.690446 13.293833 48 H 7.737332 6.977529 6.755382 8.162069 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422133 7.509670 0.000000 44 H 5.473248 4.164447 9.284219 0.000000 45 H 11.576964 9.168722 2.217595 10.168291 0.000000 46 H 8.515178 8.369229 4.798170 8.110247 4.296964 47 H 13.152772 11.223697 4.673011 11.555615 2.455545 48 H 10.572277 10.600290 6.336224 9.806961 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935859 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831739979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2872 1264. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 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 -0.000000629 -0.000004484 -0.000002157 2 9 -0.000000411 -0.000003172 -0.000002475 3 9 0.000000471 0.000002272 -0.000003298 4 8 0.000000274 0.000001935 0.000000645 5 7 -0.000000329 -0.000001574 0.000003148 6 7 -0.000000061 -0.000000290 -0.000001161 7 7 -0.000000071 0.000000198 0.000004497 8 7 -0.000000382 -0.000001642 0.000005111 9 7 0.000000411 0.000003354 0.000003493 10 6 0.000000072 0.000000086 -0.000000428 11 6 0.000000012 -0.000000504 -0.000002614 12 6 -0.000000318 -0.000001939 0.000001285 13 6 0.000000191 0.000000656 -0.000001244 14 6 0.000000357 0.000001630 -0.000004164 15 6 -0.000000157 -0.000001505 -0.000001935 16 6 -0.000000171 -0.000001004 -0.000002216 17 6 0.000000455 0.000002908 -0.000001012 18 6 -0.000000249 -0.000001720 -0.000000701 19 6 0.000000004 -0.000000485 -0.000002985 20 6 0.000000507 0.000003460 -0.000001651 21 6 -0.000000479 -0.000002745 0.000003346 22 6 -0.000000594 -0.000004031 -0.000001019 23 6 0.000000330 0.000001749 -0.000002598 24 6 -0.000000114 -0.000000643 0.000000121 25 6 -0.000000173 0.000000152 0.000005735 26 6 -0.000000292 -0.000001995 0.000000790 27 6 0.000000327 0.000001772 0.000000557 28 6 -0.000000112 -0.000000954 0.000001485 29 6 0.000000421 0.000002791 0.000001510 30 6 0.000000160 0.000001436 0.000001862 31 6 0.000000138 0.000002444 0.000002913 32 1 -0.000000176 -0.000001836 -0.000003604 33 1 -0.000000365 -0.000002117 0.000002100 34 1 -0.000000553 -0.000003595 0.000000395 35 1 0.000000522 0.000002960 -0.000003232 36 1 0.000000453 0.000002323 -0.000004707 37 1 0.000000317 0.000001160 -0.000005748 38 1 0.000000234 0.000002132 0.000002226 39 1 0.000000657 0.000004229 -0.000000240 40 1 -0.000000164 -0.000001832 -0.000003691 41 1 0.000000825 0.000005217 -0.000001462 42 1 -0.000000699 -0.000004272 0.000002472 43 1 -0.000000775 -0.000005458 -0.000000822 44 1 0.000000033 0.000001398 0.000007006 45 1 -0.000000589 -0.000003863 0.000000554 46 1 0.000000421 0.000002792 0.000000185 47 1 -0.000000371 -0.000002036 0.000002013 48 1 0.000000645 0.000004644 0.000001714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007006 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000025 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 41 Trust test= 0.00D+00 RLast= 8.99D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 ITU= 0 Eigenvalues --- 0.00107 0.00219 0.00288 0.00474 0.00529 Eigenvalues --- 0.00569 0.00989 0.01327 0.01462 0.01509 Eigenvalues --- 0.01546 0.01804 0.01891 0.02031 0.02042 Eigenvalues --- 0.02115 0.02123 0.02133 0.02154 0.02171 Eigenvalues --- 0.02174 0.02194 0.02208 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02267 0.02276 0.02358 Eigenvalues --- 0.02394 0.02463 0.02862 0.03802 0.03937 Eigenvalues --- 0.04564 0.04857 0.05058 0.05449 0.05636 Eigenvalues --- 0.05673 0.05891 0.06069 0.06250 0.07000 Eigenvalues --- 0.07754 0.08139 0.08300 0.09294 0.12364 Eigenvalues --- 0.14641 0.15718 0.15926 0.15988 0.15999 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16033 Eigenvalues --- 0.16049 0.16070 0.16102 0.16298 0.17341 Eigenvalues --- 0.17584 0.19385 0.19565 0.21527 0.22028 Eigenvalues --- 0.22565 0.23011 0.23379 0.23450 0.23854 Eigenvalues --- 0.24164 0.24277 0.24768 0.24940 0.24994 Eigenvalues --- 0.25038 0.25232 0.25674 0.26033 0.27164 Eigenvalues --- 0.27872 0.28328 0.29427 0.30349 0.30874 Eigenvalues --- 0.32314 0.33332 0.33778 0.34358 0.34376 Eigenvalues --- 0.34509 0.34579 0.34597 0.34839 0.35325 Eigenvalues --- 0.35374 0.35423 0.35471 0.35558 0.35651 Eigenvalues --- 0.35702 0.35820 0.35950 0.36069 0.36605 Eigenvalues --- 0.36815 0.41528 0.42088 0.42237 0.42361 Eigenvalues --- 0.43169 0.43868 0.45195 0.45236 0.45881 Eigenvalues --- 0.46712 0.47034 0.47131 0.47440 0.47694 Eigenvalues --- 0.48125 0.48319 0.49746 0.49949 0.50973 Eigenvalues --- 0.52245 0.53308 0.54623 0.55445 0.58932 Eigenvalues --- 0.62227 0.63352 1.22433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.29627957D-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= 1.07351845D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000350 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 -0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 -0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87597 -0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 -0.00000 0.00000 0.00000 0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 0.00000 0.00000 0.00000 0.00000 1.98678 A37 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A41 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 -0.00000 0.00000 -0.00000 -0.00000 2.00094 A46 2.08128 0.00000 0.00000 0.00000 0.00000 2.08128 A47 2.20096 0.00000 0.00000 0.00000 0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 -0.00000 -0.00000 2.11310 A50 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A51 2.06670 -0.00000 0.00000 -0.00000 -0.00000 2.06670 A52 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A54 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 -0.00000 0.00000 -0.00000 -0.00000 2.13616 A56 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A57 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A58 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A59 2.25044 0.00000 0.00000 0.00000 0.00000 2.25044 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 A62 2.13043 0.00000 0.00000 0.00000 0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A65 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A66 2.01609 0.00000 0.00000 0.00000 0.00000 2.01609 A67 2.11531 -0.00000 0.00000 -0.00000 -0.00000 2.11531 A68 2.15176 -0.00000 0.00000 -0.00000 -0.00000 2.15176 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A71 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A72 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A73 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A74 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A75 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 -0.00000 0.00000 -0.00000 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-3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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 0.000004 0.000004 YES Predicted change in Energy=-5.002400D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559238 -1.032239 1.725580 3 9 0 -6.951384 -0.992168 -1.509290 4 8 0 -0.808942 0.390011 -1.203141 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787795 -0.225277 8 7 0 -3.928464 3.412568 0.843226 9 7 0 8.788624 0.601330 -1.730260 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439991 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686996 -0.897977 1.032972 19 6 0 -5.272552 -1.026810 0.130729 20 6 0 -4.769495 -0.370993 -2.151259 21 6 0 -3.388890 2.375584 1.466480 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180325 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179606 26 6 0 5.137467 -0.439736 1.264465 27 6 0 4.124790 -0.398467 -0.927108 28 6 0 6.368048 -0.137392 0.709299 29 6 0 5.351212 -0.096013 -1.494300 30 6 0 6.486147 0.037158 -0.679484 31 6 0 7.750336 0.347186 -1.256327 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378955 1.148512 1.184843 34 1 0 -1.743001 0.371846 2.017646 35 1 0 -0.114834 -1.967037 -1.734304 36 1 0 -1.749477 -2.572388 -1.408165 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327941 -1.271246 39 1 0 -2.720116 0.155200 -2.527648 40 1 0 -5.976212 -1.355163 0.885320 41 1 0 -5.111550 -0.201555 -3.165477 42 1 0 -3.769937 1.876581 2.347007 43 1 0 3.086805 -1.061548 3.211687 44 1 0 -3.185822 4.400342 -0.913677 45 1 0 5.065971 -0.571313 2.339736 46 1 0 3.243804 -0.501679 -1.551120 47 1 0 7.244011 -0.034486 1.340907 48 1 0 5.441028 0.039101 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412689 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937534 7 N 5.808851 4.555150 6.340066 2.861251 1.360949 8 N 6.984106 4.546558 5.837300 4.801550 2.196913 9 N 9.350947 12.925984 15.822007 9.614353 11.422344 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405712 1.448513 13 C 4.961956 2.372198 4.139640 2.421379 2.835913 14 C 3.988681 4.128360 6.376086 2.812892 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285950 9.968466 4.345192 5.724410 19 C 6.526276 2.340731 2.347198 4.869332 4.338714 20 C 7.363041 4.114832 2.357673 4.142950 4.586328 21 C 5.760772 3.421901 5.734833 4.210167 1.346093 22 C 1.710956 6.007359 10.135955 5.034489 5.795260 23 C 7.475527 3.595616 1.343515 4.997509 4.861245 24 C 3.976589 7.673169 11.129759 5.174542 6.764822 25 C 6.932885 5.048411 6.174839 4.066600 2.089484 26 C 4.689985 8.729053 12.415282 6.491329 7.787862 27 C 4.984894 8.153693 11.107342 5.003960 7.039097 28 C 6.064859 10.019211 13.529968 7.446125 8.878026 29 C 6.297766 9.520518 12.335201 6.186154 8.226555 30 C 6.765227 10.384493 13.502419 7.322367 9.083018 31 C 8.184376 11.777141 14.764770 8.559551 10.352425 32 H 2.793324 2.390136 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436386 3.353546 2.058507 35 H 4.440150 4.970770 6.909371 2.513881 5.196015 36 H 4.847509 3.932893 5.437569 3.114876 5.126048 37 H 3.965921 4.664072 7.073649 3.837108 5.918696 38 H 5.100157 4.559107 6.333982 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337100 3.884985 40 H 6.946318 2.579163 2.610916 5.840204 5.013812 41 H 8.316083 5.198283 2.598656 4.765831 5.407344 42 H 5.630734 2.981912 5.763883 4.856020 2.131017 43 H 2.444739 6.810232 11.093136 6.064205 6.583998 44 H 7.886948 6.051285 6.604042 4.670770 3.130451 45 H 4.407689 8.659323 12.625725 6.927534 7.892039 46 H 4.925533 7.569652 10.207065 4.164247 6.497776 47 H 6.759200 10.856043 14.510342 8.455912 9.719122 48 H 7.127218 10.028924 12.480155 6.406680 8.643156 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135583 13.275926 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591471 1.545994 13 C 4.679384 3.327900 4.134500 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541309 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484113 3.634069 4.472936 12.254990 2.548076 18 C 1.377707 6.113936 7.898171 6.863909 4.426150 19 C 6.871680 5.021772 4.692793 14.276932 3.859007 20 C 6.819273 4.605892 4.897919 13.599458 3.841157 21 C 6.169119 2.211219 1.324735 12.714518 3.513283 22 C 2.318429 6.444456 7.930315 7.766711 4.747157 23 C 7.395596 5.195045 4.981769 14.530047 4.325591 24 C 2.451993 6.931053 8.879273 5.400050 5.563462 25 C 6.589833 1.328039 1.355423 12.326842 4.068480 26 C 3.742156 7.996951 9.859452 4.835612 6.806832 27 C 2.835486 6.962526 9.083666 4.836940 5.711502 28 C 4.878230 8.938110 10.892122 3.515160 7.933164 29 C 4.220057 8.021826 10.192476 3.515361 7.011798 30 C 5.078022 8.957040 11.053333 2.593033 8.031029 31 C 6.468525 10.128965 12.255573 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100755 2.718155 4.223940 9.635442 2.160940 34 H 4.053850 3.308714 3.924474 11.180993 2.202421 35 H 2.748632 5.342102 7.080084 9.266504 2.814870 36 H 4.022579 5.496111 6.755475 11.010350 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844708 2.038049 4.126840 9.888475 1.933413 39 H 5.241816 3.565571 4.840800 11.544953 2.714131 40 H 7.613264 5.831113 5.189056 15.121822 4.720515 41 H 7.551184 5.205934 5.525512 13.997118 4.713092 42 H 6.470544 3.238572 2.155399 13.265286 3.897932 43 H 3.361379 7.264344 8.651088 7.726496 5.755020 44 H 7.319445 2.102247 2.148005 12.589148 4.909544 45 H 4.100725 8.255823 9.950413 5.638980 7.042293 46 H 2.457602 6.352093 8.514438 5.656302 4.991694 47 H 5.844515 9.815849 11.702738 3.496020 8.886747 48 H 4.851997 8.294302 10.526050 3.496104 7.386426 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176957 3.076875 1.394959 3.829456 4.500958 17 C 3.558519 3.649701 1.396586 3.588754 4.893767 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839964 20 C 4.738198 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406629 5.984235 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168725 6.526354 24 C 4.931253 5.629301 7.047411 5.294137 3.579479 25 C 5.597769 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681895 8.310133 6.608632 4.722099 27 C 5.223539 6.024160 7.124955 5.282936 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972019 29 C 6.587099 7.303741 8.403613 6.555107 5.513702 30 C 7.547082 8.138802 9.484078 7.653671 6.311991 31 C 8.918645 9.476171 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852355 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228696 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001424 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738381 3.895142 2.130899 3.585314 4.907081 40 H 5.174514 5.056616 3.427929 5.639416 6.491373 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866758 3.709312 6.205278 5.546318 43 H 4.943032 5.331658 7.141329 5.843195 3.496206 44 H 6.457935 4.455187 4.811633 7.233168 7.034611 45 H 6.338191 6.753942 8.535219 6.950275 4.843799 46 H 4.576507 5.518798 6.321876 4.472742 3.728925 47 H 8.292500 8.711051 10.397973 8.663970 6.866719 48 H 7.056636 7.811201 8.691443 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132819 6.915237 4.112018 4.747398 22 C 6.644242 7.238612 1.376670 8.005043 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561353 4.133159 7.410139 5.151623 4.764447 26 C 9.121610 9.109674 2.503675 10.488017 10.479494 27 C 8.189524 7.618624 2.481668 9.477545 8.978174 28 C 10.332904 10.122515 3.772718 11.688856 11.501401 29 C 9.516757 8.798195 3.758763 10.787560 10.145734 30 C 10.519778 9.991707 4.270894 11.834503 11.358794 31 C 11.868972 11.216734 5.694624 13.168424 12.572305 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953702 4.202042 4.712421 4.239625 5.204925 35 H 4.546918 3.780458 4.080558 5.564569 4.938327 36 H 3.360266 2.960920 5.333394 4.143556 3.810359 37 H 4.562564 4.593469 4.286898 5.526245 5.547661 38 H 3.975307 2.859802 4.931767 5.023494 4.171705 39 H 3.352227 1.084794 6.559272 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304542 4.625574 7.149604 3.949610 5.126900 43 H 7.556701 8.270394 2.221127 8.909116 9.537269 44 H 5.442336 4.662471 8.145649 5.907555 5.177381 45 H 9.206430 9.464173 2.733837 10.581694 10.814137 46 H 7.460306 6.697840 2.672942 8.696706 8.036803 47 H 11.246463 11.135024 4.648315 12.614023 12.515302 48 H 9.887340 8.919508 4.628504 11.099325 10.227211 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234159 0.000000 26 C 8.981403 3.011713 11.080040 1.404342 9.261850 27 C 8.359426 3.777738 9.799746 1.403848 8.266760 28 C 10.103772 4.394477 12.196941 2.426249 10.189299 29 C 9.553240 4.954471 11.041513 2.426297 9.290097 30 C 10.372548 5.211439 12.188591 2.807018 10.209948 31 C 11.645189 6.610796 13.462794 4.230759 11.347718 32 H 4.770001 4.221318 4.859739 5.680579 5.927198 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422581 5.192515 6.020994 4.134866 35 H 6.310532 4.895821 5.697985 4.861719 6.502512 36 H 5.952619 5.809977 4.304384 6.361606 6.444821 37 H 6.866544 4.715936 5.935543 5.297396 7.529011 38 H 3.742340 5.586284 5.068580 5.674461 3.229595 39 H 4.618487 7.203052 3.374069 7.385816 4.196536 40 H 4.577167 8.523345 2.162685 10.010633 5.859953 41 H 5.573529 9.382946 2.144536 9.808625 5.262130 42 H 1.081447 6.861782 4.813633 8.359141 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844126 1.080972 45 H 8.996191 2.704569 11.294481 2.164001 9.484770 46 H 7.834359 4.049564 8.919990 2.147520 7.655905 47 H 10.903338 5.051731 13.173586 3.409847 11.039522 48 H 9.984791 5.899787 11.222013 3.410148 9.529530 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741062 5.209338 6.884892 6.446818 7.200032 34 H 6.968988 6.610291 8.231659 7.929724 8.666338 35 H 6.237944 4.591992 7.165651 5.782387 6.978710 36 H 7.689029 6.282067 8.735392 7.520615 8.669845 37 H 6.525646 5.380224 7.588825 6.625051 7.640022 38 H 6.927716 5.477790 7.828268 6.573600 7.680972 39 H 8.745038 7.051313 9.651847 8.141084 9.390683 40 H 11.157761 10.306814 12.405430 11.642963 12.637150 41 H 11.167967 9.505738 12.116071 10.595913 11.863546 42 H 9.267096 8.844342 10.465033 10.091686 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871565 8.744930 10.700538 9.666193 10.613162 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525656 3.316514 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212490 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555720 3.492006 3.459659 39 H 10.549099 4.303485 4.500032 4.654180 3.452648 40 H 13.996527 4.535663 6.139005 4.710074 6.449230 41 H 13.014380 5.802453 6.568517 6.208114 5.489294 42 H 12.167159 4.674464 3.657795 2.545815 6.692553 43 H 6.610311 5.158102 4.583007 5.177585 5.960976 44 H 11.668120 6.869326 4.780867 5.186826 7.116734 45 H 4.580516 6.830771 5.825701 6.881526 6.736957 46 H 4.595248 5.571590 4.830425 6.194140 3.668962 47 H 2.673512 8.947458 7.715793 9.021612 8.206356 48 H 2.673172 8.046935 7.012830 8.528807 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962744 4.801908 0.000000 39 H 3.104049 4.639252 2.387841 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473536 6.240567 4.724705 2.500612 4.299698 42 H 6.162540 6.978821 4.552290 5.275181 4.177122 43 H 6.856770 5.698230 6.559154 8.254742 9.361436 44 H 7.136285 8.290829 3.751839 4.565415 6.644434 45 H 8.031276 6.813741 7.362314 9.210993 11.165105 46 H 5.407507 4.681463 4.687163 6.078934 9.574621 47 H 9.740697 8.542523 8.813429 10.690441 13.293835 48 H 7.737331 6.977527 6.755385 8.162064 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042024 0.000000 43 H 10.422132 7.509673 0.000000 44 H 5.473252 4.164447 9.284219 0.000000 45 H 11.576961 9.168724 2.217595 10.168290 0.000000 46 H 8.515173 8.369234 4.798170 8.110255 4.296964 47 H 13.152768 11.223701 4.673012 11.555616 2.455545 48 H 10.572271 10.600296 6.336224 9.806969 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831406947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2051 113. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000604 -0.000004490 -0.000002129 2 9 -0.000000387 -0.000003198 -0.000002495 3 9 0.000000440 0.000002268 -0.000003301 4 8 0.000000295 0.000002073 0.000000689 5 7 -0.000000362 -0.000001680 0.000003075 6 7 -0.000000017 -0.000000336 -0.000001146 7 7 -0.000000038 0.000000290 0.000004516 8 7 -0.000000366 -0.000001713 0.000005082 9 7 0.000000390 0.000003346 0.000003530 10 6 0.000000012 0.000000084 -0.000000451 11 6 -0.000000008 -0.000000498 -0.000002611 12 6 -0.000000350 -0.000001980 0.000001252 13 6 0.000000123 0.000000681 -0.000001185 14 6 0.000000345 0.000001605 -0.000004170 15 6 -0.000000165 -0.000001480 -0.000001955 16 6 -0.000000110 -0.000000968 -0.000002256 17 6 0.000000439 0.000002908 -0.000001012 18 6 -0.000000232 -0.000001688 -0.000000655 19 6 0.000000003 -0.000000493 -0.000002954 20 6 0.000000553 0.000003470 -0.000001661 21 6 -0.000000456 -0.000002726 0.000003504 22 6 -0.000000571 -0.000004032 -0.000001072 23 6 0.000000307 0.000001740 -0.000002618 24 6 -0.000000116 -0.000000652 0.000000207 25 6 -0.000000141 0.000000166 0.000005624 26 6 -0.000000350 -0.000002004 0.000000792 27 6 0.000000229 0.000001746 0.000000599 28 6 -0.000000184 -0.000000985 0.000001681 29 6 0.000000299 0.000002775 0.000001379 30 6 0.000000121 0.000001421 0.000001964 31 6 0.000000447 0.000002524 0.000002707 32 1 -0.000000190 -0.000001841 -0.000003593 33 1 -0.000000375 -0.000002094 0.000002086 34 1 -0.000000538 -0.000003620 0.000000394 35 1 0.000000525 0.000002960 -0.000003231 36 1 0.000000475 0.000002320 -0.000004698 37 1 0.000000324 0.000001157 -0.000005747 38 1 0.000000273 0.000002110 0.000002232 39 1 0.000000628 0.000004210 -0.000000224 40 1 -0.000000174 -0.000001837 -0.000003681 41 1 0.000000815 0.000005216 -0.000001468 42 1 -0.000000699 -0.000004262 0.000002485 43 1 -0.000000789 -0.000005458 -0.000000842 44 1 0.000000028 0.000001405 0.000006992 45 1 -0.000000585 -0.000003861 0.000000517 46 1 0.000000416 0.000002796 0.000000175 47 1 -0.000000339 -0.000002033 0.000002017 48 1 0.000000662 0.000004657 0.000001654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006992 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000019 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 42 Trust test= 0.00D+00 RLast= 8.77D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 ITU= 0 0 Eigenvalues --- 0.00107 0.00220 0.00287 0.00475 0.00529 Eigenvalues --- 0.00566 0.00989 0.01327 0.01462 0.01508 Eigenvalues --- 0.01545 0.01804 0.01892 0.02031 0.02042 Eigenvalues --- 0.02115 0.02123 0.02133 0.02154 0.02171 Eigenvalues --- 0.02174 0.02193 0.02208 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02268 0.02276 0.02356 Eigenvalues --- 0.02394 0.02464 0.02866 0.03809 0.03937 Eigenvalues --- 0.04567 0.04858 0.05057 0.05450 0.05636 Eigenvalues --- 0.05673 0.05893 0.06079 0.06252 0.07001 Eigenvalues --- 0.07768 0.08135 0.08300 0.09294 0.12367 Eigenvalues --- 0.14647 0.15716 0.15922 0.15988 0.15999 Eigenvalues --- 0.16001 0.16004 0.16006 0.16011 0.16034 Eigenvalues --- 0.16049 0.16071 0.16101 0.16301 0.17343 Eigenvalues --- 0.17588 0.19391 0.19561 0.21499 0.22024 Eigenvalues --- 0.22566 0.23009 0.23379 0.23450 0.23852 Eigenvalues --- 0.24167 0.24281 0.24758 0.24944 0.24994 Eigenvalues --- 0.25039 0.25234 0.25679 0.26036 0.27160 Eigenvalues --- 0.27853 0.28373 0.29444 0.30360 0.30853 Eigenvalues --- 0.32311 0.33316 0.33778 0.34360 0.34375 Eigenvalues --- 0.34509 0.34578 0.34598 0.34837 0.35322 Eigenvalues --- 0.35375 0.35427 0.35471 0.35558 0.35652 Eigenvalues --- 0.35699 0.35818 0.35951 0.36069 0.36600 Eigenvalues --- 0.36824 0.41529 0.42108 0.42226 0.42377 Eigenvalues --- 0.43197 0.43867 0.45204 0.45252 0.45878 Eigenvalues --- 0.46717 0.47020 0.47124 0.47436 0.47687 Eigenvalues --- 0.48124 0.48312 0.49768 0.49939 0.50990 Eigenvalues --- 0.52249 0.53312 0.54618 0.55457 0.58938 Eigenvalues --- 0.62239 0.63341 1.22442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.52466614D-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= 1.07371732D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000288 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 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=-3.597697D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463333 2.590222 2 9 0 -3.559235 -1.032242 1.725580 3 9 0 -6.951386 -0.992167 -1.509284 4 8 0 -0.808943 0.390010 -1.203143 5 7 0 -2.248179 1.997367 0.860092 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025975 2.787793 -0.225280 8 7 0 -3.928461 3.412570 0.843223 9 7 0 8.788624 0.601334 -1.730256 10 6 0 -1.522583 -0.148614 -0.111016 11 6 0 -0.843423 -1.504852 0.246832 12 6 0 -1.420193 0.829669 1.081702 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975011 15 6 0 0.514968 -1.314130 0.856837 16 6 0 -3.938973 -0.816878 0.439992 17 6 0 -3.441785 -0.172457 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130732 20 6 0 -4.769498 -0.370992 -2.151256 21 6 0 -3.388887 2.375586 1.466478 22 6 0 2.413389 -1.098335 2.367220 23 6 0 -5.663615 -0.796056 -1.180321 24 6 0 3.994997 -0.576526 0.459340 25 6 0 -3.062770 3.616442 -0.179611 26 6 0 5.137467 -0.439737 1.264466 27 6 0 4.124790 -0.398465 -0.927107 28 6 0 6.368047 -0.137393 0.709301 29 6 0 5.351212 -0.096010 -1.494298 30 6 0 6.486147 0.037160 -0.679482 31 6 0 7.750336 0.347189 -1.256325 32 1 0 -1.484368 -1.973052 1.002712 33 1 0 -0.378954 1.148511 1.184840 34 1 0 -1.743000 0.371847 2.017645 35 1 0 -0.114834 -1.967038 -1.734305 36 1 0 -1.749477 -2.572389 -1.408166 37 1 0 -0.344342 -3.385411 -0.699416 38 1 0 -1.062431 1.327940 -1.271247 39 1 0 -2.720120 0.155201 -2.527648 40 1 0 -5.976211 -1.355165 0.885324 41 1 0 -5.111555 -0.201553 -3.165473 42 1 0 -3.769934 1.876585 2.347006 43 1 0 3.086804 -1.061550 3.211687 44 1 0 -3.185819 4.400341 -0.913683 45 1 0 5.065971 -0.571317 2.339736 46 1 0 3.243804 -0.501675 -1.551119 47 1 0 7.244011 -0.034489 1.340909 48 1 0 5.441027 0.039107 -2.567060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422812 0.000000 3 F 8.743196 4.687498 0.000000 4 O 4.502880 4.261963 6.303471 0.000000 5 N 4.898925 3.412692 6.055693 2.985287 0.000000 6 N 2.573682 5.379541 8.719003 3.124943 4.937532 7 N 5.808851 4.555152 6.340067 2.861249 1.360949 8 N 6.984106 4.546563 5.837300 4.801549 2.196913 9 N 9.350947 12.925982 15.822010 9.614354 11.422340 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128209 6.376049 2.386236 3.822953 12 C 3.503230 2.908057 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128358 6.376088 2.812892 5.003904 15 C 1.756516 4.175321 7.838918 2.983346 4.312888 16 C 5.204931 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754826 3.624875 18 C 2.543710 6.285946 9.968467 4.345193 5.724408 19 C 6.526274 2.340731 2.347198 4.869333 4.338715 20 C 7.363040 4.114832 2.357673 4.142951 4.586327 21 C 5.760772 3.421906 5.734834 4.210166 1.346093 22 C 1.710956 6.007355 10.135954 5.034490 5.795259 23 C 7.475525 3.595616 1.343515 4.997510 4.861244 24 C 3.976589 7.673165 11.129760 5.174543 6.764820 25 C 6.932886 5.048415 6.174839 4.066598 2.089484 26 C 4.689985 8.729050 12.415282 6.491330 7.787860 27 C 4.984894 8.153690 11.107344 5.003959 7.039093 28 C 6.064859 10.019207 13.529969 7.446126 8.878024 29 C 6.297766 9.520515 12.335203 6.186153 8.226550 30 C 6.765228 10.384490 13.502421 7.322367 9.083015 31 C 8.184376 11.777138 14.764772 8.559552 10.352421 32 H 2.793324 2.390133 6.095945 3.302432 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436384 3.353546 2.058507 35 H 4.440150 4.970769 6.909374 2.513881 5.196015 36 H 4.847509 3.932892 5.437571 3.114875 5.126048 37 H 3.965921 4.664070 7.073651 3.837108 5.918696 38 H 5.100158 4.559108 6.333984 0.973964 2.529178 39 H 6.395385 4.494895 4.500793 2.337101 3.884982 40 H 6.946315 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765832 5.407342 42 H 5.630735 2.981918 5.763883 4.856020 2.131018 43 H 2.444739 6.810228 11.093135 6.064206 6.583997 44 H 7.886948 6.051289 6.604042 4.670768 3.130452 45 H 4.407689 8.659319 12.625725 6.927536 7.892039 46 H 4.925533 7.569649 10.207067 4.164246 6.497771 47 H 6.759200 10.856040 14.510343 8.455913 9.719120 48 H 7.127218 10.028922 12.480157 6.406679 8.643151 6 7 8 9 10 6 N 0.000000 7 N 5.278615 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619681 11.135579 13.275921 0.000000 10 C 3.257053 2.981433 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652324 2.430931 3.608275 10.591468 1.545994 13 C 4.679385 3.327900 4.134499 11.881995 1.529524 14 C 2.976088 5.405381 6.876974 10.040333 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547014 4.134707 4.248639 12.988958 2.566929 17 C 5.484115 3.634067 4.472933 12.254994 2.548076 18 C 1.377707 6.113934 7.898169 6.863909 4.426150 19 C 6.871680 5.021774 4.692795 14.276932 3.859007 20 C 6.819275 4.605891 4.897917 13.599461 3.841158 21 C 6.169117 2.211219 1.324735 12.714513 3.513283 22 C 2.318429 6.444455 7.930314 7.766711 4.747157 23 C 7.395596 5.195046 4.981769 14.530049 4.325591 24 C 2.451993 6.931050 8.879270 5.400051 5.563462 25 C 6.589832 1.328039 1.355423 12.326838 4.068479 26 C 3.742156 7.996949 9.859450 4.835612 6.806832 27 C 2.835486 6.962521 9.083661 4.836941 5.711502 28 C 4.878230 8.938108 10.892119 3.515160 7.933164 29 C 4.220057 8.021821 10.192470 3.515362 7.011797 30 C 5.078022 8.957036 11.053328 2.593033 8.031028 31 C 6.468525 10.128961 12.255568 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100753 2.718155 4.223939 9.635439 2.160940 34 H 4.053848 3.308714 3.924474 11.180990 2.202421 35 H 2.748632 5.342100 7.080083 9.266505 2.814870 36 H 4.022579 5.496110 6.755476 11.010351 2.758400 37 H 3.185462 6.415695 7.838251 10.018374 3.494471 38 H 3.844708 2.038047 4.126838 9.888474 1.933413 39 H 5.241819 3.565568 4.840796 11.544958 2.714131 40 H 7.613262 5.831116 5.189060 15.121822 4.720515 41 H 7.551187 5.205932 5.525508 13.997123 4.713092 42 H 6.470543 3.238572 2.155399 13.265282 3.897933 43 H 3.361379 7.264344 8.651087 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589143 4.909543 45 H 4.100724 8.255823 9.950412 5.638980 7.042294 46 H 2.457602 6.352087 8.514432 5.656302 4.991692 47 H 5.844515 9.815847 11.702736 3.496020 8.886747 48 H 4.851997 8.294295 10.526043 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500956 17 C 3.558521 3.649700 1.396586 3.588756 4.893769 18 C 3.667446 4.456022 5.894903 4.266187 2.218537 19 C 4.456364 4.380814 2.452156 4.849725 5.839962 20 C 4.738199 4.807437 2.440928 4.651970 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076057 2.796134 5.168727 6.526354 24 C 4.931253 5.629299 7.047412 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503670 6.179399 26 C 6.159634 6.681893 8.310134 6.608632 4.722099 27 C 5.223539 6.024157 7.124955 5.282937 4.129372 28 C 7.354531 7.856881 9.433623 7.668510 5.972019 29 C 6.587099 7.303738 8.403613 6.555108 5.513702 30 C 7.547082 8.138799 9.484078 7.653672 6.311991 31 C 8.918645 9.476168 10.789513 8.949959 7.718548 32 H 1.096073 2.804569 2.641997 2.152147 2.110166 33 H 2.852354 1.093836 3.456277 4.182663 2.640318 34 H 2.732584 1.090777 2.895445 4.204901 3.047690 35 H 2.160871 4.177970 3.507361 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738383 3.895141 2.130899 3.585317 4.907083 40 H 5.174513 5.056616 3.427929 5.639416 6.491371 41 H 5.617772 5.720845 3.426245 5.351357 7.005324 42 H 4.940578 2.866759 3.709312 6.205280 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753942 8.535219 6.950274 4.843799 46 H 4.576507 5.518794 6.321876 4.472743 3.728925 47 H 8.292500 8.711050 10.397974 8.663970 6.866719 48 H 7.056636 7.811197 8.691443 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652943 6.785303 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398248 4.132817 6.915235 4.112020 4.747396 22 C 6.644240 7.238613 1.376670 8.005041 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937633 7.779130 1.463986 9.284299 9.147341 25 C 4.561355 4.133156 7.410137 5.151625 4.764445 26 C 9.121609 9.109676 2.503675 10.488016 10.479496 27 C 8.189523 7.618627 2.481668 9.477545 8.978177 28 C 10.332903 10.122517 3.772718 11.688856 11.501403 29 C 9.516757 8.798198 3.758763 10.787560 10.145737 30 C 10.519777 9.991710 4.270894 11.834503 11.358796 31 C 11.868972 11.216736 5.694624 13.168424 12.572309 32 H 2.771006 3.854334 4.307780 4.000757 4.827649 33 H 4.134161 4.467380 3.689339 5.458064 5.719730 34 H 2.953701 4.202041 4.712419 4.239624 5.204924 35 H 4.546919 3.780462 4.080559 5.564570 4.938331 36 H 3.360268 2.960922 5.333394 4.143558 3.810362 37 H 4.562563 4.593471 4.286898 5.526246 5.547664 38 H 3.975308 2.859804 4.931767 5.023496 4.171707 39 H 3.352227 1.084794 6.559275 3.870277 2.149070 40 H 2.153697 3.868231 8.676517 1.082756 3.412560 41 H 3.840957 2.165474 8.884218 3.401755 1.083674 42 H 3.304545 4.625573 7.149602 3.949612 5.126898 43 H 7.556699 8.270395 2.221127 8.909114 9.537270 44 H 5.442338 4.662468 8.145648 5.907557 5.177378 45 H 9.206429 9.464175 2.733837 10.581692 10.814139 46 H 7.460305 6.697842 2.672942 8.696706 8.036806 47 H 11.246462 11.135027 4.648315 12.614022 12.515305 48 H 9.887339 8.919510 4.628504 11.099326 10.227214 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715850 8.826914 0.000000 24 C 8.015674 2.532543 9.799259 0.000000 25 C 2.087027 7.661840 5.218807 8.234156 0.000000 26 C 8.981401 3.011713 11.080041 1.404342 9.261849 27 C 8.359422 3.777738 9.799748 1.403848 8.266755 28 C 10.103769 4.394477 12.196942 2.426249 10.189297 29 C 9.553235 4.954471 11.041515 2.426297 9.290091 30 C 10.372544 5.211439 12.188593 2.807018 10.209944 31 C 11.645185 6.610796 13.462796 4.230760 11.347713 32 H 4.770002 4.221318 4.859738 5.680580 5.927198 33 H 3.262626 3.774058 6.107615 4.757473 3.892978 34 H 2.650980 4.422579 5.192513 6.020992 4.134867 35 H 6.310532 4.895821 5.697988 4.861720 6.502511 36 H 5.952621 5.809977 4.304387 6.361607 6.444821 37 H 6.866544 4.715936 5.935545 5.297397 7.529010 38 H 3.742338 5.586284 5.068582 5.674461 3.229593 39 H 4.618484 7.203055 3.374069 7.385819 4.196531 40 H 4.577170 8.523342 2.162685 10.010631 5.859957 41 H 5.573526 9.382947 2.144536 9.808628 5.262127 42 H 1.081447 6.861781 4.813633 8.359138 3.148170 43 H 7.536194 1.080725 9.794389 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844123 1.080972 45 H 8.996190 2.704569 11.294481 2.164001 9.484770 46 H 7.834354 4.049564 8.919992 2.147520 7.655899 47 H 10.903336 5.051731 13.173586 3.409847 11.039520 48 H 9.984786 5.899787 11.222015 3.410148 9.529523 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741060 5.209334 6.884890 6.446814 7.200028 34 H 6.968987 6.610288 8.231657 7.929721 8.666335 35 H 6.237944 4.591993 7.165652 5.782387 6.978711 36 H 7.689029 6.282068 8.735392 7.520615 8.669846 37 H 6.525646 5.380225 7.588825 6.625053 7.640023 38 H 6.927716 5.477788 7.828268 6.573598 7.680971 39 H 8.745041 7.051316 9.651851 8.141088 9.390687 40 H 11.157759 10.306813 12.405429 11.642962 12.637149 41 H 11.167970 9.505741 12.116075 10.595917 11.863550 42 H 9.267094 8.844338 10.465030 10.091682 10.850359 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871564 8.744925 10.700536 9.666187 10.613158 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525653 3.316514 0.000000 34 H 10.042058 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277594 4.711521 0.000000 36 H 9.939489 2.498364 4.737838 4.517161 1.773380 37 H 8.931196 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555719 3.492005 3.459659 39 H 10.549103 4.303485 4.500032 4.654179 3.452652 40 H 13.996527 4.535660 6.139005 4.710073 6.449231 41 H 13.014385 5.802453 6.568517 6.208112 5.489299 42 H 12.167155 4.674466 3.657795 2.545815 6.692555 43 H 6.610311 5.158102 4.583007 5.177583 5.960976 44 H 11.668116 6.869326 4.780867 5.186826 7.116732 45 H 4.580516 6.830771 5.825701 6.881525 6.736957 46 H 4.595249 5.571590 4.830420 6.194136 3.668963 47 H 2.673512 8.947458 7.715791 9.021610 8.206356 48 H 2.673172 8.046935 7.012825 8.528803 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104051 4.639255 2.387842 0.000000 40 H 4.960545 6.192839 5.999590 4.952950 0.000000 41 H 4.473540 6.240570 4.724706 2.500612 4.299698 42 H 6.162542 6.978823 4.552289 5.275179 4.177125 43 H 6.856770 5.698230 6.559154 8.254745 9.361432 44 H 7.136284 8.290828 3.751836 4.565410 6.644438 45 H 8.031276 6.813740 7.362315 9.210997 11.165102 46 H 5.407508 4.681465 4.687160 6.078937 9.574621 47 H 9.740697 8.542523 8.813429 10.690445 13.293833 48 H 7.737332 6.977529 6.755382 8.162068 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422133 7.509671 0.000000 44 H 5.473248 4.164447 9.284219 0.000000 45 H 11.576964 9.168723 2.217595 10.168291 0.000000 46 H 8.515176 8.369230 4.798170 8.110248 4.296964 47 H 13.152772 11.223698 4.673012 11.555615 2.455545 48 H 10.572276 10.600291 6.336224 9.806961 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831826435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1353 250. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 2 cycles NFock= 2 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 -0.000000644 -0.000004490 -0.000002115 2 9 -0.000000446 -0.000003167 -0.000002543 3 9 0.000000343 0.000002251 -0.000003324 4 8 0.000000266 0.000001957 0.000000658 5 7 -0.000000241 -0.000001555 0.000003051 6 7 0.000000014 -0.000000282 -0.000001111 7 7 -0.000000129 0.000000297 0.000004438 8 7 -0.000000391 -0.000001640 0.000005113 9 7 0.000000360 0.000003341 0.000003525 10 6 0.000000011 0.000000074 -0.000000453 11 6 -0.000000007 -0.000000500 -0.000002619 12 6 -0.000000278 -0.000002014 0.000001298 13 6 0.000000087 0.000000661 -0.000001335 14 6 0.000000346 0.000001632 -0.000004170 15 6 -0.000000167 -0.000001506 -0.000001971 16 6 0.000000040 -0.000000965 -0.000002167 17 6 0.000000492 0.000002891 -0.000000908 18 6 -0.000000221 -0.000001712 -0.000000691 19 6 0.000000008 -0.000000522 -0.000002835 20 6 0.000000647 0.000003501 -0.000001702 21 6 -0.000000622 -0.000002691 0.000003427 22 6 -0.000000520 -0.000004006 -0.000001147 23 6 0.000000336 0.000001776 -0.000002708 24 6 -0.000000063 -0.000000669 0.000000443 25 6 -0.000000063 0.000000046 0.000005751 26 6 -0.000000352 -0.000001992 0.000000663 27 6 0.000000134 0.000001723 0.000000648 28 6 -0.000000311 -0.000001026 0.000001795 29 6 0.000000339 0.000002802 0.000001256 30 6 0.000000087 0.000001399 0.000002074 31 6 0.000000599 0.000002558 0.000002672 32 1 -0.000000173 -0.000001836 -0.000003598 33 1 -0.000000360 -0.000002105 0.000002104 34 1 -0.000000560 -0.000003600 0.000000410 35 1 0.000000522 0.000002958 -0.000003231 36 1 0.000000466 0.000002325 -0.000004700 37 1 0.000000320 0.000001159 -0.000005746 38 1 0.000000245 0.000002121 0.000002229 39 1 0.000000618 0.000004215 -0.000000218 40 1 -0.000000203 -0.000001846 -0.000003668 41 1 0.000000805 0.000005210 -0.000001456 42 1 -0.000000703 -0.000004286 0.000002492 43 1 -0.000000809 -0.000005461 -0.000000846 44 1 0.000000028 0.000001396 0.000007011 45 1 -0.000000579 -0.000003851 0.000000468 46 1 0.000000394 0.000002793 0.000000134 47 1 -0.000000331 -0.000002025 0.000001984 48 1 0.000000669 0.000004659 0.000001619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007011 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000035 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 43 Trust test= 0.00D+00 RLast= 7.48D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00288 0.00475 0.00530 Eigenvalues --- 0.00567 0.00989 0.01327 0.01463 0.01509 Eigenvalues --- 0.01544 0.01804 0.01892 0.02031 0.02042 Eigenvalues --- 0.02115 0.02123 0.02133 0.02154 0.02171 Eigenvalues --- 0.02174 0.02194 0.02208 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02268 0.02276 0.02358 Eigenvalues --- 0.02394 0.02464 0.02864 0.03819 0.03944 Eigenvalues --- 0.04575 0.04859 0.05058 0.05451 0.05636 Eigenvalues --- 0.05673 0.05896 0.06084 0.06256 0.07004 Eigenvalues --- 0.07765 0.08147 0.08302 0.09293 0.12364 Eigenvalues --- 0.14639 0.15719 0.15916 0.15988 0.15999 Eigenvalues --- 0.16003 0.16004 0.16006 0.16011 0.16034 Eigenvalues --- 0.16047 0.16071 0.16099 0.16302 0.17345 Eigenvalues --- 0.17587 0.19393 0.19566 0.21517 0.22019 Eigenvalues --- 0.22565 0.23000 0.23381 0.23449 0.23859 Eigenvalues --- 0.24167 0.24277 0.24761 0.24941 0.24994 Eigenvalues --- 0.25042 0.25232 0.25681 0.26035 0.27168 Eigenvalues --- 0.27836 0.28357 0.29431 0.30351 0.30856 Eigenvalues --- 0.32310 0.33320 0.33787 0.34352 0.34374 Eigenvalues --- 0.34509 0.34575 0.34596 0.34836 0.35320 Eigenvalues --- 0.35377 0.35430 0.35471 0.35558 0.35651 Eigenvalues --- 0.35707 0.35817 0.35949 0.36063 0.36624 Eigenvalues --- 0.36826 0.41529 0.42117 0.42229 0.42369 Eigenvalues --- 0.43227 0.43892 0.45196 0.45269 0.45890 Eigenvalues --- 0.46720 0.46998 0.47142 0.47436 0.47705 Eigenvalues --- 0.48110 0.48284 0.49760 0.49912 0.50970 Eigenvalues --- 0.52254 0.53311 0.54624 0.55462 0.58927 Eigenvalues --- 0.62234 0.63325 1.22463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-7.95526250D-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= 1.07322579D-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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 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-0.00000 -0.00000 3.14012 D102 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D103 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D106 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D113 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D114 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.749465D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463332 2.590222 2 9 0 -3.559237 -1.032240 1.725580 3 9 0 -6.951385 -0.992167 -1.509288 4 8 0 -0.808943 0.390011 -1.203142 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026099 0.197809 7 7 0 -2.025977 2.787794 -0.225277 8 7 0 -3.928463 3.412569 0.843227 9 7 0 8.788625 0.601330 -1.730258 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504851 0.246832 12 6 0 -1.420194 0.829669 1.081704 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975011 15 6 0 0.514968 -1.314129 0.856837 16 6 0 -3.938973 -0.816877 0.439991 17 6 0 -3.441783 -0.172458 -1.786961 18 6 0 2.686995 -0.897977 1.032971 19 6 0 -5.272551 -1.026810 0.130730 20 6 0 -4.769496 -0.370993 -2.151258 21 6 0 -3.388889 2.375584 1.466480 22 6 0 2.413390 -1.098334 2.367219 23 6 0 -5.663614 -0.796056 -1.180323 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179606 26 6 0 5.137466 -0.439733 1.264466 27 6 0 4.124791 -0.398469 -0.927108 28 6 0 6.368047 -0.137390 0.709301 29 6 0 5.351213 -0.096015 -1.494300 30 6 0 6.486148 0.037158 -0.679483 31 6 0 7.750337 0.347187 -1.256326 32 1 0 -1.484368 -1.973052 1.002712 33 1 0 -0.378955 1.148511 1.184842 34 1 0 -1.743001 0.371846 2.017646 35 1 0 -0.114834 -1.967036 -1.734306 36 1 0 -1.749477 -2.572388 -1.408166 37 1 0 -0.344341 -3.385410 -0.699417 38 1 0 -1.062431 1.327941 -1.271246 39 1 0 -2.720117 0.155201 -2.527648 40 1 0 -5.976212 -1.355163 0.885321 41 1 0 -5.111552 -0.201554 -3.165475 42 1 0 -3.769935 1.876581 2.347007 43 1 0 3.086804 -1.061549 3.211687 44 1 0 -3.185821 4.400342 -0.913677 45 1 0 5.065969 -0.571309 2.339737 46 1 0 3.243805 -0.501683 -1.551121 47 1 0 7.244010 -0.034482 1.340909 48 1 0 5.441030 0.039097 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422814 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412690 6.055693 2.985288 0.000000 6 N 2.573682 5.379542 8.719003 3.124942 4.937533 7 N 5.808850 4.555150 6.340066 2.861251 1.360949 8 N 6.984105 4.546559 5.837301 4.801550 2.196913 9 N 9.350947 12.925984 15.822009 9.614355 11.422344 10 C 3.771018 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503229 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139641 2.421379 2.835913 14 C 3.988681 4.128360 6.376087 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983346 4.312889 16 C 5.204932 1.357689 3.592358 3.735446 3.309869 17 C 6.201117 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285948 9.968466 4.345193 5.724409 19 C 6.526275 2.340731 2.347198 4.869332 4.338714 20 C 7.363040 4.114832 2.357673 4.142950 4.586328 21 C 5.760771 3.421902 5.734834 4.210167 1.346093 22 C 1.710956 6.007357 10.135955 5.034489 5.795259 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673167 11.129759 5.174542 6.764821 25 C 6.932885 5.048411 6.174839 4.066600 2.089484 26 C 4.689985 8.729051 12.415282 6.491329 7.787860 27 C 4.984894 8.153692 11.107343 5.003961 7.039097 28 C 6.064859 10.019209 13.529968 7.446125 8.878024 29 C 6.297766 9.520518 12.335203 6.186155 8.226555 30 C 6.765228 10.384492 13.502421 7.322368 9.083018 31 C 8.184376 11.777141 14.764772 8.559553 10.352425 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153495 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909372 2.513880 5.196015 36 H 4.847509 3.932893 5.437570 3.114875 5.126048 37 H 3.965921 4.664072 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337100 3.884984 40 H 6.946317 2.579163 2.610916 5.840204 5.013812 41 H 8.316083 5.198283 2.598656 4.765831 5.407344 42 H 5.630733 2.981913 5.763883 4.856020 2.131018 43 H 2.444739 6.810230 11.093135 6.064206 6.583997 44 H 7.886947 6.051286 6.604042 4.670770 3.130451 45 H 4.407689 8.659320 12.625724 6.927534 7.892035 46 H 4.925533 7.569652 10.207067 4.164250 6.497778 47 H 6.759200 10.856041 14.510342 8.455912 9.719119 48 H 7.127218 10.028925 12.480157 6.406682 8.643158 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619681 11.135583 13.275926 0.000000 10 C 3.257053 2.981434 4.402369 10.464482 0.000000 11 C 2.489190 4.477514 5.835596 10.055906 1.558427 12 C 3.652324 2.430931 3.608276 10.591471 1.545994 13 C 4.679385 3.327900 4.134500 11.881995 1.529523 14 C 2.976088 5.405382 6.876974 10.040333 2.541309 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988959 2.566929 17 C 5.484114 3.634069 4.472936 12.254993 2.548076 18 C 1.377707 6.113935 7.898170 6.863909 4.426150 19 C 6.871680 5.021772 4.692793 14.276933 3.859007 20 C 6.819274 4.605892 4.897919 13.599460 3.841157 21 C 6.169118 2.211219 1.324735 12.714518 3.513283 22 C 2.318429 6.444455 7.930314 7.766712 4.747156 23 C 7.395596 5.195046 4.981769 14.530049 4.325591 24 C 2.451993 6.931052 8.879272 5.400051 5.563462 25 C 6.589833 1.328039 1.355423 12.326843 4.068480 26 C 3.742156 7.996949 9.859450 4.835612 6.806832 27 C 2.835486 6.962527 9.083666 4.836941 5.711503 28 C 4.878230 8.938108 10.892119 3.515161 7.933164 29 C 4.220057 8.021827 10.192477 3.515362 7.011798 30 C 5.078022 8.957040 11.053332 2.593034 8.031029 31 C 6.468525 10.128966 12.255573 1.169291 9.356528 32 H 3.324232 4.946408 5.916413 10.937594 2.137855 33 H 3.100755 2.718155 4.223939 9.635442 2.160940 34 H 4.053849 3.308714 3.924474 11.180992 2.202421 35 H 2.748632 5.342101 7.080084 9.266505 2.814870 36 H 4.022579 5.496111 6.755476 11.010352 2.758400 37 H 3.185462 6.415696 7.838252 10.018374 3.494471 38 H 3.844709 2.038049 4.126840 9.888477 1.933413 39 H 5.241817 3.565570 4.840800 11.544957 2.714131 40 H 7.613263 5.831113 5.189057 15.121823 4.720515 41 H 7.551185 5.205934 5.525512 13.997121 4.713091 42 H 6.470544 3.238572 2.155399 13.265286 3.897933 43 H 3.361379 7.264344 8.651087 7.726496 5.755019 44 H 7.319445 2.102247 2.148005 12.589149 4.909544 45 H 4.100724 8.255820 9.950408 5.638981 7.042292 46 H 2.457602 6.352096 8.514440 5.656303 4.991695 47 H 5.844515 9.815846 11.702734 3.496020 8.886746 48 H 4.851997 8.294304 10.526052 3.496104 7.386427 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456023 5.894903 4.266187 2.218537 19 C 4.456365 4.380814 2.452156 4.849725 5.839963 20 C 4.738198 4.807438 2.440928 4.651967 6.153349 21 C 4.798408 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629300 7.047412 5.294138 3.579479 25 C 5.597769 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681893 8.310133 6.608633 4.722099 27 C 5.223539 6.024160 7.124955 5.282936 4.129372 28 C 7.354531 7.856881 9.433623 7.668510 5.972019 29 C 6.587099 7.303741 8.403614 6.555107 5.513702 30 C 7.547082 8.138801 9.484079 7.653672 6.311992 31 C 8.918646 9.476171 10.789514 8.949959 7.718549 32 H 1.096073 2.804568 2.641997 2.152147 2.110166 33 H 2.852355 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738381 3.895142 2.130899 3.585314 4.907081 40 H 5.174514 5.056616 3.427929 5.639416 6.491372 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866759 3.709312 6.205279 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457935 4.455187 4.811633 7.233168 7.034611 45 H 6.338191 6.753939 8.535217 6.950275 4.843798 46 H 4.576507 5.518799 6.321878 4.472741 3.728925 47 H 8.292500 8.711049 10.397973 8.663971 6.866719 48 H 7.056637 7.811202 8.691445 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132819 6.915236 4.112019 4.747398 22 C 6.644241 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639545 1.387458 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147340 25 C 4.561354 4.133159 7.410139 5.151623 4.764447 26 C 9.121609 9.109674 2.503674 10.488016 10.479494 27 C 8.189525 7.618626 2.481668 9.477546 8.978176 28 C 10.332903 10.122515 3.772717 11.688856 11.501402 29 C 9.516758 8.798197 3.758763 10.787561 10.145736 30 C 10.519778 9.991709 4.270894 11.834504 11.358795 31 C 11.868973 11.216736 5.694625 13.168425 12.572308 32 H 2.771008 3.854334 4.307780 4.000758 4.827648 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202042 4.712419 4.239625 5.204925 35 H 4.546919 3.780459 4.080559 5.564569 4.938328 36 H 3.360267 2.960920 5.333394 4.143557 3.810359 37 H 4.562564 4.593469 4.286898 5.526246 5.547662 38 H 3.975307 2.859802 4.931767 5.023495 4.171705 39 H 3.352227 1.084794 6.559273 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304543 4.625574 7.149603 3.949610 5.126900 43 H 7.556700 8.270394 2.221127 8.909115 9.537269 44 H 5.442337 4.662471 8.145649 5.907555 5.177380 45 H 9.206428 9.464172 2.733837 10.581692 10.814136 46 H 7.460307 6.697843 2.672942 8.696707 8.036806 47 H 11.246462 11.135025 4.648315 12.614022 12.515303 48 H 9.887341 8.919511 4.628505 11.099327 10.227214 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715850 8.826914 0.000000 24 C 8.015676 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234158 0.000000 26 C 8.981400 3.011713 11.080040 1.404341 9.261848 27 C 8.359427 3.777737 9.799748 1.403848 8.266761 28 C 10.103769 4.394476 12.196941 2.426249 10.189297 29 C 9.553240 4.954471 11.041515 2.426297 9.290098 30 C 10.372547 5.211439 12.188592 2.807018 10.209948 31 C 11.645189 6.610796 13.462796 4.230760 11.347718 32 H 4.770001 4.221318 4.859739 5.680579 5.927198 33 H 3.262626 3.774058 6.107616 4.757475 3.892978 34 H 2.650980 4.422580 5.192514 6.020993 4.134866 35 H 6.310532 4.895822 5.697986 4.861720 6.502512 36 H 5.952620 5.809977 4.304385 6.361607 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742340 5.586284 5.068580 5.674461 3.229595 39 H 4.618486 7.203053 3.374069 7.385817 4.196535 40 H 4.577167 8.523344 2.162685 10.010632 5.859954 41 H 5.573529 9.382946 2.144536 9.808626 5.262130 42 H 1.081447 6.861781 4.813634 8.359139 3.148170 43 H 7.536194 1.080725 9.794389 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844126 1.080972 45 H 8.996187 2.704568 11.294480 2.164001 9.484766 46 H 7.834361 4.049564 8.919992 2.147520 7.655908 47 H 10.903335 5.051731 13.173585 3.409847 11.039519 48 H 9.984793 5.899787 11.222015 3.410148 9.529533 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384665 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069458 7.515550 8.390461 33 H 5.741059 5.209338 6.884890 6.446818 7.200031 34 H 6.968986 6.610290 8.231657 7.929724 8.666337 35 H 6.237944 4.591992 7.165652 5.782387 6.978711 36 H 7.689029 6.282067 8.735393 7.520615 8.669846 37 H 6.525646 5.380223 7.588826 6.625051 7.640023 38 H 6.927715 5.477791 7.828267 6.573602 7.680973 39 H 8.745038 7.051315 9.651848 8.141087 9.390685 40 H 11.157760 10.306814 12.405429 11.642964 12.637150 41 H 11.167967 9.505740 12.116072 10.595915 11.863548 42 H 9.267093 8.844342 10.465030 10.091686 10.850362 43 H 2.895434 4.318184 4.228777 5.310942 5.282413 44 H 9.871563 8.744931 10.700536 9.666194 10.613162 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873247 2.147882 3.409555 1.084962 2.157599 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525656 3.316514 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212492 3.060543 4.277595 4.711522 0.000000 36 H 9.939490 2.498364 4.737839 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867187 4.030567 2.555720 3.492005 3.459659 39 H 10.549101 4.303484 4.500032 4.654179 3.452648 40 H 13.996528 4.535662 6.139005 4.710074 6.449231 41 H 13.014383 5.802453 6.568517 6.208113 5.489295 42 H 12.167158 4.674465 3.657795 2.545815 6.692554 43 H 6.610311 5.158102 4.583007 5.177583 5.960976 44 H 11.668121 6.869326 4.780866 5.186826 7.116734 45 H 4.580516 6.830771 5.825698 6.881523 6.736958 46 H 4.595249 5.571589 4.830426 6.194141 3.668962 47 H 2.673512 8.947458 7.715790 9.021609 8.206357 48 H 2.673173 8.046935 7.012831 8.528808 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962744 4.801907 0.000000 39 H 3.104049 4.639252 2.387841 0.000000 40 H 4.960545 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500612 4.299698 42 H 6.162541 6.978821 4.552290 5.275181 4.177123 43 H 6.856770 5.698230 6.559154 8.254743 9.361434 44 H 7.136285 8.290829 3.751838 4.565414 6.644435 45 H 8.031277 6.813742 7.362312 9.210993 11.165102 46 H 5.407507 4.681461 4.687166 6.078937 9.574622 47 H 9.740698 8.542524 8.813428 10.690442 13.293834 48 H 7.737331 6.977526 6.755388 8.162068 12.009010 41 42 43 44 45 41 H 0.000000 42 H 6.042024 0.000000 43 H 10.422132 7.509671 0.000000 44 H 5.473252 4.164447 9.284218 0.000000 45 H 11.576961 9.168720 2.217595 10.168287 0.000000 46 H 8.515175 8.369235 4.798170 8.110258 4.296964 47 H 13.152769 11.223698 4.673011 11.555613 2.455545 48 H 10.572275 10.600297 6.336224 9.806972 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831146145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2872 1264. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000608 -0.000004493 -0.000002142 2 9 -0.000000399 -0.000003196 -0.000002506 3 9 0.000000446 0.000002269 -0.000003296 4 8 0.000000290 0.000002072 0.000000684 5 7 -0.000000328 -0.000001700 0.000003084 6 7 -0.000000057 -0.000000338 -0.000001174 7 7 -0.000000082 0.000000289 0.000004537 8 7 -0.000000359 -0.000001712 0.000005083 9 7 0.000000475 0.000003367 0.000003488 10 6 0.000000026 0.000000085 -0.000000441 11 6 -0.000000003 -0.000000500 -0.000002609 12 6 -0.000000344 -0.000001985 0.000001265 13 6 0.000000119 0.000000682 -0.000001212 14 6 0.000000349 0.000001607 -0.000004171 15 6 -0.000000171 -0.000001480 -0.000001944 16 6 -0.000000110 -0.000000973 -0.000002226 17 6 0.000000446 0.000002905 -0.000000998 18 6 -0.000000263 -0.000001696 -0.000000658 19 6 -0.000000007 -0.000000494 -0.000002959 20 6 0.000000535 0.000003465 -0.000001656 21 6 -0.000000476 -0.000002717 0.000003488 22 6 -0.000000580 -0.000004035 -0.000001032 23 6 0.000000332 0.000001747 -0.000002622 24 6 -0.000000085 -0.000000645 0.000000193 25 6 -0.000000133 0.000000180 0.000005610 26 6 -0.000000232 -0.000001977 0.000000766 27 6 0.000000322 0.000001774 0.000000502 28 6 -0.000000139 -0.000000944 0.000001386 29 6 0.000000546 0.000002805 0.000001545 30 6 0.000000283 0.000001460 0.000001882 31 6 -0.000000139 0.000002382 0.000002977 32 1 -0.000000184 -0.000001843 -0.000003591 33 1 -0.000000375 -0.000002100 0.000002086 34 1 -0.000000540 -0.000003610 0.000000394 35 1 0.000000525 0.000002960 -0.000003230 36 1 0.000000473 0.000002321 -0.000004700 37 1 0.000000321 0.000001159 -0.000005747 38 1 0.000000273 0.000002105 0.000002226 39 1 0.000000634 0.000004215 -0.000000231 40 1 -0.000000172 -0.000001834 -0.000003691 41 1 0.000000811 0.000005215 -0.000001465 42 1 -0.000000692 -0.000004265 0.000002477 43 1 -0.000000780 -0.000005458 -0.000000830 44 1 0.000000024 0.000001409 0.000006993 45 1 -0.000000602 -0.000003870 0.000000552 46 1 0.000000407 0.000002795 0.000000180 47 1 -0.000000399 -0.000002043 0.000002004 48 1 0.000000620 0.000004642 0.000001729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006993 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000037 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 44 Trust test= 0.00D+00 RLast= 8.93D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 0 0 0 Eigenvalues --- 0.00107 0.00221 0.00287 0.00475 0.00530 Eigenvalues --- 0.00565 0.00989 0.01327 0.01463 0.01509 Eigenvalues --- 0.01543 0.01804 0.01893 0.02031 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02154 0.02171 Eigenvalues --- 0.02174 0.02193 0.02208 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02268 0.02277 0.02357 Eigenvalues --- 0.02394 0.02464 0.02868 0.03826 0.03943 Eigenvalues --- 0.04578 0.04861 0.05058 0.05452 0.05636 Eigenvalues --- 0.05673 0.05898 0.06092 0.06259 0.07006 Eigenvalues --- 0.07774 0.08147 0.08304 0.09293 0.12366 Eigenvalues --- 0.14644 0.15722 0.15912 0.15988 0.15999 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16034 Eigenvalues --- 0.16047 0.16073 0.16099 0.16304 0.17347 Eigenvalues --- 0.17590 0.19395 0.19558 0.21496 0.22020 Eigenvalues --- 0.22567 0.23006 0.23379 0.23449 0.23852 Eigenvalues --- 0.24173 0.24275 0.24761 0.24942 0.24996 Eigenvalues --- 0.25040 0.25229 0.25688 0.26035 0.27153 Eigenvalues --- 0.27830 0.28398 0.29443 0.30353 0.30837 Eigenvalues --- 0.32307 0.33304 0.33783 0.34355 0.34373 Eigenvalues --- 0.34509 0.34572 0.34596 0.34835 0.35332 Eigenvalues --- 0.35376 0.35425 0.35470 0.35559 0.35651 Eigenvalues --- 0.35703 0.35817 0.35952 0.36070 0.36615 Eigenvalues --- 0.36837 0.41537 0.42069 0.42245 0.42356 Eigenvalues --- 0.43176 0.43928 0.45201 0.45267 0.45861 Eigenvalues --- 0.46717 0.47048 0.47144 0.47433 0.47703 Eigenvalues --- 0.48097 0.48304 0.49773 0.49911 0.50988 Eigenvalues --- 0.52249 0.53316 0.54631 0.55440 0.58927 Eigenvalues --- 0.62247 0.63324 1.22431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.32568308D-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= 1.07420134D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 -0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 -0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 -0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A22 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A26 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 -0.00000 0.00000 -0.00000 -0.00000 2.14108 A28 2.11251 0.00000 0.00000 0.00000 0.00000 2.11251 A29 2.02955 -0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A32 1.92747 0.00000 0.00000 -0.00000 -0.00000 1.92747 A33 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A40 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A41 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 -0.00000 0.00000 0.00000 0.00000 2.00094 A46 2.08128 0.00000 0.00000 -0.00000 -0.00000 2.08128 A47 2.20096 0.00000 0.00000 0.00000 0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 0.00000 0.00000 2.11310 A50 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A53 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A54 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A55 2.13616 0.00000 0.00000 0.00000 0.00000 2.13616 A56 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A58 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A59 2.25044 0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08443 -0.00000 0.00000 0.00000 0.00000 2.08443 A62 2.13043 0.00000 0.00000 0.00000 0.00000 2.13043 A63 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A64 2.09143 0.00000 0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A66 2.01609 -0.00000 0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 0.00000 0.00000 0.00000 0.00000 2.15176 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09723 0.00000 0.00000 -0.00000 -0.00000 2.09723 A71 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A72 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A73 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A74 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A75 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A76 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A77 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A78 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A79 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A80 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A81 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A82 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A83 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14171 A85 3.14211 0.00000 0.00000 -0.00000 -0.00000 3.14211 D1 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D2 -3.12823 -0.00000 0.00000 -0.00000 -0.00000 -3.12823 D3 -0.00655 0.00000 0.00000 -0.00000 -0.00000 -0.00655 D4 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D5 -2.87460 0.00000 0.00000 0.00000 0.00000 -2.87460 D6 -0.79951 0.00000 0.00000 0.00000 0.00000 -0.79951 D7 1.32431 -0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.00385 -0.00000 0.00000 -0.00000 -0.00000 3.00384 D9 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D10 -1.03696 0.00000 0.00000 0.00000 0.00000 -1.03696 D11 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D103 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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=-6.120419D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463334 2.590222 2 9 0 -3.559235 -1.032242 1.725580 3 9 0 -6.951386 -0.992167 -1.509283 4 8 0 -0.808943 0.390010 -1.203144 5 7 0 -2.248179 1.997367 0.860092 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025975 2.787793 -0.225281 8 7 0 -3.928460 3.412570 0.843222 9 7 0 8.788624 0.601334 -1.730256 10 6 0 -1.522583 -0.148614 -0.111016 11 6 0 -0.843423 -1.504852 0.246832 12 6 0 -1.420193 0.829669 1.081702 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975011 15 6 0 0.514968 -1.314130 0.856837 16 6 0 -3.938973 -0.816878 0.439992 17 6 0 -3.441785 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130733 20 6 0 -4.769499 -0.370993 -2.151256 21 6 0 -3.388886 2.375586 1.466477 22 6 0 2.413389 -1.098335 2.367220 23 6 0 -5.663615 -0.796056 -1.180320 24 6 0 3.994997 -0.576526 0.459341 25 6 0 -3.062770 3.616442 -0.179612 26 6 0 5.137467 -0.439739 1.264466 27 6 0 4.124789 -0.398463 -0.927107 28 6 0 6.368048 -0.137395 0.709301 29 6 0 5.351212 -0.096008 -1.494298 30 6 0 6.486147 0.037160 -0.679482 31 6 0 7.750336 0.347190 -1.256324 32 1 0 -1.484368 -1.973052 1.002712 33 1 0 -0.378954 1.148511 1.184840 34 1 0 -1.743000 0.371847 2.017644 35 1 0 -0.114834 -1.967038 -1.734305 36 1 0 -1.749477 -2.572389 -1.408166 37 1 0 -0.344342 -3.385411 -0.699416 38 1 0 -1.062431 1.327939 -1.271248 39 1 0 -2.720120 0.155201 -2.527648 40 1 0 -5.976211 -1.355164 0.885324 41 1 0 -5.111555 -0.201554 -3.165473 42 1 0 -3.769933 1.876585 2.347005 43 1 0 3.086804 -1.061550 3.211687 44 1 0 -3.185819 4.400340 -0.913684 45 1 0 5.065971 -0.571320 2.339736 46 1 0 3.243803 -0.501672 -1.551119 47 1 0 7.244011 -0.034491 1.340909 48 1 0 5.441027 0.039110 -2.567060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422812 0.000000 3 F 8.743196 4.687498 0.000000 4 O 4.502881 4.261963 6.303470 0.000000 5 N 4.898925 3.412692 6.055693 2.985287 0.000000 6 N 2.573682 5.379540 8.719004 3.124943 4.937532 7 N 5.808852 4.555152 6.340066 2.861249 1.360949 8 N 6.984106 4.546563 5.837300 4.801549 2.196913 9 N 9.350947 12.925981 15.822010 9.614354 11.422339 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128209 6.376049 2.386236 3.822953 12 C 3.503231 2.908057 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128359 6.376088 2.812892 5.003904 15 C 1.756516 4.175321 7.838918 2.983346 4.312888 16 C 5.204931 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754826 3.624875 18 C 2.543710 6.285946 9.968467 4.345194 5.724408 19 C 6.526274 2.340731 2.347198 4.869333 4.338715 20 C 7.363040 4.114832 2.357673 4.142950 4.586327 21 C 5.760773 3.421906 5.734834 4.210166 1.346093 22 C 1.710956 6.007355 10.135954 5.034490 5.795259 23 C 7.475525 3.595616 1.343515 4.997510 4.861244 24 C 3.976589 7.673165 11.129760 5.174543 6.764819 25 C 6.932886 5.048415 6.174839 4.066598 2.089484 26 C 4.689985 8.729050 12.415283 6.491331 7.787861 27 C 4.984894 8.153690 11.107344 5.003959 7.039091 28 C 6.064859 10.019207 13.529969 7.446126 8.878024 29 C 6.297766 9.520515 12.335203 6.186153 8.226549 30 C 6.765227 10.384490 13.502421 7.322367 9.083014 31 C 8.184376 11.777138 14.764772 8.559552 10.352420 32 H 2.793324 2.390133 6.095945 3.302432 4.045736 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436384 3.353546 2.058507 35 H 4.440150 4.970770 6.909375 2.513880 5.196015 36 H 4.847509 3.932893 5.437572 3.114875 5.126048 37 H 3.965921 4.664070 7.073651 3.837108 5.918696 38 H 5.100158 4.559108 6.333984 0.973964 2.529178 39 H 6.395385 4.494895 4.500793 2.337101 3.884982 40 H 6.946315 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765832 5.407342 42 H 5.630735 2.981918 5.763883 4.856020 2.131018 43 H 2.444739 6.810228 11.093135 6.064207 6.583997 44 H 7.886949 6.051289 6.604042 4.670768 3.130451 45 H 4.407689 8.659320 12.625725 6.927537 7.892040 46 H 4.925533 7.569649 10.207067 4.164245 6.497769 47 H 6.759200 10.856040 14.510343 8.455914 9.719121 48 H 7.127218 10.028922 12.480157 6.406678 8.643149 6 7 8 9 10 6 N 0.000000 7 N 5.278615 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619680 11.135578 13.275920 0.000000 10 C 3.257053 2.981434 4.402368 10.464480 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652323 2.430931 3.608276 10.591467 1.545994 13 C 4.679385 3.327900 4.134499 11.881994 1.529523 14 C 2.976088 5.405381 6.876974 10.040333 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547014 4.134707 4.248639 12.988957 2.566929 17 C 5.484115 3.634067 4.472934 12.254993 2.548076 18 C 1.377707 6.113934 7.898169 6.863908 4.426150 19 C 6.871680 5.021774 4.692795 14.276932 3.859007 20 C 6.819275 4.605891 4.897917 13.599461 3.841158 21 C 6.169117 2.211219 1.324735 12.714512 3.513283 22 C 2.318429 6.444456 7.930314 7.766711 4.747157 23 C 7.395596 5.195046 4.981769 14.530049 4.325591 24 C 2.451993 6.931050 8.879270 5.400050 5.563462 25 C 6.589831 1.328039 1.355423 12.326837 4.068479 26 C 3.742156 7.996950 9.859451 4.835612 6.806833 27 C 2.835486 6.962520 9.083659 4.836941 5.711501 28 C 4.878230 8.938108 10.892119 3.515160 7.933164 29 C 4.220057 8.021820 10.192469 3.515361 7.011796 30 C 5.078022 8.957036 11.053328 2.593033 8.031028 31 C 6.468525 10.128961 12.255567 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100753 2.718155 4.223939 9.635438 2.160940 34 H 4.053848 3.308714 3.924474 11.180989 2.202421 35 H 2.748632 5.342100 7.080083 9.266505 2.814870 36 H 4.022579 5.496110 6.755476 11.010352 2.758400 37 H 3.185463 6.415695 7.838252 10.018375 3.494471 38 H 3.844708 2.038047 4.126838 9.888474 1.933413 39 H 5.241819 3.565568 4.840796 11.544958 2.714131 40 H 7.613262 5.831115 5.189060 15.121822 4.720515 41 H 7.551187 5.205932 5.525508 13.997123 4.713092 42 H 6.470543 3.238572 2.155399 13.265281 3.897933 43 H 3.361379 7.264344 8.651087 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589143 4.909543 45 H 4.100724 8.255825 9.950413 5.638980 7.042294 46 H 2.457602 6.352085 8.514430 5.656302 4.991691 47 H 5.844515 9.815848 11.702736 3.496020 8.886748 48 H 4.851997 8.294293 10.526041 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500956 17 C 3.558520 3.649700 1.396586 3.588756 4.893768 18 C 3.667446 4.456022 5.894903 4.266187 2.218537 19 C 4.456364 4.380814 2.452156 4.849725 5.839962 20 C 4.738199 4.807437 2.440928 4.651969 6.153350 21 C 4.798408 2.532521 3.406629 5.984236 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076057 2.796134 5.168727 6.526354 24 C 4.931253 5.629299 7.047412 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503670 6.179399 26 C 6.159634 6.681894 8.310134 6.608632 4.722099 27 C 5.223539 6.024156 7.124954 5.282937 4.129372 28 C 7.354531 7.856881 9.433623 7.668510 5.972019 29 C 6.587099 7.303737 8.403613 6.555108 5.513702 30 C 7.547082 8.138799 9.484078 7.653672 6.311991 31 C 8.918645 9.476168 10.789513 8.949959 7.718548 32 H 1.096073 2.804569 2.641997 2.152147 2.110166 33 H 2.852354 1.093836 3.456277 4.182663 2.640318 34 H 2.732584 1.090777 2.895445 4.204902 3.047690 35 H 2.160871 4.177970 3.507361 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738383 3.895141 2.130899 3.585317 4.907083 40 H 5.174513 5.056616 3.427929 5.639416 6.491371 41 H 5.617772 5.720845 3.426245 5.351357 7.005324 42 H 4.940578 2.866759 3.709312 6.205280 5.546318 43 H 4.943032 5.331657 7.141329 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753943 8.535219 6.950274 4.843799 46 H 4.576507 5.518793 6.321876 4.472744 3.728925 47 H 8.292500 8.711050 10.397974 8.663970 6.866719 48 H 7.056636 7.811196 8.691443 6.854519 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652943 6.785303 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398248 4.132817 6.915235 4.112020 4.747397 22 C 6.644240 7.238613 1.376670 8.005040 8.517014 23 C 2.366482 2.386088 8.639545 1.387458 1.386664 24 C 7.937633 7.779130 1.463986 9.284299 9.147341 25 C 4.561355 4.133156 7.410137 5.151625 4.764445 26 C 9.121609 9.109676 2.503675 10.488016 10.479497 27 C 8.189523 7.618626 2.481668 9.477545 8.978176 28 C 10.332903 10.122517 3.772718 11.688856 11.501404 29 C 9.516756 8.798197 3.758763 10.787560 10.145737 30 C 10.519777 9.991710 4.270894 11.834503 11.358796 31 C 11.868971 11.216736 5.694624 13.168424 12.572309 32 H 2.771006 3.854334 4.307780 4.000757 4.827648 33 H 4.134161 4.467380 3.689338 5.458064 5.719730 34 H 2.953701 4.202041 4.712419 4.239624 5.204924 35 H 4.546919 3.780462 4.080559 5.564570 4.938331 36 H 3.360268 2.960922 5.333394 4.143558 3.810362 37 H 4.562563 4.593471 4.286898 5.526246 5.547664 38 H 3.975308 2.859803 4.931767 5.023496 4.171706 39 H 3.352227 1.084794 6.559275 3.870277 2.149070 40 H 2.153697 3.868231 8.676517 1.082756 3.412560 41 H 3.840957 2.165474 8.884218 3.401755 1.083674 42 H 3.304545 4.625573 7.149602 3.949612 5.126899 43 H 7.556699 8.270395 2.221127 8.909114 9.537270 44 H 5.442338 4.662468 8.145648 5.907557 5.177378 45 H 9.206429 9.464175 2.733837 10.581692 10.814139 46 H 7.460305 6.697842 2.672942 8.696706 8.036806 47 H 11.246462 11.135027 4.648315 12.614022 12.515305 48 H 9.887339 8.919510 4.628505 11.099326 10.227214 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715850 8.826914 0.000000 24 C 8.015674 2.532543 9.799259 0.000000 25 C 2.087027 7.661840 5.218807 8.234156 0.000000 26 C 8.981401 3.011713 11.080041 1.404341 9.261849 27 C 8.359421 3.777738 9.799748 1.403848 8.266754 28 C 10.103769 4.394477 12.196942 2.426249 10.189297 29 C 9.553234 4.954471 11.041515 2.426297 9.290090 30 C 10.372543 5.211439 12.188593 2.807018 10.209943 31 C 11.645184 6.610795 13.462795 4.230759 11.347713 32 H 4.770002 4.221318 4.859738 5.680579 5.927199 33 H 3.262626 3.774059 6.107615 4.757473 3.892978 34 H 2.650980 4.422580 5.192513 6.020991 4.134867 35 H 6.310532 4.895821 5.697988 4.861720 6.502511 36 H 5.952621 5.809977 4.304387 6.361607 6.444821 37 H 6.866545 4.715936 5.935545 5.297397 7.529010 38 H 3.742338 5.586285 5.068581 5.674461 3.229593 39 H 4.618484 7.203055 3.374069 7.385819 4.196531 40 H 4.577170 8.523342 2.162685 10.010631 5.859957 41 H 5.573527 9.382947 2.144536 9.808628 5.262127 42 H 1.081447 6.861781 4.813634 8.359138 3.148170 43 H 7.536194 1.080725 9.794388 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844123 1.080972 45 H 8.996191 2.704569 11.294482 2.164001 9.484772 46 H 7.834352 4.049564 8.919991 2.147520 7.655897 47 H 10.903337 5.051731 13.173587 3.409847 11.039521 48 H 9.984784 5.899787 11.222015 3.410148 9.529521 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069458 7.515551 8.390461 33 H 5.741060 5.209333 6.884890 6.446813 7.200028 34 H 6.968987 6.610287 8.231657 7.929720 8.666335 35 H 6.237944 4.591993 7.165651 5.782388 6.978711 36 H 7.689029 6.282068 8.735392 7.520616 8.669846 37 H 6.525645 5.380226 7.588825 6.625054 7.640024 38 H 6.927717 5.477787 7.828268 6.573598 7.680971 39 H 8.745042 7.051316 9.651851 8.141088 9.390687 40 H 11.157759 10.306813 12.405429 11.642962 12.637149 41 H 11.167970 9.505741 12.116075 10.595917 11.863550 42 H 9.267094 8.844337 10.465030 10.091680 10.850359 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871565 8.744923 10.700536 9.666186 10.613157 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159043 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525652 3.316514 0.000000 34 H 10.042057 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277594 4.711522 0.000000 36 H 9.939489 2.498364 4.737838 4.517161 1.773380 37 H 8.931196 2.488304 4.909996 4.843103 1.770721 38 H 8.867184 4.030567 2.555719 3.492005 3.459659 39 H 10.549103 4.303485 4.500032 4.654179 3.452652 40 H 13.996526 4.535660 6.139005 4.710073 6.449232 41 H 13.014385 5.802453 6.568517 6.208112 5.489299 42 H 12.167154 4.674467 3.657795 2.545815 6.692555 43 H 6.610311 5.158102 4.583007 5.177584 5.960976 44 H 11.668115 6.869326 4.780867 5.186826 7.116732 45 H 4.580516 6.830771 5.825702 6.881526 6.736957 46 H 4.595249 5.571590 4.830418 6.194135 3.668964 47 H 2.673511 8.947458 7.715792 9.021610 8.206356 48 H 2.673172 8.046935 7.012824 8.528802 5.965375 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962744 4.801908 0.000000 39 H 3.104051 4.639255 2.387842 0.000000 40 H 4.960545 6.192839 5.999590 4.952950 0.000000 41 H 4.473540 6.240570 4.724706 2.500612 4.299698 42 H 6.162543 6.978823 4.552289 5.275179 4.177126 43 H 6.856770 5.698229 6.559155 8.254745 9.361432 44 H 7.136284 8.290828 3.751836 4.565410 6.644438 45 H 8.031276 6.813739 7.362316 9.210997 11.165102 46 H 5.407509 4.681467 4.687159 6.078936 9.574621 47 H 9.740697 8.542523 8.813430 10.690445 13.293833 48 H 7.737332 6.977530 6.755381 8.162068 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422133 7.509671 0.000000 44 H 5.473248 4.164447 9.284219 0.000000 45 H 11.576964 9.168724 2.217595 10.168293 0.000000 46 H 8.515176 8.369228 4.798170 8.110246 4.296964 47 H 13.152772 11.223699 4.673011 11.555616 2.455545 48 H 10.572275 10.600290 6.336224 9.806959 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831976996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3171 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1360 787. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000609 -0.000004478 -0.000002136 2 9 -0.000000407 -0.000003174 -0.000002473 3 9 0.000000464 0.000002272 -0.000003299 4 8 0.000000281 0.000001949 0.000000651 5 7 -0.000000344 -0.000001574 0.000003119 6 7 0.000000002 -0.000000279 -0.000001173 7 7 -0.000000062 0.000000199 0.000004522 8 7 -0.000000402 -0.000001642 0.000005118 9 7 0.000000367 0.000003344 0.000003516 10 6 0.000000055 0.000000098 -0.000000437 11 6 -0.000000008 -0.000000501 -0.000002632 12 6 -0.000000330 -0.000001930 0.000001276 13 6 0.000000181 0.000000653 -0.000001231 14 6 0.000000353 0.000001622 -0.000004168 15 6 -0.000000165 -0.000001514 -0.000001919 16 6 -0.000000161 -0.000000998 -0.000002231 17 6 0.000000453 0.000002908 -0.000001009 18 6 -0.000000234 -0.000001718 -0.000000661 19 6 0.000000004 -0.000000486 -0.000002981 20 6 0.000000513 0.000003461 -0.000001654 21 6 -0.000000450 -0.000002755 0.000003365 22 6 -0.000000592 -0.000004031 -0.000001068 23 6 0.000000329 0.000001747 -0.000002597 24 6 -0.000000145 -0.000000651 0.000000140 25 6 -0.000000156 0.000000142 0.000005712 26 6 -0.000000381 -0.000002019 0.000000825 27 6 0.000000244 0.000001754 0.000000599 28 6 -0.000000150 -0.000000986 0.000001698 29 6 0.000000237 0.000002769 0.000001397 30 6 0.000000088 0.000001418 0.000001902 31 6 0.000000543 0.000002542 0.000002721 32 1 -0.000000182 -0.000001839 -0.000003596 33 1 -0.000000362 -0.000002117 0.000002100 34 1 -0.000000551 -0.000003603 0.000000396 35 1 0.000000525 0.000002963 -0.000003233 36 1 0.000000455 0.000002323 -0.000004704 37 1 0.000000320 0.000001158 -0.000005746 38 1 0.000000240 0.000002130 0.000002228 39 1 0.000000653 0.000004227 -0.000000239 40 1 -0.000000165 -0.000001833 -0.000003689 41 1 0.000000823 0.000005217 -0.000001463 42 1 -0.000000703 -0.000004269 0.000002474 43 1 -0.000000792 -0.000005458 -0.000000841 44 1 0.000000030 0.000001401 0.000007004 45 1 -0.000000583 -0.000003857 0.000000532 46 1 0.000000433 0.000002792 0.000000188 47 1 -0.000000320 -0.000002028 0.000002034 48 1 0.000000663 0.000004652 0.000001660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007004 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000024 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 45 Trust test= 0.00D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00288 0.00475 0.00530 Eigenvalues --- 0.00566 0.00989 0.01327 0.01464 0.01509 Eigenvalues --- 0.01541 0.01804 0.01893 0.02031 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02154 0.02171 Eigenvalues --- 0.02174 0.02194 0.02208 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02268 0.02277 0.02358 Eigenvalues --- 0.02393 0.02464 0.02865 0.03835 0.03949 Eigenvalues --- 0.04585 0.04860 0.05059 0.05453 0.05636 Eigenvalues --- 0.05673 0.05900 0.06100 0.06262 0.07007 Eigenvalues --- 0.07769 0.08157 0.08305 0.09294 0.12369 Eigenvalues --- 0.14638 0.15723 0.15914 0.15988 0.15999 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16034 Eigenvalues --- 0.16048 0.16074 0.16098 0.16305 0.17347 Eigenvalues --- 0.17589 0.19396 0.19557 0.21498 0.22020 Eigenvalues --- 0.22567 0.23019 0.23382 0.23449 0.23854 Eigenvalues --- 0.24173 0.24278 0.24758 0.24944 0.24995 Eigenvalues --- 0.25041 0.25235 0.25688 0.26035 0.27169 Eigenvalues --- 0.27815 0.28385 0.29433 0.30347 0.30836 Eigenvalues --- 0.32305 0.33300 0.33786 0.34367 0.34371 Eigenvalues --- 0.34510 0.34571 0.34602 0.34833 0.35328 Eigenvalues --- 0.35375 0.35437 0.35470 0.35558 0.35651 Eigenvalues --- 0.35694 0.35813 0.35953 0.36064 0.36616 Eigenvalues --- 0.36850 0.41535 0.42154 0.42258 0.42372 Eigenvalues --- 0.43187 0.43926 0.45217 0.45241 0.45845 Eigenvalues --- 0.46714 0.47038 0.47137 0.47426 0.47702 Eigenvalues --- 0.48099 0.48309 0.49810 0.49918 0.50977 Eigenvalues --- 0.52244 0.53326 0.54636 0.55455 0.58929 Eigenvalues --- 0.62256 0.63308 1.22467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.18162747D-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= 1.07335591D-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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 -0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 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R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.663817D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463332 2.590222 2 9 0 -3.559237 -1.032240 1.725580 3 9 0 -6.951384 -0.992167 -1.509288 4 8 0 -0.808943 0.390011 -1.203142 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787794 -0.225277 8 7 0 -3.928463 3.412568 0.843226 9 7 0 8.788625 0.601330 -1.730259 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439991 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026810 0.130730 20 6 0 -4.769496 -0.370993 -2.151258 21 6 0 -3.388889 2.375584 1.466480 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179607 26 6 0 5.137467 -0.439735 1.264466 27 6 0 4.124790 -0.398468 -0.927108 28 6 0 6.368048 -0.137392 0.709300 29 6 0 5.351212 -0.096014 -1.494300 30 6 0 6.486147 0.037158 -0.679483 31 6 0 7.750337 0.347187 -1.256327 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378955 1.148512 1.184842 34 1 0 -1.743001 0.371846 2.017646 35 1 0 -0.114834 -1.967037 -1.734305 36 1 0 -1.749477 -2.572388 -1.408165 37 1 0 -0.344341 -3.385410 -0.699416 38 1 0 -1.062431 1.327940 -1.271246 39 1 0 -2.720117 0.155200 -2.527648 40 1 0 -5.976212 -1.355163 0.885321 41 1 0 -5.111551 -0.201555 -3.165476 42 1 0 -3.769936 1.876581 2.347007 43 1 0 3.086805 -1.061548 3.211687 44 1 0 -3.185821 4.400342 -0.913678 45 1 0 5.065971 -0.571312 2.339736 46 1 0 3.243804 -0.501680 -1.551120 47 1 0 7.244011 -0.034485 1.340908 48 1 0 5.441028 0.039100 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412689 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937533 7 N 5.808851 4.555150 6.340066 2.861251 1.360949 8 N 6.984106 4.546558 5.837300 4.801550 2.196913 9 N 9.350947 12.925984 15.822008 9.614354 11.422343 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405712 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128360 6.376087 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285949 9.968466 4.345193 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363040 4.114832 2.357673 4.142950 4.586328 21 C 5.760772 3.421902 5.734833 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034489 5.795259 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174542 6.764822 25 C 6.932885 5.048411 6.174839 4.066599 2.089484 26 C 4.689985 8.729052 12.415282 6.491329 7.787861 27 C 4.984894 8.153692 11.107343 5.003960 7.039097 28 C 6.064859 10.019210 13.529968 7.446125 8.878025 29 C 6.297766 9.520518 12.335202 6.186154 8.226554 30 C 6.765228 10.384493 13.502420 7.322367 9.083018 31 C 8.184376 11.777141 14.764771 8.559552 10.352424 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909372 2.513880 5.196015 36 H 4.847509 3.932893 5.437569 3.114876 5.126048 37 H 3.965921 4.664072 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333982 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337100 3.884984 40 H 6.946317 2.579163 2.610916 5.840204 5.013812 41 H 8.316083 5.198283 2.598656 4.765831 5.407344 42 H 5.630734 2.981913 5.763882 4.856020 2.131017 43 H 2.444739 6.810231 11.093136 6.064205 6.583997 44 H 7.886948 6.051286 6.604042 4.670770 3.130451 45 H 4.407689 8.659322 12.625725 6.927534 7.892038 46 H 4.925533 7.569652 10.207066 4.164248 6.497776 47 H 6.759200 10.856042 14.510342 8.455912 9.719121 48 H 7.127218 10.028924 12.480156 6.406680 8.643156 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619681 11.135582 13.275926 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591470 1.545994 13 C 4.679385 3.327900 4.134500 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040333 2.541309 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484114 3.634069 4.472936 12.254992 2.548076 18 C 1.377707 6.113935 7.898170 6.863909 4.426149 19 C 6.871680 5.021772 4.692793 14.276932 3.859007 20 C 6.819274 4.605892 4.897919 13.599459 3.841157 21 C 6.169118 2.211219 1.324735 12.714517 3.513283 22 C 2.318429 6.444455 7.930315 7.766712 4.747157 23 C 7.395596 5.195045 4.981769 14.530048 4.325591 24 C 2.451993 6.931053 8.879273 5.400051 5.563462 25 C 6.589833 1.328039 1.355423 12.326842 4.068480 26 C 3.742156 7.996950 9.859451 4.835612 6.806832 27 C 2.835486 6.962526 9.083665 4.836941 5.711502 28 C 4.878230 8.938109 10.892121 3.515160 7.933164 29 C 4.220057 8.021826 10.192475 3.515362 7.011798 30 C 5.078022 8.957040 11.053332 2.593033 8.031029 31 C 6.468525 10.128965 12.255573 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100755 2.718155 4.223940 9.635442 2.160940 34 H 4.053849 3.308714 3.924474 11.180992 2.202421 35 H 2.748632 5.342102 7.080084 9.266505 2.814870 36 H 4.022579 5.496111 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844708 2.038049 4.126840 9.888476 1.933413 39 H 5.241816 3.565571 4.840800 11.544955 2.714131 40 H 7.613263 5.831113 5.189057 15.121823 4.720515 41 H 7.551185 5.205934 5.525511 13.997120 4.713092 42 H 6.470544 3.238572 2.155399 13.265286 3.897932 43 H 3.361379 7.264344 8.651087 7.726496 5.755020 44 H 7.319445 2.102247 2.148005 12.589148 4.909544 45 H 4.100724 8.255822 9.950411 5.638981 7.042293 46 H 2.457602 6.352094 8.514438 5.656302 4.991694 47 H 5.844515 9.815848 11.702737 3.496020 8.886747 48 H 4.851997 8.294302 10.526050 3.496104 7.386426 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839963 20 C 4.738198 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681894 8.310133 6.608633 4.722099 27 C 5.223539 6.024159 7.124955 5.282936 4.129372 28 C 7.354531 7.856882 9.433623 7.668510 5.972019 29 C 6.587099 7.303741 8.403614 6.555107 5.513702 30 C 7.547082 8.138801 9.484078 7.653672 6.311991 31 C 8.918645 9.476171 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852355 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228696 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738381 3.895142 2.130899 3.585314 4.907081 40 H 5.174514 5.056616 3.427929 5.639416 6.491372 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866758 3.709312 6.205278 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457935 4.455187 4.811632 7.233168 7.034611 45 H 6.338191 6.753941 8.535218 6.950275 4.843799 46 H 4.576507 5.518798 6.321877 4.472742 3.728925 47 H 8.292500 8.711050 10.397973 8.663970 6.866719 48 H 7.056636 7.811201 8.691443 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132818 6.915237 4.112018 4.747398 22 C 6.644242 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937634 7.779128 1.463986 9.284299 9.147339 25 C 4.561353 4.133158 7.410139 5.151623 4.764446 26 C 9.121610 9.109674 2.503675 10.488017 10.479495 27 C 8.189524 7.618625 2.481668 9.477545 8.978175 28 C 10.332904 10.122515 3.772718 11.688856 11.501401 29 C 9.516757 8.798196 3.758763 10.787561 10.145735 30 C 10.519778 9.991708 4.270894 11.834503 11.358794 31 C 11.868972 11.216735 5.694624 13.168425 12.572307 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202042 4.712420 4.239625 5.204925 35 H 4.546919 3.780459 4.080559 5.564569 4.938328 36 H 3.360267 2.960920 5.333394 4.143557 3.810359 37 H 4.562564 4.593469 4.286898 5.526246 5.547661 38 H 3.975307 2.859802 4.931767 5.023495 4.171705 39 H 3.352227 1.084794 6.559272 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304542 4.625574 7.149603 3.949610 5.126899 43 H 7.556700 8.270394 2.221127 8.909116 9.537269 44 H 5.442336 4.662471 8.145649 5.907555 5.177380 45 H 9.206430 9.464173 2.733837 10.581693 10.814137 46 H 7.460306 6.697841 2.672942 8.696706 8.036804 47 H 11.246463 11.135025 4.648315 12.614023 12.515303 48 H 9.887340 8.919509 4.628505 11.099326 10.227212 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715849 8.826914 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234158 0.000000 26 C 8.981402 3.011713 11.080040 1.404342 9.261849 27 C 8.359426 3.777738 9.799747 1.403848 8.266760 28 C 10.103771 4.394477 12.196941 2.426249 10.189298 29 C 9.553239 4.954471 11.041514 2.426297 9.290096 30 C 10.372547 5.211439 12.188592 2.807018 10.209947 31 C 11.645189 6.610796 13.462795 4.230760 11.347718 32 H 4.770001 4.221318 4.859739 5.680579 5.927198 33 H 3.262626 3.774059 6.107616 4.757475 3.892978 34 H 2.650980 4.422580 5.192515 6.020993 4.134866 35 H 6.310532 4.895821 5.697986 4.861720 6.502512 36 H 5.952620 5.809977 4.304385 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586284 5.068580 5.674461 3.229595 39 H 4.618486 7.203053 3.374069 7.385816 4.196535 40 H 4.577167 8.523345 2.162685 10.010632 5.859954 41 H 5.573528 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861782 4.813633 8.359140 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844126 1.080972 45 H 8.996189 2.704569 11.294481 2.164001 9.484769 46 H 7.834359 4.049564 8.919991 2.147520 7.655906 47 H 10.903337 5.051731 13.173586 3.409847 11.039521 48 H 9.984791 5.899787 11.222014 3.410148 9.529530 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741061 5.209338 6.884891 6.446818 7.200031 34 H 6.968987 6.610290 8.231659 7.929724 8.666337 35 H 6.237944 4.591992 7.165652 5.782387 6.978711 36 H 7.689029 6.282067 8.735392 7.520615 8.669846 37 H 6.525646 5.380224 7.588825 6.625051 7.640023 38 H 6.927716 5.477790 7.828268 6.573600 7.680973 39 H 8.745038 7.051314 9.651848 8.141085 9.390684 40 H 11.157760 10.306814 12.405430 11.642963 12.637150 41 H 11.167967 9.505739 12.116072 10.595914 11.863547 42 H 9.267095 8.844342 10.465032 10.091685 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871564 8.744930 10.700537 9.666193 10.613162 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873247 2.147882 3.409555 1.084962 2.157599 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525656 3.316514 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867186 4.030567 2.555720 3.492005 3.459659 39 H 10.549100 4.303485 4.500032 4.654180 3.452648 40 H 13.996528 4.535662 6.139005 4.710074 6.449231 41 H 13.014382 5.802453 6.568517 6.208113 5.489295 42 H 12.167159 4.674464 3.657795 2.545815 6.692554 43 H 6.610311 5.158102 4.583007 5.177584 5.960976 44 H 11.668120 6.869326 4.780867 5.186826 7.116734 45 H 4.580516 6.830771 5.825700 6.881525 6.736958 46 H 4.595249 5.571590 4.830425 6.194140 3.668962 47 H 2.673512 8.947458 7.715792 9.021611 8.206357 48 H 2.673172 8.046935 7.012830 8.528807 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962744 4.801908 0.000000 39 H 3.104049 4.639252 2.387841 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500612 4.299698 42 H 6.162540 6.978821 4.552290 5.275181 4.177122 43 H 6.856770 5.698230 6.559154 8.254743 9.361435 44 H 7.136285 8.290829 3.751838 4.565414 6.644434 45 H 8.031277 6.813741 7.362313 9.210994 11.165104 46 H 5.407507 4.681463 4.687164 6.078935 9.574622 47 H 9.740697 8.542524 8.813429 10.690442 13.293835 48 H 7.737331 6.977527 6.755385 8.162066 12.009009 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422132 7.509672 0.000000 44 H 5.473251 4.164447 9.284219 0.000000 45 H 11.576961 9.168723 2.217595 10.168289 0.000000 46 H 8.515174 8.369234 4.798170 8.110255 4.296964 47 H 13.152769 11.223700 4.673012 11.555615 2.455545 48 H 10.572273 10.600296 6.336224 9.806969 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831390316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2646 2160. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000599 -0.000004491 -0.000002146 2 9 -0.000000391 -0.000003196 -0.000002493 3 9 0.000000439 0.000002268 -0.000003302 4 8 0.000000286 0.000002059 0.000000684 5 7 -0.000000356 -0.000001665 0.000003085 6 7 -0.000000032 -0.000000334 -0.000001168 7 7 -0.000000054 0.000000272 0.000004522 8 7 -0.000000368 -0.000001700 0.000005086 9 7 0.000000437 0.000003357 0.000003505 10 6 0.000000019 0.000000084 -0.000000446 11 6 -0.000000008 -0.000000502 -0.000002614 12 6 -0.000000350 -0.000001970 0.000001260 13 6 0.000000129 0.000000677 -0.000001195 14 6 0.000000348 0.000001609 -0.000004171 15 6 -0.000000183 -0.000001483 -0.000001936 16 6 -0.000000113 -0.000000969 -0.000002254 17 6 0.000000445 0.000002907 -0.000001004 18 6 -0.000000238 -0.000001693 -0.000000639 19 6 0.000000005 -0.000000494 -0.000002952 20 6 0.000000549 0.000003469 -0.000001662 21 6 -0.000000452 -0.000002747 0.000003487 22 6 -0.000000584 -0.000004033 -0.000001054 23 6 0.000000312 0.000001743 -0.000002619 24 6 -0.000000102 -0.000000648 0.000000187 25 6 -0.000000139 0.000000176 0.000005624 26 6 -0.000000283 -0.000001987 0.000000780 27 6 0.000000292 0.000001761 0.000000552 28 6 -0.000000158 -0.000000959 0.000001510 29 6 0.000000441 0.000002789 0.000001480 30 6 0.000000205 0.000001442 0.000001911 31 6 0.000000109 0.000002443 0.000002869 32 1 -0.000000185 -0.000001841 -0.000003593 33 1 -0.000000374 -0.000002098 0.000002087 34 1 -0.000000538 -0.000003617 0.000000394 35 1 0.000000524 0.000002960 -0.000003231 36 1 0.000000474 0.000002322 -0.000004699 37 1 0.000000322 0.000001159 -0.000005747 38 1 0.000000271 0.000002109 0.000002230 39 1 0.000000631 0.000004212 -0.000000226 40 1 -0.000000174 -0.000001836 -0.000003682 41 1 0.000000817 0.000005216 -0.000001467 42 1 -0.000000700 -0.000004260 0.000002482 43 1 -0.000000782 -0.000005458 -0.000000838 44 1 0.000000027 0.000001406 0.000006993 45 1 -0.000000591 -0.000003865 0.000000530 46 1 0.000000407 0.000002796 0.000000175 47 1 -0.000000378 -0.000002041 0.000002010 48 1 0.000000642 0.000004650 0.000001694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006993 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000019 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 46 Trust test= 0.00D+00 RLast= 8.89D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00220 0.00288 0.00476 0.00530 Eigenvalues --- 0.00564 0.00989 0.01327 0.01464 0.01508 Eigenvalues --- 0.01541 0.01804 0.01894 0.02031 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02155 0.02171 Eigenvalues --- 0.02174 0.02193 0.02208 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02268 0.02277 0.02357 Eigenvalues --- 0.02393 0.02465 0.02868 0.03841 0.03950 Eigenvalues --- 0.04589 0.04862 0.05058 0.05454 0.05636 Eigenvalues --- 0.05674 0.05901 0.06108 0.06264 0.07009 Eigenvalues --- 0.07780 0.08156 0.08306 0.09294 0.12370 Eigenvalues --- 0.14643 0.15722 0.15911 0.15988 0.15999 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16035 Eigenvalues --- 0.16048 0.16075 0.16098 0.16308 0.17351 Eigenvalues --- 0.17592 0.19400 0.19555 0.21474 0.22017 Eigenvalues --- 0.22567 0.23011 0.23382 0.23450 0.23851 Eigenvalues --- 0.24173 0.24282 0.24754 0.24946 0.24994 Eigenvalues --- 0.25043 0.25238 0.25691 0.26037 0.27156 Eigenvalues --- 0.27796 0.28423 0.29446 0.30355 0.30823 Eigenvalues --- 0.32305 0.33285 0.33788 0.34367 0.34370 Eigenvalues --- 0.34509 0.34571 0.34603 0.34832 0.35328 Eigenvalues --- 0.35375 0.35435 0.35471 0.35558 0.35652 Eigenvalues --- 0.35690 0.35815 0.35954 0.36066 0.36611 Eigenvalues --- 0.36859 0.41538 0.42154 0.42229 0.42388 Eigenvalues --- 0.43190 0.43926 0.45219 0.45262 0.45842 Eigenvalues --- 0.46723 0.47043 0.47137 0.47425 0.47688 Eigenvalues --- 0.48100 0.48313 0.49839 0.49908 0.50995 Eigenvalues --- 0.52249 0.53328 0.54629 0.55462 0.58926 Eigenvalues --- 0.62265 0.63307 1.22467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.73624275D-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= 1.07385890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000248 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 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-0.00111 D103 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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=-2.513455D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463333 2.590222 2 9 0 -3.559235 -1.032242 1.725580 3 9 0 -6.951386 -0.992167 -1.509285 4 8 0 -0.808943 0.390010 -1.203143 5 7 0 -2.248179 1.997367 0.860093 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025975 2.787793 -0.225280 8 7 0 -3.928461 3.412570 0.843223 9 7 0 8.788624 0.601333 -1.730257 10 6 0 -1.522583 -0.148614 -0.111015 11 6 0 -0.843423 -1.504852 0.246832 12 6 0 -1.420193 0.829669 1.081702 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975011 15 6 0 0.514968 -1.314130 0.856837 16 6 0 -3.938973 -0.816878 0.439992 17 6 0 -3.441784 -0.172457 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130732 20 6 0 -4.769498 -0.370992 -2.151256 21 6 0 -3.388887 2.375585 1.466478 22 6 0 2.413389 -1.098335 2.367220 23 6 0 -5.663614 -0.796056 -1.180321 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062770 3.616442 -0.179611 26 6 0 5.137467 -0.439738 1.264466 27 6 0 4.124790 -0.398464 -0.927107 28 6 0 6.368048 -0.137394 0.709301 29 6 0 5.351212 -0.096009 -1.494298 30 6 0 6.486147 0.037160 -0.679482 31 6 0 7.750336 0.347189 -1.256325 32 1 0 -1.484368 -1.973052 1.002713 33 1 0 -0.378954 1.148511 1.184840 34 1 0 -1.743000 0.371847 2.017645 35 1 0 -0.114834 -1.967038 -1.734305 36 1 0 -1.749477 -2.572389 -1.408166 37 1 0 -0.344342 -3.385411 -0.699416 38 1 0 -1.062431 1.327940 -1.271247 39 1 0 -2.720119 0.155201 -2.527648 40 1 0 -5.976211 -1.355164 0.885323 41 1 0 -5.111554 -0.201553 -3.165473 42 1 0 -3.769934 1.876584 2.347005 43 1 0 3.086804 -1.061550 3.211687 44 1 0 -3.185819 4.400341 -0.913682 45 1 0 5.065971 -0.571318 2.339736 46 1 0 3.243803 -0.501674 -1.551119 47 1 0 7.244011 -0.034489 1.340908 48 1 0 5.441027 0.039107 -2.567060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422813 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898925 3.412692 6.055693 2.985287 0.000000 6 N 2.573682 5.379541 8.719003 3.124943 4.937532 7 N 5.808851 4.555152 6.340066 2.861249 1.360949 8 N 6.984106 4.546562 5.837300 4.801549 2.196913 9 N 9.350947 12.925982 15.822009 9.614354 11.422340 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128209 6.376049 2.386236 3.822953 12 C 3.503230 2.908057 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128358 6.376088 2.812892 5.003904 15 C 1.756516 4.175321 7.838918 2.983346 4.312889 16 C 5.204932 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754826 3.624875 18 C 2.543710 6.285947 9.968467 4.345193 5.724409 19 C 6.526274 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357673 4.142950 4.586327 21 C 5.760772 3.421906 5.734833 4.210166 1.346093 22 C 1.710956 6.007355 10.135954 5.034490 5.795259 23 C 7.475525 3.595616 1.343515 4.997510 4.861244 24 C 3.976589 7.673166 11.129760 5.174542 6.764820 25 C 6.932886 5.048414 6.174839 4.066598 2.089484 26 C 4.689985 8.729050 12.415282 6.491330 7.787861 27 C 4.984894 8.153690 11.107343 5.003959 7.039093 28 C 6.064859 10.019208 13.529969 7.446126 8.878024 29 C 6.297766 9.520515 12.335203 6.186153 8.226550 30 C 6.765227 10.384491 13.502421 7.322367 9.083015 31 C 8.184376 11.777139 14.764772 8.559551 10.352421 32 H 2.793324 2.390133 6.095945 3.302432 4.045736 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436384 3.353546 2.058507 35 H 4.440150 4.970770 6.909374 2.513881 5.196015 36 H 4.847509 3.932892 5.437571 3.114875 5.126048 37 H 3.965921 4.664070 7.073651 3.837108 5.918696 38 H 5.100158 4.559108 6.333984 0.973964 2.529178 39 H 6.395385 4.494895 4.500793 2.337101 3.884982 40 H 6.946315 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765832 5.407342 42 H 5.630735 2.981918 5.763883 4.856020 2.131018 43 H 2.444739 6.810229 11.093135 6.064206 6.583997 44 H 7.886949 6.051289 6.604042 4.670768 3.130452 45 H 4.407689 8.659320 12.625725 6.927536 7.892039 46 H 4.925533 7.569650 10.207067 4.164246 6.497771 47 H 6.759200 10.856041 14.510343 8.455913 9.719121 48 H 7.127218 10.028922 12.480157 6.406679 8.643151 6 7 8 9 10 6 N 0.000000 7 N 5.278615 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619680 11.135579 13.275921 0.000000 10 C 3.257053 2.981434 4.402368 10.464480 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652324 2.430931 3.608276 10.591468 1.545994 13 C 4.679385 3.327900 4.134499 11.881994 1.529524 14 C 2.976088 5.405381 6.876974 10.040333 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547014 4.134707 4.248639 12.988958 2.566929 17 C 5.484115 3.634067 4.472934 12.254993 2.548076 18 C 1.377707 6.113934 7.898169 6.863909 4.426150 19 C 6.871680 5.021774 4.692795 14.276932 3.859007 20 C 6.819275 4.605891 4.897917 13.599461 3.841158 21 C 6.169117 2.211219 1.324735 12.714514 3.513283 22 C 2.318429 6.444455 7.930314 7.766711 4.747157 23 C 7.395596 5.195046 4.981769 14.530049 4.325591 24 C 2.451993 6.931051 8.879270 5.400050 5.563462 25 C 6.589832 1.328039 1.355423 12.326838 4.068479 26 C 3.742156 7.996950 9.859451 4.835612 6.806833 27 C 2.835486 6.962521 9.083661 4.836941 5.711501 28 C 4.878230 8.938108 10.892119 3.515160 7.933164 29 C 4.220057 8.021821 10.192470 3.515362 7.011797 30 C 5.078022 8.957036 11.053329 2.593033 8.031028 31 C 6.468525 10.128961 12.255568 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100753 2.718155 4.223939 9.635439 2.160940 34 H 4.053849 3.308714 3.924474 11.180990 2.202421 35 H 2.748632 5.342100 7.080083 9.266505 2.814870 36 H 4.022579 5.496110 6.755476 11.010351 2.758400 37 H 3.185462 6.415695 7.838251 10.018374 3.494471 38 H 3.844708 2.038047 4.126838 9.888474 1.933413 39 H 5.241819 3.565568 4.840796 11.544957 2.714131 40 H 7.613262 5.831115 5.189060 15.121822 4.720515 41 H 7.551187 5.205932 5.525508 13.997122 4.713092 42 H 6.470543 3.238572 2.155399 13.265282 3.897933 43 H 3.361379 7.264344 8.651087 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589143 4.909543 45 H 4.100724 8.255824 9.950413 5.638980 7.042294 46 H 2.457602 6.352087 8.514432 5.656302 4.991692 47 H 5.844515 9.815848 11.702736 3.496020 8.886747 48 H 4.851997 8.294295 10.526043 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500956 17 C 3.558520 3.649700 1.396586 3.588756 4.893768 18 C 3.667446 4.456022 5.894903 4.266187 2.218537 19 C 4.456364 4.380814 2.452156 4.849725 5.839963 20 C 4.738199 4.807437 2.440928 4.651969 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076057 2.796134 5.168727 6.526354 24 C 4.931253 5.629299 7.047412 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503670 6.179399 26 C 6.159634 6.681894 8.310134 6.608632 4.722099 27 C 5.223539 6.024157 7.124954 5.282937 4.129372 28 C 7.354531 7.856882 9.433623 7.668510 5.972019 29 C 6.587099 7.303738 8.403613 6.555108 5.513702 30 C 7.547082 8.138799 9.484078 7.653672 6.311991 31 C 8.918645 9.476168 10.789513 8.949959 7.718548 32 H 1.096073 2.804569 2.641997 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895445 4.204901 3.047690 35 H 2.160871 4.177970 3.507361 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738383 3.895141 2.130899 3.585317 4.907083 40 H 5.174513 5.056616 3.427929 5.639416 6.491371 41 H 5.617772 5.720845 3.426245 5.351356 7.005324 42 H 4.940578 2.866759 3.709312 6.205279 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753942 8.535219 6.950274 4.843799 46 H 4.576507 5.518794 6.321876 4.472744 3.728925 47 H 8.292500 8.711050 10.397974 8.663970 6.866719 48 H 7.056636 7.811197 8.691443 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652943 6.785302 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398248 4.132817 6.915236 4.112020 4.747396 22 C 6.644240 7.238613 1.376670 8.005041 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779130 1.463986 9.284299 9.147341 25 C 4.561355 4.133156 7.410138 5.151625 4.764445 26 C 9.121609 9.109676 2.503675 10.488017 10.479496 27 C 8.189523 7.618626 2.481668 9.477545 8.978176 28 C 10.332903 10.122517 3.772718 11.688856 11.501403 29 C 9.516757 8.798197 3.758763 10.787560 10.145737 30 C 10.519778 9.991710 4.270894 11.834503 11.358796 31 C 11.868971 11.216736 5.694624 13.168424 12.572308 32 H 2.771007 3.854334 4.307780 4.000757 4.827649 33 H 4.134161 4.467380 3.689339 5.458064 5.719730 34 H 2.953701 4.202041 4.712419 4.239624 5.204924 35 H 4.546919 3.780462 4.080559 5.564570 4.938330 36 H 3.360267 2.960922 5.333394 4.143558 3.810361 37 H 4.562563 4.593471 4.286898 5.526246 5.547663 38 H 3.975308 2.859803 4.931767 5.023496 4.171706 39 H 3.352227 1.084794 6.559274 3.870277 2.149070 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884218 3.401755 1.083674 42 H 3.304544 4.625573 7.149602 3.949611 5.126898 43 H 7.556699 8.270394 2.221127 8.909114 9.537270 44 H 5.442338 4.662469 8.145648 5.907557 5.177378 45 H 9.206429 9.464175 2.733837 10.581693 10.814139 46 H 7.460305 6.697842 2.672942 8.696706 8.036805 47 H 11.246462 11.135027 4.648315 12.614023 12.515305 48 H 9.887339 8.919510 4.628504 11.099326 10.227214 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715850 8.826914 0.000000 24 C 8.015675 2.532543 9.799259 0.000000 25 C 2.087027 7.661840 5.218807 8.234156 0.000000 26 C 8.981401 3.011713 11.080041 1.404342 9.261849 27 C 8.359422 3.777738 9.799747 1.403848 8.266755 28 C 10.103769 4.394477 12.196942 2.426249 10.189297 29 C 9.553235 4.954471 11.041514 2.426297 9.290091 30 C 10.372544 5.211439 12.188592 2.807018 10.209944 31 C 11.645185 6.610796 13.462795 4.230759 11.347713 32 H 4.770002 4.221318 4.859738 5.680580 5.927198 33 H 3.262626 3.774059 6.107615 4.757474 3.892978 34 H 2.650980 4.422580 5.192514 6.020992 4.134867 35 H 6.310532 4.895821 5.697987 4.861720 6.502511 36 H 5.952621 5.809977 4.304386 6.361607 6.444821 37 H 6.866544 4.715936 5.935545 5.297397 7.529010 38 H 3.742338 5.586284 5.068581 5.674461 3.229593 39 H 4.618484 7.203054 3.374069 7.385819 4.196531 40 H 4.577169 8.523343 2.162685 10.010631 5.859956 41 H 5.573526 9.382947 2.144536 9.808627 5.262127 42 H 1.081447 6.861781 4.813633 8.359138 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844123 1.080972 45 H 8.996190 2.704569 11.294482 2.164001 9.484771 46 H 7.834353 4.049564 8.919991 2.147520 7.655899 47 H 10.903337 5.051731 13.173586 3.409847 11.039521 48 H 9.984786 5.899787 11.222014 3.410148 9.529523 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741061 5.209334 6.884891 6.446814 7.200028 34 H 6.968987 6.610288 8.231658 7.929721 8.666336 35 H 6.237944 4.591993 7.165651 5.782388 6.978711 36 H 7.689029 6.282068 8.735392 7.520616 8.669846 37 H 6.525646 5.380226 7.588825 6.625053 7.640023 38 H 6.927717 5.477788 7.828268 6.573598 7.680971 39 H 8.745041 7.051316 9.651851 8.141087 9.390686 40 H 11.157759 10.306813 12.405429 11.642962 12.637149 41 H 11.167969 9.505741 12.116074 10.595916 11.863550 42 H 9.267094 8.844338 10.465030 10.091682 10.850360 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871564 8.744924 10.700536 9.666187 10.613158 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525653 3.316514 0.000000 34 H 10.042058 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277594 4.711522 0.000000 36 H 9.939489 2.498364 4.737838 4.517161 1.773380 37 H 8.931196 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555719 3.492005 3.459659 39 H 10.549102 4.303485 4.500032 4.654179 3.452651 40 H 13.996527 4.535661 6.139005 4.710073 6.449231 41 H 13.014384 5.802453 6.568517 6.208112 5.489298 42 H 12.167155 4.674466 3.657795 2.545815 6.692554 43 H 6.610311 5.158102 4.583007 5.177584 5.960976 44 H 11.668116 6.869326 4.780867 5.186826 7.116732 45 H 4.580516 6.830771 5.825702 6.881526 6.736957 46 H 4.595249 5.571590 4.830420 6.194136 3.668963 47 H 2.673512 8.947458 7.715792 9.021611 8.206356 48 H 2.673172 8.046935 7.012825 8.528804 5.965375 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104051 4.639255 2.387842 0.000000 40 H 4.960545 6.192839 5.999590 4.952950 0.000000 41 H 4.473539 6.240570 4.724706 2.500612 4.299698 42 H 6.162542 6.978822 4.552289 5.275179 4.177125 43 H 6.856770 5.698230 6.559154 8.254744 9.361433 44 H 7.136284 8.290828 3.751836 4.565410 6.644437 45 H 8.031276 6.813740 7.362315 9.210996 11.165102 46 H 5.407508 4.681466 4.687160 6.078936 9.574621 47 H 9.740697 8.542523 8.813430 10.690444 13.293834 48 H 7.737332 6.977529 6.755382 8.162067 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422133 7.509671 0.000000 44 H 5.473248 4.164447 9.284219 0.000000 45 H 11.576963 9.168724 2.217595 10.168292 0.000000 46 H 8.515176 8.369229 4.798170 8.110247 4.296964 47 H 13.152771 11.223699 4.673012 11.555615 2.455545 48 H 10.572275 10.600291 6.336224 9.806961 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831860016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 90. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1415 765. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000633 -0.000004484 -0.000002139 2 9 -0.000000435 -0.000003171 -0.000002531 3 9 0.000000362 0.000002255 -0.000003319 4 8 0.000000267 0.000001974 0.000000664 5 7 -0.000000254 -0.000001562 0.000003031 6 7 -0.000000035 -0.000000290 -0.000001150 7 7 -0.000000122 0.000000300 0.000004458 8 7 -0.000000403 -0.000001639 0.000005109 9 7 0.000000463 0.000003366 0.000003481 10 6 0.000000011 0.000000075 -0.000000456 11 6 0.000000002 -0.000000497 -0.000002611 12 6 -0.000000284 -0.000002012 0.000001293 13 6 0.000000092 0.000000665 -0.000001319 14 6 0.000000345 0.000001627 -0.000004170 15 6 -0.000000173 -0.000001510 -0.000001954 16 6 0.000000021 -0.000000963 -0.000002190 17 6 0.000000490 0.000002893 -0.000000917 18 6 -0.000000236 -0.000001718 -0.000000661 19 6 0.000000002 -0.000000518 -0.000002854 20 6 0.000000638 0.000003497 -0.000001696 21 6 -0.000000595 -0.000002699 0.000003445 22 6 -0.000000548 -0.000004018 -0.000001097 23 6 0.000000322 0.000001769 -0.000002692 24 6 -0.000000061 -0.000000663 0.000000401 25 6 -0.000000054 0.000000044 0.000005733 26 6 -0.000000196 -0.000001968 0.000000711 27 6 0.000000200 0.000001752 0.000000518 28 6 -0.000000260 -0.000000977 0.000001435 29 6 0.000000622 0.000002836 0.000001458 30 6 0.000000329 0.000001458 0.000001975 31 6 -0.000000042 0.000002400 0.000002957 32 1 -0.000000173 -0.000001835 -0.000003601 33 1 -0.000000365 -0.000002104 0.000002103 34 1 -0.000000558 -0.000003601 0.000000406 35 1 0.000000521 0.000002957 -0.000003230 36 1 0.000000469 0.000002324 -0.000004700 37 1 0.000000320 0.000001159 -0.000005747 38 1 0.000000251 0.000002117 0.000002230 39 1 0.000000616 0.000004213 -0.000000217 40 1 -0.000000199 -0.000001844 -0.000003670 41 1 0.000000805 0.000005211 -0.000001459 42 1 -0.000000706 -0.000004284 0.000002493 43 1 -0.000000794 -0.000005459 -0.000000838 44 1 0.000000026 0.000001396 0.000007012 45 1 -0.000000606 -0.000003858 0.000000495 46 1 0.000000367 0.000002785 0.000000145 47 1 -0.000000419 -0.000002042 0.000001991 48 1 0.000000611 0.000004640 0.000001676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007012 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000034 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 47 Trust test= 0.00D+00 RLast= 6.98D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00289 0.00476 0.00531 Eigenvalues --- 0.00564 0.00989 0.01327 0.01465 0.01509 Eigenvalues --- 0.01539 0.01804 0.01894 0.02031 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02155 0.02171 Eigenvalues --- 0.02174 0.02194 0.02208 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02268 0.02277 0.02358 Eigenvalues --- 0.02393 0.02465 0.02867 0.03847 0.03957 Eigenvalues --- 0.04594 0.04862 0.05060 0.05455 0.05636 Eigenvalues --- 0.05674 0.05903 0.06114 0.06268 0.07012 Eigenvalues --- 0.07779 0.08164 0.08307 0.09293 0.12369 Eigenvalues --- 0.14634 0.15723 0.15905 0.15988 0.15999 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16036 Eigenvalues --- 0.16050 0.16078 0.16098 0.16309 0.17352 Eigenvalues --- 0.17592 0.19402 0.19566 0.21489 0.22014 Eigenvalues --- 0.22567 0.23034 0.23385 0.23450 0.23856 Eigenvalues --- 0.24173 0.24281 0.24754 0.24944 0.24994 Eigenvalues --- 0.25045 0.25237 0.25693 0.26037 0.27173 Eigenvalues --- 0.27776 0.28413 0.29437 0.30350 0.30825 Eigenvalues --- 0.32298 0.33292 0.33791 0.34357 0.34369 Eigenvalues --- 0.34509 0.34568 0.34599 0.34831 0.35327 Eigenvalues --- 0.35377 0.35429 0.35469 0.35558 0.35650 Eigenvalues --- 0.35692 0.35811 0.35955 0.36061 0.36629 Eigenvalues --- 0.36867 0.41541 0.42176 0.42257 0.42386 Eigenvalues --- 0.43196 0.43931 0.45223 0.45283 0.45791 Eigenvalues --- 0.46727 0.47047 0.47138 0.47420 0.47690 Eigenvalues --- 0.48083 0.48313 0.49825 0.49918 0.50978 Eigenvalues --- 0.52251 0.53328 0.54637 0.55469 0.58921 Eigenvalues --- 0.62262 0.63295 1.22459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.14764002D-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= 1.07317637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000388 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63916 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 -0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 -0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 -0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 -0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 -0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 -0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87597 -0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A25 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A26 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 -0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11251 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 0.00000 0.00000 0.00000 0.00000 1.98678 A37 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 -0.00000 0.00000 -0.00000 -0.00000 2.04509 A41 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A42 2.13349 0.00000 0.00000 0.00000 0.00000 2.13349 A43 2.05612 -0.00000 0.00000 0.00000 0.00000 2.05612 A44 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 2.00094 -0.00000 0.00000 -0.00000 -0.00000 2.00094 A46 2.08128 0.00000 0.00000 0.00000 0.00000 2.08128 A47 2.20096 -0.00000 0.00000 -0.00000 -0.00000 2.20096 A48 2.04563 -0.00000 0.00000 -0.00000 -0.00000 2.04563 A49 2.11310 0.00000 0.00000 0.00000 0.00000 2.11310 A50 2.12446 0.00000 0.00000 -0.00000 -0.00000 2.12446 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A53 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A54 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 0.00000 0.00000 -0.00000 -0.00000 2.13616 A56 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A58 2.10452 -0.00000 0.00000 -0.00000 -0.00000 2.10452 A59 2.25044 0.00000 0.00000 0.00000 0.00000 2.25044 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A62 2.13043 -0.00000 0.00000 -0.00000 -0.00000 2.13043 A63 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A64 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A65 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A66 2.01609 0.00000 0.00000 0.00000 0.00000 2.01609 A67 2.11531 -0.00000 0.00000 -0.00000 -0.00000 2.11531 A68 2.15176 -0.00000 0.00000 -0.00000 -0.00000 2.15176 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A71 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A72 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A73 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A74 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A75 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A76 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A77 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A78 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A79 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A80 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A81 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A82 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A84 3.14171 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14211 -0.00000 0.00000 -0.00000 -0.00000 3.14211 D1 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D2 -3.12823 0.00000 0.00000 0.00000 0.00000 -3.12823 D3 -0.00655 -0.00000 0.00000 -0.00000 -0.00000 -0.00655 D4 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D5 -2.87460 0.00000 0.00000 -0.00000 -0.00000 -2.87460 D6 -0.79951 -0.00000 0.00000 -0.00000 -0.00000 -0.79951 D7 1.32431 -0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.00384 0.00000 0.00000 0.00000 0.00000 3.00384 D9 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D10 -1.03696 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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=-5.274474D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463332 2.590222 2 9 0 -3.559237 -1.032241 1.725579 3 9 0 -6.951385 -0.992166 -1.509288 4 8 0 -0.808943 0.390011 -1.203142 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026099 0.197809 7 7 0 -2.025976 2.787794 -0.225277 8 7 0 -3.928463 3.412568 0.843227 9 7 0 8.788625 0.601330 -1.730258 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504852 0.246832 12 6 0 -1.420194 0.829669 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975011 15 6 0 0.514968 -1.314130 0.856837 16 6 0 -3.938973 -0.816877 0.439991 17 6 0 -3.441783 -0.172457 -1.786961 18 6 0 2.686995 -0.897977 1.032971 19 6 0 -5.272551 -1.026810 0.130730 20 6 0 -4.769496 -0.370992 -2.151258 21 6 0 -3.388889 2.375583 1.466480 22 6 0 2.413390 -1.098334 2.367219 23 6 0 -5.663613 -0.796055 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179606 26 6 0 5.137466 -0.439731 1.264466 27 6 0 4.124791 -0.398471 -0.927109 28 6 0 6.368047 -0.137388 0.709300 29 6 0 5.351214 -0.096017 -1.494300 30 6 0 6.486147 0.037158 -0.679483 31 6 0 7.750337 0.347186 -1.256326 32 1 0 -1.484368 -1.973052 1.002712 33 1 0 -0.378955 1.148511 1.184842 34 1 0 -1.743001 0.371845 2.017646 35 1 0 -0.114834 -1.967036 -1.734306 36 1 0 -1.749478 -2.572388 -1.408166 37 1 0 -0.344341 -3.385410 -0.699417 38 1 0 -1.062431 1.327941 -1.271246 39 1 0 -2.720117 0.155202 -2.527648 40 1 0 -5.976212 -1.355164 0.885321 41 1 0 -5.111552 -0.201553 -3.165475 42 1 0 -3.769936 1.876581 2.347007 43 1 0 3.086804 -1.061549 3.211687 44 1 0 -3.185821 4.400342 -0.913677 45 1 0 5.065969 -0.571305 2.339737 46 1 0 3.243806 -0.501686 -1.551121 47 1 0 7.244009 -0.034479 1.340909 48 1 0 5.441030 0.039094 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422814 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412690 6.055693 2.985288 0.000000 6 N 2.573682 5.379542 8.719003 3.124942 4.937533 7 N 5.808850 4.555150 6.340066 2.861251 1.360949 8 N 6.984105 4.546559 5.837300 4.801550 2.196913 9 N 9.350946 12.925983 15.822008 9.614354 11.422343 10 C 3.771018 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503229 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128359 6.376087 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204932 1.357689 3.592358 3.735446 3.309869 17 C 6.201117 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285948 9.968466 4.345193 5.724409 19 C 6.526275 2.340731 2.347198 4.869333 4.338714 20 C 7.363040 4.114832 2.357673 4.142950 4.586328 21 C 5.760771 3.421902 5.734833 4.210166 1.346093 22 C 1.710956 6.007357 10.135955 5.034489 5.795258 23 C 7.475526 3.595616 1.343515 4.997510 4.861244 24 C 3.976589 7.673167 11.129759 5.174542 6.764821 25 C 6.932885 5.048412 6.174839 4.066599 2.089484 26 C 4.689985 8.729051 12.415281 6.491328 7.787859 27 C 4.984894 8.153693 11.107344 5.003962 7.039099 28 C 6.064859 10.019209 13.529968 7.446124 8.878023 29 C 6.297766 9.520518 12.335203 6.186156 8.226556 30 C 6.765227 10.384492 13.502420 7.322367 9.083017 31 C 8.184375 11.777140 14.764771 8.559552 10.352424 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175951 3.893876 7.418738 2.542180 2.078466 34 H 3.153495 2.314190 6.436385 3.353546 2.058507 35 H 4.440151 4.970770 6.909372 2.513880 5.196015 36 H 4.847509 3.932892 5.437570 3.114876 5.126048 37 H 3.965922 4.664072 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946317 2.579163 2.610916 5.840204 5.013812 41 H 8.316083 5.198283 2.598656 4.765831 5.407343 42 H 5.630734 2.981914 5.763883 4.856020 2.131018 43 H 2.444739 6.810230 11.093136 6.064205 6.583997 44 H 7.886947 6.051286 6.604042 4.670770 3.130451 45 H 4.407689 8.659320 12.625724 6.927532 7.892034 46 H 4.925533 7.569653 10.207068 4.164251 6.497780 47 H 6.759200 10.856041 14.510341 8.455910 9.719117 48 H 7.127218 10.028925 12.480157 6.406683 8.643159 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135582 13.275926 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591470 1.545994 13 C 4.679385 3.327900 4.134500 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541309 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484114 3.634068 4.472935 12.254992 2.548076 18 C 1.377707 6.113935 7.898170 6.863908 4.426149 19 C 6.871680 5.021772 4.692793 14.276932 3.859007 20 C 6.819274 4.605891 4.897918 13.599459 3.841157 21 C 6.169118 2.211219 1.324735 12.714517 3.513283 22 C 2.318429 6.444455 7.930314 7.766711 4.747156 23 C 7.395596 5.195045 4.981769 14.530048 4.325591 24 C 2.451993 6.931052 8.879272 5.400050 5.563462 25 C 6.589833 1.328039 1.355423 12.326842 4.068480 26 C 3.742156 7.996947 9.859449 4.835611 6.806831 27 C 2.835486 6.962528 9.083668 4.836940 5.711504 28 C 4.878230 8.938107 10.892118 3.515159 7.933163 29 C 4.220057 8.021828 10.192478 3.515361 7.011799 30 C 5.078022 8.957040 11.053332 2.593033 8.031029 31 C 6.468524 10.128965 12.255572 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635441 2.160940 34 H 4.053849 3.308714 3.924474 11.180992 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022579 5.496111 6.755476 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844708 2.038049 4.126840 9.888476 1.933413 39 H 5.241817 3.565570 4.840799 11.544955 2.714131 40 H 7.613263 5.831114 5.189057 15.121822 4.720515 41 H 7.551185 5.205933 5.525511 13.997120 4.713092 42 H 6.470544 3.238572 2.155399 13.265285 3.897932 43 H 3.361379 7.264343 8.651086 7.726496 5.755019 44 H 7.319445 2.102247 2.148005 12.589148 4.909543 45 H 4.100724 8.255818 9.950407 5.638980 7.042291 46 H 2.457602 6.352098 8.514442 5.656301 4.991696 47 H 5.844515 9.815844 11.702733 3.496020 8.886745 48 H 4.851997 8.294305 10.526054 3.496104 7.386428 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456023 5.894903 4.266187 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651968 6.153349 21 C 4.798408 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629300 7.047412 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681892 8.310133 6.608633 4.722099 27 C 5.223539 6.024161 7.124956 5.282936 4.129372 28 C 7.354531 7.856881 9.433622 7.668510 5.972019 29 C 6.587099 7.303742 8.403615 6.555107 5.513702 30 C 7.547082 8.138801 9.484078 7.653672 6.311991 31 C 8.918645 9.476170 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110166 33 H 2.852355 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585315 4.907082 40 H 5.174514 5.056616 3.427929 5.639416 6.491372 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866759 3.709312 6.205278 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457935 4.455187 4.811632 7.233168 7.034610 45 H 6.338191 6.753938 8.535217 6.950276 4.843799 46 H 4.576507 5.518801 6.321879 4.472741 3.728925 47 H 8.292500 8.711047 10.397972 8.663971 6.866718 48 H 7.056636 7.811203 8.691445 6.854516 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132818 6.915236 4.112018 4.747397 22 C 6.644241 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639545 1.387458 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147339 25 C 4.561354 4.133158 7.410138 5.151623 4.764446 26 C 9.121609 9.109674 2.503675 10.488016 10.479494 27 C 8.189525 7.618627 2.481668 9.477546 8.978176 28 C 10.332903 10.122515 3.772717 11.688855 11.501401 29 C 9.516758 8.798197 3.758763 10.787561 10.145737 30 C 10.519778 9.991709 4.270894 11.834503 11.358795 31 C 11.868972 11.216735 5.694624 13.168424 12.572307 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202042 4.712420 4.239625 5.204924 35 H 4.546918 3.780459 4.080559 5.564569 4.938328 36 H 3.360267 2.960921 5.333394 4.143557 3.810360 37 H 4.562564 4.593469 4.286898 5.526246 5.547662 38 H 3.975307 2.859802 4.931767 5.023495 4.171705 39 H 3.352227 1.084794 6.559273 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304543 4.625574 7.149603 3.949610 5.126899 43 H 7.556700 8.270394 2.221127 8.909115 9.537269 44 H 5.442337 4.662470 8.145649 5.907555 5.177380 45 H 9.206428 9.464172 2.733837 10.581692 10.814136 46 H 7.460307 6.697844 2.672942 8.696707 8.036806 47 H 11.246461 11.135024 4.648315 12.614022 12.515302 48 H 9.887341 8.919511 4.628504 11.099327 10.227214 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715849 8.826914 0.000000 24 C 8.015676 2.532543 9.799258 0.000000 25 C 2.087027 7.661839 5.218807 8.234158 0.000000 26 C 8.981400 3.011713 11.080040 1.404342 9.261847 27 C 8.359428 3.777738 9.799748 1.403848 8.266762 28 C 10.103769 4.394477 12.196941 2.426249 10.189296 29 C 9.553241 4.954471 11.041515 2.426297 9.290099 30 C 10.372547 5.211439 12.188592 2.807018 10.209947 31 C 11.645188 6.610795 13.462794 4.230759 11.347717 32 H 4.770001 4.221318 4.859739 5.680579 5.927198 33 H 3.262626 3.774058 6.107615 4.757475 3.892978 34 H 2.650980 4.422580 5.192514 6.020993 4.134866 35 H 6.310532 4.895822 5.697986 4.861720 6.502512 36 H 5.952620 5.809977 4.304385 6.361607 6.444821 37 H 6.866544 4.715937 5.935544 5.297396 7.529011 38 H 3.742339 5.586284 5.068580 5.674461 3.229594 39 H 4.618486 7.203053 3.374069 7.385817 4.196534 40 H 4.577167 8.523344 2.162685 10.010632 5.859954 41 H 5.573528 9.382946 2.144536 9.808626 5.262129 42 H 1.081447 6.861781 4.813633 8.359140 3.148170 43 H 7.536194 1.080725 9.794389 2.938618 8.438113 44 H 3.131458 8.505931 5.763081 8.844125 1.080972 45 H 8.996185 2.704569 11.294480 2.164001 9.484764 46 H 7.834363 4.049565 8.919992 2.147520 7.655910 47 H 10.903334 5.051731 13.173585 3.409846 11.039517 48 H 9.984794 5.899787 11.222015 3.410148 9.529534 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788941 0.000000 29 C 2.788300 1.384665 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714932 3.716042 2.451372 2.451296 1.423741 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741059 5.209340 6.884890 6.446820 7.200031 34 H 6.968986 6.610292 8.231657 7.929725 8.666337 35 H 6.237945 4.591992 7.165652 5.782387 6.978711 36 H 7.689030 6.282067 8.735393 7.520615 8.669846 37 H 6.525647 5.380222 7.588826 6.625050 7.640022 38 H 6.927714 5.477792 7.828266 6.573602 7.680973 39 H 8.745038 7.051315 9.651848 8.141087 9.390684 40 H 11.157760 10.306814 12.405429 11.642964 12.637150 41 H 11.167967 9.505740 12.116071 10.595916 11.863548 42 H 9.267093 8.844344 10.465030 10.091687 10.850362 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871561 8.744932 10.700534 9.666195 10.613161 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873383 2.146850 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159043 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525655 3.316514 0.000000 34 H 10.042059 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555720 3.492005 3.459659 39 H 10.549100 4.303485 4.500032 4.654179 3.452649 40 H 13.996527 4.535662 6.139005 4.710074 6.449231 41 H 13.014382 5.802453 6.568517 6.208113 5.489295 42 H 12.167158 4.674465 3.657795 2.545815 6.692554 43 H 6.610310 5.158102 4.583006 5.177584 5.960977 44 H 11.668120 6.869326 4.780866 5.186826 7.116733 45 H 4.580515 6.830771 5.825697 6.881522 6.736959 46 H 4.595248 5.571589 4.830429 6.194142 3.668961 47 H 2.673511 8.947458 7.715789 9.021609 8.206357 48 H 2.673172 8.046935 7.012833 8.528809 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639253 2.387841 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240568 4.724705 2.500612 4.299698 42 H 6.162540 6.978821 4.552290 5.275181 4.177123 43 H 6.856770 5.698230 6.559154 8.254743 9.361434 44 H 7.136285 8.290829 3.751838 4.565413 6.644435 45 H 8.031278 6.813743 7.362310 9.210992 11.165102 46 H 5.407506 4.681460 4.687168 6.078938 9.574623 47 H 9.740698 8.542525 8.813426 10.690440 13.293833 48 H 7.737330 6.977525 6.755389 8.162068 12.009010 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422132 7.509671 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576960 9.168719 2.217595 10.168284 0.000000 46 H 8.515176 8.369237 4.798170 8.110260 4.296964 47 H 13.152768 11.223697 4.673011 11.555611 2.455545 48 H 10.572275 10.600299 6.336224 9.806973 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935859 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831931276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3114. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1628 1464. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3289 544. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000588 -0.000004486 -0.000002140 2 9 -0.000000375 -0.000003199 -0.000002434 3 9 0.000000536 0.000002284 -0.000003278 4 8 0.000000290 0.000002042 0.000000672 5 7 -0.000000387 -0.000001713 0.000003155 6 7 0.000000008 -0.000000320 -0.000001202 7 7 -0.000000043 0.000000185 0.000004612 8 7 -0.000000361 -0.000001682 0.000005074 9 7 0.000000360 0.000003340 0.000003531 10 6 0.000000067 0.000000108 -0.000000426 11 6 -0.000000015 -0.000000511 -0.000002638 12 6 -0.000000392 -0.000001898 0.000001258 13 6 0.000000201 0.000000665 -0.000001135 14 6 0.000000355 0.000001603 -0.000004169 15 6 -0.000000161 -0.000001487 -0.000001890 16 6 -0.000000276 -0.000001000 -0.000002295 17 6 0.000000414 0.000002917 -0.000001072 18 6 -0.000000248 -0.000001692 -0.000000658 19 6 0.000000002 -0.000000467 -0.000003059 20 6 0.000000430 0.000003434 -0.000001618 21 6 -0.000000332 -0.000002790 0.000003412 22 6 -0.000000615 -0.000004046 -0.000001024 23 6 0.000000334 0.000001728 -0.000002544 24 6 -0.000000178 -0.000000639 -0.000000042 25 6 -0.000000237 0.000000275 0.000005597 26 6 -0.000000460 -0.000002035 0.000000892 27 6 0.000000311 0.000001760 0.000000608 28 6 -0.000000070 -0.000000975 0.000001787 29 6 0.000000050 0.000002723 0.000001413 30 6 0.000000015 0.000001414 0.000001826 31 6 0.000000666 0.000002575 0.000002642 32 1 -0.000000191 -0.000001847 -0.000003586 33 1 -0.000000371 -0.000002113 0.000002085 34 1 -0.000000533 -0.000003613 0.000000389 35 1 0.000000529 0.000002966 -0.000003233 36 1 0.000000460 0.000002322 -0.000004703 37 1 0.000000321 0.000001159 -0.000005745 38 1 0.000000266 0.000002114 0.000002221 39 1 0.000000666 0.000004227 -0.000000250 40 1 -0.000000144 -0.000001825 -0.000003705 41 1 0.000000828 0.000005219 -0.000001469 42 1 -0.000000692 -0.000004252 0.000002462 43 1 -0.000000780 -0.000005458 -0.000000840 44 1 0.000000027 0.000001413 0.000006988 45 1 -0.000000575 -0.000003867 0.000000569 46 1 0.000000481 0.000002805 0.000000226 47 1 -0.000000272 -0.000002025 0.000002059 48 1 0.000000680 0.000004659 0.000001677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006988 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000047 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 48 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 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00220 0.00288 0.00476 0.00531 Eigenvalues --- 0.00562 0.00988 0.01327 0.01465 0.01509 Eigenvalues --- 0.01539 0.01804 0.01894 0.02031 0.02043 Eigenvalues --- 0.02115 0.02123 0.02132 0.02155 0.02171 Eigenvalues --- 0.02174 0.02194 0.02208 0.02213 0.02231 Eigenvalues --- 0.02240 0.02258 0.02268 0.02277 0.02358 Eigenvalues --- 0.02392 0.02465 0.02869 0.03852 0.03958 Eigenvalues --- 0.04599 0.04864 0.05059 0.05456 0.05636 Eigenvalues --- 0.05674 0.05904 0.06122 0.06270 0.07012 Eigenvalues --- 0.07781 0.08164 0.08309 0.09294 0.12369 Eigenvalues --- 0.14644 0.15723 0.15908 0.15988 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16036 Eigenvalues --- 0.16051 0.16079 0.16098 0.16311 0.17357 Eigenvalues --- 0.17593 0.19403 0.19551 0.21453 0.22017 Eigenvalues --- 0.22567 0.23017 0.23382 0.23451 0.23848 Eigenvalues --- 0.24173 0.24283 0.24752 0.24945 0.24994 Eigenvalues --- 0.25044 0.25240 0.25701 0.26036 0.27164 Eigenvalues --- 0.27762 0.28446 0.29449 0.30355 0.30812 Eigenvalues --- 0.32303 0.33272 0.33792 0.34367 0.34378 Eigenvalues --- 0.34511 0.34567 0.34609 0.34830 0.35328 Eigenvalues --- 0.35375 0.35449 0.35472 0.35558 0.35653 Eigenvalues --- 0.35686 0.35810 0.35957 0.36062 0.36617 Eigenvalues --- 0.36874 0.41537 0.42201 0.42364 0.42395 Eigenvalues --- 0.43226 0.43945 0.45222 0.45241 0.45814 Eigenvalues --- 0.46716 0.47052 0.47138 0.47416 0.47688 Eigenvalues --- 0.48092 0.48316 0.49854 0.49956 0.51001 Eigenvalues --- 0.52239 0.53342 0.54639 0.55452 0.58914 Eigenvalues --- 0.62292 0.63292 1.22508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.26160680D-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= 1.07438491D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000406 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 -0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 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 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.301636D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463332 2.590223 2 9 0 -3.559237 -1.032241 1.725580 3 9 0 -6.951385 -0.992168 -1.509287 4 8 0 -0.808943 0.390011 -1.203142 5 7 0 -2.248180 1.997367 0.860093 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025976 2.787794 -0.225279 8 7 0 -3.928462 3.412570 0.843223 9 7 0 8.788624 0.601332 -1.730259 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504852 0.246833 12 6 0 -1.420194 0.829670 1.081703 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816878 0.439991 17 6 0 -3.441783 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130730 20 6 0 -4.769497 -0.370993 -2.151257 21 6 0 -3.388888 2.375585 1.466478 22 6 0 2.413390 -1.098334 2.367220 23 6 0 -5.663614 -0.796057 -1.180323 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062771 3.616442 -0.179610 26 6 0 5.137468 -0.439739 1.264466 27 6 0 4.124789 -0.398464 -0.927107 28 6 0 6.368048 -0.137395 0.709300 29 6 0 5.351211 -0.096009 -1.494299 30 6 0 6.486147 0.037159 -0.679483 31 6 0 7.750336 0.347188 -1.256327 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378955 1.148511 1.184842 34 1 0 -1.743002 0.371847 2.017646 35 1 0 -0.114834 -1.967037 -1.734304 36 1 0 -1.749477 -2.572389 -1.408165 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327940 -1.271246 39 1 0 -2.720118 0.155201 -2.527648 40 1 0 -5.976211 -1.355165 0.885322 41 1 0 -5.111553 -0.201554 -3.165475 42 1 0 -3.769936 1.876584 2.347005 43 1 0 3.086805 -1.061549 3.211687 44 1 0 -3.185819 4.400341 -0.913682 45 1 0 5.065972 -0.571319 2.339736 46 1 0 3.243803 -0.501673 -1.551119 47 1 0 7.244012 -0.034491 1.340907 48 1 0 5.441026 0.039108 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055693 2.985287 0.000000 6 N 2.573682 5.379542 8.719003 3.124942 4.937533 7 N 5.808851 4.555152 6.340066 2.861250 1.360949 8 N 6.984107 4.546562 5.837301 4.801549 2.196913 9 N 9.350947 12.925983 15.822008 9.614353 11.422341 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908057 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376087 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983346 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754826 3.624875 18 C 2.543710 6.285948 9.968466 4.345193 5.724410 19 C 6.526275 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357672 4.142950 4.586327 21 C 5.760773 3.421905 5.734834 4.210166 1.346093 22 C 1.710956 6.007357 10.135955 5.034489 5.795260 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673167 11.129759 5.174542 6.764821 25 C 6.932886 5.048414 6.174839 4.066598 2.089484 26 C 4.689985 8.729052 12.415282 6.491330 7.787862 27 C 4.984894 8.153691 11.107342 5.003958 7.039093 28 C 6.064859 10.019210 13.529969 7.446126 8.878026 29 C 6.297766 9.520516 12.335201 6.186152 8.226551 30 C 6.765228 10.384492 13.502420 7.322367 9.083016 31 C 8.184376 11.777140 14.764771 8.559551 10.352423 32 H 2.793324 2.390134 6.095946 3.302432 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909373 2.513881 5.196015 36 H 4.847509 3.932892 5.437570 3.114876 5.126048 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100157 4.559108 6.333983 0.973964 2.529178 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946317 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765832 5.407343 42 H 5.630736 2.981917 5.763883 4.856020 2.131017 43 H 2.444739 6.810231 11.093136 6.064206 6.583998 44 H 7.886949 6.051288 6.604043 4.670769 3.130452 45 H 4.407689 8.659322 12.625726 6.927536 7.892041 46 H 4.925533 7.569650 10.207065 4.164244 6.497771 47 H 6.759201 10.856043 14.510343 8.455913 9.719123 48 H 7.127218 10.028922 12.480155 6.406677 8.643151 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619680 11.135580 13.275923 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652325 2.430931 3.608276 10.591470 1.545994 13 C 4.679385 3.327900 4.134500 11.881994 1.529524 14 C 2.976087 5.405381 6.876974 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547014 4.134707 4.248639 12.988958 2.566929 17 C 5.484114 3.634068 4.472934 12.254992 2.548076 18 C 1.377707 6.113935 7.898170 6.863909 4.426150 19 C 6.871680 5.021773 4.692795 14.276932 3.859007 20 C 6.819274 4.605891 4.897918 13.599459 3.841158 21 C 6.169118 2.211219 1.324735 12.714515 3.513283 22 C 2.318429 6.444456 7.930315 7.766712 4.747157 23 C 7.395596 5.195046 4.981769 14.530048 4.325591 24 C 2.451993 6.931051 8.879272 5.400050 5.563462 25 C 6.589832 1.328039 1.355423 12.326839 4.068480 26 C 3.742156 7.996951 9.859453 4.835612 6.806833 27 C 2.835486 6.962522 9.083661 4.836941 5.711501 28 C 4.878230 8.938110 10.892121 3.515160 7.933165 29 C 4.220057 8.021821 10.192471 3.515362 7.011796 30 C 5.078022 8.957037 11.053330 2.593033 8.031029 31 C 6.468525 10.128962 12.255570 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635441 2.160940 34 H 4.053850 3.308714 3.924474 11.180992 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022579 5.496110 6.755476 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844708 2.038048 4.126838 9.888474 1.933413 39 H 5.241818 3.565569 4.840797 11.544955 2.714131 40 H 7.613263 5.831115 5.189060 15.121822 4.720515 41 H 7.551186 5.205933 5.525510 13.997120 4.713092 42 H 6.470544 3.238572 2.155399 13.265284 3.897933 43 H 3.361379 7.264345 8.651088 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589144 4.909543 45 H 4.100725 8.255826 9.950415 5.638981 7.042295 46 H 2.457602 6.352087 8.514432 5.656302 4.991691 47 H 5.844515 9.815850 11.702739 3.496020 8.886748 48 H 4.851997 8.294295 10.526043 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807437 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681895 8.310134 6.608632 4.722099 27 C 5.223539 6.024157 7.124954 5.282937 4.129372 28 C 7.354531 7.856883 9.433623 7.668509 5.972019 29 C 6.587098 7.303738 8.403613 6.555107 5.513702 30 C 7.547082 8.138801 9.484078 7.653672 6.311991 31 C 8.918645 9.476170 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895141 2.130899 3.585316 4.907082 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617772 5.720846 3.426245 5.351355 7.005324 42 H 4.940578 2.866759 3.709312 6.205279 5.546319 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753944 8.535220 6.950274 4.843799 46 H 4.576506 5.518794 6.321875 4.472743 3.728925 47 H 8.292500 8.711052 10.397974 8.663969 6.866719 48 H 7.056636 7.811198 8.691442 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398248 4.132818 6.915237 4.112020 4.747397 22 C 6.644242 7.238613 1.376670 8.005042 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147340 25 C 4.561355 4.133157 7.410138 5.151625 4.764446 26 C 9.121610 9.109675 2.503675 10.488017 10.479496 27 C 8.189523 7.618625 2.481668 9.477545 8.978175 28 C 10.332904 10.122516 3.772718 11.688856 11.501403 29 C 9.516756 8.798196 3.758763 10.787560 10.145735 30 C 10.519778 9.991708 4.270894 11.834503 11.358795 31 C 11.868972 11.216735 5.694624 13.168424 12.572307 32 H 2.771007 3.854334 4.307780 4.000757 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202042 4.712420 4.239624 5.204924 35 H 4.546919 3.780460 4.080558 5.564569 4.938329 36 H 3.360267 2.960921 5.333394 4.143557 3.810361 37 H 4.562563 4.593470 4.286898 5.526245 5.547663 38 H 3.975308 2.859803 4.931767 5.023496 4.171706 39 H 3.352227 1.084794 6.559273 3.870277 2.149071 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304544 4.625573 7.149603 3.949612 5.126899 43 H 7.556700 8.270394 2.221127 8.909116 9.537270 44 H 5.442338 4.662469 8.145648 5.907557 5.177379 45 H 9.206431 9.464175 2.733837 10.581694 10.814139 46 H 7.460304 6.697840 2.672942 8.696705 8.036804 47 H 11.246463 11.135026 4.648315 12.614023 12.515304 48 H 9.887338 8.919508 4.628504 11.099324 10.227211 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015676 2.532543 9.799258 0.000000 25 C 2.087027 7.661841 5.218807 8.234157 0.000000 26 C 8.981403 3.011713 11.080041 1.404342 9.261851 27 C 8.359423 3.777738 9.799746 1.403848 8.266756 28 C 10.103772 4.394477 12.196942 2.426249 10.189299 29 C 9.553236 4.954471 11.041513 2.426297 9.290092 30 C 10.372546 5.211439 12.188592 2.807018 10.209945 31 C 11.645187 6.610796 13.462794 4.230760 11.347715 32 H 4.770002 4.221318 4.859739 5.680579 5.927199 33 H 3.262626 3.774059 6.107615 4.757475 3.892978 34 H 2.650980 4.422581 5.192514 6.020994 4.134867 35 H 6.310532 4.895821 5.697986 4.861719 6.502511 36 H 5.952620 5.809977 4.304385 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529010 38 H 3.742339 5.586284 5.068581 5.674461 3.229593 39 H 4.618485 7.203054 3.374069 7.385817 4.196532 40 H 4.577169 8.523344 2.162685 10.010632 5.859956 41 H 5.573527 9.382947 2.144536 9.808626 5.262128 42 H 1.081447 6.861783 4.813634 8.359140 3.148170 43 H 7.536196 1.080725 9.794389 2.938618 8.438115 44 H 3.131458 8.505933 5.763082 8.844124 1.080972 45 H 8.996193 2.704569 11.294482 2.164001 9.484773 46 H 7.834353 4.049564 8.919990 2.147520 7.655898 47 H 10.903339 5.051732 13.173587 3.409847 11.039523 48 H 9.984786 5.899787 11.222013 3.410148 9.529523 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741062 5.209335 6.884893 6.446815 7.200030 34 H 6.968989 6.610289 8.231660 7.929722 8.666337 35 H 6.237943 4.591993 7.165651 5.782387 6.978710 36 H 7.689029 6.282068 8.735392 7.520615 8.669845 37 H 6.525645 5.380225 7.588824 6.625052 7.640023 38 H 6.927717 5.477787 7.828268 6.573598 7.680971 39 H 8.745040 7.051314 9.651850 8.141085 9.390684 40 H 11.157760 10.306813 12.405430 11.642962 12.637150 41 H 11.167969 9.505739 12.116073 10.595914 11.863548 42 H 9.267097 8.844339 10.465033 10.091683 10.850361 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871566 8.744925 10.700538 9.666187 10.613159 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525655 3.316514 0.000000 34 H 10.042059 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737838 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555719 3.492005 3.459659 39 H 10.549100 4.303485 4.500032 4.654179 3.452650 40 H 13.996527 4.535661 6.139005 4.710073 6.449230 41 H 13.014382 5.802454 6.568517 6.208113 5.489297 42 H 12.167157 4.674466 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583008 5.177585 5.960976 44 H 11.668117 6.869326 4.780867 5.186826 7.116732 45 H 4.580516 6.830771 5.825704 6.881528 6.736956 46 H 4.595249 5.571590 4.830420 6.194137 3.668963 47 H 2.673512 8.947458 7.715794 9.021613 8.206356 48 H 2.673172 8.046935 7.012826 8.528804 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104051 4.639254 2.387842 0.000000 40 H 4.960544 6.192838 5.999590 4.952950 0.000000 41 H 4.473538 6.240569 4.724706 2.500612 4.299698 42 H 6.162541 6.978822 4.552289 5.275180 4.177125 43 H 6.856770 5.698229 6.559154 8.254744 9.361434 44 H 7.136284 8.290828 3.751837 4.565411 6.644437 45 H 8.031275 6.813739 7.362316 9.210996 11.165104 46 H 5.407508 4.681466 4.687159 6.078934 9.574620 47 H 9.740697 8.542522 8.813430 10.690443 13.293835 48 H 7.737331 6.977529 6.755381 8.162065 12.009007 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422133 7.509673 0.000000 44 H 5.473250 4.164447 9.284219 0.000000 45 H 11.576963 9.168727 2.217595 10.168294 0.000000 46 H 8.515173 8.369230 4.798170 8.110247 4.296964 47 H 13.152770 11.223702 4.673012 11.555617 2.455545 48 H 10.572272 10.600292 6.336224 9.806961 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831245776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3214 499. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1628 1464. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000601 -0.000004476 -0.000002141 2 9 -0.000000391 -0.000003175 -0.000002483 3 9 0.000000490 0.000002276 -0.000003297 4 8 0.000000288 0.000001966 0.000000647 5 7 -0.000000408 -0.000001535 0.000003080 6 7 0.000000024 -0.000000279 -0.000001149 7 7 -0.000000011 0.000000141 0.000004554 8 7 -0.000000447 -0.000001632 0.000005124 9 7 0.000000408 0.000003354 0.000003496 10 6 0.000000080 0.000000113 -0.000000432 11 6 -0.000000011 -0.000000498 -0.000002633 12 6 -0.000000361 -0.000001885 0.000001267 13 6 0.000000207 0.000000646 -0.000001158 14 6 0.000000361 0.000001615 -0.000004169 15 6 -0.000000174 -0.000001515 -0.000001915 16 6 -0.000000230 -0.000001013 -0.000002215 17 6 0.000000424 0.000002917 -0.000001080 18 6 -0.000000225 -0.000001719 -0.000000650 19 6 0.000000028 -0.000000474 -0.000003015 20 6 0.000000477 0.000003451 -0.000001647 21 6 -0.000000351 -0.000002822 0.000003385 22 6 -0.000000594 -0.000004028 -0.000001085 23 6 0.000000314 0.000001737 -0.000002569 24 6 -0.000000174 -0.000000645 0.000000037 25 6 -0.000000153 0.000000155 0.000005704 26 6 -0.000000436 -0.000002032 0.000000820 27 6 0.000000340 0.000001770 0.000000658 28 6 -0.000000081 -0.000000976 0.000001697 29 6 0.000000197 0.000002761 0.000001430 30 6 0.000000051 0.000001420 0.000001816 31 6 0.000000417 0.000002509 0.000002793 32 1 -0.000000192 -0.000001840 -0.000003591 33 1 -0.000000366 -0.000002124 0.000002095 34 1 -0.000000546 -0.000003613 0.000000389 35 1 0.000000524 0.000002964 -0.000003232 36 1 0.000000448 0.000002323 -0.000004706 37 1 0.000000320 0.000001160 -0.000005744 38 1 0.000000240 0.000002125 0.000002234 39 1 0.000000663 0.000004227 -0.000000240 40 1 -0.000000155 -0.000001831 -0.000003690 41 1 0.000000836 0.000005220 -0.000001462 42 1 -0.000000717 -0.000004258 0.000002477 43 1 -0.000000794 -0.000005457 -0.000000844 44 1 0.000000029 0.000001408 0.000006993 45 1 -0.000000562 -0.000003853 0.000000539 46 1 0.000000448 0.000002793 0.000000193 47 1 -0.000000321 -0.000002025 0.000002026 48 1 0.000000687 0.000004651 0.000001696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006993 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000026 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 49 Trust test= 0.00D+00 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00218 0.00288 0.00477 0.00532 Eigenvalues --- 0.00564 0.00988 0.01327 0.01466 0.01509 Eigenvalues --- 0.01538 0.01804 0.01895 0.02032 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02155 0.02171 Eigenvalues --- 0.02174 0.02194 0.02208 0.02213 0.02231 Eigenvalues --- 0.02241 0.02258 0.02268 0.02278 0.02359 Eigenvalues --- 0.02392 0.02465 0.02868 0.03857 0.03964 Eigenvalues --- 0.04604 0.04863 0.05060 0.05458 0.05636 Eigenvalues --- 0.05674 0.05905 0.06131 0.06272 0.07014 Eigenvalues --- 0.07778 0.08172 0.08309 0.09295 0.12372 Eigenvalues --- 0.14635 0.15721 0.15909 0.15989 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16049 0.16076 0.16097 0.16312 0.17359 Eigenvalues --- 0.17594 0.19407 0.19550 0.21461 0.22015 Eigenvalues --- 0.22565 0.23009 0.23387 0.23452 0.23853 Eigenvalues --- 0.24169 0.24289 0.24747 0.24949 0.24992 Eigenvalues --- 0.25047 0.25252 0.25698 0.26037 0.27183 Eigenvalues --- 0.27744 0.28441 0.29444 0.30350 0.30814 Eigenvalues --- 0.32308 0.33263 0.33795 0.34366 0.34388 Eigenvalues --- 0.34510 0.34568 0.34617 0.34829 0.35328 Eigenvalues --- 0.35372 0.35449 0.35480 0.35559 0.35656 Eigenvalues --- 0.35677 0.35814 0.35957 0.36060 0.36620 Eigenvalues --- 0.36870 0.41538 0.42196 0.42249 0.42449 Eigenvalues --- 0.43208 0.43930 0.45215 0.45254 0.45870 Eigenvalues --- 0.46729 0.47066 0.47142 0.47421 0.47677 Eigenvalues --- 0.48116 0.48338 0.49891 0.49951 0.50980 Eigenvalues --- 0.52241 0.53356 0.54639 0.55482 0.58920 Eigenvalues --- 0.62289 0.63281 1.22503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.64442104D-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= 1.07340779D-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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 -0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.14012 D102 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D103 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D106 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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=-3.292275D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463330 2.590223 2 9 0 -3.559238 -1.032240 1.725579 3 9 0 -6.951383 -0.992168 -1.509290 4 8 0 -0.808942 0.390012 -1.203141 5 7 0 -2.248182 1.997367 0.860095 6 7 0 1.598802 -1.026098 0.197811 7 7 0 -2.025977 2.787795 -0.225276 8 7 0 -3.928465 3.412568 0.843226 9 7 0 8.788624 0.601329 -1.730261 10 6 0 -1.522583 -0.148612 -0.111014 11 6 0 -0.843423 -1.504851 0.246834 12 6 0 -1.420195 0.829670 1.081705 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413163 -0.975009 15 6 0 0.514969 -1.314128 0.856839 16 6 0 -3.938973 -0.816877 0.439990 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686996 -0.897976 1.032972 19 6 0 -5.272551 -1.026811 0.130728 20 6 0 -4.769495 -0.370993 -2.151259 21 6 0 -3.388891 2.375583 1.466479 22 6 0 2.413390 -1.098332 2.367220 23 6 0 -5.663613 -0.796057 -1.180325 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062774 3.616442 -0.179607 26 6 0 5.137468 -0.439737 1.264465 27 6 0 4.124790 -0.398467 -0.927108 28 6 0 6.368049 -0.137394 0.709299 29 6 0 5.351212 -0.096013 -1.494300 30 6 0 6.486147 0.037157 -0.679484 31 6 0 7.750337 0.347186 -1.256328 32 1 0 -1.484368 -1.973050 1.002714 33 1 0 -0.378956 1.148512 1.184844 34 1 0 -1.743002 0.371846 2.017647 35 1 0 -0.114834 -1.967036 -1.734304 36 1 0 -1.749477 -2.572388 -1.408164 37 1 0 -0.344341 -3.385409 -0.699414 38 1 0 -1.062431 1.327941 -1.271245 39 1 0 -2.720116 0.155201 -2.527648 40 1 0 -5.976212 -1.355164 0.885319 41 1 0 -5.111550 -0.201555 -3.165477 42 1 0 -3.769938 1.876581 2.347006 43 1 0 3.086805 -1.061546 3.211687 44 1 0 -3.185822 4.400342 -0.913678 45 1 0 5.065972 -0.571315 2.339736 46 1 0 3.243804 -0.501677 -1.551119 47 1 0 7.244012 -0.034489 1.340906 48 1 0 5.441027 0.039102 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412690 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719002 3.124942 4.937534 7 N 5.808850 4.555150 6.340066 2.861251 1.360949 8 N 6.984106 4.546558 5.837300 4.801550 2.196913 9 N 9.350947 12.925985 15.822007 9.614353 11.422345 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405712 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376086 2.812893 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285950 9.968466 4.345192 5.724411 19 C 6.526277 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760772 3.421902 5.734833 4.210166 1.346093 22 C 1.710956 6.007359 10.135955 5.034488 5.795260 23 C 7.475527 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673169 11.129759 5.174542 6.764823 25 C 6.932885 5.048411 6.174839 4.066599 2.089484 26 C 4.689985 8.729054 12.415282 6.491329 7.787863 27 C 4.984894 8.153693 11.107341 5.003959 7.039097 28 C 6.064859 10.019211 13.529968 7.446125 8.878028 29 C 6.297766 9.520518 12.335200 6.186153 8.226555 30 C 6.765228 10.384494 13.502419 7.322367 9.083019 31 C 8.184376 11.777142 14.764770 8.559551 10.352426 32 H 2.793325 2.390135 6.095946 3.302432 4.045735 33 H 3.175951 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440151 4.970770 6.909371 2.513881 5.196015 36 H 4.847509 3.932892 5.437568 3.114876 5.126048 37 H 3.965922 4.664072 7.073649 3.837108 5.918696 38 H 5.100157 4.559107 6.333982 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946318 2.579163 2.610915 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407344 42 H 5.630735 2.981913 5.763882 4.856020 2.131017 43 H 2.444739 6.810233 11.093136 6.064205 6.583998 44 H 7.886947 6.051286 6.604042 4.670770 3.130451 45 H 4.407689 8.659324 12.625726 6.927535 7.892041 46 H 4.925533 7.569652 10.207065 4.164246 6.497775 47 H 6.759201 10.856044 14.510342 8.455912 9.719124 48 H 7.127218 10.028924 12.480154 6.406679 8.643156 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135583 13.275928 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835595 10.055905 1.558427 12 C 3.652326 2.430931 3.608275 10.591472 1.545994 13 C 4.679385 3.327900 4.134499 11.881994 1.529524 14 C 2.976087 5.405382 6.876974 10.040332 2.541309 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988959 2.566930 17 C 5.484113 3.634069 4.472935 12.254990 2.548076 18 C 1.377707 6.113936 7.898171 6.863909 4.426150 19 C 6.871680 5.021772 4.692793 14.276932 3.859007 20 C 6.819273 4.605892 4.897919 13.599458 3.841158 21 C 6.169119 2.211219 1.324735 12.714519 3.513282 22 C 2.318429 6.444455 7.930316 7.766712 4.747157 23 C 7.395596 5.195046 4.981769 14.530047 4.325591 24 C 2.451993 6.931053 8.879274 5.400051 5.563462 25 C 6.589834 1.328040 1.355423 12.326843 4.068480 26 C 3.742156 7.996952 9.859454 4.835612 6.806833 27 C 2.835486 6.962526 9.083665 4.836941 5.711502 28 C 4.878231 8.938111 10.892123 3.515160 7.933165 29 C 4.220057 8.021825 10.192476 3.515362 7.011797 30 C 5.078022 8.957041 11.053334 2.593033 8.031029 31 C 6.468525 10.128966 12.255574 1.169291 9.356527 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100756 2.718155 4.223939 9.635444 2.160940 34 H 4.053851 3.308713 3.924474 11.180994 2.202421 35 H 2.748632 5.342102 7.080083 9.266504 2.814870 36 H 4.022578 5.496111 6.755475 11.010350 2.758400 37 H 3.185461 6.415696 7.838251 10.018372 3.494471 38 H 3.844709 2.038049 4.126840 9.888476 1.933413 39 H 5.241816 3.565571 4.840799 11.544953 2.714131 40 H 7.613263 5.831114 5.189057 15.121822 4.720515 41 H 7.551185 5.205934 5.525511 13.997118 4.713092 42 H 6.470545 3.238572 2.155399 13.265288 3.897932 43 H 3.361379 7.264344 8.651088 7.726497 5.755020 44 H 7.319445 2.102247 2.148005 12.589149 4.909543 45 H 4.100725 8.255825 9.950415 5.638981 7.042294 46 H 2.457602 6.352092 8.514437 5.656302 4.991693 47 H 5.844516 9.815850 11.702740 3.496021 8.886748 48 H 4.851997 8.294301 10.526049 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849723 5.839964 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406628 5.984234 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168725 6.526354 24 C 4.931253 5.629302 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681896 8.310134 6.608632 4.722099 27 C 5.223539 6.024160 7.124954 5.282936 4.129372 28 C 7.354531 7.856884 9.433623 7.668509 5.972019 29 C 6.587098 7.303741 8.403613 6.555106 5.513702 30 C 7.547082 8.138803 9.484078 7.653671 6.311991 31 C 8.918645 9.476172 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047691 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228696 2.674888 1.093018 3.441100 37 H 2.163555 4.700717 4.001424 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585314 4.907081 40 H 5.174514 5.056616 3.427929 5.639415 6.491373 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940576 2.866758 3.709311 6.205278 5.546319 43 H 4.943032 5.331658 7.141329 5.843195 3.496206 44 H 6.457935 4.455186 4.811632 7.233168 7.034611 45 H 6.338191 6.753944 8.535219 6.950274 4.843799 46 H 4.576506 5.518798 6.321876 4.472742 3.728925 47 H 8.292500 8.711053 10.397974 8.663970 6.866719 48 H 7.056636 7.811201 8.691442 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652945 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132818 6.915238 4.112018 4.747397 22 C 6.644242 7.238612 1.376670 8.005043 8.517013 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561354 4.133158 7.410139 5.151623 4.764447 26 C 9.121611 9.109674 2.503675 10.488018 10.479495 27 C 8.189524 7.618624 2.481668 9.477545 8.978174 28 C 10.332905 10.122515 3.772718 11.688857 11.501402 29 C 9.516757 8.798195 3.758762 10.787560 10.145734 30 C 10.519779 9.991708 4.270894 11.834503 11.358794 31 C 11.868973 11.216734 5.694624 13.168425 12.572306 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953701 4.202042 4.712421 4.239625 5.204925 35 H 4.546918 3.780458 4.080558 5.564568 4.938327 36 H 3.360266 2.960920 5.333394 4.143555 3.810359 37 H 4.562563 4.593469 4.286897 5.526245 5.547661 38 H 3.975307 2.859802 4.931767 5.023495 4.171705 39 H 3.352227 1.084795 6.559272 3.870277 2.149071 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304542 4.625573 7.149605 3.949610 5.126899 43 H 7.556701 8.270394 2.221127 8.909117 9.537270 44 H 5.442337 4.662471 8.145649 5.907555 5.177380 45 H 9.206431 9.464174 2.733837 10.581694 10.814138 46 H 7.460305 6.697840 2.672942 8.696705 8.036803 47 H 11.246464 11.135025 4.648315 12.614024 12.515303 48 H 9.887339 8.919507 4.628504 11.099325 10.227210 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715849 8.826915 0.000000 24 C 8.015678 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234159 0.000000 26 C 8.981405 3.011713 11.080041 1.404342 9.261852 27 C 8.359426 3.777738 9.799746 1.403848 8.266760 28 C 10.103774 4.394477 12.196942 2.426249 10.189301 29 C 9.553240 4.954470 11.041512 2.426297 9.290096 30 C 10.372549 5.211439 12.188591 2.807018 10.209949 31 C 11.645191 6.610796 13.462794 4.230760 11.347719 32 H 4.770000 4.221318 4.859739 5.680579 5.927198 33 H 3.262626 3.774059 6.107616 4.757477 3.892978 34 H 2.650980 4.422581 5.192514 6.020995 4.134866 35 H 6.310531 4.895821 5.697984 4.861719 6.502512 36 H 5.952619 5.809977 4.304384 6.361606 6.444821 37 H 6.866543 4.715936 5.935543 5.297395 7.529011 38 H 3.742339 5.586284 5.068580 5.674461 3.229595 39 H 4.618486 7.203052 3.374069 7.385816 4.196535 40 H 4.577167 8.523345 2.162685 10.010633 5.859954 41 H 5.573528 9.382946 2.144536 9.808625 5.262130 42 H 1.081447 6.861783 4.813633 8.359142 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844126 1.080972 45 H 8.996193 2.704569 11.294482 2.164001 9.484772 46 H 7.834358 4.049564 8.919989 2.147520 7.655904 47 H 10.903341 5.051732 13.173586 3.409847 11.039524 48 H 9.984791 5.899787 11.222012 3.410148 9.529529 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741063 5.209339 6.884894 6.446819 7.200033 34 H 6.968990 6.610291 8.231661 7.929725 8.666339 35 H 6.237943 4.591992 7.165651 5.782386 6.978710 36 H 7.689029 6.282067 8.735392 7.520614 8.669845 37 H 6.525645 5.380223 7.588824 6.625050 7.640022 38 H 6.927717 5.477789 7.828269 6.573600 7.680973 39 H 8.745038 7.051313 9.651848 8.141084 9.390683 40 H 11.157761 10.306813 12.405431 11.642962 12.637150 41 H 11.167967 9.505737 12.116071 10.595912 11.863546 42 H 9.267098 8.844343 10.465035 10.091686 10.850365 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871566 8.744929 10.700539 9.666192 10.613162 45 H 1.085648 3.404110 2.131200 3.873900 3.391582 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525658 3.316513 0.000000 34 H 10.042062 2.568175 1.776905 0.000000 35 H 8.212490 3.060543 4.277596 4.711521 0.000000 36 H 9.939488 2.498364 4.737839 4.517160 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867186 4.030567 2.555720 3.492005 3.459659 39 H 10.549099 4.303485 4.500032 4.654180 3.452648 40 H 13.996528 4.535662 6.139005 4.710074 6.449229 41 H 13.014380 5.802454 6.568517 6.208113 5.489294 42 H 12.167161 4.674464 3.657795 2.545815 6.692553 43 H 6.610311 5.158103 4.583007 5.177585 5.960976 44 H 11.668121 6.869326 4.780866 5.186826 7.116733 45 H 4.580517 6.830771 5.825703 6.881528 6.736957 46 H 4.595249 5.571589 4.830425 6.194140 3.668962 47 H 2.673512 8.947458 7.715795 9.021614 8.206356 48 H 2.673172 8.046934 7.012830 8.528807 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639253 2.387841 0.000000 40 H 4.960543 6.192838 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500612 4.299698 42 H 6.162539 6.978820 4.552290 5.275180 4.177122 43 H 6.856770 5.698230 6.559154 8.254743 9.361436 44 H 7.136285 8.290829 3.751838 4.565414 6.644435 45 H 8.031276 6.813739 7.362315 9.210994 11.165105 46 H 5.407507 4.681463 4.687162 6.078933 9.574621 47 H 9.740697 8.542522 8.813430 10.690442 13.293836 48 H 7.737330 6.977526 6.755384 8.162064 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422132 7.509673 0.000000 44 H 5.473252 4.164447 9.284218 0.000000 45 H 11.576962 9.168727 2.217595 10.168292 0.000000 46 H 8.515172 8.369233 4.798170 8.110253 4.296964 47 H 13.152769 11.223704 4.673012 11.555618 2.455545 48 H 10.572270 10.600296 6.336224 9.806968 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831169659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3214 499. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2414 661. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000614 -0.000004495 -0.000002105 2 9 -0.000000398 -0.000003191 -0.000002491 3 9 0.000000473 0.000002274 -0.000003296 4 8 0.000000278 0.000002041 0.000000680 5 7 -0.000000361 -0.000001630 0.000003075 6 7 0.000000041 -0.000000321 -0.000001125 7 7 -0.000000065 0.000000218 0.000004564 8 7 -0.000000410 -0.000001659 0.000005098 9 7 0.000000399 0.000003349 0.000003521 10 6 0.000000050 0.000000095 -0.000000447 11 6 -0.000000019 -0.000000512 -0.000002634 12 6 -0.000000372 -0.000001922 0.000001269 13 6 0.000000155 0.000000667 -0.000001178 14 6 0.000000356 0.000001608 -0.000004173 15 6 -0.000000162 -0.000001482 -0.000001954 16 6 -0.000000150 -0.000000985 -0.000002229 17 6 0.000000431 0.000002915 -0.000001041 18 6 -0.000000244 -0.000001688 -0.000000678 19 6 0.000000014 -0.000000487 -0.000002973 20 6 0.000000522 0.000003461 -0.000001650 21 6 -0.000000384 -0.000002813 0.000003470 22 6 -0.000000557 -0.000004026 -0.000001107 23 6 0.000000291 0.000001737 -0.000002616 24 6 -0.000000129 -0.000000651 0.000000172 25 6 -0.000000131 0.000000194 0.000005604 26 6 -0.000000425 -0.000002014 0.000000766 27 6 0.000000259 0.000001742 0.000000660 28 6 -0.000000164 -0.000000982 0.000001730 29 6 0.000000248 0.000002761 0.000001378 30 6 0.000000062 0.000001413 0.000001914 31 6 0.000000477 0.000002530 0.000002717 32 1 -0.000000191 -0.000001844 -0.000003585 33 1 -0.000000370 -0.000002108 0.000002087 34 1 -0.000000536 -0.000003625 0.000000398 35 1 0.000000525 0.000002963 -0.000003231 36 1 0.000000465 0.000002323 -0.000004700 37 1 0.000000322 0.000001159 -0.000005744 38 1 0.000000265 0.000002110 0.000002228 39 1 0.000000645 0.000004217 -0.000000228 40 1 -0.000000168 -0.000001835 -0.000003683 41 1 0.000000825 0.000005218 -0.000001465 42 1 -0.000000708 -0.000004254 0.000002477 43 1 -0.000000796 -0.000005460 -0.000000842 44 1 0.000000022 0.000001414 0.000006992 45 1 -0.000000566 -0.000003861 0.000000519 46 1 0.000000431 0.000002802 0.000000177 47 1 -0.000000318 -0.000002031 0.000002017 48 1 0.000000681 0.000004663 0.000001662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006992 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000022 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 50 Trust test= 0.00D+00 RLast= 5.53D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00220 0.00287 0.00477 0.00532 Eigenvalues --- 0.00562 0.00988 0.01327 0.01466 0.01509 Eigenvalues --- 0.01537 0.01804 0.01895 0.02032 0.02043 Eigenvalues --- 0.02115 0.02123 0.02132 0.02155 0.02171 Eigenvalues --- 0.02174 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02268 0.02278 0.02358 Eigenvalues --- 0.02393 0.02465 0.02870 0.03861 0.03967 Eigenvalues --- 0.04608 0.04865 0.05060 0.05459 0.05636 Eigenvalues --- 0.05674 0.05906 0.06137 0.06273 0.07015 Eigenvalues --- 0.07786 0.08173 0.08310 0.09296 0.12373 Eigenvalues --- 0.14641 0.15718 0.15905 0.15990 0.15999 Eigenvalues --- 0.16002 0.16005 0.16007 0.16011 0.16039 Eigenvalues --- 0.16047 0.16073 0.16100 0.16314 0.17363 Eigenvalues --- 0.17597 0.19411 0.19545 0.21436 0.22011 Eigenvalues --- 0.22566 0.23000 0.23387 0.23456 0.23852 Eigenvalues --- 0.24171 0.24291 0.24743 0.24947 0.24990 Eigenvalues --- 0.25048 0.25259 0.25702 0.26039 0.27180 Eigenvalues --- 0.27728 0.28477 0.29455 0.30363 0.30813 Eigenvalues --- 0.32315 0.33259 0.33800 0.34366 0.34390 Eigenvalues --- 0.34509 0.34567 0.34619 0.34829 0.35327 Eigenvalues --- 0.35372 0.35449 0.35482 0.35561 0.35657 Eigenvalues --- 0.35675 0.35817 0.35957 0.36059 0.36626 Eigenvalues --- 0.36860 0.41543 0.42156 0.42211 0.42474 Eigenvalues --- 0.43224 0.43920 0.45214 0.45274 0.45897 Eigenvalues --- 0.46738 0.47057 0.47155 0.47431 0.47660 Eigenvalues --- 0.48131 0.48343 0.49902 0.49954 0.50993 Eigenvalues --- 0.52241 0.53360 0.54635 0.55498 0.58924 Eigenvalues --- 0.62306 0.63281 1.22511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.16994461D-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= 1.07342364D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000414 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 -0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A22 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11251 0.00000 0.00000 0.00000 0.00000 2.11251 A29 2.02955 -0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92747 A33 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A40 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A41 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 0.00000 0.00000 0.00000 0.00000 2.00094 A46 2.08128 0.00000 0.00000 0.00000 0.00000 2.08128 A47 2.20096 -0.00000 0.00000 -0.00000 -0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 -0.00000 -0.00000 2.11310 A50 2.12446 -0.00000 0.00000 0.00000 0.00000 2.12446 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A54 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A55 2.13616 0.00000 0.00000 0.00000 0.00000 2.13616 A56 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A57 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A58 2.10452 -0.00000 0.00000 0.00000 0.00000 2.10452 A59 2.25044 -0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 A62 2.13043 0.00000 0.00000 -0.00000 -0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A65 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 -0.00000 0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 0.00000 0.00000 0.00000 0.00000 2.15176 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A71 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A74 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A77 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A78 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A79 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A80 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A81 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A82 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A83 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14171 A85 3.14211 0.00000 0.00000 -0.00000 -0.00000 3.14211 D1 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D2 -3.12823 -0.00000 0.00000 -0.00000 -0.00000 -3.12824 D3 -0.00655 0.00000 0.00000 0.00000 0.00000 -0.00655 D4 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D5 -2.87460 -0.00000 0.00000 0.00000 0.00000 -2.87460 D6 -0.79951 0.00000 0.00000 0.00000 0.00000 -0.79951 D7 1.32431 0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.00384 -0.00000 0.00000 0.00000 0.00000 3.00385 D9 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D10 -1.03696 0.00000 0.00000 0.00000 0.00000 -1.03696 D11 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-0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.056587D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559237 -1.032240 1.725580 3 9 0 -6.951385 -0.992169 -1.509286 4 8 0 -0.808943 0.390010 -1.203143 5 7 0 -2.248181 1.997368 0.860092 6 7 0 1.598801 -1.026098 0.197811 7 7 0 -2.025976 2.787794 -0.225280 8 7 0 -3.928462 3.412570 0.843222 9 7 0 8.788624 0.601333 -1.730259 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504851 0.246834 12 6 0 -1.420194 0.829671 1.081703 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975009 15 6 0 0.514968 -1.314129 0.856839 16 6 0 -3.938973 -0.816878 0.439992 17 6 0 -3.441783 -0.172459 -1.786961 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130731 20 6 0 -4.769497 -0.370995 -2.151257 21 6 0 -3.388888 2.375586 1.466477 22 6 0 2.413390 -1.098334 2.367221 23 6 0 -5.663614 -0.796058 -1.180323 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179611 26 6 0 5.137469 -0.439744 1.264465 27 6 0 4.124788 -0.398459 -0.927107 28 6 0 6.368049 -0.137400 0.709300 29 6 0 5.351210 -0.096004 -1.494298 30 6 0 6.486147 0.037159 -0.679483 31 6 0 7.750336 0.347189 -1.256327 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378955 1.148512 1.184841 34 1 0 -1.743001 0.371848 2.017645 35 1 0 -0.114834 -1.967038 -1.734303 36 1 0 -1.749477 -2.572389 -1.408164 37 1 0 -0.344341 -3.385411 -0.699413 38 1 0 -1.062431 1.327940 -1.271247 39 1 0 -2.720118 0.155199 -2.527648 40 1 0 -5.976211 -1.355164 0.885322 41 1 0 -5.111553 -0.201557 -3.165475 42 1 0 -3.769935 1.876585 2.347005 43 1 0 3.086805 -1.061548 3.211688 44 1 0 -3.185820 4.400341 -0.913684 45 1 0 5.065974 -0.571328 2.339735 46 1 0 3.243801 -0.501665 -1.551117 47 1 0 7.244014 -0.034500 1.340906 48 1 0 5.441024 0.039117 -2.567060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898926 3.412691 6.055693 2.985288 0.000000 6 N 2.573682 5.379542 8.719003 3.124942 4.937533 7 N 5.808852 4.555151 6.340066 2.861250 1.360949 8 N 6.984107 4.546561 5.837301 4.801549 2.196913 9 N 9.350947 12.925983 15.822008 9.614354 11.422341 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386236 3.822953 12 C 3.503231 2.908057 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376087 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983346 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309870 17 C 6.201119 3.618143 3.614738 2.754826 3.624876 18 C 2.543710 6.285948 9.968466 4.345193 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760773 3.421905 5.734834 4.210166 1.346093 22 C 1.710956 6.007357 10.135955 5.034490 5.795260 23 C 7.475526 3.595616 1.343514 4.997510 4.861245 24 C 3.976589 7.673167 11.129759 5.174542 6.764821 25 C 6.932887 5.048414 6.174840 4.066598 2.089484 26 C 4.689985 8.729053 12.415283 6.491332 7.787865 27 C 4.984894 8.153690 11.107341 5.003957 7.039091 28 C 6.064859 10.019210 13.529970 7.446127 8.878028 29 C 6.297766 9.520515 12.335200 6.186151 8.226548 30 C 6.765228 10.384492 13.502420 7.322367 9.083016 31 C 8.184376 11.777140 14.764771 8.559551 10.352423 32 H 2.793324 2.390134 6.095945 3.302432 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436384 3.353546 2.058507 35 H 4.440150 4.970770 6.909372 2.513881 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126048 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100158 4.559108 6.333983 0.973964 2.529178 39 H 6.395385 4.494895 4.500793 2.337101 3.884983 40 H 6.946317 2.579163 2.610915 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765832 5.407343 42 H 5.630736 2.981917 5.763884 4.856020 2.131017 43 H 2.444739 6.810231 11.093136 6.064206 6.583998 44 H 7.886949 6.051288 6.604043 4.670769 3.130452 45 H 4.407689 8.659324 12.625727 6.927539 7.892046 46 H 4.925533 7.569649 10.207064 4.164241 6.497766 47 H 6.759201 10.856044 14.510344 8.455916 9.719127 48 H 7.127218 10.028921 12.480154 6.406675 8.643147 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619681 11.135580 13.275923 0.000000 10 C 3.257053 2.981433 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652325 2.430931 3.608275 10.591470 1.545994 13 C 4.679385 3.327900 4.134500 11.881994 1.529524 14 C 2.976087 5.405381 6.876974 10.040333 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134707 4.248639 12.988958 2.566930 17 C 5.484114 3.634068 4.472935 12.254992 2.548076 18 C 1.377707 6.113935 7.898170 6.863909 4.426150 19 C 6.871680 5.021773 4.692795 14.276932 3.859007 20 C 6.819274 4.605892 4.897919 13.599460 3.841158 21 C 6.169118 2.211219 1.324735 12.714515 3.513283 22 C 2.318429 6.444456 7.930316 7.766712 4.747157 23 C 7.395596 5.195046 4.981770 14.530048 4.325591 24 C 2.451993 6.931052 8.879272 5.400051 5.563462 25 C 6.589832 1.328040 1.355423 12.326839 4.068480 26 C 3.742156 7.996954 9.859456 4.835613 6.806834 27 C 2.835486 6.962519 9.083658 4.836941 5.711500 28 C 4.878230 8.938112 10.892124 3.515160 7.933166 29 C 4.220057 8.021818 10.192468 3.515362 7.011795 30 C 5.078022 8.957038 11.053330 2.593034 8.031028 31 C 6.468525 10.128963 12.255570 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937594 2.137855 33 H 3.100755 2.718155 4.223939 9.635441 2.160940 34 H 4.053849 3.308713 3.924474 11.180992 2.202420 35 H 2.748632 5.342101 7.080083 9.266505 2.814870 36 H 4.022579 5.496110 6.755476 11.010351 2.758400 37 H 3.185462 6.415695 7.838252 10.018374 3.494471 38 H 3.844709 2.038048 4.126839 9.888475 1.933413 39 H 5.241818 3.565569 4.840798 11.544956 2.714131 40 H 7.613263 5.831115 5.189060 15.121822 4.720515 41 H 7.551186 5.205933 5.525511 13.997121 4.713092 42 H 6.470544 3.238572 2.155399 13.265284 3.897933 43 H 3.361379 7.264345 8.651088 7.726496 5.755020 44 H 7.319444 2.102248 2.148005 12.589144 4.909543 45 H 4.100724 8.255832 9.950421 5.638981 7.042297 46 H 2.457601 6.352081 8.514426 5.656302 4.991689 47 H 5.844516 9.815854 11.702743 3.496021 8.886750 48 H 4.851997 8.294290 10.526039 3.496104 7.386422 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176956 3.076876 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894904 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479523 6.147689 4.791784 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047412 5.294137 3.579478 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681897 8.310135 6.608631 4.722099 27 C 5.223539 6.024155 7.124953 5.282938 4.129372 28 C 7.354531 7.856885 9.433624 7.668509 5.972019 29 C 6.587098 7.303736 8.403612 6.555108 5.513701 30 C 7.547082 8.138801 9.484078 7.653672 6.311991 31 C 8.918645 9.476170 10.789513 8.949959 7.718549 32 H 1.096073 2.804568 2.641997 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895445 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585316 4.907082 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617772 5.720846 3.426245 5.351355 7.005324 42 H 4.940578 2.866758 3.709313 6.205279 5.546319 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457934 4.455187 4.811633 7.233167 7.034610 45 H 6.338191 6.753948 8.535222 6.950272 4.843799 46 H 4.576506 5.518790 6.321873 4.472746 3.728925 47 H 8.292500 8.711055 10.397976 8.663969 6.866719 48 H 7.056636 7.811195 8.691440 6.854519 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398248 4.132818 6.915237 4.112020 4.747398 22 C 6.644242 7.238613 1.376670 8.005042 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147340 25 C 4.561355 4.133157 7.410139 5.151625 4.764446 26 C 9.121611 9.109676 2.503674 10.488018 10.479497 27 C 8.189523 7.618624 2.481668 9.477544 8.978174 28 C 10.332905 10.122517 3.772718 11.688857 11.501404 29 C 9.516756 8.798195 3.758762 10.787559 10.145734 30 C 10.519778 9.991709 4.270894 11.834503 11.358795 31 C 11.868972 11.216735 5.694624 13.168425 12.572307 32 H 2.771007 3.854334 4.307780 4.000757 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202042 4.712420 4.239624 5.204924 35 H 4.546919 3.780460 4.080558 5.564569 4.938329 36 H 3.360267 2.960921 5.333394 4.143556 3.810360 37 H 4.562563 4.593470 4.286897 5.526245 5.547662 38 H 3.975308 2.859803 4.931767 5.023495 4.171706 39 H 3.352227 1.084795 6.559274 3.870277 2.149071 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304545 4.625574 7.149603 3.949612 5.126900 43 H 7.556701 8.270395 2.221127 8.909116 9.537270 44 H 5.442338 4.662470 8.145649 5.907557 5.177380 45 H 9.206432 9.464177 2.733837 10.581695 10.814140 46 H 7.460303 6.697838 2.672941 8.696704 8.036802 47 H 11.246465 11.135028 4.648315 12.614025 12.515306 48 H 9.887337 8.919506 4.628504 11.099324 10.227210 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715851 8.826915 0.000000 24 C 8.015676 2.532543 9.799258 0.000000 25 C 2.087027 7.661841 5.218808 8.234158 0.000000 26 C 8.981406 3.011713 11.080042 1.404342 9.261854 27 C 8.359420 3.777737 9.799746 1.403848 8.266753 28 C 10.103774 4.394477 12.196943 2.426249 10.189302 29 C 9.553233 4.954470 11.041512 2.426297 9.290089 30 C 10.372545 5.211439 12.188592 2.807018 10.209945 31 C 11.645187 6.610796 13.462795 4.230760 11.347715 32 H 4.770001 4.221318 4.859738 5.680579 5.927198 33 H 3.262626 3.774060 6.107616 4.757475 3.892978 34 H 2.650980 4.422581 5.192514 6.020993 4.134867 35 H 6.310532 4.895821 5.697986 4.861719 6.502511 36 H 5.952620 5.809977 4.304385 6.361606 6.444821 37 H 6.866544 4.715935 5.935544 5.297396 7.529010 38 H 3.742339 5.586285 5.068581 5.674461 3.229594 39 H 4.618485 7.203054 3.374069 7.385817 4.196533 40 H 4.577169 8.523344 2.162685 10.010632 5.859956 41 H 5.573528 9.382947 2.144536 9.808626 5.262129 42 H 1.081447 6.861783 4.813634 8.359140 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438115 44 H 3.131458 8.505933 5.763082 8.844125 1.080972 45 H 8.996198 2.704569 11.294484 2.164001 9.484779 46 H 7.834348 4.049564 8.919989 2.147520 7.655893 47 H 10.903343 5.051732 13.173588 3.409847 11.039528 48 H 9.984782 5.899787 11.222012 3.410148 9.529518 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413937 1.404683 1.403473 0.000000 31 C 3.714934 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741065 5.209333 6.884895 6.446813 7.200030 34 H 6.968990 6.610287 8.231661 7.929720 8.666337 35 H 6.237942 4.591994 7.165651 5.782388 6.978710 36 H 7.689028 6.282069 8.735391 7.520616 8.669846 37 H 6.525643 5.380227 7.588823 6.625054 7.640023 38 H 6.927720 5.477785 7.828271 6.573596 7.680972 39 H 8.745041 7.051313 9.651851 8.141084 9.390684 40 H 11.157761 10.306812 12.405430 11.642961 12.637149 41 H 11.167969 9.505738 12.116074 10.595913 11.863548 42 H 9.267099 8.844337 10.465034 10.091680 10.850361 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871569 8.744922 10.700541 9.666184 10.613159 45 H 1.085648 3.404110 2.131200 3.873900 3.391582 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873247 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525655 3.316513 0.000000 34 H 10.042059 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711521 0.000000 36 H 9.939489 2.498364 4.737838 4.517161 1.773380 37 H 8.931196 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555720 3.492005 3.459659 39 H 10.549101 4.303485 4.500032 4.654179 3.452650 40 H 13.996527 4.535661 6.139005 4.710073 6.449230 41 H 13.014383 5.802453 6.568517 6.208113 5.489296 42 H 12.167157 4.674466 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583008 5.177585 5.960976 44 H 11.668117 6.869326 4.780867 5.186826 7.116733 45 H 4.580517 6.830771 5.825709 6.881531 6.736955 46 H 4.595249 5.571590 4.830416 6.194133 3.668965 47 H 2.673512 8.947458 7.715797 9.021615 8.206355 48 H 2.673172 8.046935 7.012822 8.528802 5.965375 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639254 2.387842 0.000000 40 H 4.960544 6.192838 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724706 2.500612 4.299698 42 H 6.162541 6.978822 4.552289 5.275180 4.177125 43 H 6.856770 5.698229 6.559155 8.254744 9.361434 44 H 7.136284 8.290828 3.751837 4.565412 6.644437 45 H 8.031274 6.813736 7.362320 9.210998 11.165105 46 H 5.407510 4.681469 4.687154 6.078932 9.574619 47 H 9.740696 8.542520 8.813434 10.690445 13.293836 48 H 7.737333 6.977532 6.755378 8.162063 12.009006 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509673 0.000000 44 H 5.473250 4.164447 9.284220 0.000000 45 H 11.576965 9.168731 2.217595 10.168300 0.000000 46 H 8.515172 8.369225 4.798169 8.110241 4.296964 47 H 13.152772 11.223705 4.673012 11.555623 2.455545 48 H 10.572271 10.600288 6.336224 9.806955 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4830900427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1286. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2096 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1286. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2589 183. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000597 -0.000004474 -0.000002189 2 9 -0.000000422 -0.000003185 -0.000002486 3 9 0.000000311 0.000002245 -0.000003329 4 8 0.000000272 0.000001984 0.000000686 5 7 -0.000000256 -0.000001613 0.000003083 6 7 -0.000000111 -0.000000299 -0.000001205 7 7 -0.000000091 0.000000358 0.000004376 8 7 -0.000000326 -0.000001678 0.000005061 9 7 0.000000390 0.000003346 0.000003518 10 6 -0.000000052 0.000000040 -0.000000477 11 6 -0.000000002 -0.000000475 -0.000002598 12 6 -0.000000252 -0.000002072 0.000001273 13 6 0.000000059 0.000000684 -0.000001362 14 6 0.000000334 0.000001633 -0.000004170 15 6 -0.000000222 -0.000001522 -0.000001929 16 6 0.000000099 -0.000000915 -0.000002296 17 6 0.000000522 0.000002876 -0.000000829 18 6 -0.000000228 -0.000001723 -0.000000627 19 6 -0.000000027 -0.000000533 -0.000002822 20 6 0.000000683 0.000003508 -0.000001702 21 6 -0.000000666 -0.000002626 0.000003453 22 6 -0.000000593 -0.000004034 -0.000001013 23 6 0.000000342 0.000001777 -0.000002707 24 6 0.000000004 -0.000000651 0.000000421 25 6 -0.000000125 0.000000051 0.000005794 26 6 -0.000000106 -0.000001948 0.000000691 27 6 0.000000170 0.000001749 0.000000497 28 6 -0.000000288 -0.000000980 0.000001421 29 6 0.000000669 0.000002848 0.000001428 30 6 0.000000284 0.000001436 0.000002084 31 6 0.000000062 0.000002431 0.000002899 32 1 -0.000000157 -0.000001829 -0.000003609 33 1 -0.000000358 -0.000002086 0.000002105 34 1 -0.000000559 -0.000003591 0.000000404 35 1 0.000000519 0.000002951 -0.000003230 36 1 0.000000487 0.000002324 -0.000004695 37 1 0.000000322 0.000001156 -0.000005749 38 1 0.000000255 0.000002123 0.000002233 39 1 0.000000593 0.000004206 -0.000000206 40 1 -0.000000209 -0.000001849 -0.000003660 41 1 0.000000796 0.000005211 -0.000001463 42 1 -0.000000699 -0.000004289 0.000002494 43 1 -0.000000783 -0.000005456 -0.000000832 44 1 0.000000040 0.000001369 0.000007026 45 1 -0.000000609 -0.000003857 0.000000491 46 1 0.000000344 0.000002782 0.000000124 47 1 -0.000000437 -0.000002043 0.000001965 48 1 0.000000618 0.000004644 0.000001657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007026 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000044 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 51 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 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00218 0.00288 0.00477 0.00532 Eigenvalues --- 0.00563 0.00988 0.01327 0.01466 0.01509 Eigenvalues --- 0.01536 0.01804 0.01895 0.02032 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02155 0.02171 Eigenvalues --- 0.02174 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02268 0.02278 0.02359 Eigenvalues --- 0.02393 0.02465 0.02869 0.03864 0.03974 Eigenvalues --- 0.04613 0.04866 0.05061 0.05459 0.05636 Eigenvalues --- 0.05674 0.05907 0.06142 0.06278 0.07019 Eigenvalues --- 0.07791 0.08177 0.08312 0.09294 0.12373 Eigenvalues --- 0.14634 0.15719 0.15902 0.15990 0.15999 Eigenvalues --- 0.16002 0.16005 0.16005 0.16011 0.16038 Eigenvalues --- 0.16046 0.16074 0.16100 0.16315 0.17362 Eigenvalues --- 0.17598 0.19412 0.19570 0.21447 0.22009 Eigenvalues --- 0.22566 0.23025 0.23390 0.23453 0.23850 Eigenvalues --- 0.24170 0.24294 0.24744 0.24945 0.24990 Eigenvalues --- 0.25050 0.25252 0.25703 0.26039 0.27192 Eigenvalues --- 0.27719 0.28480 0.29444 0.30357 0.30816 Eigenvalues --- 0.32305 0.33264 0.33804 0.34360 0.34373 Eigenvalues --- 0.34509 0.34566 0.34610 0.34828 0.35329 Eigenvalues --- 0.35377 0.35443 0.35478 0.35560 0.35654 Eigenvalues --- 0.35684 0.35815 0.35960 0.36055 0.36635 Eigenvalues --- 0.36904 0.41559 0.42155 0.42222 0.42463 Eigenvalues --- 0.43230 0.43932 0.45213 0.45286 0.45850 Eigenvalues --- 0.46743 0.47043 0.47152 0.47426 0.47661 Eigenvalues --- 0.48114 0.48304 0.49864 0.49937 0.51017 Eigenvalues --- 0.52236 0.53361 0.54644 0.55513 0.58917 Eigenvalues --- 0.62296 0.63267 1.22525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.12724363D-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= 1.07230687D-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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 -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=-7.963259D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559238 -1.032240 1.725579 3 9 0 -6.951384 -0.992167 -1.509289 4 8 0 -0.808942 0.390011 -1.203141 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025976 2.787794 -0.225277 8 7 0 -3.928463 3.412568 0.843226 9 7 0 8.788624 0.601331 -1.730260 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829669 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439990 17 6 0 -3.441782 -0.172457 -1.786961 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272552 -1.026810 0.130729 20 6 0 -4.769495 -0.370992 -2.151258 21 6 0 -3.388889 2.375583 1.466479 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180325 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179607 26 6 0 5.137467 -0.439735 1.264465 27 6 0 4.124790 -0.398468 -0.927108 28 6 0 6.368048 -0.137392 0.709299 29 6 0 5.351212 -0.096014 -1.494300 30 6 0 6.486147 0.037158 -0.679484 31 6 0 7.750336 0.347187 -1.256327 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378955 1.148511 1.184843 34 1 0 -1.743001 0.371846 2.017646 35 1 0 -0.114835 -1.967037 -1.734304 36 1 0 -1.749478 -2.572389 -1.408164 37 1 0 -0.344342 -3.385410 -0.699415 38 1 0 -1.062430 1.327940 -1.271245 39 1 0 -2.720116 0.155201 -2.527648 40 1 0 -5.976212 -1.355163 0.885320 41 1 0 -5.111550 -0.201554 -3.165476 42 1 0 -3.769937 1.876581 2.347006 43 1 0 3.086805 -1.061548 3.211687 44 1 0 -3.185821 4.400341 -0.913678 45 1 0 5.065971 -0.571312 2.339736 46 1 0 3.243804 -0.501680 -1.551120 47 1 0 7.244011 -0.034485 1.340907 48 1 0 5.441028 0.039100 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412690 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937533 7 N 5.808850 4.555150 6.340066 2.861251 1.360949 8 N 6.984105 4.546559 5.837299 4.801550 2.196913 9 N 9.350947 12.925984 15.822007 9.614353 11.422343 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376086 2.812892 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285949 9.968466 4.345192 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760772 3.421902 5.734833 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034488 5.795259 23 C 7.475527 3.595616 1.343515 4.997510 4.861244 24 C 3.976589 7.673168 11.129759 5.174541 6.764822 25 C 6.932885 5.048411 6.174838 4.066599 2.089484 26 C 4.689985 8.729053 12.415282 6.491328 7.787861 27 C 4.984894 8.153692 11.107342 5.003959 7.039097 28 C 6.064859 10.019210 13.529968 7.446124 8.878025 29 C 6.297766 9.520518 12.335201 6.186153 8.226554 30 C 6.765228 10.384493 13.502419 7.322366 9.083017 31 C 8.184376 11.777141 14.764770 8.559551 10.352424 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175951 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909371 2.513881 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126048 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100156 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946318 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630734 2.981913 5.763882 4.856020 2.131018 43 H 2.444739 6.810232 11.093136 6.064205 6.583997 44 H 7.886947 6.051286 6.604042 4.670770 3.130451 45 H 4.407689 8.659322 12.625725 6.927534 7.892038 46 H 4.925533 7.569652 10.207066 4.164247 6.497776 47 H 6.759201 10.856043 14.510342 8.455911 9.719121 48 H 7.127218 10.028924 12.480155 6.406680 8.643156 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619681 11.135581 13.275925 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835595 10.055905 1.558427 12 C 3.652325 2.430931 3.608275 10.591470 1.545994 13 C 4.679384 3.327900 4.134499 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040333 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484113 3.634068 4.472935 12.254991 2.548076 18 C 1.377707 6.113935 7.898170 6.863909 4.426149 19 C 6.871680 5.021772 4.692793 14.276932 3.859007 20 C 6.819273 4.605892 4.897918 13.599458 3.841158 21 C 6.169118 2.211219 1.324735 12.714517 3.513282 22 C 2.318429 6.444455 7.930315 7.766711 4.747156 23 C 7.395596 5.195046 4.981768 14.530047 4.325591 24 C 2.451993 6.931052 8.879272 5.400050 5.563462 25 C 6.589833 1.328040 1.355423 12.326841 4.068480 26 C 3.742156 7.996949 9.859451 4.835612 6.806832 27 C 2.835486 6.962525 9.083665 4.836941 5.711502 28 C 4.878231 8.938108 10.892120 3.515160 7.933164 29 C 4.220057 8.021825 10.192475 3.515362 7.011797 30 C 5.078022 8.957039 11.053332 2.593033 8.031029 31 C 6.468525 10.128964 12.255572 1.169291 9.356526 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635442 2.160940 34 H 4.053850 3.308713 3.924474 11.180993 2.202421 35 H 2.748632 5.342102 7.080083 9.266505 2.814870 36 H 4.022579 5.496111 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844708 2.038049 4.126840 9.888475 1.933413 39 H 5.241816 3.565570 4.840799 11.544954 2.714131 40 H 7.613263 5.831113 5.189057 15.121822 4.720515 41 H 7.551185 5.205934 5.525510 13.997118 4.713092 42 H 6.470544 3.238572 2.155399 13.265286 3.897932 43 H 3.361379 7.264343 8.651087 7.726496 5.755019 44 H 7.319444 2.102247 2.148005 12.589147 4.909543 45 H 4.100725 8.255822 9.950411 5.638980 7.042293 46 H 2.457602 6.352093 8.514438 5.656302 4.991694 47 H 5.844516 9.815847 11.702736 3.496020 8.886747 48 H 4.851997 8.294301 10.526049 3.496104 7.386426 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406628 5.984234 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681894 8.310133 6.608633 4.722099 27 C 5.223539 6.024160 7.124954 5.282936 4.129372 28 C 7.354531 7.856882 9.433623 7.668510 5.972019 29 C 6.587099 7.303741 8.403613 6.555107 5.513702 30 C 7.547082 8.138801 9.484078 7.653672 6.311992 31 C 8.918645 9.476170 10.789512 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617772 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866759 3.709311 6.205278 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233168 7.034610 45 H 6.338191 6.753941 8.535218 6.950275 4.843799 46 H 4.576507 5.518798 6.321876 4.472742 3.728925 47 H 8.292500 8.711050 10.397973 8.663970 6.866719 48 H 7.056636 7.811201 8.691443 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132818 6.915237 4.112018 4.747397 22 C 6.644242 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937634 7.779128 1.463986 9.284299 9.147339 25 C 4.561353 4.133158 7.410138 5.151623 4.764446 26 C 9.121610 9.109674 2.503675 10.488017 10.479494 27 C 8.189524 7.618625 2.481668 9.477545 8.978174 28 C 10.332904 10.122515 3.772718 11.688856 11.501401 29 C 9.516757 8.798195 3.758763 10.787560 10.145734 30 C 10.519778 9.991707 4.270894 11.834503 11.358794 31 C 11.868972 11.216734 5.694624 13.168424 12.572306 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953702 4.202042 4.712420 4.239625 5.204925 35 H 4.546918 3.780459 4.080559 5.564568 4.938327 36 H 3.360266 2.960921 5.333394 4.143556 3.810360 37 H 4.562564 4.593469 4.286898 5.526245 5.547662 38 H 3.975307 2.859802 4.931766 5.023495 4.171705 39 H 3.352227 1.084794 6.559272 3.870277 2.149071 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304542 4.625573 7.149603 3.949610 5.126899 43 H 7.556701 8.270394 2.221127 8.909116 9.537269 44 H 5.442336 4.662470 8.145648 5.907555 5.177380 45 H 9.206430 9.464173 2.733837 10.581693 10.814137 46 H 7.460306 6.697841 2.672942 8.696706 8.036804 47 H 11.246463 11.135024 4.648315 12.614023 12.515302 48 H 9.887340 8.919508 4.628505 11.099326 10.227211 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715849 8.826915 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661839 5.218807 8.234158 0.000000 26 C 8.981402 3.011713 11.080040 1.404342 9.261849 27 C 8.359426 3.777738 9.799746 1.403848 8.266760 28 C 10.103771 4.394477 12.196941 2.426249 10.189298 29 C 9.553239 4.954471 11.041513 2.426297 9.290096 30 C 10.372547 5.211439 12.188591 2.807018 10.209947 31 C 11.645188 6.610796 13.462794 4.230760 11.347717 32 H 4.770000 4.221318 4.859739 5.680580 5.927198 33 H 3.262626 3.774058 6.107616 4.757475 3.892978 34 H 2.650980 4.422580 5.192515 6.020994 4.134866 35 H 6.310531 4.895822 5.697985 4.861720 6.502512 36 H 5.952619 5.809977 4.304384 6.361606 6.444821 37 H 6.866543 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586283 5.068580 5.674460 3.229595 39 H 4.618486 7.203052 3.374069 7.385816 4.196534 40 H 4.577167 8.523345 2.162685 10.010632 5.859954 41 H 5.573528 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861782 4.813633 8.359140 3.148170 43 H 7.536195 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844125 1.080972 45 H 8.996190 2.704569 11.294481 2.164001 9.484768 46 H 7.834359 4.049565 8.919990 2.147520 7.655905 47 H 10.903337 5.051731 13.173585 3.409847 11.039520 48 H 9.984791 5.899787 11.222013 3.410148 9.529530 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741061 5.209338 6.884892 6.446818 7.200031 34 H 6.968988 6.610290 8.231659 7.929724 8.666338 35 H 6.237944 4.591992 7.165652 5.782387 6.978711 36 H 7.689029 6.282067 8.735392 7.520615 8.669846 37 H 6.525646 5.380224 7.588825 6.625051 7.640023 38 H 6.927715 5.477789 7.828267 6.573599 7.680971 39 H 8.745038 7.051313 9.651847 8.141084 9.390683 40 H 11.157761 10.306814 12.405430 11.642963 12.637150 41 H 11.167967 9.505738 12.116071 10.595913 11.863546 42 H 9.267095 8.844342 10.465032 10.091686 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871563 8.744929 10.700536 9.666192 10.613160 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525656 3.316513 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711521 0.000000 36 H 9.939489 2.498364 4.737839 4.517160 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555720 3.492005 3.459659 39 H 10.549099 4.303485 4.500032 4.654179 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014380 5.802454 6.568517 6.208113 5.489295 42 H 12.167159 4.674464 3.657795 2.545815 6.692553 43 H 6.610311 5.158103 4.583007 5.177584 5.960976 44 H 11.668119 6.869325 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825701 6.881525 6.736958 46 H 4.595249 5.571590 4.830425 6.194140 3.668962 47 H 2.673512 8.947458 7.715792 9.021611 8.206357 48 H 2.673172 8.046935 7.012830 8.528807 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639253 2.387842 0.000000 40 H 4.960543 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240568 4.724705 2.500611 4.299698 42 H 6.162540 6.978821 4.552290 5.275180 4.177122 43 H 6.856770 5.698230 6.559153 8.254743 9.361435 44 H 7.136285 8.290829 3.751838 4.565413 6.644435 45 H 8.031277 6.813741 7.362313 9.210993 11.165104 46 H 5.407507 4.681463 4.687163 6.078934 9.574621 47 H 9.740698 8.542524 8.813428 10.690441 13.293835 48 H 7.737331 6.977527 6.755385 8.162065 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422132 7.509672 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576961 9.168724 2.217595 10.168289 0.000000 46 H 8.515173 8.369234 4.798170 8.110254 4.296964 47 H 13.152768 11.223700 4.673012 11.555614 2.455545 48 H 10.572271 10.600296 6.336224 9.806968 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831852235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1353. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3436 456. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 2 cycles NFock= 2 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000004479 -0.000002224 2 9 -0.000000424 -0.000003194 -0.000002498 3 9 0.000000336 0.000002251 -0.000003320 4 8 0.000000275 0.000002037 0.000000683 5 7 -0.000000282 -0.000001750 0.000003183 6 7 -0.000000147 -0.000000351 -0.000001256 7 7 -0.000000080 0.000000391 0.000004396 8 7 -0.000000229 -0.000001757 0.000005045 9 7 0.000000347 0.000003335 0.000003548 10 6 -0.000000047 0.000000039 -0.000000451 11 6 0.000000037 -0.000000494 -0.000002587 12 6 -0.000000273 -0.000002078 0.000001275 13 6 0.000000043 0.000000689 -0.000001313 14 6 0.000000331 0.000001620 -0.000004161 15 6 -0.000000217 -0.000001492 -0.000001881 16 6 0.000000065 -0.000000926 -0.000002298 17 6 0.000000513 0.000002883 -0.000000849 18 6 -0.000000199 -0.000001690 -0.000000564 19 6 -0.000000019 -0.000000526 -0.000002833 20 6 0.000000642 0.000003499 -0.000001702 21 6 -0.000000658 -0.000002582 0.000003467 22 6 -0.000000615 -0.000004046 -0.000001005 23 6 0.000000353 0.000001768 -0.000002686 24 6 -0.000000028 -0.000000655 0.000000366 25 6 -0.000000219 0.000000159 0.000005712 26 6 -0.000000146 -0.000001954 0.000000764 27 6 0.000000174 0.000001745 0.000000435 28 6 -0.000000275 -0.000000976 0.000001487 29 6 0.000000563 0.000002815 0.000001423 30 6 0.000000209 0.000001426 0.000002073 31 6 0.000000289 0.000002488 0.000002761 32 1 -0.000000163 -0.000001833 -0.000003615 33 1 -0.000000373 -0.000002076 0.000002095 34 1 -0.000000548 -0.000003591 0.000000395 35 1 0.000000523 0.000002954 -0.000003233 36 1 0.000000488 0.000002320 -0.000004698 37 1 0.000000322 0.000001158 -0.000005754 38 1 0.000000270 0.000002121 0.000002223 39 1 0.000000601 0.000004208 -0.000000225 40 1 -0.000000199 -0.000001843 -0.000003674 41 1 0.000000789 0.000005210 -0.000001468 42 1 -0.000000673 -0.000004281 0.000002476 43 1 -0.000000768 -0.000005457 -0.000000840 44 1 0.000000041 0.000001389 0.000007001 45 1 -0.000000629 -0.000003874 0.000000518 46 1 0.000000359 0.000002792 0.000000153 47 1 -0.000000389 -0.000002043 0.000001998 48 1 0.000000612 0.000004651 0.000001656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007001 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000032 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 52 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 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00287 0.00477 0.00532 Eigenvalues --- 0.00561 0.00988 0.01327 0.01467 0.01509 Eigenvalues --- 0.01536 0.01804 0.01896 0.02032 0.02043 Eigenvalues --- 0.02115 0.02123 0.02132 0.02155 0.02171 Eigenvalues --- 0.02175 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02268 0.02278 0.02357 Eigenvalues --- 0.02393 0.02466 0.02871 0.03868 0.03977 Eigenvalues --- 0.04617 0.04867 0.05060 0.05460 0.05636 Eigenvalues --- 0.05674 0.05908 0.06148 0.06283 0.07020 Eigenvalues --- 0.07799 0.08182 0.08314 0.09292 0.12372 Eigenvalues --- 0.14645 0.15723 0.15897 0.15990 0.15999 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16037 Eigenvalues --- 0.16048 0.16082 0.16099 0.16317 0.17362 Eigenvalues --- 0.17596 0.19413 0.19572 0.21425 0.22009 Eigenvalues --- 0.22568 0.23042 0.23388 0.23449 0.23841 Eigenvalues --- 0.24172 0.24305 0.24750 0.24943 0.24991 Eigenvalues --- 0.25050 0.25243 0.25713 0.26039 0.27181 Eigenvalues --- 0.27697 0.28500 0.29451 0.30362 0.30808 Eigenvalues --- 0.32282 0.33247 0.33802 0.34355 0.34366 Eigenvalues --- 0.34511 0.34567 0.34607 0.34827 0.35331 Eigenvalues --- 0.35379 0.35448 0.35471 0.35559 0.35651 Eigenvalues --- 0.35691 0.35810 0.35964 0.36058 0.36635 Eigenvalues --- 0.36957 0.41565 0.42196 0.42307 0.42441 Eigenvalues --- 0.43220 0.43966 0.45208 0.45274 0.45796 Eigenvalues --- 0.46732 0.47020 0.47136 0.47406 0.47683 Eigenvalues --- 0.48075 0.48280 0.49854 0.49967 0.51065 Eigenvalues --- 0.52230 0.53367 0.54641 0.55485 0.58905 Eigenvalues --- 0.62310 0.63270 1.22547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-6.38428037D-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= 1.07343613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000223 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 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0.00000 -0.00111 D103 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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=-4.279508D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463333 2.590223 2 9 0 -3.559237 -1.032241 1.725580 3 9 0 -6.951385 -0.992167 -1.509287 4 8 0 -0.808943 0.390010 -1.203142 5 7 0 -2.248180 1.997367 0.860093 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025975 2.787793 -0.225279 8 7 0 -3.928461 3.412570 0.843223 9 7 0 8.788623 0.601334 -1.730258 10 6 0 -1.522583 -0.148614 -0.111015 11 6 0 -0.843423 -1.504852 0.246833 12 6 0 -1.420193 0.829669 1.081703 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975009 15 6 0 0.514968 -1.314130 0.856838 16 6 0 -3.938973 -0.816877 0.439991 17 6 0 -3.441783 -0.172458 -1.786960 18 6 0 2.686995 -0.897978 1.032972 19 6 0 -5.272552 -1.026810 0.130730 20 6 0 -4.769497 -0.370992 -2.151257 21 6 0 -3.388887 2.375585 1.466478 22 6 0 2.413390 -1.098335 2.367221 23 6 0 -5.663614 -0.796056 -1.180323 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062771 3.616442 -0.179610 26 6 0 5.137467 -0.439738 1.264466 27 6 0 4.124789 -0.398465 -0.927108 28 6 0 6.368048 -0.137393 0.709300 29 6 0 5.351211 -0.096009 -1.494299 30 6 0 6.486146 0.037160 -0.679483 31 6 0 7.750335 0.347189 -1.256326 32 1 0 -1.484368 -1.973052 1.002714 33 1 0 -0.378954 1.148511 1.184841 34 1 0 -1.743001 0.371847 2.017646 35 1 0 -0.114834 -1.967038 -1.734304 36 1 0 -1.749477 -2.572390 -1.408165 37 1 0 -0.344342 -3.385411 -0.699414 38 1 0 -1.062430 1.327939 -1.271246 39 1 0 -2.720118 0.155201 -2.527648 40 1 0 -5.976212 -1.355164 0.885322 41 1 0 -5.111552 -0.201554 -3.165475 42 1 0 -3.769935 1.876584 2.347006 43 1 0 3.086805 -1.061550 3.211688 44 1 0 -3.185819 4.400341 -0.913682 45 1 0 5.065972 -0.571317 2.339736 46 1 0 3.243803 -0.501674 -1.551119 47 1 0 7.244011 -0.034489 1.340907 48 1 0 5.441026 0.039107 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055693 2.985287 0.000000 6 N 2.573682 5.379541 8.719003 3.124942 4.937532 7 N 5.808851 4.555152 6.340066 2.861250 1.360949 8 N 6.984107 4.546561 5.837301 4.801549 2.196913 9 N 9.350947 12.925982 15.822008 9.614353 11.422340 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128359 6.376088 2.812892 5.003904 15 C 1.756516 4.175322 7.838918 2.983346 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624875 18 C 2.543709 6.285948 9.968467 4.345193 5.724409 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357673 4.142950 4.586327 21 C 5.760773 3.421905 5.734834 4.210166 1.346093 22 C 1.710956 6.007357 10.135955 5.034489 5.795259 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673167 11.129759 5.174542 6.764820 25 C 6.932887 5.048413 6.174839 4.066598 2.089484 26 C 4.689985 8.729052 12.415282 6.491330 7.787861 27 C 4.984894 8.153691 11.107342 5.003958 7.039093 28 C 6.064859 10.019209 13.529969 7.446125 8.878024 29 C 6.297766 9.520516 12.335201 6.186152 8.226550 30 C 6.765228 10.384491 13.502420 7.322366 9.083015 31 C 8.184376 11.777139 14.764771 8.559550 10.352421 32 H 2.793324 2.390134 6.095946 3.302432 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970769 6.909373 2.513881 5.196015 36 H 4.847509 3.932892 5.437570 3.114876 5.126049 37 H 3.965920 4.664071 7.073651 3.837108 5.918696 38 H 5.100157 4.559107 6.333983 0.973964 2.529178 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946317 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630736 2.981917 5.763884 4.856020 2.131017 43 H 2.444739 6.810231 11.093136 6.064206 6.583998 44 H 7.886949 6.051288 6.604042 4.670769 3.130452 45 H 4.407689 8.659322 12.625726 6.927536 7.892040 46 H 4.925533 7.569650 10.207065 4.164244 6.497771 47 H 6.759201 10.856042 14.510342 8.455912 9.719121 48 H 7.127218 10.028922 12.480155 6.406678 8.643151 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619681 11.135578 13.275921 0.000000 10 C 3.257052 2.981434 4.402368 10.464480 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652324 2.430931 3.608276 10.591468 1.545994 13 C 4.679384 3.327900 4.134500 11.881994 1.529523 14 C 2.976087 5.405381 6.876974 10.040333 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547014 4.134707 4.248639 12.988957 2.566929 17 C 5.484114 3.634067 4.472935 12.254991 2.548076 18 C 1.377707 6.113934 7.898169 6.863909 4.426149 19 C 6.871680 5.021773 4.692794 14.276931 3.859007 20 C 6.819274 4.605891 4.897918 13.599458 3.841157 21 C 6.169117 2.211219 1.324735 12.714514 3.513283 22 C 2.318429 6.444456 7.930315 7.766712 4.747157 23 C 7.395596 5.195046 4.981769 14.530048 4.325591 24 C 2.451993 6.931051 8.879271 5.400050 5.563462 25 C 6.589832 1.328040 1.355423 12.326837 4.068480 26 C 3.742156 7.996950 9.859451 4.835612 6.806833 27 C 2.835486 6.962521 9.083661 4.836941 5.711501 28 C 4.878231 8.938108 10.892119 3.515160 7.933164 29 C 4.220057 8.021820 10.192470 3.515362 7.011796 30 C 5.078022 8.957036 11.053329 2.593033 8.031028 31 C 6.468525 10.128961 12.255568 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100754 2.718155 4.223939 9.635439 2.160940 34 H 4.053849 3.308714 3.924474 11.180991 2.202421 35 H 2.748632 5.342101 7.080083 9.266505 2.814870 36 H 4.022579 5.496111 6.755476 11.010351 2.758400 37 H 3.185462 6.415696 7.838252 10.018374 3.494471 38 H 3.844707 2.038048 4.126839 9.888473 1.933413 39 H 5.241817 3.565569 4.840797 11.544955 2.714131 40 H 7.613263 5.831115 5.189059 15.121822 4.720514 41 H 7.551186 5.205933 5.525510 13.997120 4.713092 42 H 6.470544 3.238572 2.155399 13.265283 3.897933 43 H 3.361379 7.264345 8.651088 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589142 4.909543 45 H 4.100725 8.255824 9.950413 5.638980 7.042294 46 H 2.457602 6.352087 8.514432 5.656302 4.991691 47 H 5.844516 9.815848 11.702736 3.496020 8.886747 48 H 4.851997 8.294295 10.526043 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649700 1.396586 3.588755 4.893768 18 C 3.667446 4.456022 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849725 5.839963 20 C 4.738199 4.807437 2.440928 4.651969 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076752 5.076058 2.796134 5.168727 6.526354 24 C 4.931254 5.629300 7.047411 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681894 8.310134 6.608632 4.722099 27 C 5.223539 6.024157 7.124954 5.282937 4.129372 28 C 7.354531 7.856882 9.433623 7.668510 5.972020 29 C 6.587099 7.303738 8.403612 6.555108 5.513702 30 C 7.547082 8.138800 9.484078 7.653672 6.311992 31 C 8.918645 9.476168 10.789512 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110166 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895141 2.130899 3.585316 4.907082 40 H 5.174514 5.056616 3.427929 5.639416 6.491372 41 H 5.617772 5.720846 3.426245 5.351356 7.005324 42 H 4.940578 2.866759 3.709313 6.205279 5.546318 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338192 6.753943 8.535219 6.950274 4.843799 46 H 4.576506 5.518794 6.321875 4.472743 3.728925 47 H 8.292500 8.711050 10.397973 8.663970 6.866719 48 H 7.056636 7.811197 8.691442 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398248 4.132818 6.915236 4.112020 4.747397 22 C 6.644241 7.238613 1.376670 8.005042 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147339 25 C 4.561355 4.133157 7.410138 5.151624 4.764445 26 C 9.121610 9.109675 2.503675 10.488017 10.479495 27 C 8.189523 7.618624 2.481668 9.477545 8.978174 28 C 10.332904 10.122515 3.772718 11.688856 11.501402 29 C 9.516756 8.798195 3.758763 10.787560 10.145735 30 C 10.519777 9.991708 4.270894 11.834503 11.358794 31 C 11.868971 11.216734 5.694624 13.168424 12.572306 32 H 2.771007 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689339 5.458064 5.719729 34 H 2.953701 4.202042 4.712420 4.239625 5.204924 35 H 4.546918 3.780460 4.080559 5.564569 4.938329 36 H 3.360267 2.960922 5.333394 4.143557 3.810361 37 H 4.562564 4.593470 4.286898 5.526246 5.547663 38 H 3.975308 2.859803 4.931766 5.023495 4.171706 39 H 3.352227 1.084794 6.559273 3.870277 2.149070 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304545 4.625574 7.149603 3.949612 5.126899 43 H 7.556700 8.270394 2.221127 8.909116 9.537270 44 H 5.442337 4.662469 8.145648 5.907556 5.177379 45 H 9.206430 9.464174 2.733837 10.581694 10.814138 46 H 7.460304 6.697840 2.672942 8.696705 8.036803 47 H 11.246463 11.135025 4.648315 12.614023 12.515303 48 H 9.887338 8.919508 4.628505 11.099325 10.227211 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015675 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234156 0.000000 26 C 8.981402 3.011714 11.080041 1.404342 9.261849 27 C 8.359422 3.777738 9.799746 1.403848 8.266755 28 C 10.103770 4.394477 12.196942 2.426249 10.189297 29 C 9.553235 4.954471 11.041513 2.426297 9.290091 30 C 10.372544 5.211439 12.188591 2.807018 10.209944 31 C 11.645185 6.610796 13.462794 4.230759 11.347713 32 H 4.770002 4.221318 4.859739 5.680580 5.927199 33 H 3.262626 3.774059 6.107615 4.757474 3.892978 34 H 2.650980 4.422581 5.192514 6.020993 4.134867 35 H 6.310532 4.895821 5.697986 4.861720 6.502511 36 H 5.952621 5.809977 4.304386 6.361607 6.444821 37 H 6.866544 4.715936 5.935545 5.297397 7.529011 38 H 3.742339 5.586284 5.068581 5.674460 3.229594 39 H 4.618485 7.203054 3.374069 7.385817 4.196532 40 H 4.577169 8.523344 2.162685 10.010632 5.859956 41 H 5.573527 9.382947 2.144536 9.808626 5.262128 42 H 1.081447 6.861782 4.813634 8.359139 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438115 44 H 3.131458 8.505932 5.763081 8.844123 1.080972 45 H 8.996191 2.704569 11.294482 2.164001 9.484771 46 H 7.834353 4.049565 8.919990 2.147520 7.655899 47 H 10.903337 5.051732 13.173586 3.409847 11.039521 48 H 9.984786 5.899788 11.222013 3.410148 9.529523 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802079 6.137278 8.069459 7.515551 8.390461 33 H 5.741061 5.209335 6.884891 6.446815 7.200029 34 H 6.968988 6.610288 8.231659 7.929722 8.666336 35 H 6.237944 4.591993 7.165651 5.782387 6.978711 36 H 7.689029 6.282068 8.735392 7.520615 8.669846 37 H 6.525645 5.380225 7.588825 6.625053 7.640023 38 H 6.927716 5.477787 7.828267 6.573597 7.680970 39 H 8.745040 7.051313 9.651849 8.141085 9.390684 40 H 11.157760 10.306813 12.405430 11.642962 12.637149 41 H 11.167968 9.505739 12.116072 10.595914 11.863547 42 H 9.267095 8.844339 10.465031 10.091682 10.850360 43 H 2.895435 4.318185 4.228778 5.310943 5.282414 44 H 9.871564 8.744924 10.700535 9.666186 10.613157 45 H 1.085648 3.404111 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873384 2.146850 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525654 3.316514 0.000000 34 H 10.042058 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931196 2.488305 4.909997 4.843103 1.770721 38 H 8.867183 4.030567 2.555719 3.492005 3.459659 39 H 10.549100 4.303485 4.500032 4.654179 3.452650 40 H 13.996527 4.535661 6.139005 4.710074 6.449231 41 H 13.014381 5.802454 6.568517 6.208113 5.489297 42 H 12.167156 4.674466 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583008 5.177585 5.960976 44 H 11.668115 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825702 6.881527 6.736957 46 H 4.595249 5.571590 4.830420 6.194137 3.668963 47 H 2.673512 8.947458 7.715792 9.021611 8.206356 48 H 2.673172 8.046935 7.012826 8.528804 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104051 4.639254 2.387842 0.000000 40 H 4.960544 6.192839 5.999590 4.952950 0.000000 41 H 4.473539 6.240569 4.724705 2.500611 4.299698 42 H 6.162542 6.978822 4.552289 5.275180 4.177125 43 H 6.856770 5.698229 6.559154 8.254744 9.361434 44 H 7.136285 8.290828 3.751837 4.565411 6.644437 45 H 8.031276 6.813740 7.362315 9.210995 11.165104 46 H 5.407508 4.681465 4.687159 6.078934 9.574620 47 H 9.740697 8.542523 8.813429 10.690442 13.293834 48 H 7.737332 6.977529 6.755381 8.162065 12.009007 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509673 0.000000 44 H 5.473249 4.164447 9.284219 0.000000 45 H 11.576963 9.168725 2.217595 10.168291 0.000000 46 H 8.515173 8.369230 4.798170 8.110247 4.296964 47 H 13.152769 11.223700 4.673012 11.555615 2.455545 48 H 10.572272 10.600291 6.336225 9.806960 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831643593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1628 1464. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1357 387. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000673 -0.000004506 -0.000002018 2 9 -0.000000405 -0.000003183 -0.000002473 3 9 0.000000470 0.000002272 -0.000003294 4 8 0.000000295 0.000001999 0.000000648 5 7 -0.000000335 -0.000001556 0.000003021 6 7 0.000000151 -0.000000256 -0.000001081 7 7 -0.000000105 0.000000208 0.000004574 8 7 -0.000000471 -0.000001620 0.000005138 9 7 0.000000453 0.000003364 0.000003476 10 6 0.000000053 0.000000132 -0.000000440 11 6 -0.000000049 -0.000000503 -0.000002662 12 6 -0.000000345 -0.000001907 0.000001277 13 6 0.000000182 0.000000653 -0.000001223 14 6 0.000000357 0.000001614 -0.000004180 15 6 -0.000000063 -0.000001489 -0.000001970 16 6 -0.000000168 -0.000001002 -0.000002200 17 6 0.000000429 0.000002910 -0.000001042 18 6 -0.000000285 -0.000001721 -0.000000769 19 6 -0.000000017 -0.000000491 -0.000002980 20 6 0.000000508 0.000003457 -0.000001645 21 6 -0.000000418 -0.000002799 0.000003426 22 6 -0.000000520 -0.000003997 -0.000001194 23 6 0.000000352 0.000001755 -0.000002617 24 6 -0.000000160 -0.000000662 0.000000205 25 6 -0.000000035 0.000000091 0.000005650 26 6 -0.000000468 -0.000002028 0.000000745 27 6 0.000000234 0.000001747 0.000000677 28 6 -0.000000171 -0.000000997 0.000001711 29 6 0.000000231 0.000002772 0.000001394 30 6 0.000000141 0.000001430 0.000001883 31 6 0.000000364 0.000002501 0.000002793 32 1 -0.000000207 -0.000001854 -0.000003568 33 1 -0.000000364 -0.000002129 0.000002096 34 1 -0.000000552 -0.000003618 0.000000412 35 1 0.000000526 0.000002966 -0.000003226 36 1 0.000000450 0.000002323 -0.000004702 37 1 0.000000321 0.000001157 -0.000005740 38 1 0.000000251 0.000002105 0.000002230 39 1 0.000000648 0.000004224 -0.000000238 40 1 -0.000000163 -0.000001832 -0.000003691 41 1 0.000000820 0.000005214 -0.000001453 42 1 -0.000000715 -0.000004276 0.000002492 43 1 -0.000000811 -0.000005460 -0.000000845 44 1 0.000000016 0.000001423 0.000006990 45 1 -0.000000576 -0.000003854 0.000000515 46 1 0.000000470 0.000002797 0.000000199 47 1 -0.000000310 -0.000002023 0.000002030 48 1 0.000000662 0.000004649 0.000001668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006990 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000030 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 53 Trust test= 0.00D+00 RLast= 6.08D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00218 0.00288 0.00477 0.00533 Eigenvalues --- 0.00561 0.00988 0.01327 0.01467 0.01509 Eigenvalues --- 0.01534 0.01804 0.01896 0.02032 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02155 0.02171 Eigenvalues --- 0.02175 0.02194 0.02208 0.02213 0.02231 Eigenvalues --- 0.02241 0.02258 0.02268 0.02278 0.02360 Eigenvalues --- 0.02392 0.02466 0.02871 0.03871 0.03983 Eigenvalues --- 0.04621 0.04868 0.05060 0.05461 0.05636 Eigenvalues --- 0.05675 0.05908 0.06161 0.06286 0.07021 Eigenvalues --- 0.07791 0.08186 0.08315 0.09294 0.12373 Eigenvalues --- 0.14638 0.15726 0.15896 0.15990 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16036 Eigenvalues --- 0.16049 0.16085 0.16097 0.16319 0.17364 Eigenvalues --- 0.17597 0.19412 0.19561 0.21423 0.22009 Eigenvalues --- 0.22568 0.23022 0.23389 0.23443 0.23855 Eigenvalues --- 0.24171 0.24304 0.24738 0.24942 0.24991 Eigenvalues --- 0.25052 0.25243 0.25720 0.26037 0.27195 Eigenvalues --- 0.27666 0.28515 0.29444 0.30352 0.30806 Eigenvalues --- 0.32298 0.33258 0.33808 0.34361 0.34376 Eigenvalues --- 0.34512 0.34567 0.34609 0.34826 0.35329 Eigenvalues --- 0.35377 0.35454 0.35474 0.35558 0.35652 Eigenvalues --- 0.35690 0.35809 0.35961 0.36060 0.36657 Eigenvalues --- 0.36919 0.41550 0.42202 0.42334 0.42457 Eigenvalues --- 0.43228 0.43990 0.45196 0.45269 0.45789 Eigenvalues --- 0.46726 0.47061 0.47168 0.47398 0.47692 Eigenvalues --- 0.48082 0.48305 0.49812 0.49994 0.50998 Eigenvalues --- 0.52217 0.53386 0.54644 0.55473 0.58937 Eigenvalues --- 0.62319 0.63253 1.22511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.59003033D-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= 1.07324514D-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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 -0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 -0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 -0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 -0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87597 -0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11251 0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 -0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92747 A33 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.98678 0.00000 0.00000 0.00000 0.00000 1.98678 A37 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 0.00000 0.00000 -0.00000 -0.00000 2.04509 A41 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 0.00000 0.00000 0.00000 0.00000 2.00094 A46 2.08128 0.00000 0.00000 0.00000 0.00000 2.08128 A47 2.20096 -0.00000 0.00000 -0.00000 -0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 -0.00000 -0.00000 2.11310 A50 2.12446 -0.00000 0.00000 0.00000 0.00000 2.12446 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A54 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 0.00000 0.00000 0.00000 0.00000 2.13616 A56 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A57 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A58 2.10452 -0.00000 0.00000 -0.00000 -0.00000 2.10452 A59 2.25044 -0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 A62 2.13043 0.00000 0.00000 0.00000 0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 0.00000 0.00000 0.00000 0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 -0.00000 0.00000 -0.00000 -0.00000 2.15176 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A71 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 -0.00000 0.00000 0.00000 0.00000 2.07268 A74 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A77 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A78 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A79 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A80 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A81 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A84 3.14171 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14211 0.00000 0.00000 0.00000 0.00000 3.14211 D1 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D2 -3.12823 -0.00000 0.00000 0.00000 0.00000 -3.12823 D3 -0.00655 -0.00000 0.00000 -0.00000 -0.00000 -0.00655 D4 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D5 -2.87460 -0.00000 0.00000 -0.00000 -0.00000 -2.87460 D6 -0.79951 -0.00000 0.00000 -0.00000 -0.00000 -0.79951 D7 1.32431 0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.00384 0.00000 0.00000 0.00000 0.00000 3.00384 D9 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D10 -1.03696 -0.00000 0.00000 -0.00000 -0.00000 -1.03696 D11 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-3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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=-3.732269D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559237 -1.032240 1.725579 3 9 0 -6.951384 -0.992168 -1.509289 4 8 0 -0.808942 0.390012 -1.203141 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787795 -0.225277 8 7 0 -3.928464 3.412568 0.843226 9 7 0 8.788625 0.601330 -1.730259 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439990 17 6 0 -3.441782 -0.172457 -1.786961 18 6 0 2.686995 -0.897976 1.032972 19 6 0 -5.272551 -1.026811 0.130729 20 6 0 -4.769496 -0.370993 -2.151258 21 6 0 -3.388890 2.375584 1.466480 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179607 26 6 0 5.137467 -0.439735 1.264466 27 6 0 4.124790 -0.398468 -0.927108 28 6 0 6.368048 -0.137392 0.709300 29 6 0 5.351212 -0.096014 -1.494300 30 6 0 6.486147 0.037158 -0.679484 31 6 0 7.750337 0.347186 -1.256327 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378955 1.148512 1.184843 34 1 0 -1.743002 0.371846 2.017646 35 1 0 -0.114834 -1.967036 -1.734305 36 1 0 -1.749477 -2.572388 -1.408165 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327941 -1.271245 39 1 0 -2.720117 0.155201 -2.527648 40 1 0 -5.976212 -1.355164 0.885320 41 1 0 -5.111551 -0.201554 -3.165476 42 1 0 -3.769937 1.876581 2.347007 43 1 0 3.086805 -1.061547 3.211687 44 1 0 -3.185821 4.400342 -0.913678 45 1 0 5.065971 -0.571312 2.339736 46 1 0 3.243804 -0.501680 -1.551120 47 1 0 7.244011 -0.034485 1.340907 48 1 0 5.441028 0.039100 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412690 6.055693 2.985288 0.000000 6 N 2.573683 5.379543 8.719003 3.124942 4.937534 7 N 5.808850 4.555150 6.340066 2.861250 1.360949 8 N 6.984105 4.546559 5.837300 4.801550 2.196913 9 N 9.350947 12.925984 15.822008 9.614354 11.422344 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376086 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285949 9.968466 4.345192 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357673 4.142950 4.586328 21 C 5.760772 3.421903 5.734834 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034489 5.795259 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174542 6.764822 25 C 6.932885 5.048412 6.174839 4.066599 2.089484 26 C 4.689985 8.729052 12.415282 6.491329 7.787861 27 C 4.984894 8.153692 11.107342 5.003960 7.039097 28 C 6.064859 10.019210 13.529968 7.446125 8.878025 29 C 6.297766 9.520518 12.335202 6.186154 8.226555 30 C 6.765227 10.384493 13.502420 7.322367 9.083018 31 C 8.184376 11.777141 14.764771 8.559552 10.352425 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175951 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440151 4.970770 6.909371 2.513881 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126048 37 H 3.965921 4.664072 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946317 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407344 42 H 5.630734 2.981914 5.763883 4.856020 2.131017 43 H 2.444739 6.810231 11.093136 6.064205 6.583997 44 H 7.886947 6.051286 6.604042 4.670770 3.130451 45 H 4.407689 8.659322 12.625725 6.927534 7.892038 46 H 4.925533 7.569652 10.207066 4.164248 6.497777 47 H 6.759200 10.856043 14.510342 8.455912 9.719121 48 H 7.127218 10.028924 12.480155 6.406680 8.643157 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135583 13.275926 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591471 1.545994 13 C 4.679385 3.327900 4.134500 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541310 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484114 3.634069 4.472935 12.254991 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426150 19 C 6.871680 5.021773 4.692793 14.276932 3.859007 20 C 6.819274 4.605892 4.897919 13.599459 3.841158 21 C 6.169119 2.211219 1.324735 12.714518 3.513283 22 C 2.318429 6.444455 7.930315 7.766711 4.747157 23 C 7.395596 5.195046 4.981769 14.530048 4.325591 24 C 2.451993 6.931053 8.879273 5.400051 5.563462 25 C 6.589833 1.328039 1.355423 12.326843 4.068480 26 C 3.742156 7.996950 9.859451 4.835612 6.806832 27 C 2.835486 6.962526 9.083666 4.836941 5.711503 28 C 4.878230 8.938109 10.892121 3.515160 7.933164 29 C 4.220057 8.021826 10.192476 3.515362 7.011798 30 C 5.078022 8.957040 11.053333 2.593033 8.031029 31 C 6.468525 10.128965 12.255573 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635442 2.160940 34 H 4.053850 3.308714 3.924474 11.180993 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022579 5.496111 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018372 3.494471 38 H 3.844708 2.038049 4.126839 9.888476 1.933413 39 H 5.241817 3.565570 4.840799 11.544955 2.714131 40 H 7.613263 5.831114 5.189057 15.121822 4.720515 41 H 7.551185 5.205934 5.525511 13.997119 4.713092 42 H 6.470544 3.238572 2.155399 13.265287 3.897932 43 H 3.361379 7.264344 8.651087 7.726496 5.755019 44 H 7.319445 2.102247 2.148005 12.589148 4.909543 45 H 4.100724 8.255822 9.950411 5.638981 7.042293 46 H 2.457602 6.352094 8.514438 5.656302 4.991694 47 H 5.844515 9.815848 11.702737 3.496020 8.886747 48 H 4.851997 8.294302 10.526050 3.496104 7.386426 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681894 8.310133 6.608632 4.722099 27 C 5.223539 6.024160 7.124955 5.282936 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972019 29 C 6.587099 7.303741 8.403613 6.555107 5.513702 30 C 7.547082 8.138802 9.484078 7.653671 6.311991 31 C 8.918645 9.476171 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585315 4.907082 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617772 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866759 3.709312 6.205278 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233168 7.034610 45 H 6.338191 6.753941 8.535218 6.950275 4.843798 46 H 4.576507 5.518799 6.321877 4.472742 3.728925 47 H 8.292500 8.711050 10.397973 8.663970 6.866719 48 H 7.056636 7.811202 8.691443 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398247 4.132818 6.915237 4.112019 4.747398 22 C 6.644242 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779128 1.463986 9.284299 9.147339 25 C 4.561354 4.133158 7.410139 5.151624 4.764447 26 C 9.121610 9.109674 2.503675 10.488017 10.479495 27 C 8.189524 7.618625 2.481668 9.477545 8.978175 28 C 10.332904 10.122515 3.772718 11.688856 11.501401 29 C 9.516757 8.798196 3.758763 10.787560 10.145735 30 C 10.519778 9.991708 4.270894 11.834503 11.358794 31 C 11.868972 11.216734 5.694624 13.168425 12.572306 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202042 4.712420 4.239625 5.204925 35 H 4.546918 3.780459 4.080559 5.564568 4.938327 36 H 3.360266 2.960921 5.333394 4.143556 3.810360 37 H 4.562564 4.593469 4.286897 5.526245 5.547662 38 H 3.975307 2.859803 4.931767 5.023495 4.171706 39 H 3.352227 1.084794 6.559273 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304543 4.625574 7.149604 3.949610 5.126899 43 H 7.556700 8.270394 2.221127 8.909116 9.537269 44 H 5.442337 4.662471 8.145649 5.907555 5.177380 45 H 9.206430 9.464173 2.733837 10.581693 10.814137 46 H 7.460306 6.697841 2.672942 8.696706 8.036804 47 H 11.246463 11.135025 4.648315 12.614023 12.515303 48 H 9.887340 8.919509 4.628504 11.099326 10.227212 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715850 8.826914 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234158 0.000000 26 C 8.981402 3.011713 11.080040 1.404342 9.261849 27 C 8.359427 3.777738 9.799747 1.403848 8.266760 28 C 10.103771 4.394477 12.196941 2.426249 10.189298 29 C 9.553240 4.954470 11.041514 2.426297 9.290097 30 C 10.372548 5.211439 12.188592 2.807018 10.209948 31 C 11.645189 6.610796 13.462794 4.230760 11.347718 32 H 4.770001 4.221318 4.859739 5.680579 5.927198 33 H 3.262626 3.774058 6.107616 4.757476 3.892978 34 H 2.650980 4.422580 5.192514 6.020994 4.134866 35 H 6.310531 4.895822 5.697985 4.861719 6.502512 36 H 5.952620 5.809977 4.304384 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586284 5.068581 5.674461 3.229594 39 H 4.618486 7.203053 3.374069 7.385816 4.196534 40 H 4.577167 8.523345 2.162685 10.010632 5.859954 41 H 5.573528 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861782 4.813633 8.359141 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844125 1.080972 45 H 8.996190 2.704569 11.294481 2.164001 9.484769 46 H 7.834359 4.049564 8.919991 2.147520 7.655906 47 H 10.903338 5.051731 13.173586 3.409847 11.039521 48 H 9.984792 5.899787 11.222014 3.410148 9.529531 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741061 5.209339 6.884892 6.446819 7.200032 34 H 6.968988 6.610291 8.231659 7.929724 8.666338 35 H 6.237944 4.591992 7.165651 5.782387 6.978710 36 H 7.689029 6.282067 8.735392 7.520615 8.669845 37 H 6.525645 5.380223 7.588825 6.625050 7.640022 38 H 6.927716 5.477790 7.828267 6.573600 7.680972 39 H 8.745038 7.051314 9.651848 8.141085 9.390684 40 H 11.157760 10.306814 12.405430 11.642963 12.637150 41 H 11.167967 9.505739 12.116072 10.595914 11.863547 42 H 9.267096 8.844343 10.465032 10.091686 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871564 8.744930 10.700537 9.666193 10.613161 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525657 3.316513 0.000000 34 H 10.042061 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555720 3.492005 3.459659 39 H 10.549100 4.303485 4.500032 4.654180 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014382 5.802453 6.568517 6.208113 5.489295 42 H 12.167159 4.674465 3.657795 2.545815 6.692554 43 H 6.610311 5.158102 4.583007 5.177584 5.960976 44 H 11.668120 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825701 6.881525 6.736957 46 H 4.595249 5.571589 4.830426 6.194140 3.668962 47 H 2.673512 8.947458 7.715792 9.021611 8.206357 48 H 2.673172 8.046935 7.012831 8.528807 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639253 2.387842 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240568 4.724705 2.500611 4.299698 42 H 6.162540 6.978821 4.552290 5.275181 4.177123 43 H 6.856770 5.698230 6.559153 8.254743 9.361435 44 H 7.136285 8.290829 3.751838 4.565413 6.644435 45 H 8.031276 6.813740 7.362313 9.210994 11.165104 46 H 5.407507 4.681462 4.687164 6.078935 9.574621 47 H 9.740697 8.542523 8.813429 10.690442 13.293835 48 H 7.737330 6.977526 6.755386 8.162066 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422132 7.509672 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576961 9.168723 2.217595 10.168289 0.000000 46 H 8.515174 8.369234 4.798170 8.110255 4.296964 47 H 13.152768 11.223701 4.673011 11.555615 2.455545 48 H 10.572272 10.600297 6.336224 9.806969 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831437531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2632 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3185 616. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000658 -0.000004515 -0.000001991 2 9 -0.000000407 -0.000003193 -0.000002484 3 9 0.000000371 0.000002256 -0.000003315 4 8 0.000000270 0.000002045 0.000000692 5 7 -0.000000291 -0.000001614 0.000003019 6 7 0.000000130 -0.000000318 -0.000001010 7 7 -0.000000129 0.000000270 0.000004553 8 7 -0.000000416 -0.000001655 0.000005099 9 7 0.000000386 0.000003346 0.000003529 10 6 -0.000000019 0.000000082 -0.000000456 11 6 -0.000000107 -0.000000506 -0.000002667 12 6 -0.000000356 -0.000001958 0.000001268 13 6 0.000000095 0.000000675 -0.000001287 14 6 0.000000347 0.000001615 -0.000004185 15 6 -0.000000086 -0.000001458 -0.000002083 16 6 -0.000000008 -0.000000945 -0.000002272 17 6 0.000000481 0.000002893 -0.000000917 18 6 -0.000000351 -0.000001690 -0.000000803 19 6 -0.000000010 -0.000000515 -0.000002884 20 6 0.000000617 0.000003488 -0.000001675 21 6 -0.000000473 -0.000002773 0.000003495 22 6 -0.000000457 -0.000004003 -0.000001162 23 6 0.000000337 0.000001765 -0.000002678 24 6 -0.000000091 -0.000000663 0.000000359 25 6 -0.000000049 0.000000129 0.000005611 26 6 -0.000000427 -0.000002008 0.000000675 27 6 0.000000151 0.000001717 0.000000717 28 6 -0.000000260 -0.000001019 0.000001849 29 6 0.000000215 0.000002773 0.000001256 30 6 0.000000097 0.000001406 0.000002055 31 6 0.000000613 0.000002564 0.000002630 32 1 -0.000000184 -0.000001852 -0.000003569 33 1 -0.000000358 -0.000002104 0.000002094 34 1 -0.000000541 -0.000003623 0.000000409 35 1 0.000000525 0.000002962 -0.000003224 36 1 0.000000479 0.000002326 -0.000004692 37 1 0.000000326 0.000001154 -0.000005739 38 1 0.000000271 0.000002097 0.000002231 39 1 0.000000613 0.000004208 -0.000000212 40 1 -0.000000194 -0.000001843 -0.000003670 41 1 0.000000805 0.000005212 -0.000001462 42 1 -0.000000706 -0.000004265 0.000002489 43 1 -0.000000816 -0.000005465 -0.000000839 44 1 0.000000017 0.000001407 0.000007004 45 1 -0.000000562 -0.000003854 0.000000482 46 1 0.000000438 0.000002804 0.000000156 47 1 -0.000000313 -0.000002025 0.000001991 48 1 0.000000687 0.000004668 0.000001616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007004 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000037 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 54 Trust test= 0.00D+00 RLast= 6.00D-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 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00220 0.00286 0.00478 0.00533 Eigenvalues --- 0.00560 0.00988 0.01327 0.01468 0.01509 Eigenvalues --- 0.01534 0.01804 0.01897 0.02032 0.02043 Eigenvalues --- 0.02115 0.02123 0.02132 0.02155 0.02171 Eigenvalues --- 0.02175 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02268 0.02279 0.02358 Eigenvalues --- 0.02392 0.02466 0.02872 0.03874 0.03986 Eigenvalues --- 0.04625 0.04871 0.05060 0.05462 0.05636 Eigenvalues --- 0.05675 0.05909 0.06165 0.06288 0.07023 Eigenvalues --- 0.07798 0.08186 0.08316 0.09296 0.12376 Eigenvalues --- 0.14637 0.15724 0.15885 0.15989 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16010 0.16036 Eigenvalues --- 0.16048 0.16080 0.16100 0.16320 0.17369 Eigenvalues --- 0.17602 0.19413 0.19549 0.21392 0.22005 Eigenvalues --- 0.22569 0.22989 0.23390 0.23439 0.23850 Eigenvalues --- 0.24180 0.24285 0.24729 0.24943 0.24994 Eigenvalues --- 0.25057 0.25244 0.25718 0.26041 0.27192 Eigenvalues --- 0.27684 0.28553 0.29448 0.30356 0.30805 Eigenvalues --- 0.32337 0.33266 0.33807 0.34361 0.34378 Eigenvalues --- 0.34511 0.34563 0.34610 0.34826 0.35331 Eigenvalues --- 0.35379 0.35455 0.35482 0.35560 0.35654 Eigenvalues --- 0.35698 0.35810 0.35959 0.36059 0.36668 Eigenvalues --- 0.36873 0.41550 0.42206 0.42267 0.42477 Eigenvalues --- 0.43251 0.44002 0.45213 0.45272 0.45837 Eigenvalues --- 0.46735 0.47050 0.47204 0.47412 0.47680 Eigenvalues --- 0.48091 0.48310 0.49722 0.50002 0.50999 Eigenvalues --- 0.52222 0.53397 0.54653 0.55485 0.58918 Eigenvalues --- 0.62328 0.63257 1.22538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.63623716D-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= 1.07410962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63916 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 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 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.111265D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463333 2.590222 2 9 0 -3.559236 -1.032240 1.725580 3 9 0 -6.951386 -0.992169 -1.509284 4 8 0 -0.808944 0.390010 -1.203144 5 7 0 -2.248179 1.997368 0.860092 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025975 2.787793 -0.225281 8 7 0 -3.928460 3.412571 0.843224 9 7 0 8.788625 0.601334 -1.730256 10 6 0 -1.522583 -0.148613 -0.111016 11 6 0 -0.843423 -1.504852 0.246832 12 6 0 -1.420193 0.829670 1.081702 13 6 0 -2.986391 -0.387954 -0.484412 14 6 0 -0.758663 -2.413165 -0.975010 15 6 0 0.514968 -1.314129 0.856837 16 6 0 -3.938973 -0.816877 0.439992 17 6 0 -3.441784 -0.172459 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272552 -1.026811 0.130732 20 6 0 -4.769498 -0.370994 -2.151256 21 6 0 -3.388886 2.375587 1.466478 22 6 0 2.413389 -1.098334 2.367220 23 6 0 -5.663615 -0.796057 -1.180321 24 6 0 3.994997 -0.576526 0.459340 25 6 0 -3.062770 3.616442 -0.179611 26 6 0 5.137467 -0.439741 1.264466 27 6 0 4.124789 -0.398461 -0.927107 28 6 0 6.368048 -0.137397 0.709301 29 6 0 5.351211 -0.096006 -1.494298 30 6 0 6.486147 0.037160 -0.679482 31 6 0 7.750337 0.347189 -1.256325 32 1 0 -1.484368 -1.973052 1.002713 33 1 0 -0.378954 1.148511 1.184839 34 1 0 -1.743000 0.371847 2.017644 35 1 0 -0.114834 -1.967038 -1.734305 36 1 0 -1.749477 -2.572390 -1.408166 37 1 0 -0.344341 -3.385411 -0.699415 38 1 0 -1.062431 1.327939 -1.271248 39 1 0 -2.720120 0.155199 -2.527648 40 1 0 -5.976211 -1.355164 0.885324 41 1 0 -5.111555 -0.201556 -3.165474 42 1 0 -3.769933 1.876586 2.347006 43 1 0 3.086804 -1.061549 3.211687 44 1 0 -3.185819 4.400341 -0.913683 45 1 0 5.065971 -0.571323 2.339736 46 1 0 3.243803 -0.501669 -1.551119 47 1 0 7.244012 -0.034495 1.340909 48 1 0 5.441027 0.039113 -2.567060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422813 0.000000 3 F 8.743196 4.687498 0.000000 4 O 4.502881 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055693 2.985287 0.000000 6 N 2.573683 5.379541 8.719004 3.124943 4.937532 7 N 5.808852 4.555151 6.340067 2.861249 1.360949 8 N 6.984106 4.546562 5.837303 4.801550 2.196913 9 N 9.350947 12.925983 15.822011 9.614355 11.422340 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128359 6.376088 2.812892 5.003904 15 C 1.756516 4.175322 7.838918 2.983346 4.312889 16 C 5.204932 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285947 9.968467 4.345194 5.724409 19 C 6.526274 2.340731 2.347198 4.869333 4.338715 20 C 7.363040 4.114832 2.357673 4.142950 4.586328 21 C 5.760772 3.421906 5.734836 4.210166 1.346093 22 C 1.710956 6.007355 10.135954 5.034490 5.795259 23 C 7.475525 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673166 11.129760 5.174543 6.764820 25 C 6.932886 5.048414 6.174840 4.066598 2.089484 26 C 4.689985 8.729051 12.415283 6.491332 7.787862 27 C 4.984894 8.153690 11.107343 5.003959 7.039091 28 C 6.064859 10.019208 13.529970 7.446127 8.878025 29 C 6.297766 9.520515 12.335203 6.186153 8.226549 30 C 6.765227 10.384491 13.502421 7.322368 9.083015 31 C 8.184376 11.777139 14.764773 8.559553 10.352422 32 H 2.793324 2.390134 6.095945 3.302432 4.045736 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909374 2.513880 5.196015 36 H 4.847509 3.932893 5.437571 3.114875 5.126049 37 H 3.965921 4.664071 7.073651 3.837108 5.918696 38 H 5.100158 4.559107 6.333984 0.973964 2.529178 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946315 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765832 5.407343 42 H 5.630735 2.981918 5.763886 4.856020 2.131018 43 H 2.444739 6.810229 11.093135 6.064207 6.583997 44 H 7.886949 6.051288 6.604044 4.670769 3.130451 45 H 4.407688 8.659320 12.625726 6.927538 7.892042 46 H 4.925533 7.569649 10.207067 4.164244 6.497768 47 H 6.759200 10.856041 14.510343 8.455915 9.719123 48 H 7.127218 10.028922 12.480157 6.406678 8.643149 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619681 11.135580 13.275922 0.000000 10 C 3.257053 2.981433 4.402369 10.464482 0.000000 11 C 2.489190 4.477513 5.835596 10.055906 1.558428 12 C 3.652324 2.430931 3.608276 10.591469 1.545994 13 C 4.679385 3.327900 4.134501 11.881996 1.529523 14 C 2.976088 5.405381 6.876975 10.040334 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539052 16 C 5.547014 4.134707 4.248640 12.988959 2.566929 17 C 5.484115 3.634068 4.472936 12.254994 2.548076 18 C 1.377707 6.113934 7.898169 6.863909 4.426150 19 C 6.871680 5.021773 4.692796 14.276933 3.859007 20 C 6.819275 4.605891 4.897920 13.599462 3.841157 21 C 6.169117 2.211219 1.324735 12.714514 3.513283 22 C 2.318429 6.444456 7.930314 7.766711 4.747157 23 C 7.395596 5.195046 4.981771 14.530050 4.325591 24 C 2.451993 6.931051 8.879270 5.400051 5.563462 25 C 6.589832 1.328039 1.355423 12.326839 4.068480 26 C 3.742156 7.996952 9.859452 4.835613 6.806833 27 C 2.835486 6.962520 9.083659 4.836942 5.711501 28 C 4.878230 8.938110 10.892120 3.515161 7.933165 29 C 4.220057 8.021819 10.192469 3.515362 7.011796 30 C 5.078022 8.957037 11.053328 2.593034 8.031029 31 C 6.468525 10.128962 12.255569 1.169291 9.356527 32 H 3.324232 4.946408 5.916414 10.937594 2.137855 33 H 3.100753 2.718155 4.223939 9.635439 2.160940 34 H 4.053848 3.308714 3.924474 11.180991 2.202421 35 H 2.748633 5.342100 7.080084 9.266506 2.814870 36 H 4.022579 5.496110 6.755477 11.010353 2.758400 37 H 3.185462 6.415695 7.838252 10.018375 3.494471 38 H 3.844708 2.038048 4.126839 9.888476 1.933413 39 H 5.241818 3.565569 4.840799 11.544959 2.714131 40 H 7.613263 5.831115 5.189061 15.121823 4.720515 41 H 7.551187 5.205933 5.525512 13.997124 4.713092 42 H 6.470543 3.238572 2.155399 13.265282 3.897934 43 H 3.361378 7.264345 8.651087 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589144 4.909543 45 H 4.100724 8.255827 9.950415 5.638981 7.042295 46 H 2.457602 6.352084 8.514429 5.656303 4.991691 47 H 5.844515 9.815851 11.702738 3.496020 8.886749 48 H 4.851997 8.294293 10.526041 3.496105 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456022 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849725 5.839963 20 C 4.738199 4.807437 2.440928 4.651969 6.153350 21 C 4.798408 2.532521 3.406630 5.984236 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168727 6.526354 24 C 4.931253 5.629299 7.047412 5.294138 3.579478 25 C 5.597768 3.472041 4.016706 6.503671 6.179399 26 C 6.159634 6.681895 8.310134 6.608632 4.722099 27 C 5.223539 6.024155 7.124954 5.282938 4.129372 28 C 7.354531 7.856882 9.433624 7.668510 5.972019 29 C 6.587099 7.303737 8.403613 6.555109 5.513702 30 C 7.547082 8.138799 9.484079 7.653673 6.311991 31 C 8.918646 9.476169 10.789514 8.949960 7.718549 32 H 1.096073 2.804569 2.641997 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640318 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507361 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895141 2.130899 3.585316 4.907083 40 H 5.174514 5.056616 3.427929 5.639416 6.491371 41 H 5.617772 5.720846 3.426245 5.351356 7.005324 42 H 4.940578 2.866759 3.709314 6.205281 5.546318 43 H 4.943032 5.331657 7.141329 5.843194 3.496206 44 H 6.457934 4.455187 4.811633 7.233167 7.034610 45 H 6.338191 6.753944 8.535220 6.950273 4.843798 46 H 4.576507 5.518792 6.321875 4.472745 3.728925 47 H 8.292500 8.711052 10.397975 8.663969 6.866718 48 H 7.056637 7.811196 8.691443 6.854520 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652943 6.785302 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398249 4.132819 6.915235 4.112022 4.747399 22 C 6.644240 7.238613 1.376670 8.005041 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779130 1.463986 9.284299 9.147341 25 C 4.561355 4.133158 7.410138 5.151625 4.764447 26 C 9.121609 9.109676 2.503674 10.488017 10.479497 27 C 8.189523 7.618626 2.481668 9.477545 8.978176 28 C 10.332904 10.122518 3.772717 11.688856 11.501404 29 C 9.516756 8.798197 3.758763 10.787560 10.145737 30 C 10.519778 9.991710 4.270894 11.834503 11.358797 31 C 11.868972 11.216737 5.694625 13.168425 12.572309 32 H 2.771007 3.854334 4.307780 4.000757 4.827648 33 H 4.134161 4.467380 3.689339 5.458064 5.719730 34 H 2.953701 4.202041 4.712419 4.239624 5.204924 35 H 4.546919 3.780461 4.080559 5.564570 4.938330 36 H 3.360268 2.960922 5.333394 4.143558 3.810361 37 H 4.562564 4.593470 4.286898 5.526246 5.547663 38 H 3.975308 2.859803 4.931767 5.023496 4.171706 39 H 3.352227 1.084794 6.559274 3.870277 2.149070 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304546 4.625575 7.149602 3.949614 5.126901 43 H 7.556699 8.270394 2.221127 8.909114 9.537269 44 H 5.442338 4.662470 8.145648 5.907557 5.177380 45 H 9.206430 9.464176 2.733837 10.581693 10.814139 46 H 7.460304 6.697841 2.672942 8.696705 8.036805 47 H 11.246463 11.135028 4.648315 12.614023 12.515306 48 H 9.887339 8.919510 4.628505 11.099326 10.227214 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715852 8.826914 0.000000 24 C 8.015674 2.532542 9.799259 0.000000 25 C 2.087027 7.661840 5.218808 8.234156 0.000000 26 C 8.981402 3.011712 11.080041 1.404341 9.261851 27 C 8.359420 3.777737 9.799747 1.403848 8.266754 28 C 10.103770 4.394476 12.196943 2.426249 10.189299 29 C 9.553233 4.954470 11.041514 2.426297 9.290090 30 C 10.372544 5.211438 12.188593 2.807018 10.209944 31 C 11.645185 6.610796 13.462796 4.230760 11.347714 32 H 4.770002 4.221317 4.859738 5.680579 5.927199 33 H 3.262626 3.774059 6.107616 4.757473 3.892978 34 H 2.650980 4.422580 5.192514 6.020992 4.134867 35 H 6.310532 4.895821 5.697987 4.861720 6.502511 36 H 5.952622 5.809977 4.304386 6.361607 6.444822 37 H 6.866545 4.715936 5.935545 5.297396 7.529011 38 H 3.742339 5.586285 5.068581 5.674461 3.229594 39 H 4.618486 7.203054 3.374069 7.385819 4.196533 40 H 4.577171 8.523343 2.162685 10.010631 5.859957 41 H 5.573529 9.382947 2.144536 9.808627 5.262129 42 H 1.081447 6.861781 4.813636 8.359138 3.148170 43 H 7.536194 1.080725 9.794389 2.938618 8.438114 44 H 3.131458 8.505932 5.763082 8.844124 1.080972 45 H 8.996192 2.704568 11.294482 2.164001 9.484774 46 H 7.834351 4.049564 8.919991 2.147520 7.655896 47 H 10.903338 5.051731 13.173587 3.409847 11.039524 48 H 9.984783 5.899787 11.222015 3.410148 9.529521 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384665 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403474 0.000000 31 C 3.714934 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069458 7.515551 8.390461 33 H 5.741062 5.209332 6.884891 6.446813 7.200028 34 H 6.968987 6.610286 8.231658 7.929720 8.666335 35 H 6.237943 4.591994 7.165652 5.782389 6.978712 36 H 7.689028 6.282069 8.735392 7.520616 8.669847 37 H 6.525644 5.380227 7.588824 6.625054 7.640024 38 H 6.927718 5.477787 7.828270 6.573597 7.680972 39 H 8.745042 7.051315 9.651852 8.141087 9.390687 40 H 11.157759 10.306813 12.405429 11.642962 12.637150 41 H 11.167970 9.505741 12.116075 10.595916 11.863550 42 H 9.267094 8.844337 10.465030 10.091680 10.850359 43 H 2.895433 4.318184 4.228777 5.310942 5.282413 44 H 9.871566 8.744923 10.700538 9.666185 10.613158 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873247 2.147882 3.409555 1.084962 2.157599 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525654 3.316514 0.000000 34 H 10.042058 2.568176 1.776905 0.000000 35 H 8.212493 3.060543 4.277594 4.711521 0.000000 36 H 9.939490 2.498364 4.737838 4.517161 1.773380 37 H 8.931196 2.488305 4.909996 4.843103 1.770721 38 H 8.867185 4.030567 2.555719 3.492005 3.459659 39 H 10.549103 4.303485 4.500032 4.654179 3.452650 40 H 13.996528 4.535661 6.139005 4.710073 6.449231 41 H 13.014385 5.802453 6.568517 6.208113 5.489297 42 H 12.167155 4.674467 3.657795 2.545815 6.692555 43 H 6.610311 5.158102 4.583007 5.177584 5.960976 44 H 11.668117 6.869326 4.780867 5.186826 7.116733 45 H 4.580517 6.830770 5.825704 6.881527 6.736956 46 H 4.595249 5.571590 4.830417 6.194134 3.668965 47 H 2.673512 8.947458 7.715794 9.021611 8.206356 48 H 2.673173 8.046936 7.012823 8.528802 5.965376 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639254 2.387842 0.000000 40 H 4.960545 6.192839 5.999590 4.952950 0.000000 41 H 4.473538 6.240569 4.724706 2.500611 4.299698 42 H 6.162544 6.978823 4.552290 5.275181 4.177127 43 H 6.856770 5.698229 6.559155 8.254744 9.361432 44 H 7.136285 8.290829 3.751837 4.565412 6.644438 45 H 8.031275 6.813737 7.362318 9.210997 11.165102 46 H 5.407510 4.681468 4.687157 6.078935 9.574621 47 H 9.740697 8.542521 8.813432 10.690446 13.293834 48 H 7.737333 6.977531 6.755381 8.162067 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042025 0.000000 43 H 10.422133 7.509670 0.000000 44 H 5.473251 4.164447 9.284219 0.000000 45 H 11.576964 9.168725 2.217594 10.168295 0.000000 46 H 8.515175 8.369227 4.798169 8.110244 4.296964 47 H 13.152772 11.223700 4.673011 11.555619 2.455545 48 H 10.572275 10.600289 6.336224 9.806958 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4830874509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1435 724. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2906 1152. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000609 -0.000004481 -0.000002159 2 9 -0.000000414 -0.000003180 -0.000002501 3 9 0.000000417 0.000002263 -0.000003307 4 8 0.000000285 0.000001993 0.000000660 5 7 -0.000000310 -0.000001598 0.000003075 6 7 -0.000000079 -0.000000294 -0.000001153 7 7 -0.000000083 0.000000247 0.000004499 8 7 -0.000000396 -0.000001661 0.000005107 9 7 0.000000466 0.000003366 0.000003477 10 6 0.000000038 0.000000077 -0.000000435 11 6 -0.000000007 -0.000000491 -0.000002603 12 6 -0.000000309 -0.000001982 0.000001282 13 6 0.000000142 0.000000668 -0.000001258 14 6 0.000000354 0.000001621 -0.000004167 15 6 -0.000000201 -0.000001510 -0.000001970 16 6 -0.000000095 -0.000000978 -0.000002212 17 6 0.000000464 0.000002898 -0.000000973 18 6 -0.000000266 -0.000001729 -0.000000675 19 6 -0.000000005 -0.000000502 -0.000002930 20 6 0.000000546 0.000003472 -0.000001670 21 6 -0.000000511 -0.000002723 0.000003419 22 6 -0.000000583 -0.000004032 -0.000001008 23 6 0.000000354 0.000001761 -0.000002637 24 6 -0.000000067 -0.000000645 0.000000225 25 6 -0.000000116 0.000000117 0.000005708 26 6 -0.000000196 -0.000001974 0.000000757 27 6 0.000000328 0.000001781 0.000000497 28 6 -0.000000151 -0.000000947 0.000001350 29 6 0.000000603 0.000002823 0.000001546 30 6 0.000000301 0.000001462 0.000001871 31 6 -0.000000179 0.000002370 0.000003029 32 1 -0.000000168 -0.000001834 -0.000003598 33 1 -0.000000365 -0.000002111 0.000002098 34 1 -0.000000551 -0.000003595 0.000000395 35 1 0.000000523 0.000002959 -0.000003233 36 1 0.000000464 0.000002323 -0.000004705 37 1 0.000000318 0.000001162 -0.000005747 38 1 0.000000248 0.000002116 0.000002228 39 1 0.000000639 0.000004223 -0.000000234 40 1 -0.000000175 -0.000001836 -0.000003687 41 1 0.000000814 0.000005214 -0.000001459 42 1 -0.000000701 -0.000004274 0.000002475 43 1 -0.000000785 -0.000005457 -0.000000827 44 1 0.000000027 0.000001398 0.000007009 45 1 -0.000000597 -0.000003861 0.000000545 46 1 0.000000388 0.000002787 0.000000161 47 1 -0.000000416 -0.000002042 0.000001997 48 1 0.000000617 0.000004635 0.000001736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007009 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000041 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 55 Trust test= 0.00D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00218 0.00288 0.00478 0.00533 Eigenvalues --- 0.00561 0.00988 0.01327 0.01468 0.01509 Eigenvalues --- 0.01533 0.01804 0.01897 0.02032 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02156 0.02171 Eigenvalues --- 0.02175 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02268 0.02279 0.02360 Eigenvalues --- 0.02392 0.02466 0.02871 0.03876 0.03992 Eigenvalues --- 0.04629 0.04873 0.05061 0.05462 0.05636 Eigenvalues --- 0.05675 0.05910 0.06172 0.06292 0.07026 Eigenvalues --- 0.07799 0.08192 0.08317 0.09295 0.12374 Eigenvalues --- 0.14631 0.15725 0.15884 0.15989 0.16000 Eigenvalues --- 0.16003 0.16005 0.16007 0.16010 0.16037 Eigenvalues --- 0.16047 0.16078 0.16103 0.16322 0.17369 Eigenvalues --- 0.17604 0.19413 0.19561 0.21410 0.22005 Eigenvalues --- 0.22570 0.23019 0.23392 0.23441 0.23847 Eigenvalues --- 0.24182 0.24276 0.24737 0.24946 0.24996 Eigenvalues --- 0.25057 0.25242 0.25720 0.26042 0.27186 Eigenvalues --- 0.27718 0.28539 0.29440 0.30346 0.30802 Eigenvalues --- 0.32337 0.33270 0.33801 0.34360 0.34373 Eigenvalues --- 0.34512 0.34561 0.34610 0.34824 0.35339 Eigenvalues --- 0.35378 0.35453 0.35480 0.35561 0.35653 Eigenvalues --- 0.35695 0.35810 0.35964 0.36061 0.36657 Eigenvalues --- 0.36892 0.41562 0.42192 0.42259 0.42471 Eigenvalues --- 0.43183 0.44023 0.45197 0.45294 0.45804 Eigenvalues --- 0.46738 0.47084 0.47181 0.47409 0.47673 Eigenvalues --- 0.48082 0.48328 0.49703 0.50010 0.51006 Eigenvalues --- 0.52218 0.53395 0.54666 0.55468 0.58900 Eigenvalues --- 0.62325 0.63253 1.22528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-9.71950087D-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= 1.07314316D-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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63916 -0.00000 0.00000 -0.00000 -0.00000 2.63916 R26 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 -0.00000 0.00000 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-0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D103 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D106 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D113 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D114 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 Item Value Threshold Converged? 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=-6.834144D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590222 2 9 0 -3.559237 -1.032240 1.725579 3 9 0 -6.951384 -0.992168 -1.509289 4 8 0 -0.808943 0.390012 -1.203142 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787794 -0.225277 8 7 0 -3.928463 3.412568 0.843227 9 7 0 8.788625 0.601329 -1.730259 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856837 16 6 0 -3.938973 -0.816877 0.439991 17 6 0 -3.441783 -0.172458 -1.786961 18 6 0 2.686995 -0.897976 1.032971 19 6 0 -5.272552 -1.026810 0.130729 20 6 0 -4.769496 -0.370993 -2.151258 21 6 0 -3.388889 2.375584 1.466480 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179606 26 6 0 5.137467 -0.439734 1.264466 27 6 0 4.124791 -0.398469 -0.927108 28 6 0 6.368047 -0.137391 0.709300 29 6 0 5.351213 -0.096015 -1.494300 30 6 0 6.486147 0.037158 -0.679483 31 6 0 7.750337 0.347186 -1.256326 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378955 1.148511 1.184843 34 1 0 -1.743001 0.371846 2.017646 35 1 0 -0.114835 -1.967036 -1.734305 36 1 0 -1.749478 -2.572388 -1.408165 37 1 0 -0.344341 -3.385410 -0.699416 38 1 0 -1.062431 1.327941 -1.271246 39 1 0 -2.720117 0.155201 -2.527648 40 1 0 -5.976212 -1.355164 0.885321 41 1 0 -5.111551 -0.201554 -3.165476 42 1 0 -3.769936 1.876581 2.347007 43 1 0 3.086805 -1.061547 3.211687 44 1 0 -3.185821 4.400342 -0.913677 45 1 0 5.065970 -0.571310 2.339736 46 1 0 3.243805 -0.501681 -1.551121 47 1 0 7.244011 -0.034484 1.340908 48 1 0 5.441029 0.039099 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412690 6.055693 2.985288 0.000000 6 N 2.573683 5.379543 8.719003 3.124942 4.937534 7 N 5.808850 4.555150 6.340066 2.861250 1.360949 8 N 6.984105 4.546559 5.837301 4.801550 2.196913 9 N 9.350947 12.925984 15.822008 9.614354 11.422344 10 C 3.771018 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503229 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128359 6.376086 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285949 9.968466 4.345192 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363040 4.114832 2.357673 4.142950 4.586328 21 C 5.760771 3.421902 5.734834 4.210166 1.346093 22 C 1.710956 6.007357 10.135955 5.034489 5.795259 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174542 6.764822 25 C 6.932885 5.048411 6.174839 4.066599 2.089484 26 C 4.689985 8.729052 12.415282 6.491329 7.787861 27 C 4.984894 8.153693 11.107343 5.003960 7.039098 28 C 6.064859 10.019210 13.529968 7.446125 8.878025 29 C 6.297766 9.520518 12.335202 6.186155 8.226555 30 C 6.765227 10.384493 13.502420 7.322367 9.083018 31 C 8.184376 11.777141 14.764771 8.559552 10.352425 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175951 3.893876 7.418738 2.542180 2.078466 34 H 3.153495 2.314190 6.436385 3.353546 2.058507 35 H 4.440151 4.970770 6.909372 2.513881 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126049 37 H 3.965921 4.664072 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946317 2.579163 2.610916 5.840204 5.013812 41 H 8.316083 5.198283 2.598656 4.765831 5.407344 42 H 5.630734 2.981914 5.763883 4.856020 2.131018 43 H 2.444739 6.810231 11.093136 6.064205 6.583997 44 H 7.886947 6.051286 6.604042 4.670770 3.130451 45 H 4.407689 8.659321 12.625725 6.927534 7.892037 46 H 4.925533 7.569653 10.207067 4.164249 6.497778 47 H 6.759200 10.856042 14.510342 8.455912 9.719120 48 H 7.127218 10.028925 12.480156 6.406681 8.643158 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135583 13.275926 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591471 1.545994 13 C 4.679385 3.327900 4.134500 11.881995 1.529523 14 C 2.976088 5.405382 6.876974 10.040333 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484114 3.634068 4.472936 12.254992 2.548076 18 C 1.377707 6.113935 7.898170 6.863909 4.426150 19 C 6.871680 5.021772 4.692793 14.276932 3.859007 20 C 6.819274 4.605892 4.897919 13.599459 3.841157 21 C 6.169118 2.211219 1.324735 12.714518 3.513283 22 C 2.318429 6.444455 7.930314 7.766711 4.747157 23 C 7.395596 5.195046 4.981769 14.530048 4.325591 24 C 2.451993 6.931053 8.879273 5.400050 5.563462 25 C 6.589833 1.328039 1.355423 12.326843 4.068480 26 C 3.742156 7.996949 9.859451 4.835612 6.806832 27 C 2.835486 6.962527 9.083666 4.836941 5.711503 28 C 4.878230 8.938109 10.892120 3.515160 7.933164 29 C 4.220057 8.021827 10.192477 3.515361 7.011798 30 C 5.078022 8.957040 11.053333 2.593033 8.031029 31 C 6.468525 10.128965 12.255573 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635442 2.160940 34 H 4.053850 3.308714 3.924474 11.180993 2.202421 35 H 2.748632 5.342101 7.080084 9.266505 2.814870 36 H 4.022579 5.496111 6.755476 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844708 2.038049 4.126840 9.888476 1.933413 39 H 5.241817 3.565570 4.840800 11.544955 2.714131 40 H 7.613263 5.831114 5.189057 15.121823 4.720515 41 H 7.551185 5.205934 5.525512 13.997120 4.713091 42 H 6.470544 3.238572 2.155399 13.265286 3.897932 43 H 3.361379 7.264343 8.651087 7.726496 5.755019 44 H 7.319445 2.102247 2.148005 12.589149 4.909543 45 H 4.100724 8.255821 9.950410 5.638980 7.042293 46 H 2.457602 6.352095 8.514440 5.656302 4.991695 47 H 5.844515 9.815847 11.702736 3.496020 8.886747 48 H 4.851997 8.294303 10.526051 3.496104 7.386427 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588754 4.893767 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738198 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931254 5.629301 7.047412 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681894 8.310133 6.608633 4.722099 27 C 5.223540 6.024160 7.124955 5.282936 4.129372 28 C 7.354531 7.856882 9.433623 7.668510 5.972019 29 C 6.587099 7.303741 8.403614 6.555107 5.513702 30 C 7.547082 8.138802 9.484079 7.653672 6.311991 31 C 8.918645 9.476171 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738381 3.895142 2.130899 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639416 6.491372 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866759 3.709312 6.205278 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233168 7.034610 45 H 6.338191 6.753941 8.535218 6.950275 4.843799 46 H 4.576507 5.518799 6.321878 4.472742 3.728925 47 H 8.292500 8.711050 10.397973 8.663970 6.866718 48 H 7.056637 7.811202 8.691444 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132819 6.915237 4.112019 4.747398 22 C 6.644242 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937634 7.779128 1.463986 9.284299 9.147339 25 C 4.561354 4.133158 7.410138 5.151623 4.764447 26 C 9.121610 9.109674 2.503675 10.488017 10.479494 27 C 8.189525 7.618626 2.481668 9.477546 8.978175 28 C 10.332904 10.122515 3.772718 11.688856 11.501401 29 C 9.516758 8.798197 3.758763 10.787561 10.145736 30 C 10.519778 9.991708 4.270894 11.834504 11.358795 31 C 11.868972 11.216735 5.694624 13.168425 12.572307 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202042 4.712420 4.239625 5.204925 35 H 4.546918 3.780459 4.080559 5.564569 4.938327 36 H 3.360267 2.960920 5.333394 4.143556 3.810359 37 H 4.562564 4.593469 4.286898 5.526246 5.547662 38 H 3.975307 2.859803 4.931767 5.023495 4.171706 39 H 3.352227 1.084794 6.559272 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304543 4.625574 7.149603 3.949611 5.126900 43 H 7.556700 8.270394 2.221127 8.909116 9.537269 44 H 5.442336 4.662471 8.145649 5.907555 5.177380 45 H 9.206429 9.464173 2.733837 10.581693 10.814136 46 H 7.460307 6.697842 2.672942 8.696707 8.036805 47 H 11.246462 11.135025 4.648315 12.614023 12.515303 48 H 9.887341 8.919510 4.628504 11.099327 10.227213 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715850 8.826914 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661839 5.218807 8.234158 0.000000 26 C 8.981401 3.011713 11.080040 1.404342 9.261849 27 C 8.359427 3.777737 9.799747 1.403848 8.266761 28 C 10.103770 4.394476 12.196941 2.426249 10.189298 29 C 9.553240 4.954470 11.041514 2.426297 9.290097 30 C 10.372548 5.211439 12.188592 2.807018 10.209948 31 C 11.645189 6.610795 13.462795 4.230759 11.347718 32 H 4.770001 4.221318 4.859739 5.680579 5.927198 33 H 3.262626 3.774058 6.107616 4.757476 3.892978 34 H 2.650980 4.422580 5.192515 6.020993 4.134866 35 H 6.310532 4.895822 5.697985 4.861720 6.502512 36 H 5.952620 5.809977 4.304385 6.361607 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586284 5.068580 5.674461 3.229595 39 H 4.618486 7.203053 3.374069 7.385817 4.196535 40 H 4.577167 8.523344 2.162685 10.010632 5.859954 41 H 5.573529 9.382946 2.144536 9.808625 5.262130 42 H 1.081447 6.861781 4.813634 8.359140 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438113 44 H 3.131458 8.505932 5.763081 8.844125 1.080972 45 H 8.996188 2.704568 11.294481 2.164001 9.484768 46 H 7.834360 4.049564 8.919991 2.147520 7.655907 47 H 10.903337 5.051731 13.173586 3.409847 11.039520 48 H 9.984793 5.899787 11.222014 3.410148 9.529532 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741060 5.209339 6.884891 6.446819 7.200031 34 H 6.968987 6.610291 8.231659 7.929724 8.666338 35 H 6.237944 4.591992 7.165652 5.782387 6.978711 36 H 7.689029 6.282067 8.735393 7.520615 8.669846 37 H 6.525646 5.380223 7.588825 6.625051 7.640022 38 H 6.927715 5.477791 7.828267 6.573601 7.680973 39 H 8.745038 7.051315 9.651848 8.141086 9.390684 40 H 11.157760 10.306814 12.405430 11.642963 12.637150 41 H 11.167967 9.505739 12.116072 10.595915 11.863548 42 H 9.267095 8.844343 10.465031 10.091686 10.850363 43 H 2.895434 4.318184 4.228777 5.310942 5.282413 44 H 9.871564 8.744931 10.700537 9.666194 10.613162 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525656 3.316513 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711521 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867186 4.030567 2.555720 3.492005 3.459659 39 H 10.549100 4.303485 4.500032 4.654180 3.452648 40 H 13.996528 4.535662 6.139005 4.710074 6.449230 41 H 13.014382 5.802453 6.568517 6.208113 5.489295 42 H 12.167159 4.674465 3.657795 2.545815 6.692554 43 H 6.610310 5.158102 4.583006 5.177584 5.960976 44 H 11.668121 6.869326 4.780867 5.186826 7.116733 45 H 4.580516 6.830771 5.825700 6.881524 6.736958 46 H 4.595248 5.571590 4.830426 6.194141 3.668962 47 H 2.673512 8.947458 7.715791 9.021611 8.206357 48 H 2.673172 8.046935 7.012831 8.528808 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639253 2.387842 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500611 4.299698 42 H 6.162540 6.978821 4.552290 5.275181 4.177123 43 H 6.856770 5.698230 6.559154 8.254743 9.361435 44 H 7.136285 8.290829 3.751838 4.565414 6.644435 45 H 8.031277 6.813741 7.362312 9.210993 11.165103 46 H 5.407507 4.681462 4.687165 6.078936 9.574622 47 H 9.740698 8.542523 8.813428 10.690441 13.293834 48 H 7.737331 6.977526 6.755387 8.162067 12.009009 41 42 43 44 45 41 H 0.000000 42 H 6.042024 0.000000 43 H 10.422132 7.509672 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576961 9.168722 2.217595 10.168288 0.000000 46 H 8.515175 8.369235 4.798170 8.110256 4.296964 47 H 13.152768 11.223699 4.673011 11.555614 2.455545 48 H 10.572273 10.600297 6.336224 9.806971 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831566878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2975. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1275 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2975. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1461 487. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000579 -0.000004477 -0.000002207 2 9 -0.000000402 -0.000003185 -0.000002511 3 9 0.000000462 0.000002272 -0.000003296 4 8 0.000000280 0.000002025 0.000000667 5 7 -0.000000339 -0.000001677 0.000003124 6 7 -0.000000094 -0.000000348 -0.000001217 7 7 -0.000000055 0.000000284 0.000004505 8 7 -0.000000337 -0.000001709 0.000005092 9 7 0.000000365 0.000003341 0.000003535 10 6 0.000000058 0.000000080 -0.000000428 11 6 0.000000043 -0.000000507 -0.000002594 12 6 -0.000000341 -0.000001981 0.000001275 13 6 0.000000149 0.000000674 -0.000001184 14 6 0.000000349 0.000001607 -0.000004160 15 6 -0.000000224 -0.000001494 -0.000001894 16 6 -0.000000153 -0.000000998 -0.000002205 17 6 0.000000429 0.000002915 -0.000001041 18 6 -0.000000176 -0.000001680 -0.000000578 19 6 0.000000014 -0.000000486 -0.000002972 20 6 0.000000519 0.000003462 -0.000001657 21 6 -0.000000495 -0.000002715 0.000003459 22 6 -0.000000614 -0.000004048 -0.000001031 23 6 0.000000316 0.000001740 -0.000002607 24 6 -0.000000117 -0.000000650 0.000000181 25 6 -0.000000174 0.000000186 0.000005638 26 6 -0.000000324 -0.000002000 0.000000838 27 6 0.000000250 0.000001753 0.000000528 28 6 -0.000000175 -0.000000977 0.000001660 29 6 0.000000309 0.000002770 0.000001407 30 6 0.000000115 0.000001424 0.000001929 31 6 0.000000484 0.000002532 0.000002704 32 1 -0.000000180 -0.000001834 -0.000003609 33 1 -0.000000379 -0.000002096 0.000002087 34 1 -0.000000541 -0.000003607 0.000000387 35 1 0.000000526 0.000002962 -0.000003236 36 1 0.000000466 0.000002320 -0.000004705 37 1 0.000000320 0.000001160 -0.000005751 38 1 0.000000261 0.000002124 0.000002228 39 1 0.000000648 0.000004220 -0.000000236 40 1 -0.000000168 -0.000001833 -0.000003690 41 1 0.000000819 0.000005216 -0.000001467 42 1 -0.000000691 -0.000004263 0.000002475 43 1 -0.000000775 -0.000005457 -0.000000842 44 1 0.000000030 0.000001405 0.000006993 45 1 -0.000000597 -0.000003868 0.000000533 46 1 0.000000402 0.000002796 0.000000179 47 1 -0.000000334 -0.000002035 0.000002031 48 1 0.000000649 0.000004656 0.000001663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006993 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000021 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 56 Trust test= 0.00D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00288 0.00478 0.00533 Eigenvalues --- 0.00559 0.00988 0.01327 0.01468 0.01508 Eigenvalues --- 0.01533 0.01805 0.01897 0.02032 0.02043 Eigenvalues --- 0.02116 0.02123 0.02132 0.02156 0.02171 Eigenvalues --- 0.02175 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02268 0.02279 0.02358 Eigenvalues --- 0.02392 0.02466 0.02872 0.03879 0.03993 Eigenvalues --- 0.04633 0.04873 0.05060 0.05463 0.05636 Eigenvalues --- 0.05675 0.05911 0.06178 0.06295 0.07026 Eigenvalues --- 0.07804 0.08193 0.08317 0.09295 0.12376 Eigenvalues --- 0.14644 0.15726 0.15885 0.15988 0.16000 Eigenvalues --- 0.16003 0.16005 0.16007 0.16011 0.16037 Eigenvalues --- 0.16048 0.16080 0.16103 0.16322 0.17368 Eigenvalues --- 0.17604 0.19414 0.19557 0.21388 0.22006 Eigenvalues --- 0.22570 0.23034 0.23391 0.23444 0.23843 Eigenvalues --- 0.24183 0.24289 0.24741 0.24950 0.24996 Eigenvalues --- 0.25055 0.25243 0.25726 0.26044 0.27173 Eigenvalues --- 0.27711 0.28541 0.29455 0.30352 0.30801 Eigenvalues --- 0.32314 0.33255 0.33801 0.34359 0.34377 Eigenvalues --- 0.34512 0.34562 0.34615 0.34824 0.35336 Eigenvalues --- 0.35378 0.35465 0.35475 0.35559 0.35653 Eigenvalues --- 0.35686 0.35809 0.35966 0.36061 0.36645 Eigenvalues --- 0.36921 0.41565 0.42222 0.42349 0.42473 Eigenvalues --- 0.43195 0.44013 0.45220 0.45270 0.45799 Eigenvalues --- 0.46734 0.47048 0.47167 0.47401 0.47684 Eigenvalues --- 0.48073 0.48307 0.49773 0.50046 0.51035 Eigenvalues --- 0.52218 0.53401 0.54664 0.55466 0.58896 Eigenvalues --- 0.62345 0.63248 1.22565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.80149172D-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= 1.07395015D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 -0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A22 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A26 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 0.00000 0.00000 -0.00000 -0.00000 2.14108 A28 2.11251 0.00000 0.00000 0.00000 0.00000 2.11251 A29 2.02955 -0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A40 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A41 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 -0.00000 0.00000 -0.00000 -0.00000 2.00094 A46 2.08128 -0.00000 0.00000 -0.00000 -0.00000 2.08128 A47 2.20096 0.00000 0.00000 0.00000 0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 -0.00000 -0.00000 2.11310 A50 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A51 2.06670 -0.00000 0.00000 -0.00000 -0.00000 2.06670 A52 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A54 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A55 2.13616 -0.00000 0.00000 0.00000 0.00000 2.13616 A56 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A58 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A59 2.25044 -0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 A62 2.13043 0.00000 0.00000 0.00000 0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 -0.00000 0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 0.00000 0.00000 0.00000 0.00000 2.15176 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A71 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A72 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A73 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A74 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A75 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A76 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A77 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A78 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A79 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A80 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A81 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14171 A85 3.14211 0.00000 0.00000 -0.00000 -0.00000 3.14211 D1 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D2 -3.12823 -0.00000 0.00000 -0.00000 -0.00000 -3.12823 D3 -0.00655 0.00000 0.00000 0.00000 0.00000 -0.00655 D4 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D5 -2.87460 -0.00000 0.00000 0.00000 0.00000 -2.87460 D6 -0.79951 0.00000 0.00000 0.00000 0.00000 -0.79951 D7 1.32431 -0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.00384 -0.00000 0.00000 -0.00000 -0.00000 3.00384 D9 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D10 -1.03696 0.00000 0.00000 0.00000 0.00000 -1.03696 D11 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-0.00000 0.00058 D121 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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=-2.257720D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463333 2.590222 2 9 0 -3.559236 -1.032241 1.725580 3 9 0 -6.951385 -0.992168 -1.509286 4 8 0 -0.808943 0.390010 -1.203143 5 7 0 -2.248180 1.997367 0.860093 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025975 2.787794 -0.225280 8 7 0 -3.928461 3.412570 0.843224 9 7 0 8.788624 0.601333 -1.730258 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504852 0.246833 12 6 0 -1.420193 0.829670 1.081703 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975010 15 6 0 0.514968 -1.314130 0.856838 16 6 0 -3.938973 -0.816878 0.439991 17 6 0 -3.441784 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130731 20 6 0 -4.769497 -0.370993 -2.151257 21 6 0 -3.388887 2.375585 1.466478 22 6 0 2.413390 -1.098335 2.367220 23 6 0 -5.663614 -0.796056 -1.180322 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062771 3.616442 -0.179610 26 6 0 5.137467 -0.439738 1.264466 27 6 0 4.124790 -0.398464 -0.927107 28 6 0 6.368048 -0.137394 0.709300 29 6 0 5.351212 -0.096010 -1.494299 30 6 0 6.486147 0.037159 -0.679482 31 6 0 7.750336 0.347189 -1.256326 32 1 0 -1.484368 -1.973052 1.002713 33 1 0 -0.378954 1.148511 1.184841 34 1 0 -1.743001 0.371847 2.017645 35 1 0 -0.114834 -1.967038 -1.734305 36 1 0 -1.749477 -2.572389 -1.408165 37 1 0 -0.344341 -3.385411 -0.699415 38 1 0 -1.062431 1.327940 -1.271247 39 1 0 -2.720119 0.155201 -2.527648 40 1 0 -5.976211 -1.355164 0.885323 41 1 0 -5.111554 -0.201554 -3.165474 42 1 0 -3.769935 1.876584 2.347006 43 1 0 3.086804 -1.061549 3.211687 44 1 0 -3.185819 4.400341 -0.913682 45 1 0 5.065971 -0.571318 2.339736 46 1 0 3.243803 -0.501674 -1.551119 47 1 0 7.244011 -0.034490 1.340908 48 1 0 5.441027 0.039107 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422814 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898925 3.412692 6.055693 2.985287 0.000000 6 N 2.573682 5.379542 8.719003 3.124942 4.937533 7 N 5.808851 4.555152 6.340067 2.861250 1.360949 8 N 6.984107 4.546562 5.837301 4.801549 2.196913 9 N 9.350947 12.925983 15.822009 9.614354 11.422341 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908057 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376088 2.812892 5.003904 15 C 1.756516 4.175322 7.838918 2.983346 4.312889 16 C 5.204932 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624875 18 C 2.543710 6.285948 9.968467 4.345193 5.724409 19 C 6.526275 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357673 4.142950 4.586327 21 C 5.760773 3.421905 5.734834 4.210166 1.346093 22 C 1.710956 6.007356 10.135955 5.034490 5.795259 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673167 11.129760 5.174542 6.764820 25 C 6.932886 5.048414 6.174840 4.066598 2.089484 26 C 4.689985 8.729051 12.415282 6.491330 7.787861 27 C 4.984894 8.153691 11.107343 5.003959 7.039093 28 C 6.064859 10.019209 13.529969 7.446126 8.878025 29 C 6.297766 9.520516 12.335202 6.186153 8.226551 30 C 6.765228 10.384491 13.502421 7.322367 9.083016 31 C 8.184376 11.777140 14.764772 8.559552 10.352422 32 H 2.793324 2.390134 6.095946 3.302432 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909373 2.513880 5.196015 36 H 4.847509 3.932892 5.437570 3.114875 5.126049 37 H 3.965921 4.664071 7.073651 3.837108 5.918696 38 H 5.100158 4.559107 6.333984 0.973964 2.529178 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946316 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765832 5.407343 42 H 5.630735 2.981917 5.763883 4.856020 2.131018 43 H 2.444739 6.810230 11.093136 6.064206 6.583998 44 H 7.886949 6.051288 6.604043 4.670769 3.130452 45 H 4.407689 8.659321 12.625725 6.927536 7.892040 46 H 4.925533 7.569650 10.207066 4.164246 6.497771 47 H 6.759200 10.856042 14.510343 8.455913 9.719121 48 H 7.127218 10.028923 12.480156 6.406679 8.643152 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619681 11.135579 13.275922 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652324 2.430931 3.608276 10.591469 1.545994 13 C 4.679385 3.327900 4.134500 11.881995 1.529523 14 C 2.976088 5.405381 6.876974 10.040333 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547014 4.134707 4.248639 12.988958 2.566929 17 C 5.484115 3.634068 4.472935 12.254993 2.548076 18 C 1.377707 6.113934 7.898169 6.863909 4.426150 19 C 6.871680 5.021773 4.692795 14.276932 3.859007 20 C 6.819274 4.605891 4.897918 13.599460 3.841158 21 C 6.169118 2.211219 1.324735 12.714515 3.513283 22 C 2.318429 6.444456 7.930315 7.766712 4.747157 23 C 7.395596 5.195046 4.981769 14.530049 4.325591 24 C 2.451993 6.931051 8.879271 5.400051 5.563462 25 C 6.589832 1.328039 1.355423 12.326839 4.068480 26 C 3.742156 7.996950 9.859451 4.835612 6.806833 27 C 2.835486 6.962522 9.083661 4.836941 5.711502 28 C 4.878230 8.938109 10.892120 3.515160 7.933164 29 C 4.220057 8.021821 10.192471 3.515362 7.011797 30 C 5.078022 8.957037 11.053329 2.593033 8.031029 31 C 6.468525 10.128962 12.255569 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100754 2.718155 4.223939 9.635440 2.160940 34 H 4.053849 3.308714 3.924474 11.180991 2.202421 35 H 2.748632 5.342101 7.080083 9.266505 2.814870 36 H 4.022579 5.496110 6.755476 11.010351 2.758400 37 H 3.185462 6.415696 7.838252 10.018374 3.494471 38 H 3.844708 2.038048 4.126839 9.888475 1.933413 39 H 5.241818 3.565569 4.840797 11.544957 2.714131 40 H 7.613263 5.831115 5.189060 15.121822 4.720515 41 H 7.551186 5.205933 5.525510 13.997122 4.713092 42 H 6.470544 3.238572 2.155399 13.265283 3.897933 43 H 3.361379 7.264344 8.651087 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589144 4.909543 45 H 4.100724 8.255825 9.950413 5.638981 7.042294 46 H 2.457602 6.352087 8.514432 5.656302 4.991692 47 H 5.844515 9.815848 11.702737 3.496020 8.886748 48 H 4.851997 8.294296 10.526044 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588756 4.893768 18 C 3.667446 4.456022 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849725 5.839963 20 C 4.738199 4.807437 2.440928 4.651969 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168727 6.526354 24 C 4.931254 5.629300 7.047412 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681894 8.310134 6.608632 4.722099 27 C 5.223539 6.024157 7.124954 5.282937 4.129372 28 C 7.354531 7.856882 9.433623 7.668510 5.972019 29 C 6.587099 7.303738 8.403613 6.555108 5.513702 30 C 7.547082 8.138800 9.484078 7.653672 6.311991 31 C 8.918645 9.476169 10.789513 8.949959 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895141 2.130899 3.585316 4.907083 40 H 5.174514 5.056616 3.427929 5.639416 6.491372 41 H 5.617772 5.720846 3.426245 5.351356 7.005324 42 H 4.940578 2.866759 3.709312 6.205279 5.546318 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753943 8.535219 6.950274 4.843799 46 H 4.576507 5.518795 6.321876 4.472744 3.728925 47 H 8.292500 8.711051 10.397974 8.663970 6.866719 48 H 7.056636 7.811198 8.691443 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652943 6.785302 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398248 4.132818 6.915236 4.112020 4.747397 22 C 6.644241 7.238613 1.376670 8.005041 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147340 25 C 4.561355 4.133157 7.410138 5.151625 4.764446 26 C 9.121610 9.109676 2.503675 10.488017 10.479496 27 C 8.189524 7.618626 2.481668 9.477545 8.978176 28 C 10.332904 10.122517 3.772718 11.688856 11.501403 29 C 9.516757 8.798197 3.758763 10.787560 10.145736 30 C 10.519778 9.991709 4.270894 11.834503 11.358796 31 C 11.868972 11.216736 5.694624 13.168425 12.572308 32 H 2.771007 3.854334 4.307780 4.000757 4.827649 33 H 4.134161 4.467380 3.689339 5.458064 5.719730 34 H 2.953701 4.202042 4.712420 4.239624 5.204924 35 H 4.546919 3.780461 4.080559 5.564570 4.938329 36 H 3.360267 2.960922 5.333394 4.143557 3.810361 37 H 4.562564 4.593470 4.286898 5.526246 5.547663 38 H 3.975308 2.859803 4.931767 5.023496 4.171706 39 H 3.352227 1.084794 6.559274 3.870277 2.149070 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304545 4.625574 7.149603 3.949612 5.126899 43 H 7.556700 8.270394 2.221127 8.909115 9.537270 44 H 5.442338 4.662470 8.145648 5.907557 5.177379 45 H 9.206430 9.464175 2.733837 10.581693 10.814138 46 H 7.460305 6.697841 2.672942 8.696706 8.036805 47 H 11.246463 11.135026 4.648315 12.614023 12.515304 48 H 9.887339 8.919509 4.628505 11.099326 10.227213 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715850 8.826914 0.000000 24 C 8.015675 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218808 8.234157 0.000000 26 C 8.981402 3.011713 11.080041 1.404342 9.261849 27 C 8.359423 3.777738 9.799747 1.403848 8.266756 28 C 10.103770 4.394477 12.196942 2.426249 10.189298 29 C 9.553236 4.954471 11.041514 2.426297 9.290092 30 C 10.372545 5.211439 12.188592 2.807018 10.209944 31 C 11.645186 6.610796 13.462795 4.230760 11.347714 32 H 4.770002 4.221318 4.859739 5.680580 5.927199 33 H 3.262626 3.774059 6.107616 4.757474 3.892978 34 H 2.650980 4.422580 5.192514 6.020993 4.134867 35 H 6.310532 4.895821 5.697987 4.861720 6.502511 36 H 5.952621 5.809977 4.304386 6.361607 6.444821 37 H 6.866544 4.715936 5.935545 5.297397 7.529010 38 H 3.742339 5.586285 5.068581 5.674461 3.229593 39 H 4.618485 7.203054 3.374069 7.385818 4.196532 40 H 4.577169 8.523343 2.162685 10.010632 5.859956 41 H 5.573528 9.382947 2.144536 9.808627 5.262128 42 H 1.081447 6.861782 4.813634 8.359139 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438115 44 H 3.131458 8.505932 5.763082 8.844124 1.080972 45 H 8.996191 2.704569 11.294482 2.164001 9.484771 46 H 7.834354 4.049564 8.919991 2.147520 7.655899 47 H 10.903337 5.051731 13.173587 3.409847 11.039522 48 H 9.984786 5.899787 11.222014 3.410148 9.529524 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741061 5.209335 6.884891 6.446815 7.200029 34 H 6.968988 6.610288 8.231658 7.929722 8.666336 35 H 6.237944 4.591993 7.165651 5.782388 6.978711 36 H 7.689029 6.282068 8.735392 7.520616 8.669846 37 H 6.525645 5.380225 7.588825 6.625053 7.640023 38 H 6.927717 5.477788 7.828268 6.573598 7.680972 39 H 8.745041 7.051315 9.651850 8.141086 9.390685 40 H 11.157760 10.306813 12.405429 11.642962 12.637150 41 H 11.167969 9.505740 12.116074 10.595915 11.863549 42 H 9.267095 8.844339 10.465031 10.091682 10.850360 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871565 8.744925 10.700536 9.666187 10.613158 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157599 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525654 3.316514 0.000000 34 H 10.042059 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737838 4.517161 1.773380 37 H 8.931196 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555719 3.492005 3.459659 39 H 10.549102 4.303485 4.500032 4.654179 3.452650 40 H 13.996527 4.535661 6.139005 4.710073 6.449231 41 H 13.014383 5.802453 6.568517 6.208113 5.489297 42 H 12.167156 4.674466 3.657795 2.545815 6.692554 43 H 6.610311 5.158102 4.583007 5.177584 5.960976 44 H 11.668116 6.869326 4.780867 5.186826 7.116733 45 H 4.580516 6.830771 5.825702 6.881526 6.736957 46 H 4.595249 5.571590 4.830420 6.194137 3.668963 47 H 2.673512 8.947458 7.715793 9.021611 8.206356 48 H 2.673172 8.046935 7.012826 8.528804 5.965375 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104051 4.639254 2.387842 0.000000 40 H 4.960545 6.192839 5.999590 4.952950 0.000000 41 H 4.473539 6.240569 4.724706 2.500612 4.299698 42 H 6.162542 6.978822 4.552289 5.275180 4.177125 43 H 6.856770 5.698229 6.559155 8.254744 9.361433 44 H 7.136285 8.290828 3.751837 4.565411 6.644437 45 H 8.031276 6.813739 7.362315 9.210996 11.165103 46 H 5.407508 4.681465 4.687160 6.078935 9.574621 47 H 9.740697 8.542523 8.813430 10.690444 13.293834 48 H 7.737332 6.977529 6.755382 8.162066 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509672 0.000000 44 H 5.473250 4.164447 9.284219 0.000000 45 H 11.576963 9.168724 2.217595 10.168292 0.000000 46 H 8.515175 8.369230 4.798170 8.110248 4.296964 47 H 13.152771 11.223700 4.673011 11.555616 2.455545 48 H 10.572274 10.600292 6.336224 9.806962 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831200717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3604 774. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2329 1755. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000609 -0.000004477 -0.000002167 2 9 -0.000000409 -0.000003177 -0.000002506 3 9 0.000000431 0.000002266 -0.000003306 4 8 0.000000287 0.000001983 0.000000662 5 7 -0.000000329 -0.000001598 0.000003089 6 7 -0.000000037 -0.000000279 -0.000001203 7 7 -0.000000064 0.000000239 0.000004492 8 7 -0.000000393 -0.000001660 0.000005106 9 7 0.000000420 0.000003356 0.000003496 10 6 0.000000037 0.000000091 -0.000000448 11 6 0.000000016 -0.000000495 -0.000002612 12 6 -0.000000311 -0.000001969 0.000001272 13 6 0.000000146 0.000000660 -0.000001235 14 6 0.000000349 0.000001622 -0.000004169 15 6 -0.000000186 -0.000001521 -0.000001887 16 6 -0.000000109 -0.000000983 -0.000002208 17 6 0.000000456 0.000002905 -0.000000995 18 6 -0.000000204 -0.000001723 -0.000000627 19 6 0.000000008 -0.000000494 -0.000002946 20 6 0.000000548 0.000003471 -0.000001665 21 6 -0.000000494 -0.000002720 0.000003407 22 6 -0.000000606 -0.000004028 -0.000001068 23 6 0.000000326 0.000001751 -0.000002623 24 6 -0.000000112 -0.000000652 0.000000197 25 6 -0.000000137 0.000000119 0.000005720 26 6 -0.000000287 -0.000001994 0.000000777 27 6 0.000000277 0.000001766 0.000000552 28 6 -0.000000166 -0.000000971 0.000001523 29 6 0.000000434 0.000002800 0.000001471 30 6 0.000000183 0.000001436 0.000001905 31 6 0.000000175 0.000002454 0.000002878 32 1 -0.000000183 -0.000001837 -0.000003599 33 1 -0.000000365 -0.000002110 0.000002098 34 1 -0.000000554 -0.000003605 0.000000398 35 1 0.000000522 0.000002959 -0.000003232 36 1 0.000000462 0.000002323 -0.000004703 37 1 0.000000320 0.000001159 -0.000005747 38 1 0.000000248 0.000002125 0.000002228 39 1 0.000000639 0.000004220 -0.000000229 40 1 -0.000000176 -0.000001836 -0.000003683 41 1 0.000000819 0.000005216 -0.000001461 42 1 -0.000000703 -0.000004273 0.000002481 43 1 -0.000000787 -0.000005456 -0.000000840 44 1 0.000000031 0.000001399 0.000007003 45 1 -0.000000592 -0.000003859 0.000000525 46 1 0.000000408 0.000002789 0.000000176 47 1 -0.000000372 -0.000002035 0.000002012 48 1 0.000000641 0.000004644 0.000001690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007003 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000014 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 57 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 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00218 0.00288 0.00478 0.00534 Eigenvalues --- 0.00560 0.00988 0.01327 0.01468 0.01509 Eigenvalues --- 0.01532 0.01805 0.01897 0.02032 0.02043 Eigenvalues --- 0.02115 0.02123 0.02133 0.02156 0.02171 Eigenvalues --- 0.02175 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02268 0.02279 0.02360 Eigenvalues --- 0.02392 0.02467 0.02872 0.03881 0.04001 Eigenvalues --- 0.04637 0.04873 0.05060 0.05464 0.05636 Eigenvalues --- 0.05675 0.05911 0.06186 0.06298 0.07027 Eigenvalues --- 0.07803 0.08195 0.08317 0.09295 0.12377 Eigenvalues --- 0.14639 0.15726 0.15885 0.15989 0.16000 Eigenvalues --- 0.16003 0.16005 0.16007 0.16011 0.16037 Eigenvalues --- 0.16048 0.16082 0.16102 0.16324 0.17369 Eigenvalues --- 0.17605 0.19416 0.19563 0.21400 0.22006 Eigenvalues --- 0.22570 0.23033 0.23394 0.23445 0.23849 Eigenvalues --- 0.24179 0.24298 0.24738 0.24949 0.24994 Eigenvalues --- 0.25057 0.25247 0.25725 0.26043 0.27176 Eigenvalues --- 0.27673 0.28541 0.29451 0.30346 0.30806 Eigenvalues --- 0.32301 0.33254 0.33806 0.34359 0.34380 Eigenvalues --- 0.34511 0.34563 0.34618 0.34825 0.35334 Eigenvalues --- 0.35377 0.35465 0.35474 0.35559 0.35653 Eigenvalues --- 0.35681 0.35809 0.35967 0.36060 0.36647 Eigenvalues --- 0.36925 0.41563 0.42230 0.42342 0.42480 Eigenvalues --- 0.43204 0.44011 0.45227 0.45281 0.45798 Eigenvalues --- 0.46739 0.47068 0.47166 0.47397 0.47698 Eigenvalues --- 0.48069 0.48308 0.49833 0.50050 0.51024 Eigenvalues --- 0.52214 0.53408 0.54666 0.55476 0.58902 Eigenvalues --- 0.62348 0.63236 1.22561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.39933946D-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= 1.07349796D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 -0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 -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 0.000002 0.000004 YES Predicted change in Energy=-1.289998D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559237 -1.032240 1.725579 3 9 0 -6.951384 -0.992167 -1.509289 4 8 0 -0.808942 0.390011 -1.203141 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787794 -0.225277 8 7 0 -3.928464 3.412568 0.843226 9 7 0 8.788624 0.601330 -1.730260 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439991 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026810 0.130729 20 6 0 -4.769496 -0.370993 -2.151258 21 6 0 -3.388889 2.375584 1.466479 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179607 26 6 0 5.137467 -0.439736 1.264465 27 6 0 4.124790 -0.398467 -0.927108 28 6 0 6.368048 -0.137393 0.709299 29 6 0 5.351212 -0.096013 -1.494300 30 6 0 6.486147 0.037158 -0.679484 31 6 0 7.750336 0.347187 -1.256327 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378955 1.148512 1.184843 34 1 0 -1.743002 0.371846 2.017646 35 1 0 -0.114834 -1.967037 -1.734304 36 1 0 -1.749477 -2.572389 -1.408165 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327941 -1.271245 39 1 0 -2.720116 0.155201 -2.527648 40 1 0 -5.976212 -1.355164 0.885320 41 1 0 -5.111551 -0.201554 -3.165476 42 1 0 -3.769937 1.876581 2.347007 43 1 0 3.086805 -1.061547 3.211687 44 1 0 -3.185821 4.400341 -0.913678 45 1 0 5.065971 -0.571313 2.339736 46 1 0 3.243804 -0.501678 -1.551120 47 1 0 7.244011 -0.034487 1.340907 48 1 0 5.441028 0.039102 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412690 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937534 7 N 5.808850 4.555150 6.340066 2.861251 1.360949 8 N 6.984106 4.546559 5.837300 4.801550 2.196913 9 N 9.350947 12.925984 15.822007 9.614353 11.422343 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376086 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285949 9.968466 4.345192 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357673 4.142950 4.586328 21 C 5.760772 3.421902 5.734833 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034489 5.795259 23 C 7.475527 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174542 6.764822 25 C 6.932885 5.048411 6.174839 4.066599 2.089484 26 C 4.689985 8.729053 12.415282 6.491329 7.787862 27 C 4.984894 8.153692 11.107342 5.003959 7.039096 28 C 6.064859 10.019210 13.529968 7.446125 8.878026 29 C 6.297766 9.520518 12.335201 6.186154 8.226554 30 C 6.765228 10.384493 13.502420 7.322367 9.083018 31 C 8.184376 11.777141 14.764770 8.559551 10.352424 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909371 2.513881 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126048 37 H 3.965921 4.664072 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946318 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630734 2.981914 5.763883 4.856020 2.131017 43 H 2.444739 6.810232 11.093136 6.064205 6.583997 44 H 7.886947 6.051286 6.604042 4.670770 3.130451 45 H 4.407689 8.659322 12.625725 6.927534 7.892039 46 H 4.925533 7.569652 10.207066 4.164247 6.497775 47 H 6.759200 10.856043 14.510342 8.455912 9.719122 48 H 7.127218 10.028924 12.480155 6.406680 8.643156 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135582 13.275926 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591471 1.545994 13 C 4.679384 3.327900 4.134499 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541310 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484113 3.634068 4.472935 12.254991 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426149 19 C 6.871680 5.021772 4.692793 14.276932 3.859007 20 C 6.819273 4.605892 4.897918 13.599458 3.841158 21 C 6.169118 2.211219 1.324735 12.714517 3.513283 22 C 2.318429 6.444455 7.930315 7.766711 4.747157 23 C 7.395596 5.195046 4.981769 14.530047 4.325591 24 C 2.451993 6.931052 8.879273 5.400050 5.563462 25 C 6.589833 1.328039 1.355423 12.326842 4.068480 26 C 3.742156 7.996950 9.859452 4.835612 6.806832 27 C 2.835486 6.962525 9.083665 4.836941 5.711502 28 C 4.878230 8.938109 10.892121 3.515160 7.933164 29 C 4.220057 8.021825 10.192475 3.515361 7.011797 30 C 5.078022 8.957039 11.053332 2.593033 8.031029 31 C 6.468525 10.128965 12.255572 1.169291 9.356527 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635442 2.160940 34 H 4.053850 3.308714 3.924474 11.180993 2.202421 35 H 2.748632 5.342102 7.080083 9.266504 2.814870 36 H 4.022579 5.496111 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844708 2.038049 4.126839 9.888475 1.933413 39 H 5.241816 3.565570 4.840799 11.544954 2.714131 40 H 7.613263 5.831114 5.189057 15.121822 4.720515 41 H 7.551185 5.205934 5.525511 13.997119 4.713092 42 H 6.470544 3.238572 2.155399 13.265286 3.897932 43 H 3.361379 7.264344 8.651087 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589147 4.909543 45 H 4.100725 8.255823 9.950412 5.638981 7.042293 46 H 2.457602 6.352092 8.514437 5.656302 4.991693 47 H 5.844515 9.815848 11.702738 3.496020 8.886747 48 H 4.851997 8.294301 10.526049 3.496104 7.386426 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479521 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681895 8.310133 6.608632 4.722099 27 C 5.223539 6.024159 7.124954 5.282936 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972019 29 C 6.587099 7.303741 8.403613 6.555107 5.513702 30 C 7.547082 8.138802 9.484078 7.653672 6.311991 31 C 8.918645 9.476171 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866759 3.709312 6.205278 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233168 7.034610 45 H 6.338191 6.753942 8.535219 6.950275 4.843799 46 H 4.576507 5.518798 6.321876 4.472742 3.728925 47 H 8.292500 8.711051 10.397973 8.663970 6.866719 48 H 7.056636 7.811201 8.691443 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132818 6.915237 4.112019 4.747397 22 C 6.644242 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561354 4.133158 7.410139 5.151623 4.764446 26 C 9.121610 9.109674 2.503675 10.488017 10.479495 27 C 8.189524 7.618625 2.481668 9.477545 8.978174 28 C 10.332904 10.122515 3.772718 11.688856 11.501401 29 C 9.516757 8.798195 3.758763 10.787560 10.145735 30 C 10.519778 9.991708 4.270894 11.834503 11.358794 31 C 11.868972 11.216734 5.694624 13.168424 12.572306 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953702 4.202042 4.712420 4.239625 5.204925 35 H 4.546918 3.780459 4.080558 5.564568 4.938327 36 H 3.360266 2.960921 5.333394 4.143556 3.810360 37 H 4.562563 4.593469 4.286898 5.526245 5.547662 38 H 3.975307 2.859802 4.931767 5.023495 4.171705 39 H 3.352227 1.084794 6.559272 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304543 4.625574 7.149604 3.949610 5.126899 43 H 7.556701 8.270394 2.221127 8.909116 9.537269 44 H 5.442337 4.662470 8.145649 5.907555 5.177380 45 H 9.206430 9.464173 2.733837 10.581693 10.814137 46 H 7.460306 6.697841 2.672942 8.696706 8.036804 47 H 11.246463 11.135025 4.648315 12.614023 12.515303 48 H 9.887340 8.919508 4.628504 11.099325 10.227212 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234158 0.000000 26 C 8.981403 3.011713 11.080041 1.404342 9.261850 27 C 8.359426 3.777738 9.799747 1.403848 8.266760 28 C 10.103771 4.394477 12.196941 2.426249 10.189299 29 C 9.553239 4.954471 11.041513 2.426297 9.290096 30 C 10.372547 5.211439 12.188591 2.807018 10.209947 31 C 11.645189 6.610796 13.462794 4.230760 11.347717 32 H 4.770001 4.221318 4.859739 5.680580 5.927198 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422581 5.192514 6.020994 4.134866 35 H 6.310531 4.895821 5.697985 4.861719 6.502512 36 H 5.952620 5.809977 4.304384 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586284 5.068580 5.674461 3.229594 39 H 4.618486 7.203053 3.374069 7.385816 4.196534 40 H 4.577167 8.523345 2.162685 10.010632 5.859954 41 H 5.573528 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861782 4.813633 8.359141 3.148170 43 H 7.536195 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844125 1.080972 45 H 8.996191 2.704569 11.294481 2.164001 9.484770 46 H 7.834358 4.049564 8.919990 2.147520 7.655904 47 H 10.903338 5.051731 13.173586 3.409847 11.039522 48 H 9.984791 5.899787 11.222013 3.410148 9.529529 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741062 5.209338 6.884892 6.446818 7.200031 34 H 6.968988 6.610290 8.231659 7.929724 8.666338 35 H 6.237944 4.591992 7.165651 5.782387 6.978711 36 H 7.689029 6.282067 8.735392 7.520615 8.669846 37 H 6.525645 5.380224 7.588825 6.625051 7.640022 38 H 6.927716 5.477789 7.828268 6.573600 7.680972 39 H 8.745038 7.051313 9.651848 8.141085 9.390683 40 H 11.157761 10.306814 12.405430 11.642963 12.637150 41 H 11.167967 9.505738 12.116072 10.595913 11.863547 42 H 9.267096 8.844342 10.465033 10.091686 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871565 8.744929 10.700537 9.666192 10.613161 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525656 3.316513 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555720 3.492005 3.459659 39 H 10.549099 4.303485 4.500032 4.654180 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014381 5.802453 6.568517 6.208113 5.489295 42 H 12.167159 4.674465 3.657795 2.545815 6.692554 43 H 6.610311 5.158102 4.583007 5.177585 5.960976 44 H 11.668120 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825701 6.881526 6.736957 46 H 4.595249 5.571590 4.830425 6.194140 3.668962 47 H 2.673512 8.947458 7.715793 9.021612 8.206356 48 H 2.673172 8.046935 7.012830 8.528807 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639253 2.387842 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240568 4.724705 2.500611 4.299698 42 H 6.162540 6.978821 4.552290 5.275181 4.177123 43 H 6.856770 5.698230 6.559154 8.254743 9.361435 44 H 7.136285 8.290829 3.751838 4.565413 6.644435 45 H 8.031276 6.813740 7.362314 9.210994 11.165104 46 H 5.407507 4.681463 4.687163 6.078934 9.574621 47 H 9.740697 8.542523 8.813429 10.690441 13.293835 48 H 7.737331 6.977527 6.755385 8.162065 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422132 7.509672 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576961 9.168724 2.217595 10.168290 0.000000 46 H 8.515173 8.369233 4.798170 8.110253 4.296964 47 H 13.152768 11.223701 4.673012 11.555616 2.455545 48 H 10.572272 10.600296 6.336224 9.806968 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831566488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2632 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2167. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2628 2167. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000591 -0.000004479 -0.000002193 2 9 -0.000000403 -0.000003179 -0.000002538 3 9 0.000000526 0.000002283 -0.000003288 4 8 0.000000287 0.000002022 0.000000663 5 7 -0.000000359 -0.000001650 0.000003095 6 7 -0.000000031 -0.000000332 -0.000001190 7 7 -0.000000043 0.000000192 0.000004582 8 7 -0.000000400 -0.000001665 0.000005104 9 7 0.000000438 0.000003362 0.000003497 10 6 0.000000112 0.000000125 -0.000000431 11 6 0.000000047 -0.000000521 -0.000002606 12 6 -0.000000372 -0.000001914 0.000001272 13 6 0.000000192 0.000000652 -0.000001096 14 6 0.000000363 0.000001602 -0.000004162 15 6 -0.000000222 -0.000001498 -0.000001875 16 6 -0.000000267 -0.000001034 -0.000002145 17 6 0.000000402 0.000002931 -0.000001135 18 6 -0.000000149 -0.000001675 -0.000000598 19 6 0.000000056 -0.000000465 -0.000003027 20 6 0.000000445 0.000003445 -0.000001651 21 6 -0.000000382 -0.000002786 0.000003432 22 6 -0.000000605 -0.000004041 -0.000001076 23 6 0.000000290 0.000001723 -0.000002554 24 6 -0.000000182 -0.000000644 0.000000020 25 6 -0.000000180 0.000000212 0.000005621 26 6 -0.000000476 -0.000002039 0.000000853 27 6 0.000000345 0.000001769 0.000000625 28 6 -0.000000080 -0.000000975 0.000001747 29 6 0.000000147 0.000002744 0.000001428 30 6 0.000000062 0.000001429 0.000001769 31 6 0.000000435 0.000002516 0.000002755 32 1 -0.000000196 -0.000001838 -0.000003599 33 1 -0.000000383 -0.000002114 0.000002084 34 1 -0.000000539 -0.000003617 0.000000388 35 1 0.000000527 0.000002966 -0.000003237 36 1 0.000000449 0.000002320 -0.000004708 37 1 0.000000318 0.000001164 -0.000005749 38 1 0.000000253 0.000002116 0.000002227 39 1 0.000000675 0.000004229 -0.000000250 40 1 -0.000000148 -0.000001826 -0.000003704 41 1 0.000000833 0.000005220 -0.000001465 42 1 -0.000000702 -0.000004257 0.000002474 43 1 -0.000000785 -0.000005458 -0.000000846 44 1 0.000000025 0.000001419 0.000006984 45 1 -0.000000568 -0.000003864 0.000000549 46 1 0.000000455 0.000002801 0.000000206 47 1 -0.000000293 -0.000002028 0.000002049 48 1 0.000000676 0.000004656 0.000001700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006984 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000035 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 58 Trust test= 0.00D+00 RLast= 5.16D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00221 0.00285 0.00479 0.00533 Eigenvalues --- 0.00560 0.00988 0.01327 0.01469 0.01508 Eigenvalues --- 0.01531 0.01805 0.01898 0.02032 0.02043 Eigenvalues --- 0.02115 0.02123 0.02132 0.02156 0.02171 Eigenvalues --- 0.02175 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02268 0.02279 0.02359 Eigenvalues --- 0.02392 0.02467 0.02873 0.03883 0.04003 Eigenvalues --- 0.04642 0.04873 0.05060 0.05465 0.05636 Eigenvalues --- 0.05675 0.05912 0.06191 0.06300 0.07026 Eigenvalues --- 0.07805 0.08199 0.08317 0.09296 0.12378 Eigenvalues --- 0.14643 0.15726 0.15886 0.15989 0.15999 Eigenvalues --- 0.16003 0.16005 0.16008 0.16011 0.16037 Eigenvalues --- 0.16048 0.16080 0.16104 0.16325 0.17371 Eigenvalues --- 0.17608 0.19417 0.19548 0.21382 0.22005 Eigenvalues --- 0.22570 0.23018 0.23392 0.23452 0.23847 Eigenvalues --- 0.24179 0.24300 0.24740 0.24951 0.24992 Eigenvalues --- 0.25059 0.25256 0.25730 0.26044 0.27175 Eigenvalues --- 0.27645 0.28554 0.29465 0.30355 0.30811 Eigenvalues --- 0.32297 0.33246 0.33812 0.34360 0.34392 Eigenvalues --- 0.34511 0.34563 0.34624 0.34825 0.35335 Eigenvalues --- 0.35375 0.35468 0.35483 0.35560 0.35655 Eigenvalues --- 0.35672 0.35809 0.35967 0.36061 0.36649 Eigenvalues --- 0.36914 0.41560 0.42229 0.42331 0.42517 Eigenvalues --- 0.43214 0.44006 0.45227 0.45277 0.45827 Eigenvalues --- 0.46738 0.47070 0.47174 0.47403 0.47701 Eigenvalues --- 0.48082 0.48307 0.49891 0.50083 0.51019 Eigenvalues --- 0.52214 0.53419 0.54667 0.55479 0.58904 Eigenvalues --- 0.62369 0.63239 1.22555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.52561390D-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= 1.07378409D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000880 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 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-0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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=-9.062726D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463332 2.590224 2 9 0 -3.559237 -1.032238 1.725581 3 9 0 -6.951385 -0.992170 -1.509285 4 8 0 -0.808943 0.390008 -1.203143 5 7 0 -2.248180 1.997368 0.860090 6 7 0 1.598801 -1.026098 0.197812 7 7 0 -2.025976 2.787793 -0.225284 8 7 0 -3.928461 3.412572 0.843219 9 7 0 8.788622 0.601336 -1.730259 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504852 0.246835 12 6 0 -1.420194 0.829671 1.081702 13 6 0 -2.986391 -0.387954 -0.484412 14 6 0 -0.758663 -2.413166 -0.975007 15 6 0 0.514968 -1.314129 0.856840 16 6 0 -3.938973 -0.816877 0.439992 17 6 0 -3.441783 -0.172461 -1.786961 18 6 0 2.686995 -0.897977 1.032973 19 6 0 -5.272551 -1.026810 0.130732 20 6 0 -4.769497 -0.370997 -2.151257 21 6 0 -3.388887 2.375588 1.466475 22 6 0 2.413390 -1.098334 2.367221 23 6 0 -5.663614 -0.796058 -1.180322 24 6 0 3.994998 -0.576526 0.459341 25 6 0 -3.062771 3.616442 -0.179615 26 6 0 5.137470 -0.439752 1.264465 27 6 0 4.124786 -0.398451 -0.927105 28 6 0 6.368051 -0.137407 0.709299 29 6 0 5.351208 -0.095995 -1.494297 30 6 0 6.486146 0.037161 -0.679483 31 6 0 7.750335 0.347191 -1.256326 32 1 0 -1.484368 -1.973050 1.002716 33 1 0 -0.378954 1.148513 1.184839 34 1 0 -1.743001 0.371850 2.017644 35 1 0 -0.114834 -1.967040 -1.734302 36 1 0 -1.749477 -2.572391 -1.408162 37 1 0 -0.344342 -3.385412 -0.699410 38 1 0 -1.062431 1.327938 -1.271249 39 1 0 -2.720118 0.155196 -2.527649 40 1 0 -5.976211 -1.355163 0.885324 41 1 0 -5.111553 -0.201560 -3.165475 42 1 0 -3.769934 1.876588 2.347004 43 1 0 3.086805 -1.061548 3.211688 44 1 0 -3.185819 4.400340 -0.913688 45 1 0 5.065977 -0.571344 2.339734 46 1 0 3.243798 -0.501650 -1.551115 47 1 0 7.244017 -0.034514 1.340905 48 1 0 5.441021 0.039133 -2.567058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502881 4.261963 6.303470 0.000000 5 N 4.898927 3.412691 6.055693 2.985288 0.000000 6 N 2.573682 5.379542 8.719003 3.124942 4.937532 7 N 5.808854 4.555151 6.340066 2.861250 1.360949 8 N 6.984109 4.546562 5.837302 4.801550 2.196913 9 N 9.350947 12.925982 15.822007 9.614352 11.422339 10 C 3.771020 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386236 3.822953 12 C 3.503233 2.908057 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139640 2.421380 2.835913 14 C 3.988680 4.128359 6.376087 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983346 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309870 17 C 6.201119 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285948 9.968467 4.345194 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760775 3.421905 5.734835 4.210166 1.346093 22 C 1.710956 6.007357 10.135955 5.034491 5.795262 23 C 7.475527 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673167 11.129759 5.174542 6.764821 25 C 6.932889 5.048413 6.174840 4.066599 2.089484 26 C 4.689985 8.729054 12.415284 6.491334 7.787869 27 C 4.984894 8.153689 11.107340 5.003953 7.039085 28 C 6.064859 10.019211 13.529970 7.446129 8.878031 29 C 6.297766 9.520514 12.335199 6.186148 8.226542 30 C 6.765228 10.384491 13.502419 7.322366 9.083014 31 C 8.184376 11.777139 14.764770 8.559550 10.352420 32 H 2.793324 2.390134 6.095945 3.302432 4.045735 33 H 3.175955 3.893876 7.418738 2.542180 2.078466 34 H 3.153499 2.314190 6.436385 3.353546 2.058507 35 H 4.440149 4.970770 6.909373 2.513881 5.196015 36 H 4.847509 3.932893 5.437570 3.114875 5.126048 37 H 3.965919 4.664071 7.073650 3.837108 5.918696 38 H 5.100160 4.559107 6.333983 0.973964 2.529179 39 H 6.395385 4.494895 4.500793 2.337101 3.884983 40 H 6.946317 2.579163 2.610915 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765832 5.407343 42 H 5.630737 2.981917 5.763885 4.856020 2.131017 43 H 2.444739 6.810231 11.093136 6.064207 6.584000 44 H 7.886951 6.051288 6.604043 4.670769 3.130452 45 H 4.407689 8.659326 12.625729 6.927544 7.892054 46 H 4.925532 7.569646 10.207062 4.164234 6.497755 47 H 6.759201 10.856045 14.510345 8.455918 9.719132 48 H 7.127218 10.028919 12.480151 6.406670 8.643138 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619681 11.135577 13.275919 0.000000 10 C 3.257052 2.981433 4.402369 10.464479 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652324 2.430931 3.608276 10.591467 1.545994 13 C 4.679384 3.327899 4.134501 11.881993 1.529524 14 C 2.976088 5.405381 6.876975 10.040333 2.541310 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547014 4.134707 4.248639 12.988957 2.566930 17 C 5.484114 3.634068 4.472936 12.254991 2.548076 18 C 1.377707 6.113936 7.898170 6.863909 4.426150 19 C 6.871680 5.021773 4.692796 14.276931 3.859007 20 C 6.819274 4.605891 4.897920 13.599458 3.841158 21 C 6.169117 2.211219 1.324735 12.714512 3.513283 22 C 2.318429 6.444458 7.930317 7.766712 4.747158 23 C 7.395596 5.195046 4.981771 14.530047 4.325591 24 C 2.451993 6.931052 8.879271 5.400051 5.563462 25 C 6.589832 1.328040 1.355423 12.326836 4.068480 26 C 3.742156 7.996959 9.859460 4.835612 6.806836 27 C 2.835486 6.962512 9.083652 4.836941 5.711497 28 C 4.878230 8.938116 10.892127 3.515160 7.933167 29 C 4.220057 8.021811 10.192461 3.515362 7.011792 30 C 5.078022 8.957036 11.053328 2.593033 8.031028 31 C 6.468525 10.128960 12.255567 1.169291 9.356525 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100754 2.718155 4.223939 9.635438 2.160940 34 H 4.053849 3.308714 3.924474 11.180990 2.202421 35 H 2.748632 5.342101 7.080084 9.266505 2.814870 36 H 4.022579 5.496110 6.755476 11.010351 2.758400 37 H 3.185463 6.415696 7.838252 10.018375 3.494471 38 H 3.844708 2.038048 4.126839 9.888473 1.933413 39 H 5.241817 3.565569 4.840799 11.544954 2.714131 40 H 7.613263 5.831114 5.189060 15.121821 4.720515 41 H 7.551186 5.205933 5.525512 13.997120 4.713092 42 H 6.470543 3.238572 2.155399 13.265281 3.897933 43 H 3.361379 7.264347 8.651090 7.726496 5.755021 44 H 7.319443 2.102247 2.148005 12.589141 4.909543 45 H 4.100725 8.255841 9.950430 5.638981 7.042300 46 H 2.457601 6.352069 8.514415 5.656302 4.991684 47 H 5.844516 9.815861 11.702749 3.496020 8.886752 48 H 4.851997 8.294279 10.526027 3.496104 7.386418 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894904 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406630 5.984236 5.406084 22 C 3.907445 4.479524 6.147689 4.791784 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629300 7.047412 5.294137 3.579479 25 C 5.597769 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681900 8.310136 6.608630 4.722099 27 C 5.223539 6.024150 7.124951 5.282940 4.129372 28 C 7.354531 7.856887 9.433625 7.668508 5.972019 29 C 6.587098 7.303732 8.403609 6.555110 5.513702 30 C 7.547082 8.138799 9.484077 7.653672 6.311991 31 C 8.918645 9.476168 10.789512 8.949959 7.718548 32 H 1.096073 2.804568 2.641997 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741319 39 H 3.738382 3.895142 2.130899 3.585315 4.907082 40 H 5.174514 5.056616 3.427929 5.639416 6.491372 41 H 5.617772 5.720846 3.426245 5.351355 7.005324 42 H 4.940578 2.866758 3.709313 6.205280 5.546319 43 H 4.943032 5.331660 7.141330 5.843194 3.496206 44 H 6.457935 4.455187 4.811633 7.233167 7.034611 45 H 6.338191 6.753954 8.535224 6.950270 4.843799 46 H 4.576506 5.518782 6.321869 4.472749 3.728925 47 H 8.292500 8.711059 10.397977 8.663967 6.866719 48 H 7.056636 7.811188 8.691437 6.854522 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398249 4.132819 6.915237 4.112021 4.747399 22 C 6.644242 7.238614 1.376670 8.005042 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147340 25 C 4.561355 4.133158 7.410139 5.151625 4.764447 26 C 9.121612 9.109678 2.503675 10.488019 10.479498 27 C 8.189521 7.618622 2.481668 9.477542 8.978172 28 C 10.332906 10.122518 3.772718 11.688858 11.501405 29 C 9.516754 8.798192 3.758762 10.787557 10.145732 30 C 10.519777 9.991708 4.270894 11.834502 11.358794 31 C 11.868971 11.216734 5.694624 13.168424 12.572306 32 H 2.771007 3.854334 4.307780 4.000757 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202042 4.712420 4.239624 5.204924 35 H 4.546919 3.780461 4.080558 5.564569 4.938329 36 H 3.360267 2.960921 5.333394 4.143557 3.810360 37 H 4.562563 4.593470 4.286897 5.526245 5.547662 38 H 3.975308 2.859803 4.931768 5.023495 4.171706 39 H 3.352227 1.084795 6.559274 3.870277 2.149071 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304546 4.625575 7.149603 3.949613 5.126901 43 H 7.556701 8.270395 2.221127 8.909116 9.537270 44 H 5.442338 4.662470 8.145649 5.907557 5.177380 45 H 9.206434 9.464180 2.733837 10.581697 10.814143 46 H 7.460300 6.697834 2.672941 8.696701 8.036799 47 H 11.246466 11.135030 4.648315 12.614026 12.515308 48 H 9.887335 8.919503 4.628504 11.099321 10.227207 21 22 23 24 25 21 C 0.000000 22 C 6.822456 0.000000 23 C 4.715851 8.826915 0.000000 24 C 8.015675 2.532543 9.799258 0.000000 25 C 2.087027 7.661843 5.218808 8.234157 0.000000 26 C 8.981409 3.011713 11.080043 1.404342 9.261859 27 C 8.359414 3.777738 9.799744 1.403848 8.266746 28 C 10.103776 4.394477 12.196944 2.426249 10.189305 29 C 9.553227 4.954470 11.041511 2.426297 9.290081 30 C 10.372543 5.211439 12.188591 2.807018 10.209943 31 C 11.645184 6.610796 13.462794 4.230760 11.347712 32 H 4.770002 4.221318 4.859738 5.680580 5.927199 33 H 3.262626 3.774061 6.107616 4.757475 3.892979 34 H 2.650980 4.422582 5.192514 6.020993 4.134867 35 H 6.310532 4.895821 5.697987 4.861719 6.502512 36 H 5.952621 5.809977 4.304385 6.361606 6.444821 37 H 6.866545 4.715935 5.935544 5.297396 7.529011 38 H 3.742339 5.586287 5.068581 5.674461 3.229594 39 H 4.618486 7.203055 3.374069 7.385817 4.196533 40 H 4.577170 8.523344 2.162685 10.010632 5.859956 41 H 5.573529 9.382947 2.144536 9.808626 5.262129 42 H 1.081447 6.861783 4.813636 8.359139 3.148170 43 H 7.536197 1.080725 9.794390 2.938618 8.438117 44 H 3.131458 8.505935 5.763082 8.844124 1.080972 45 H 8.996206 2.704569 11.294486 2.164001 9.484789 46 H 7.834338 4.049564 8.919986 2.147520 7.655880 47 H 10.903348 5.051732 13.173589 3.409847 11.039535 48 H 9.984772 5.899787 11.222009 3.410148 9.529506 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069458 7.515551 8.390461 33 H 5.741068 5.209327 6.884897 6.446807 7.200028 34 H 6.968993 6.610283 8.231663 7.929717 8.666336 35 H 6.237941 4.591995 7.165650 5.782389 6.978711 36 H 7.689027 6.282070 8.735390 7.520617 8.669846 37 H 6.525640 5.380231 7.588821 6.625058 7.640024 38 H 6.927723 5.477780 7.828273 6.573591 7.680971 39 H 8.745043 7.051310 9.651852 8.141081 9.390684 40 H 11.157762 10.306811 12.405431 11.642960 12.637149 41 H 11.167971 9.505736 12.116075 10.595911 11.863548 42 H 9.267102 8.844331 10.465036 10.091675 10.850359 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871575 8.744914 10.700545 9.666176 10.613157 45 H 1.085648 3.404110 2.131200 3.873900 3.391582 46 H 3.393717 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525653 3.316514 0.000000 34 H 10.042058 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737838 4.517161 1.773380 37 H 8.931197 2.488305 4.909997 4.843103 1.770721 38 H 8.867183 4.030567 2.555720 3.492005 3.459659 39 H 10.549100 4.303485 4.500032 4.654179 3.452650 40 H 13.996526 4.535661 6.139005 4.710073 6.449231 41 H 13.014382 5.802453 6.568517 6.208113 5.489297 42 H 12.167154 4.674466 3.657795 2.545815 6.692555 43 H 6.610311 5.158103 4.583010 5.177586 5.960975 44 H 11.668114 6.869326 4.780867 5.186826 7.116733 45 H 4.580517 6.830770 5.825716 6.881536 6.736953 46 H 4.595249 5.571591 4.830406 6.194127 3.668969 47 H 2.673512 8.947458 7.715802 9.021618 8.206354 48 H 2.673172 8.046936 7.012814 8.528796 5.965378 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962744 4.801908 0.000000 39 H 3.104050 4.639254 2.387841 0.000000 40 H 4.960544 6.192838 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724705 2.500612 4.299698 42 H 6.162542 6.978823 4.552290 5.275181 4.177126 43 H 6.856770 5.698228 6.559157 8.254745 9.361434 44 H 7.136284 8.290829 3.751837 4.565412 6.644437 45 H 8.031272 6.813731 7.362327 9.211001 11.165107 46 H 5.407513 4.681477 4.687144 6.078927 9.574617 47 H 9.740694 8.542517 8.813438 10.690448 13.293837 48 H 7.737335 6.977538 6.755370 8.162059 12.009004 41 42 43 44 45 41 H 0.000000 42 H 6.042025 0.000000 43 H 10.422133 7.509674 0.000000 44 H 5.473251 4.164447 9.284222 0.000000 45 H 11.576967 9.168738 2.217595 10.168310 0.000000 46 H 8.515168 8.369216 4.798169 8.110228 4.296964 47 H 13.152774 11.223709 4.673012 11.555630 2.455545 48 H 10.572267 10.600279 6.336224 9.806942 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4830883924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2460 922. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1461 487. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000617 -0.000004487 -0.000002101 2 9 -0.000000413 -0.000003186 -0.000002476 3 9 0.000000327 0.000002248 -0.000003324 4 8 0.000000278 0.000001991 0.000000690 5 7 -0.000000312 -0.000001571 0.000003079 6 7 -0.000000015 -0.000000277 -0.000001166 7 7 -0.000000076 0.000000312 0.000004417 8 7 -0.000000372 -0.000001686 0.000005105 9 7 0.000000363 0.000003337 0.000003528 10 6 -0.000000064 0.000000061 -0.000000479 11 6 -0.000000038 -0.000000475 -0.000002626 12 6 -0.000000280 -0.000002032 0.000001261 13 6 0.000000068 0.000000679 -0.000001355 14 6 0.000000335 0.000001629 -0.000004182 15 6 -0.000000142 -0.000001513 -0.000001963 16 6 0.000000089 -0.000000918 -0.000002296 17 6 0.000000506 0.000002879 -0.000000846 18 6 -0.000000279 -0.000001734 -0.000000675 19 6 -0.000000043 -0.000000526 -0.000002861 20 6 0.000000680 0.000003502 -0.000001683 21 6 -0.000000586 -0.000002680 0.000003444 22 6 -0.000000576 -0.000004020 -0.000001077 23 6 0.000000340 0.000001774 -0.000002697 24 6 -0.000000054 -0.000000658 0.000000400 25 6 -0.000000084 0.000000060 0.000005744 26 6 -0.000000174 -0.000001961 0.000000690 27 6 0.000000155 0.000001740 0.000000556 28 6 -0.000000285 -0.000000985 0.000001511 29 6 0.000000564 0.000002827 0.000001395 30 6 0.000000223 0.000001421 0.000002095 31 6 0.000000246 0.000002479 0.000002824 32 1 -0.000000172 -0.000001836 -0.000003592 33 1 -0.000000352 -0.000002094 0.000002104 34 1 -0.000000553 -0.000003605 0.000000405 35 1 0.000000519 0.000002954 -0.000003226 36 1 0.000000486 0.000002326 -0.000004690 37 1 0.000000326 0.000001151 -0.000005744 38 1 0.000000261 0.000002121 0.000002235 39 1 0.000000595 0.000004203 -0.000000200 40 1 -0.000000209 -0.000001850 -0.000003655 41 1 0.000000801 0.000005212 -0.000001462 42 1 -0.000000702 -0.000004279 0.000002487 43 1 -0.000000797 -0.000005458 -0.000000834 44 1 0.000000033 0.000001382 0.000007018 45 1 -0.000000593 -0.000003851 0.000000484 46 1 0.000000368 0.000002784 0.000000134 47 1 -0.000000413 -0.000002040 0.000001971 48 1 0.000000639 0.000004649 0.000001636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007018 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000032 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 Trust test= 0.00D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00218 0.00288 0.00479 0.00534 Eigenvalues --- 0.00561 0.00988 0.01327 0.01469 0.01508 Eigenvalues --- 0.01530 0.01805 0.01898 0.02032 0.02043 Eigenvalues --- 0.02116 0.02123 0.02133 0.02156 0.02171 Eigenvalues --- 0.02175 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02268 0.02280 0.02360 Eigenvalues --- 0.02392 0.02467 0.02873 0.03885 0.04009 Eigenvalues --- 0.04644 0.04874 0.05061 0.05465 0.05636 Eigenvalues --- 0.05675 0.05912 0.06197 0.06305 0.07030 Eigenvalues --- 0.07811 0.08198 0.08318 0.09296 0.12383 Eigenvalues --- 0.14631 0.15725 0.15880 0.15989 0.16000 Eigenvalues --- 0.16003 0.16005 0.16007 0.16011 0.16037 Eigenvalues --- 0.16047 0.16079 0.16107 0.16329 0.17369 Eigenvalues --- 0.17611 0.19416 0.19580 0.21387 0.22003 Eigenvalues --- 0.22570 0.23028 0.23399 0.23446 0.23851 Eigenvalues --- 0.24174 0.24300 0.24731 0.24949 0.24990 Eigenvalues --- 0.25060 0.25256 0.25726 0.26046 0.27204 Eigenvalues --- 0.27622 0.28591 0.29452 0.30359 0.30817 Eigenvalues --- 0.32294 0.33250 0.33815 0.34362 0.34379 Eigenvalues --- 0.34509 0.34562 0.34621 0.34824 0.35334 Eigenvalues --- 0.35379 0.35466 0.35477 0.35560 0.35654 Eigenvalues --- 0.35680 0.35809 0.35969 0.36057 0.36658 Eigenvalues --- 0.36926 0.41569 0.42234 0.42307 0.42526 Eigenvalues --- 0.43247 0.44007 0.45234 0.45292 0.45808 Eigenvalues --- 0.46750 0.47073 0.47173 0.47399 0.47695 Eigenvalues --- 0.48069 0.48301 0.49870 0.50073 0.51031 Eigenvalues --- 0.52213 0.53422 0.54672 0.55518 0.58936 Eigenvalues --- 0.62363 0.63224 1.22591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-6.86215540D-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= 1.07177179D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001079 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92150 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 -0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 -0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 -0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 -0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A22 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 -0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A25 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A26 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 -0.00000 0.00000 -0.00000 -0.00000 2.14108 A28 2.11251 -0.00000 0.00000 0.00000 0.00000 2.11251 A29 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 -0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 -0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 0.00000 0.00000 0.00000 0.00000 1.98678 A37 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 -0.00000 0.00000 -0.00000 -0.00000 2.04509 A41 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A42 2.13349 0.00000 0.00000 0.00000 0.00000 2.13349 A43 2.05612 -0.00000 0.00000 0.00000 0.00000 2.05612 A44 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 2.00094 0.00000 0.00000 -0.00000 -0.00000 2.00094 A46 2.08128 0.00000 0.00000 0.00000 0.00000 2.08128 A47 2.20096 -0.00000 0.00000 -0.00000 -0.00000 2.20096 A48 2.04563 -0.00000 0.00000 -0.00000 -0.00000 2.04563 A49 2.11310 0.00000 0.00000 0.00000 0.00000 2.11310 A50 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A53 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A54 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A55 2.13616 0.00000 0.00000 -0.00000 -0.00000 2.13616 A56 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A58 2.10452 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08973 A78 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A79 2.10081 0.00000 0.00000 -0.00000 -0.00000 2.10081 A80 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A81 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A82 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A84 3.14171 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14211 0.00000 0.00000 0.00000 0.00000 3.14211 D1 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D2 -3.12824 0.00000 0.00000 0.00000 0.00000 -3.12823 D3 -0.00655 -0.00000 0.00000 -0.00000 -0.00000 -0.00655 D4 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 D5 -2.87460 0.00000 0.00000 0.00000 0.00000 -2.87460 D6 -0.79951 -0.00000 0.00000 -0.00000 -0.00000 -0.79951 D7 1.32431 -0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.00385 0.00000 0.00000 -0.00000 -0.00000 3.00384 D9 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D10 -1.03696 -0.00000 0.00000 -0.00000 -0.00000 -1.03696 D11 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0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.108263D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463332 2.590222 2 9 0 -3.559237 -1.032240 1.725579 3 9 0 -6.951384 -0.992166 -1.509289 4 8 0 -0.808942 0.390011 -1.203141 5 7 0 -2.248181 1.997366 0.860096 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025976 2.787794 -0.225276 8 7 0 -3.928463 3.412567 0.843227 9 7 0 8.788624 0.601330 -1.730259 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504852 0.246833 12 6 0 -1.420194 0.829669 1.081704 13 6 0 -2.986390 -0.387953 -0.484413 14 6 0 -0.758664 -2.413164 -0.975010 15 6 0 0.514968 -1.314130 0.856838 16 6 0 -3.938973 -0.816877 0.439990 17 6 0 -3.441782 -0.172457 -1.786961 18 6 0 2.686995 -0.897977 1.032971 19 6 0 -5.272552 -1.026810 0.130729 20 6 0 -4.769496 -0.370992 -2.151258 21 6 0 -3.388889 2.375583 1.466480 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796055 -1.180325 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179606 26 6 0 5.137466 -0.439732 1.264466 27 6 0 4.124791 -0.398471 -0.927109 28 6 0 6.368047 -0.137389 0.709300 29 6 0 5.351213 -0.096017 -1.494300 30 6 0 6.486147 0.037158 -0.679484 31 6 0 7.750337 0.347187 -1.256327 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378955 1.148511 1.184843 34 1 0 -1.743001 0.371845 2.017646 35 1 0 -0.114835 -1.967037 -1.734305 36 1 0 -1.749478 -2.572389 -1.408165 37 1 0 -0.344342 -3.385410 -0.699416 38 1 0 -1.062430 1.327941 -1.271245 39 1 0 -2.720116 0.155202 -2.527648 40 1 0 -5.976212 -1.355163 0.885320 41 1 0 -5.111551 -0.201553 -3.165476 42 1 0 -3.769936 1.876580 2.347007 43 1 0 3.086804 -1.061548 3.211687 44 1 0 -3.185821 4.400341 -0.913676 45 1 0 5.065969 -0.571306 2.339736 46 1 0 3.243805 -0.501685 -1.551121 47 1 0 7.244010 -0.034479 1.340908 48 1 0 5.441029 0.039095 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898923 3.412689 6.055692 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937533 7 N 5.808849 4.555150 6.340066 2.861251 1.360949 8 N 6.984105 4.546558 5.837299 4.801550 2.196913 9 N 9.350947 12.925984 15.822008 9.614353 11.422343 10 C 3.771018 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503229 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128359 6.376087 2.812893 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285949 9.968466 4.345192 5.724409 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363040 4.114832 2.357673 4.142950 4.586328 21 C 5.760771 3.421901 5.734833 4.210166 1.346093 22 C 1.710956 6.007357 10.135955 5.034488 5.795258 23 C 7.475526 3.595616 1.343515 4.997510 4.861244 24 C 3.976589 7.673168 11.129759 5.174541 6.764821 25 C 6.932884 5.048411 6.174838 4.066599 2.089484 26 C 4.689985 8.729052 12.415281 6.491327 7.787859 27 C 4.984894 8.153693 11.107343 5.003960 7.039098 28 C 6.064859 10.019209 13.529968 7.446123 8.878023 29 C 6.297766 9.520518 12.335202 6.186154 8.226555 30 C 6.765228 10.384493 13.502419 7.322366 9.083017 31 C 8.184376 11.777141 14.764770 8.559551 10.352424 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175951 3.893876 7.418738 2.542180 2.078466 34 H 3.153495 2.314190 6.436385 3.353546 2.058507 35 H 4.440151 4.970770 6.909371 2.513881 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126048 37 H 3.965922 4.664072 7.073650 3.837108 5.918696 38 H 5.100156 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946317 2.579163 2.610916 5.840204 5.013812 41 H 8.316083 5.198283 2.598656 4.765831 5.407343 42 H 5.630733 2.981913 5.763882 4.856020 2.131018 43 H 2.444739 6.810231 11.093136 6.064204 6.583996 44 H 7.886946 6.051285 6.604041 4.670770 3.130451 45 H 4.407689 8.659321 12.625724 6.927532 7.892034 46 H 4.925533 7.569653 10.207067 4.164249 6.497779 47 H 6.759200 10.856042 14.510341 8.455910 9.719118 48 H 7.127218 10.028925 12.480156 6.406681 8.643159 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619681 11.135582 13.275926 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835595 10.055905 1.558427 12 C 3.652325 2.430931 3.608275 10.591470 1.545994 13 C 4.679384 3.327899 4.134499 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040333 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547015 4.134706 4.248636 12.988958 2.566929 17 C 5.484113 3.634068 4.472935 12.254991 2.548076 18 C 1.377707 6.113934 7.898170 6.863909 4.426149 19 C 6.871680 5.021772 4.692792 14.276932 3.859007 20 C 6.819273 4.605891 4.897918 13.599458 3.841157 21 C 6.169118 2.211219 1.324735 12.714517 3.513282 22 C 2.318429 6.444454 7.930314 7.766712 4.747156 23 C 7.395596 5.195045 4.981768 14.530048 4.325591 24 C 2.451993 6.931052 8.879272 5.400051 5.563462 25 C 6.589833 1.328039 1.355423 12.326842 4.068479 26 C 3.742156 7.996947 9.859449 4.835612 6.806831 27 C 2.835486 6.962527 9.083667 4.836941 5.711503 28 C 4.878230 8.938107 10.892119 3.515160 7.933163 29 C 4.220057 8.021827 10.192477 3.515362 7.011798 30 C 5.078022 8.957039 11.053332 2.593033 8.031029 31 C 6.468525 10.128965 12.255572 1.169291 9.356527 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635442 2.160940 34 H 4.053849 3.308713 3.924474 11.180992 2.202421 35 H 2.748632 5.342102 7.080083 9.266505 2.814870 36 H 4.022579 5.496111 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844708 2.038049 4.126840 9.888475 1.933413 39 H 5.241816 3.565570 4.840799 11.544954 2.714131 40 H 7.613263 5.831113 5.189056 15.121822 4.720515 41 H 7.551185 5.205933 5.525510 13.997119 4.713092 42 H 6.470544 3.238572 2.155399 13.265286 3.897932 43 H 3.361379 7.264343 8.651086 7.726496 5.755019 44 H 7.319444 2.102247 2.148005 12.589148 4.909543 45 H 4.100725 8.255818 9.950407 5.638980 7.042291 46 H 2.457602 6.352097 8.514441 5.656302 4.991695 47 H 5.844515 9.815844 11.702733 3.496020 8.886745 48 H 4.851997 8.294304 10.526053 3.496104 7.386427 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456022 5.894903 4.266187 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406628 5.984234 5.406084 22 C 3.907445 4.479520 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629300 7.047411 5.294138 3.579479 25 C 5.597768 3.472041 4.016704 6.503671 6.179399 26 C 6.159634 6.681892 8.310132 6.608633 4.722099 27 C 5.223539 6.024161 7.124955 5.282936 4.129372 28 C 7.354531 7.856881 9.433622 7.668511 5.972019 29 C 6.587099 7.303742 8.403614 6.555107 5.513702 30 C 7.547082 8.138801 9.484078 7.653672 6.311992 31 C 8.918645 9.476170 10.789513 8.949959 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732583 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585315 4.907081 40 H 5.174514 5.056615 3.427929 5.639415 6.491372 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940576 2.866758 3.709311 6.205278 5.546318 43 H 4.943032 5.331656 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233168 7.034610 45 H 6.338191 6.753939 8.535217 6.950276 4.843799 46 H 4.576507 5.518801 6.321878 4.472741 3.728925 47 H 8.292500 8.711048 10.397972 8.663971 6.866719 48 H 7.056636 7.811203 8.691444 6.854516 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398245 4.132818 6.915236 4.112018 4.747397 22 C 6.644241 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937634 7.779128 1.463986 9.284299 9.147339 25 C 4.561353 4.133157 7.410138 5.151622 4.764446 26 C 9.121609 9.109673 2.503675 10.488016 10.479494 27 C 8.189525 7.618625 2.481668 9.477546 8.978175 28 C 10.332904 10.122514 3.772718 11.688856 11.501401 29 C 9.516758 8.798196 3.758763 10.787561 10.145735 30 C 10.519778 9.991708 4.270894 11.834503 11.358794 31 C 11.868972 11.216734 5.694624 13.168424 12.572306 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689339 5.458064 5.719730 34 H 2.953702 4.202042 4.712419 4.239625 5.204925 35 H 4.546918 3.780459 4.080559 5.564568 4.938327 36 H 3.360266 2.960921 5.333394 4.143556 3.810360 37 H 4.562564 4.593469 4.286898 5.526246 5.547662 38 H 3.975307 2.859803 4.931766 5.023495 4.171706 39 H 3.352227 1.084794 6.559272 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304542 4.625573 7.149603 3.949609 5.126899 43 H 7.556700 8.270393 2.221127 8.909116 9.537269 44 H 5.442336 4.662470 8.145648 5.907554 5.177379 45 H 9.206429 9.464172 2.733837 10.581692 10.814136 46 H 7.460307 6.697842 2.672942 8.696707 8.036805 47 H 11.246462 11.135023 4.648315 12.614022 12.515301 48 H 9.887341 8.919510 4.628505 11.099326 10.227213 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715849 8.826914 0.000000 24 C 8.015676 2.532543 9.799258 0.000000 25 C 2.087027 7.661839 5.218806 8.234158 0.000000 26 C 8.981400 3.011713 11.080040 1.404342 9.261847 27 C 8.359427 3.777738 9.799747 1.403848 8.266762 28 C 10.103769 4.394477 12.196941 2.426249 10.189296 29 C 9.553241 4.954471 11.041514 2.426297 9.290098 30 C 10.372547 5.211439 12.188591 2.807018 10.209947 31 C 11.645189 6.610796 13.462794 4.230760 11.347717 32 H 4.770000 4.221318 4.859739 5.680580 5.927198 33 H 3.262626 3.774057 6.107616 4.757475 3.892978 34 H 2.650980 4.422579 5.192515 6.020993 4.134866 35 H 6.310531 4.895822 5.697985 4.861720 6.502512 36 H 5.952619 5.809977 4.304385 6.361607 6.444821 37 H 6.866543 4.715937 5.935544 5.297396 7.529010 38 H 3.742339 5.586283 5.068580 5.674460 3.229595 39 H 4.618486 7.203052 3.374069 7.385816 4.196534 40 H 4.577166 8.523344 2.162685 10.010632 5.859953 41 H 5.573528 9.382946 2.144536 9.808625 5.262128 42 H 1.081447 6.861781 4.813633 8.359140 3.148170 43 H 7.536194 1.080725 9.794389 2.938618 8.438113 44 H 3.131458 8.505931 5.763080 8.844125 1.080972 45 H 8.996186 2.704569 11.294480 2.164001 9.484765 46 H 7.834362 4.049565 8.919991 2.147520 7.655909 47 H 10.903334 5.051731 13.173585 3.409847 11.039517 48 H 9.984794 5.899787 11.222014 3.410148 9.529533 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741059 5.209339 6.884890 6.446819 7.200031 34 H 6.968986 6.610291 8.231657 7.929724 8.666337 35 H 6.237945 4.591992 7.165652 5.782387 6.978711 36 H 7.689030 6.282067 8.735393 7.520615 8.669846 37 H 6.525647 5.380223 7.588826 6.625050 7.640023 38 H 6.927714 5.477791 7.828265 6.573601 7.680972 39 H 8.745037 7.051314 9.651847 8.141085 9.390683 40 H 11.157760 10.306814 12.405430 11.642963 12.637150 41 H 11.167966 9.505739 12.116071 10.595914 11.863547 42 H 9.267093 8.844343 10.465030 10.091687 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871561 8.744931 10.700534 9.666194 10.613161 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525656 3.316513 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711521 0.000000 36 H 9.939489 2.498364 4.737839 4.517160 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555719 3.492005 3.459659 39 H 10.549099 4.303485 4.500032 4.654180 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014381 5.802453 6.568517 6.208113 5.489295 42 H 12.167159 4.674464 3.657795 2.545815 6.692553 43 H 6.610311 5.158102 4.583006 5.177583 5.960977 44 H 11.668120 6.869325 4.780866 5.186826 7.116733 45 H 4.580516 6.830772 5.825697 6.881522 6.736959 46 H 4.595249 5.571589 4.830428 6.194142 3.668961 47 H 2.673512 8.947458 7.715789 9.021609 8.206358 48 H 2.673172 8.046935 7.012832 8.528808 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639253 2.387842 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724705 2.500611 4.299698 42 H 6.162540 6.978820 4.552290 5.275180 4.177122 43 H 6.856770 5.698230 6.559153 8.254742 9.361435 44 H 7.136285 8.290829 3.751838 4.565413 6.644434 45 H 8.031278 6.813743 7.362310 9.210992 11.165103 46 H 5.407506 4.681460 4.687166 6.078936 9.574622 47 H 9.740698 8.542525 8.813426 10.690440 13.293834 48 H 7.737330 6.977525 6.755387 8.162067 12.009009 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422132 7.509671 0.000000 44 H 5.473250 4.164447 9.284217 0.000000 45 H 11.576960 9.168720 2.217595 10.168285 0.000000 46 H 8.515175 8.369237 4.798170 8.110259 4.296964 47 H 13.152767 11.223698 4.673012 11.555611 2.455545 48 H 10.572273 10.600298 6.336224 9.806972 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4832307868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1357 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1353 250. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000620 -0.000004507 -0.000002085 2 9 -0.000000436 -0.000003203 -0.000002472 3 9 0.000000237 0.000002234 -0.000003336 4 8 0.000000260 0.000002044 0.000000699 5 7 -0.000000285 -0.000001738 0.000003194 6 7 0.000000019 -0.000000342 -0.000001153 7 7 -0.000000105 0.000000424 0.000004368 8 7 -0.000000225 -0.000001778 0.000005063 9 7 0.000000281 0.000003318 0.000003589 10 6 -0.000000124 0.000000021 -0.000000472 11 6 -0.000000081 -0.000000502 -0.000002660 12 6 -0.000000279 -0.000002086 0.000001275 13 6 -0.000000035 0.000000697 -0.000001439 14 6 0.000000319 0.000001628 -0.000004179 15 6 -0.000000124 -0.000001455 -0.000001977 16 6 0.000000242 -0.000000873 -0.000002374 17 6 0.000000564 0.000002859 -0.000000706 18 6 -0.000000345 -0.000001689 -0.000000705 19 6 -0.000000046 -0.000000559 -0.000002725 20 6 0.000000760 0.000003529 -0.000001721 21 6 -0.000000688 -0.000002582 0.000003486 22 6 -0.000000514 -0.000004020 -0.000001073 23 6 0.000000373 0.000001794 -0.000002775 24 6 0.000000029 -0.000000672 0.000000600 25 6 -0.000000174 0.000000153 0.000005692 26 6 -0.000000154 -0.000001932 0.000000645 27 6 0.000000024 0.000001695 0.000000517 28 6 -0.000000410 -0.000001014 0.000001683 29 6 0.000000508 0.000002813 0.000001246 30 6 0.000000149 0.000001395 0.000002285 31 6 0.000000620 0.000002569 0.000002576 32 1 -0.000000159 -0.000001846 -0.000003592 33 1 -0.000000352 -0.000002069 0.000002100 34 1 -0.000000545 -0.000003596 0.000000408 35 1 0.000000522 0.000002954 -0.000003222 36 1 0.000000508 0.000002324 -0.000004687 37 1 0.000000328 0.000001151 -0.000005745 38 1 0.000000281 0.000002108 0.000002224 39 1 0.000000562 0.000004194 -0.000000201 40 1 -0.000000231 -0.000001855 -0.000003653 41 1 0.000000771 0.000005205 -0.000001468 42 1 -0.000000669 -0.000004273 0.000002472 43 1 -0.000000788 -0.000005463 -0.000000842 44 1 0.000000038 0.000001387 0.000007006 45 1 -0.000000623 -0.000003874 0.000000466 46 1 0.000000355 0.000002802 0.000000124 47 1 -0.000000376 -0.000002040 0.000001960 48 1 0.000000636 0.000004670 0.000001583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007006 RMS 0.000002228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000053 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 60 DE= 6.05D-11 DEPred=-1.11D-12 R=-5.46D+01 Trust test=-5.46D+01 RLast= 3.39D-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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00286 0.00479 0.00534 Eigenvalues --- 0.00557 0.00988 0.01326 0.01469 0.01508 Eigenvalues --- 0.01530 0.01805 0.01899 0.02032 0.02043 Eigenvalues --- 0.02116 0.02123 0.02132 0.02156 0.02171 Eigenvalues --- 0.02175 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02268 0.02280 0.02358 Eigenvalues --- 0.02391 0.02467 0.02874 0.03886 0.04013 Eigenvalues --- 0.04648 0.04879 0.05060 0.05466 0.05636 Eigenvalues --- 0.05675 0.05912 0.06198 0.06311 0.07032 Eigenvalues --- 0.07818 0.08205 0.08321 0.09294 0.12377 Eigenvalues --- 0.14646 0.15728 0.15865 0.15989 0.16000 Eigenvalues --- 0.16004 0.16005 0.16007 0.16011 0.16035 Eigenvalues --- 0.16049 0.16082 0.16108 0.16329 0.17373 Eigenvalues --- 0.17611 0.19416 0.19588 0.21344 0.22000 Eigenvalues --- 0.22569 0.23023 0.23397 0.23433 0.23836 Eigenvalues --- 0.24182 0.24292 0.24730 0.24942 0.24994 Eigenvalues --- 0.25061 0.25245 0.25733 0.26048 0.27191 Eigenvalues --- 0.27612 0.28616 0.29448 0.30355 0.30817 Eigenvalues --- 0.32311 0.33237 0.33813 0.34358 0.34366 Eigenvalues --- 0.34512 0.34563 0.34617 0.34824 0.35336 Eigenvalues --- 0.35385 0.35465 0.35475 0.35560 0.35651 Eigenvalues --- 0.35705 0.35812 0.35971 0.36058 0.36666 Eigenvalues --- 0.36963 0.41576 0.42258 0.42328 0.42517 Eigenvalues --- 0.43280 0.44067 0.45227 0.45310 0.45809 Eigenvalues --- 0.46745 0.47061 0.47170 0.47386 0.47681 Eigenvalues --- 0.48034 0.48284 0.49777 0.50092 0.51101 Eigenvalues --- 0.52220 0.53423 0.54668 0.55500 0.58893 Eigenvalues --- 0.62371 0.63228 1.22640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.66238812D-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= 1.07342243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000299 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53888 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63916 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.092293D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463334 2.590221 2 9 0 -3.559235 -1.032241 1.725580 3 9 0 -6.951386 -0.992167 -1.509285 4 8 0 -0.808944 0.390010 -1.203144 5 7 0 -2.248179 1.997367 0.860093 6 7 0 1.598801 -1.026099 0.197809 7 7 0 -2.025976 2.787793 -0.225280 8 7 0 -3.928459 3.412571 0.843226 9 7 0 8.788625 0.601333 -1.730255 10 6 0 -1.522583 -0.148614 -0.111016 11 6 0 -0.843423 -1.504852 0.246831 12 6 0 -1.420193 0.829669 1.081702 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975012 15 6 0 0.514968 -1.314130 0.856836 16 6 0 -3.938973 -0.816877 0.439991 17 6 0 -3.441784 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032971 19 6 0 -5.272552 -1.026810 0.130732 20 6 0 -4.769498 -0.370993 -2.151256 21 6 0 -3.388886 2.375586 1.466480 22 6 0 2.413389 -1.098335 2.367219 23 6 0 -5.663615 -0.796056 -1.180321 24 6 0 3.994997 -0.576526 0.459340 25 6 0 -3.062771 3.616442 -0.179609 26 6 0 5.137466 -0.439735 1.264466 27 6 0 4.124790 -0.398467 -0.927108 28 6 0 6.368047 -0.137391 0.709301 29 6 0 5.351213 -0.096012 -1.494299 30 6 0 6.486147 0.037160 -0.679482 31 6 0 7.750337 0.347189 -1.256324 32 1 0 -1.484368 -1.973052 1.002711 33 1 0 -0.378954 1.148511 1.184839 34 1 0 -1.742999 0.371846 2.017645 35 1 0 -0.114834 -1.967037 -1.734306 36 1 0 -1.749477 -2.572389 -1.408167 37 1 0 -0.344341 -3.385411 -0.699417 38 1 0 -1.062431 1.327940 -1.271247 39 1 0 -2.720120 0.155200 -2.527648 40 1 0 -5.976211 -1.355164 0.885324 41 1 0 -5.111555 -0.201554 -3.165474 42 1 0 -3.769931 1.876586 2.347009 43 1 0 3.086804 -1.061551 3.211687 44 1 0 -3.185820 4.400341 -0.913681 45 1 0 5.065969 -0.571312 2.339737 46 1 0 3.243805 -0.501679 -1.551120 47 1 0 7.244009 -0.034484 1.340910 48 1 0 5.441029 0.039102 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422813 0.000000 3 F 8.743196 4.687499 0.000000 4 O 4.502881 4.261962 6.303470 0.000000 5 N 4.898925 3.412691 6.055694 2.985288 0.000000 6 N 2.573683 5.379541 8.719004 3.124943 4.937532 7 N 5.808852 4.555151 6.340066 2.861250 1.360949 8 N 6.984106 4.546562 5.837303 4.801550 2.196913 9 N 9.350947 12.925982 15.822011 9.614356 11.422341 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128359 6.376088 2.812892 5.003904 15 C 1.756516 4.175321 7.838918 2.983346 4.312888 16 C 5.204931 1.357689 3.592358 3.735445 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285947 9.968467 4.345194 5.724408 19 C 6.526274 2.340731 2.347199 4.869333 4.338715 20 C 7.363040 4.114832 2.357673 4.142950 4.586328 21 C 5.760772 3.421905 5.734837 4.210167 1.346093 22 C 1.710956 6.007355 10.135954 5.034490 5.795258 23 C 7.475525 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673166 11.129760 5.174543 6.764819 25 C 6.932886 5.048413 6.174840 4.066599 2.089484 26 C 4.689985 8.729050 12.415282 6.491330 7.787858 27 C 4.984894 8.153691 11.107344 5.003961 7.039094 28 C 6.064859 10.019207 13.529969 7.446126 8.878022 29 C 6.297766 9.520516 12.335204 6.186155 8.226552 30 C 6.765228 10.384491 13.502422 7.322368 9.083015 31 C 8.184376 11.777139 14.764773 8.559553 10.352422 32 H 2.793324 2.390134 6.095945 3.302432 4.045736 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153495 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909374 2.513880 5.196015 36 H 4.847509 3.932894 5.437571 3.114875 5.126049 37 H 3.965921 4.664072 7.073651 3.837108 5.918697 38 H 5.100158 4.559107 6.333984 0.973964 2.529178 39 H 6.395384 4.494895 4.500793 2.337101 3.884984 40 H 6.946315 2.579163 2.610916 5.840204 5.013813 41 H 8.316083 5.198282 2.598656 4.765831 5.407343 42 H 5.630734 2.981918 5.763887 4.856021 2.131018 43 H 2.444739 6.810228 11.093135 6.064207 6.583997 44 H 7.886949 6.051287 6.604043 4.670769 3.130451 45 H 4.407689 8.659318 12.625724 6.927535 7.892035 46 H 4.925533 7.569651 10.207068 4.164248 6.497774 47 H 6.759200 10.856039 14.510342 8.455913 9.719118 48 H 7.127219 10.028923 12.480159 6.406681 8.643154 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619681 11.135581 13.275922 0.000000 10 C 3.257053 2.981433 4.402369 10.464482 0.000000 11 C 2.489190 4.477513 5.835596 10.055906 1.558428 12 C 3.652323 2.430931 3.608276 10.591469 1.545994 13 C 4.679385 3.327899 4.134501 11.881996 1.529523 14 C 2.976088 5.405381 6.876975 10.040334 2.541310 15 C 1.300759 4.945012 6.487367 8.877807 2.539051 16 C 5.547014 4.134706 4.248640 12.988959 2.566929 17 C 5.484115 3.634067 4.472937 12.254995 2.548076 18 C 1.377707 6.113934 7.898168 6.863909 4.426150 19 C 6.871680 5.021773 4.692796 14.276933 3.859007 20 C 6.819275 4.605891 4.897920 13.599462 3.841157 21 C 6.169117 2.211219 1.324735 12.714514 3.513284 22 C 2.318429 6.444456 7.930313 7.766712 4.747157 23 C 7.395596 5.195045 4.981772 14.530051 4.325591 24 C 2.451993 6.931051 8.879270 5.400051 5.563462 25 C 6.589832 1.328039 1.355423 12.326840 4.068480 26 C 3.742156 7.996948 9.859448 4.835612 6.806832 27 C 2.835486 6.962524 9.083663 4.836942 5.711503 28 C 4.878230 8.938107 10.892116 3.515160 7.933164 29 C 4.220057 8.021824 10.192472 3.515362 7.011798 30 C 5.078022 8.957038 11.053328 2.593033 8.031029 31 C 6.468525 10.128963 12.255569 1.169291 9.356527 32 H 3.324232 4.946408 5.916414 10.937594 2.137855 33 H 3.100753 2.718155 4.223939 9.635439 2.160940 34 H 4.053848 3.308714 3.924474 11.180990 2.202421 35 H 2.748633 5.342100 7.080084 9.266506 2.814870 36 H 4.022579 5.496110 6.755478 11.010353 2.758400 37 H 3.185462 6.415695 7.838253 10.018375 3.494471 38 H 3.844708 2.038048 4.126839 9.888476 1.933413 39 H 5.241818 3.565569 4.840800 11.544959 2.714131 40 H 7.613263 5.831114 5.189061 15.121823 4.720514 41 H 7.551186 5.205933 5.525513 13.997124 4.713091 42 H 6.470543 3.238572 2.155399 13.265282 3.897934 43 H 3.361379 7.264345 8.651086 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589146 4.909543 45 H 4.100724 8.255821 9.950407 5.638980 7.042293 46 H 2.457602 6.352091 8.514436 5.656303 4.991694 47 H 5.844515 9.815846 11.702732 3.496020 8.886747 48 H 4.851997 8.294299 10.526047 3.496105 7.386426 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829457 4.500956 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456021 5.894903 4.266187 2.218537 19 C 4.456364 4.380814 2.452156 4.849725 5.839963 20 C 4.738198 4.807437 2.440927 4.651969 6.153349 21 C 4.798409 2.532522 3.406631 5.984237 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168727 6.526354 24 C 4.931254 5.629299 7.047412 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681892 8.310133 6.608633 4.722099 27 C 5.223540 6.024157 7.124955 5.282937 4.129372 28 C 7.354531 7.856880 9.433623 7.668510 5.972019 29 C 6.587099 7.303739 8.403615 6.555108 5.513702 30 C 7.547083 8.138799 9.484079 7.653673 6.311992 31 C 8.918646 9.476169 10.789514 8.949960 7.718549 32 H 1.096073 2.804569 2.641997 2.152147 2.110166 33 H 2.852354 1.093836 3.456277 4.182663 2.640318 34 H 2.732584 1.090777 2.895446 4.204902 3.047689 35 H 2.160871 4.177970 3.507361 1.090905 2.745352 36 H 2.167854 4.228697 2.674891 1.093018 3.441100 37 H 2.163555 4.700717 4.001426 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895141 2.130898 3.585316 4.907082 40 H 5.174514 5.056616 3.427929 5.639417 6.491371 41 H 5.617771 5.720846 3.426245 5.351356 7.005324 42 H 4.940579 2.866759 3.709315 6.205281 5.546318 43 H 4.943032 5.331657 7.141329 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753939 8.535218 6.950275 4.843799 46 H 4.576507 5.518796 6.321878 4.472743 3.728925 47 H 8.292500 8.711048 10.397973 8.663971 6.866718 48 H 7.056637 7.811199 8.691445 6.854518 6.149829 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652943 6.785302 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398249 4.132820 6.915235 4.112022 4.747400 22 C 6.644240 7.238612 1.376670 8.005040 8.517013 23 C 2.366482 2.386088 8.639545 1.387458 1.386664 24 C 7.937634 7.779130 1.463986 9.284299 9.147340 25 C 4.561355 4.133158 7.410138 5.151625 4.764447 26 C 9.121608 9.109675 2.503675 10.488016 10.479496 27 C 8.189524 7.618627 2.481668 9.477546 8.978177 28 C 10.332903 10.122516 3.772718 11.688855 11.501403 29 C 9.516757 8.798198 3.758763 10.787561 10.145738 30 C 10.519778 9.991710 4.270894 11.834504 11.358797 31 C 11.868972 11.216737 5.694625 13.168425 12.572309 32 H 2.771007 3.854333 4.307780 4.000757 4.827648 33 H 4.134161 4.467380 3.689338 5.458064 5.719730 34 H 2.953701 4.202042 4.712418 4.239625 5.204924 35 H 4.546919 3.780461 4.080559 5.564570 4.938330 36 H 3.360268 2.960922 5.333394 4.143558 3.810361 37 H 4.562564 4.593470 4.286898 5.526247 5.547663 38 H 3.975308 2.859803 4.931767 5.023496 4.171706 39 H 3.352226 1.084794 6.559274 3.870277 2.149070 40 H 2.153698 3.868231 8.676517 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304547 4.625576 7.149601 3.949615 5.126902 43 H 7.556699 8.270394 2.221127 8.909114 9.537269 44 H 5.442337 4.662470 8.145648 5.907556 5.177380 45 H 9.206428 9.464174 2.733837 10.581691 10.814137 46 H 7.460306 6.697843 2.672942 8.696707 8.036807 47 H 11.246461 11.135026 4.648315 12.614022 12.515304 48 H 9.887341 8.919512 4.628505 11.099328 10.227216 21 22 23 24 25 21 C 0.000000 22 C 6.822452 0.000000 23 C 4.715853 8.826914 0.000000 24 C 8.015674 2.532543 9.799259 0.000000 25 C 2.087027 7.661840 5.218808 8.234156 0.000000 26 C 8.981398 3.011713 11.080041 1.404342 9.261847 27 C 8.359423 3.777738 9.799748 1.403848 8.266758 28 C 10.103767 4.394477 12.196942 2.426249 10.189295 29 C 9.553237 4.954471 11.041516 2.426297 9.290094 30 C 10.372544 5.211439 12.188593 2.807018 10.209945 31 C 11.645185 6.610796 13.462797 4.230760 11.347715 32 H 4.770003 4.221317 4.859738 5.680579 5.927199 33 H 3.262626 3.774058 6.107616 4.757473 3.892978 34 H 2.650981 4.422578 5.192515 6.020991 4.134867 35 H 6.310533 4.895822 5.697987 4.861720 6.502512 36 H 5.952623 5.809977 4.304387 6.361607 6.444822 37 H 6.866546 4.715936 5.935545 5.297397 7.529011 38 H 3.742339 5.586285 5.068581 5.674461 3.229594 39 H 4.618487 7.203054 3.374069 7.385819 4.196534 40 H 4.577171 8.523342 2.162685 10.010631 5.859956 41 H 5.573530 9.382946 2.144536 9.808627 5.262129 42 H 1.081447 6.861779 4.813638 8.359137 3.148170 43 H 7.536193 1.080725 9.794388 2.938618 8.438114 44 H 3.131458 8.505932 5.763082 8.844124 1.080972 45 H 8.996185 2.704568 11.294480 2.164001 9.484767 46 H 7.834357 4.049565 8.919993 2.147520 7.655904 47 H 10.903333 5.051731 13.173586 3.409847 11.039518 48 H 9.984789 5.899788 11.222017 3.410148 9.529528 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384665 2.427245 0.000000 30 C 2.413566 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741058 5.209335 6.884889 6.446815 7.200028 34 H 6.968985 6.610288 8.231655 7.929722 8.666335 35 H 6.237945 4.591993 7.165652 5.782388 6.978712 36 H 7.689030 6.282068 8.735393 7.520616 8.669847 37 H 6.525646 5.380224 7.588826 6.625052 7.640023 38 H 6.927716 5.477790 7.828267 6.573600 7.680972 39 H 8.745040 7.051317 9.651850 8.141089 9.390687 40 H 11.157759 10.306814 12.405428 11.642963 12.637150 41 H 11.167969 9.505742 12.116074 10.595917 11.863550 42 H 9.267091 8.844339 10.465027 10.091682 10.850358 43 H 2.895434 4.318184 4.228777 5.310943 5.282413 44 H 9.871562 8.744928 10.700535 9.666190 10.613159 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873384 2.146850 3.400425 47 H 2.146531 3.873747 1.084818 3.409527 2.159043 48 H 3.873247 2.147882 3.409555 1.084962 2.157599 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525653 3.316514 0.000000 34 H 10.042057 2.568176 1.776905 0.000000 35 H 8.212492 3.060543 4.277594 4.711521 0.000000 36 H 9.939490 2.498364 4.737839 4.517162 1.773380 37 H 8.931196 2.488305 4.909996 4.843103 1.770721 38 H 8.867186 4.030567 2.555719 3.492005 3.459659 39 H 10.549104 4.303485 4.500032 4.654179 3.452650 40 H 13.996528 4.535661 6.139005 4.710074 6.449232 41 H 13.014385 5.802453 6.568517 6.208113 5.489297 42 H 12.167154 4.674468 3.657795 2.545815 6.692556 43 H 6.610311 5.158102 4.583007 5.177583 5.960976 44 H 11.668118 6.869326 4.780867 5.186826 7.116733 45 H 4.580516 6.830771 5.825698 6.881522 6.736958 46 H 4.595249 5.571590 4.830422 6.194138 3.668963 47 H 2.673512 8.947458 7.715789 9.021608 8.206357 48 H 2.673173 8.046935 7.012827 8.528805 5.965375 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801907 0.000000 39 H 3.104050 4.639254 2.387842 0.000000 40 H 4.960546 6.192840 5.999590 4.952950 0.000000 41 H 4.473539 6.240569 4.724706 2.500611 4.299698 42 H 6.162545 6.978824 4.552290 5.275182 4.177128 43 H 6.856770 5.698229 6.559155 8.254744 9.361432 44 H 7.136285 8.290829 3.751837 4.565412 6.644437 45 H 8.031277 6.813741 7.362313 9.210995 11.165101 46 H 5.407508 4.681463 4.687163 6.078938 9.574622 47 H 9.740698 8.542524 8.813428 10.690444 13.293833 48 H 7.737332 6.977528 6.755385 8.162070 12.009010 41 42 43 44 45 41 H 0.000000 42 H 6.042026 0.000000 43 H 10.422133 7.509669 0.000000 44 H 5.473250 4.164447 9.284219 0.000000 45 H 11.576962 9.168718 2.217595 10.168288 0.000000 46 H 8.515177 8.369232 4.798170 8.110253 4.296964 47 H 13.152770 11.223694 4.673011 11.555613 2.455545 48 H 10.572277 10.600293 6.336225 9.806967 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4830886772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1199 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 12. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1461 487. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000643 -0.000004479 -0.000002166 2 9 -0.000000405 -0.000003181 -0.000002492 3 9 0.000000491 0.000002275 -0.000003289 4 8 0.000000302 0.000002000 0.000000634 5 7 -0.000000333 -0.000001601 0.000003062 6 7 -0.000000040 -0.000000272 -0.000001147 7 7 -0.000000084 0.000000212 0.000004541 8 7 -0.000000444 -0.000001633 0.000005123 9 7 0.000000516 0.000003380 0.000003443 10 6 0.000000096 0.000000111 -0.000000415 11 6 0.000000009 -0.000000487 -0.000002602 12 6 -0.000000321 -0.000001933 0.000001283 13 6 0.000000199 0.000000659 -0.000001199 14 6 0.000000366 0.000001613 -0.000004166 15 6 -0.000000171 -0.000001522 -0.000001924 16 6 -0.000000227 -0.000001016 -0.000002161 17 6 0.000000425 0.000002913 -0.000001071 18 6 -0.000000239 -0.000001734 -0.000000686 19 6 -0.000000009 -0.000000484 -0.000003000 20 6 0.000000449 0.000003444 -0.000001647 21 6 -0.000000440 -0.000002757 0.000003396 22 6 -0.000000578 -0.000004024 -0.000001054 23 6 0.000000374 0.000001755 -0.000002596 24 6 -0.000000116 -0.000000644 0.000000119 25 6 -0.000000091 0.000000110 0.000005691 26 6 -0.000000289 -0.000002004 0.000000796 27 6 0.000000381 0.000001802 0.000000505 28 6 -0.000000084 -0.000000950 0.000001338 29 6 0.000000526 0.000002816 0.000001611 30 6 0.000000289 0.000001472 0.000001754 31 6 -0.000000249 0.000002351 0.000003080 32 1 -0.000000187 -0.000001842 -0.000003587 33 1 -0.000000375 -0.000002131 0.000002093 34 1 -0.000000553 -0.000003601 0.000000400 35 1 0.000000526 0.000002964 -0.000003234 36 1 0.000000444 0.000002322 -0.000004711 37 1 0.000000314 0.000001166 -0.000005747 38 1 0.000000246 0.000002111 0.000002228 39 1 0.000000664 0.000004234 -0.000000255 40 1 -0.000000150 -0.000001826 -0.000003706 41 1 0.000000823 0.000005214 -0.000001453 42 1 -0.000000710 -0.000004282 0.000002485 43 1 -0.000000780 -0.000005453 -0.000000834 44 1 0.000000022 0.000001417 0.000006993 45 1 -0.000000605 -0.000003861 0.000000569 46 1 0.000000433 0.000002785 0.000000201 47 1 -0.000000382 -0.000002032 0.000002031 48 1 0.000000611 0.000004624 0.000001764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006993 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000046 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 61 DE= 4.37D-11 DEPred=-1.09D-12 R=-4.00D+01 Trust test=-4.00D+01 RLast= 8.43D-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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 ITU= 0 Eigenvalues --- 0.00107 0.00218 0.00288 0.00479 0.00534 Eigenvalues --- 0.00558 0.00988 0.01327 0.01470 0.01509 Eigenvalues --- 0.01529 0.01805 0.01899 0.02032 0.02043 Eigenvalues --- 0.02115 0.02122 0.02133 0.02156 0.02171 Eigenvalues --- 0.02175 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02268 0.02280 0.02362 Eigenvalues --- 0.02391 0.02467 0.02873 0.03887 0.04018 Eigenvalues --- 0.04652 0.04880 0.05060 0.05467 0.05636 Eigenvalues --- 0.05676 0.05911 0.06211 0.06314 0.07034 Eigenvalues --- 0.07811 0.08211 0.08322 0.09294 0.12375 Eigenvalues --- 0.14634 0.15735 0.15867 0.15989 0.16000 Eigenvalues --- 0.16004 0.16005 0.16008 0.16011 0.16032 Eigenvalues --- 0.16052 0.16088 0.16106 0.16331 0.17376 Eigenvalues --- 0.17612 0.19415 0.19575 0.21375 0.22003 Eigenvalues --- 0.22569 0.23043 0.23395 0.23434 0.23843 Eigenvalues --- 0.24184 0.24292 0.24737 0.24947 0.24997 Eigenvalues --- 0.25064 0.25239 0.25739 0.26043 0.27192 Eigenvalues --- 0.27617 0.28601 0.29445 0.30338 0.30816 Eigenvalues --- 0.32312 0.33254 0.33807 0.34352 0.34377 Eigenvalues --- 0.34515 0.34564 0.34616 0.34822 0.35342 Eigenvalues --- 0.35383 0.35469 0.35473 0.35559 0.35651 Eigenvalues --- 0.35699 0.35816 0.35972 0.36064 0.36661 Eigenvalues --- 0.36952 0.41563 0.42270 0.42346 0.42542 Eigenvalues --- 0.43187 0.44113 0.45179 0.45320 0.45758 Eigenvalues --- 0.46735 0.47110 0.47167 0.47373 0.47693 Eigenvalues --- 0.48036 0.48321 0.49762 0.50106 0.51042 Eigenvalues --- 0.52205 0.53433 0.54668 0.55453 0.58912 Eigenvalues --- 0.62374 0.63227 1.22552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.25004096D-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= 1.07361173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000304 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63916 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 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-0.00000 3.14012 D102 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D103 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D106 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.273212D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590222 2 9 0 -3.559237 -1.032240 1.725579 3 9 0 -6.951384 -0.992167 -1.509290 4 8 0 -0.808942 0.390012 -1.203141 5 7 0 -2.248181 1.997367 0.860096 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787794 -0.225276 8 7 0 -3.928464 3.412568 0.843228 9 7 0 8.788624 0.601329 -1.730259 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829669 1.081705 13 6 0 -2.986390 -0.387953 -0.484413 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439990 17 6 0 -3.441782 -0.172457 -1.786961 18 6 0 2.686995 -0.897976 1.032971 19 6 0 -5.272551 -1.026810 0.130729 20 6 0 -4.769495 -0.370992 -2.151259 21 6 0 -3.388890 2.375583 1.466481 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180325 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179605 26 6 0 5.137467 -0.439733 1.264466 27 6 0 4.124791 -0.398470 -0.927109 28 6 0 6.368047 -0.137390 0.709300 29 6 0 5.351213 -0.096016 -1.494300 30 6 0 6.486147 0.037157 -0.679484 31 6 0 7.750337 0.347185 -1.256327 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378955 1.148511 1.184843 34 1 0 -1.743001 0.371846 2.017646 35 1 0 -0.114834 -1.967036 -1.734305 36 1 0 -1.749477 -2.572388 -1.408165 37 1 0 -0.344341 -3.385410 -0.699416 38 1 0 -1.062431 1.327941 -1.271245 39 1 0 -2.720116 0.155201 -2.527648 40 1 0 -5.976212 -1.355164 0.885320 41 1 0 -5.111551 -0.201554 -3.165477 42 1 0 -3.769937 1.876581 2.347008 43 1 0 3.086805 -1.061547 3.211687 44 1 0 -3.185822 4.400342 -0.913676 45 1 0 5.065970 -0.571307 2.339736 46 1 0 3.243805 -0.501684 -1.551121 47 1 0 7.244010 -0.034482 1.340907 48 1 0 5.441029 0.039096 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898923 3.412689 6.055693 2.985288 0.000000 6 N 2.573683 5.379543 8.719003 3.124942 4.937534 7 N 5.808850 4.555150 6.340066 2.861251 1.360949 8 N 6.984105 4.546558 5.837300 4.801550 2.196913 9 N 9.350946 12.925984 15.822008 9.614354 11.422344 10 C 3.771018 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503229 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128359 6.376086 2.812893 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285949 9.968466 4.345192 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363040 4.114832 2.357673 4.142950 4.586328 21 C 5.760771 3.421902 5.734834 4.210167 1.346093 22 C 1.710956 6.007358 10.135955 5.034488 5.795259 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174542 6.764822 25 C 6.932885 5.048411 6.174839 4.066599 2.089484 26 C 4.689985 8.729052 12.415282 6.491328 7.787860 27 C 4.984894 8.153693 11.107343 5.003961 7.039099 28 C 6.064859 10.019210 13.529968 7.446124 8.878025 29 C 6.297766 9.520518 12.335202 6.186155 8.226557 30 C 6.765227 10.384493 13.502420 7.322367 9.083019 31 C 8.184375 11.777141 14.764770 8.559551 10.352425 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175951 3.893876 7.418738 2.542180 2.078466 34 H 3.153495 2.314190 6.436386 3.353546 2.058507 35 H 4.440150 4.970770 6.909371 2.513881 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126049 37 H 3.965921 4.664072 7.073650 3.837108 5.918696 38 H 5.100156 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946318 2.579163 2.610916 5.840204 5.013812 41 H 8.316083 5.198283 2.598656 4.765831 5.407344 42 H 5.630734 2.981913 5.763884 4.856020 2.131017 43 H 2.444739 6.810232 11.093136 6.064205 6.583997 44 H 7.886947 6.051285 6.604042 4.670770 3.130451 45 H 4.407689 8.659321 12.625724 6.927533 7.892036 46 H 4.925533 7.569653 10.207066 4.164250 6.497779 47 H 6.759200 10.856042 14.510341 8.455910 9.719120 48 H 7.127218 10.028925 12.480156 6.406682 8.643159 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135584 13.275927 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591471 1.545994 13 C 4.679384 3.327899 4.134500 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541310 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134705 4.248637 12.988958 2.566929 17 C 5.484113 3.634068 4.472936 12.254991 2.548076 18 C 1.377707 6.113935 7.898170 6.863908 4.426150 19 C 6.871680 5.021772 4.692793 14.276932 3.859007 20 C 6.819273 4.605891 4.897919 13.599458 3.841157 21 C 6.169119 2.211219 1.324735 12.714518 3.513283 22 C 2.318429 6.444455 7.930314 7.766711 4.747156 23 C 7.395596 5.195045 4.981769 14.530047 4.325591 24 C 2.451993 6.931053 8.879273 5.400050 5.563462 25 C 6.589833 1.328039 1.355423 12.326844 4.068480 26 C 3.742156 7.996949 9.859451 4.835611 6.806832 27 C 2.835486 6.962528 9.083668 4.836940 5.711503 28 C 4.878230 8.938109 10.892120 3.515160 7.933164 29 C 4.220057 8.021828 10.192478 3.515361 7.011799 30 C 5.078022 8.957041 11.053333 2.593033 8.031029 31 C 6.468524 10.128966 12.255574 1.169291 9.356527 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635442 2.160940 34 H 4.053850 3.308714 3.924474 11.180993 2.202421 35 H 2.748632 5.342102 7.080084 9.266504 2.814870 36 H 4.022579 5.496111 6.755476 11.010350 2.758400 37 H 3.185462 6.415696 7.838251 10.018372 3.494471 38 H 3.844708 2.038049 4.126840 9.888476 1.933413 39 H 5.241816 3.565570 4.840800 11.544954 2.714131 40 H 7.613263 5.831113 5.189057 15.121822 4.720514 41 H 7.551185 5.205934 5.525512 13.997119 4.713091 42 H 6.470544 3.238572 2.155399 13.265287 3.897933 43 H 3.361379 7.264344 8.651087 7.726496 5.755019 44 H 7.319445 2.102247 2.148005 12.589149 4.909543 45 H 4.100724 8.255820 9.950409 5.638980 7.042292 46 H 2.457602 6.352097 8.514442 5.656302 4.991695 47 H 5.844515 9.815846 11.702735 3.496020 8.886746 48 H 4.851997 8.294305 10.526053 3.496103 7.386427 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500957 17 C 3.558520 3.649701 1.396586 3.588754 4.893767 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738198 4.807438 2.440927 4.651967 6.153349 21 C 4.798407 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931254 5.629301 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681894 8.310133 6.608633 4.722099 27 C 5.223539 6.024161 7.124955 5.282935 4.129372 28 C 7.354531 7.856882 9.433622 7.668510 5.972019 29 C 6.587099 7.303742 8.403614 6.555106 5.513702 30 C 7.547082 8.138802 9.484078 7.653671 6.311991 31 C 8.918645 9.476171 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639415 6.491373 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866759 3.709312 6.205278 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457934 4.455187 4.811632 7.233168 7.034610 45 H 6.338191 6.753940 8.535218 6.950275 4.843799 46 H 4.576507 5.518801 6.321878 4.472741 3.728925 47 H 8.292500 8.711049 10.397972 8.663970 6.866718 48 H 7.056636 7.811203 8.691444 6.854516 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132819 6.915237 4.112019 4.747398 22 C 6.644242 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639544 1.387458 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561353 4.133158 7.410139 5.151623 4.764446 26 C 9.121610 9.109673 2.503675 10.488017 10.479494 27 C 8.189525 7.618625 2.481668 9.477546 8.978175 28 C 10.332904 10.122514 3.772718 11.688856 11.501401 29 C 9.516758 8.798196 3.758763 10.787561 10.145735 30 C 10.519778 9.991708 4.270894 11.834503 11.358794 31 C 11.868972 11.216734 5.694624 13.168424 12.572306 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953702 4.202042 4.712420 4.239625 5.204925 35 H 4.546918 3.780459 4.080559 5.564568 4.938327 36 H 3.360266 2.960920 5.333394 4.143556 3.810359 37 H 4.562564 4.593469 4.286897 5.526245 5.547662 38 H 3.975307 2.859802 4.931766 5.023495 4.171705 39 H 3.352227 1.084794 6.559272 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304543 4.625574 7.149603 3.949610 5.126900 43 H 7.556701 8.270393 2.221127 8.909116 9.537269 44 H 5.442336 4.662470 8.145649 5.907554 5.177380 45 H 9.206429 9.464172 2.733837 10.581693 10.814136 46 H 7.460307 6.697842 2.672942 8.696707 8.036805 47 H 11.246462 11.135024 4.648315 12.614022 12.515302 48 H 9.887341 8.919510 4.628505 11.099326 10.227213 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715850 8.826914 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661839 5.218807 8.234159 0.000000 26 C 8.981401 3.011713 11.080040 1.404342 9.261848 27 C 8.359428 3.777738 9.799747 1.403848 8.266763 28 C 10.103770 4.394477 12.196941 2.426249 10.189298 29 C 9.553242 4.954471 11.041514 2.426297 9.290099 30 C 10.372548 5.211439 12.188591 2.807018 10.209948 31 C 11.645190 6.610795 13.462794 4.230759 11.347719 32 H 4.770001 4.221318 4.859739 5.680580 5.927198 33 H 3.262626 3.774058 6.107616 4.757476 3.892978 34 H 2.650980 4.422580 5.192515 6.020994 4.134866 35 H 6.310532 4.895822 5.697985 4.861720 6.502512 36 H 5.952620 5.809977 4.304384 6.361606 6.444822 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742340 5.586283 5.068580 5.674461 3.229595 39 H 4.618487 7.203052 3.374069 7.385816 4.196535 40 H 4.577167 8.523345 2.162685 10.010632 5.859953 41 H 5.573529 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861781 4.813634 8.359141 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844126 1.080972 45 H 8.996188 2.704569 11.294480 2.164001 9.484766 46 H 7.834362 4.049565 8.919991 2.147520 7.655909 47 H 10.903336 5.051731 13.173585 3.409847 11.039519 48 H 9.984794 5.899787 11.222014 3.410148 9.529534 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383455 2.788941 0.000000 29 C 2.788300 1.384665 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714932 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741060 5.209340 6.884891 6.446820 7.200032 34 H 6.968987 6.610292 8.231659 7.929725 8.666338 35 H 6.237944 4.591992 7.165652 5.782387 6.978711 36 H 7.689030 6.282067 8.735392 7.520615 8.669845 37 H 6.525646 5.380222 7.588825 6.625050 7.640022 38 H 6.927715 5.477791 7.828267 6.573602 7.680973 39 H 8.745038 7.051314 9.651847 8.141086 9.390684 40 H 11.157761 10.306814 12.405430 11.642964 12.637150 41 H 11.167966 9.505739 12.116071 10.595914 11.863547 42 H 9.267095 8.844344 10.465031 10.091688 10.850364 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871563 8.744932 10.700536 9.666195 10.613163 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873383 2.146850 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159043 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525657 3.316513 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939488 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555720 3.492005 3.459659 39 H 10.549099 4.303485 4.500032 4.654180 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014381 5.802453 6.568517 6.208114 5.489294 42 H 12.167159 4.674465 3.657795 2.545815 6.692554 43 H 6.610311 5.158102 4.583007 5.177584 5.960976 44 H 11.668121 6.869326 4.780866 5.186826 7.116734 45 H 4.580516 6.830771 5.825699 6.881524 6.736958 46 H 4.595248 5.571589 4.830428 6.194142 3.668961 47 H 2.673511 8.947458 7.715791 9.021610 8.206357 48 H 2.673172 8.046935 7.012833 8.528809 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639253 2.387842 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500611 4.299698 42 H 6.162540 6.978821 4.552290 5.275181 4.177123 43 H 6.856770 5.698230 6.559153 8.254743 9.361435 44 H 7.136285 8.290829 3.751838 4.565414 6.644434 45 H 8.031277 6.813742 7.362311 9.210992 11.165103 46 H 5.407506 4.681460 4.687166 6.078936 9.574622 47 H 9.740697 8.542524 8.813427 10.690440 13.293834 48 H 7.737330 6.977525 6.755388 8.162067 12.009009 41 42 43 44 45 41 H 0.000000 42 H 6.042024 0.000000 43 H 10.422132 7.509672 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576960 9.168721 2.217595 10.168287 0.000000 46 H 8.515174 8.369237 4.798170 8.110259 4.296964 47 H 13.152767 11.223699 4.673011 11.555614 2.455545 48 H 10.572273 10.600299 6.336224 9.806973 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831726423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2298 1776. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3068. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 1628 1464. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000609 -0.000004490 -0.000002131 2 9 -0.000000396 -0.000003184 -0.000002505 3 9 0.000000465 0.000002272 -0.000003296 4 8 0.000000272 0.000002028 0.000000674 5 7 -0.000000325 -0.000001638 0.000003070 6 7 -0.000000001 -0.000000346 -0.000001145 7 7 -0.000000080 0.000000255 0.000004556 8 7 -0.000000392 -0.000001670 0.000005097 9 7 0.000000384 0.000003346 0.000003527 10 6 0.000000059 0.000000092 -0.000000429 11 6 0.000000001 -0.000000511 -0.000002622 12 6 -0.000000368 -0.000001944 0.000001270 13 6 0.000000161 0.000000670 -0.000001179 14 6 0.000000352 0.000001603 -0.000004168 15 6 -0.000000173 -0.000001477 -0.000001947 16 6 -0.000000167 -0.000001003 -0.000002207 17 6 0.000000426 0.000002918 -0.000001053 18 6 -0.000000220 -0.000001671 -0.000000647 19 6 0.000000020 -0.000000483 -0.000002981 20 6 0.000000519 0.000003461 -0.000001651 21 6 -0.000000442 -0.000002770 0.000003473 22 6 -0.000000560 -0.000004035 -0.000001092 23 6 0.000000308 0.000001740 -0.000002605 24 6 -0.000000146 -0.000000653 0.000000179 25 6 -0.000000120 0.000000171 0.000005608 26 6 -0.000000421 -0.000002023 0.000000816 27 6 0.000000229 0.000001743 0.000000620 28 6 -0.000000174 -0.000000994 0.000001780 29 6 0.000000190 0.000002757 0.000001352 30 6 0.000000091 0.000001419 0.000001930 31 6 0.000000597 0.000002558 0.000002652 32 1 -0.000000188 -0.000001840 -0.000003597 33 1 -0.000000377 -0.000002101 0.000002086 34 1 -0.000000539 -0.000003619 0.000000392 35 1 0.000000527 0.000002965 -0.000003234 36 1 0.000000465 0.000002322 -0.000004702 37 1 0.000000322 0.000001158 -0.000005748 38 1 0.000000263 0.000002116 0.000002231 39 1 0.000000649 0.000004218 -0.000000230 40 1 -0.000000168 -0.000001834 -0.000003687 41 1 0.000000822 0.000005216 -0.000001465 42 1 -0.000000701 -0.000004261 0.000002484 43 1 -0.000000791 -0.000005461 -0.000000844 44 1 0.000000022 0.000001410 0.000006995 45 1 -0.000000576 -0.000003860 0.000000516 46 1 0.000000429 0.000002798 0.000000183 47 1 -0.000000308 -0.000002029 0.000002033 48 1 0.000000671 0.000004661 0.000001642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006995 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000030 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 62 Trust test= 0.00D+00 RLast= 7.60D-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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 ITU= 0 0 Eigenvalues --- 0.00107 0.00219 0.00287 0.00479 0.00534 Eigenvalues --- 0.00557 0.00988 0.01327 0.01471 0.01508 Eigenvalues --- 0.01529 0.01805 0.01899 0.02032 0.02043 Eigenvalues --- 0.02116 0.02123 0.02132 0.02156 0.02171 Eigenvalues --- 0.02175 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02268 0.02280 0.02358 Eigenvalues --- 0.02392 0.02467 0.02874 0.03889 0.04019 Eigenvalues --- 0.04655 0.04880 0.05060 0.05467 0.05636 Eigenvalues --- 0.05675 0.05912 0.06215 0.06317 0.07034 Eigenvalues --- 0.07817 0.08209 0.08322 0.09297 0.12382 Eigenvalues --- 0.14639 0.15731 0.15868 0.15988 0.16000 Eigenvalues --- 0.16004 0.16005 0.16008 0.16011 0.16032 Eigenvalues --- 0.16053 0.16087 0.16105 0.16332 0.17376 Eigenvalues --- 0.17615 0.19415 0.19564 0.21347 0.22003 Eigenvalues --- 0.22569 0.23036 0.23397 0.23438 0.23841 Eigenvalues --- 0.24187 0.24296 0.24732 0.24953 0.24997 Eigenvalues --- 0.25065 0.25246 0.25741 0.26046 0.27191 Eigenvalues --- 0.27610 0.28615 0.29460 0.30351 0.30824 Eigenvalues --- 0.32308 0.33254 0.33809 0.34352 0.34389 Eigenvalues --- 0.34514 0.34562 0.34622 0.34823 0.35337 Eigenvalues --- 0.35382 0.35471 0.35483 0.35559 0.35653 Eigenvalues --- 0.35688 0.35811 0.35972 0.36063 0.36657 Eigenvalues --- 0.36929 0.41558 0.42263 0.42434 0.42556 Eigenvalues --- 0.43234 0.44082 0.45232 0.45287 0.45779 Eigenvalues --- 0.46741 0.47066 0.47176 0.47378 0.47700 Eigenvalues --- 0.48042 0.48307 0.49796 0.50140 0.51039 Eigenvalues --- 0.52213 0.53444 0.54674 0.55474 0.58920 Eigenvalues --- 0.62395 0.63228 1.22589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.48789535D-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= 1.07476449D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000356 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63916 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 -0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11251 0.00000 0.00000 0.00000 0.00000 2.11252 A29 2.02955 -0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A40 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A41 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 0.00000 0.00000 0.00000 0.00000 2.00094 A46 2.08128 -0.00000 0.00000 -0.00000 -0.00000 2.08128 A47 2.20096 -0.00000 0.00000 0.00000 0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 -0.00000 -0.00000 2.11310 A50 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A54 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A55 2.13616 0.00000 0.00000 0.00000 0.00000 2.13616 A56 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A57 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A58 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A59 2.25044 -0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 -0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 A62 2.13043 0.00000 0.00000 -0.00000 -0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 -0.00000 0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 0.00000 0.00000 0.00000 0.00000 2.15176 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A71 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A74 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A77 2.08973 0.00000 0.00000 -0.00000 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D121 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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=-4.184899D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463333 2.590222 2 9 0 -3.559236 -1.032241 1.725580 3 9 0 -6.951386 -0.992168 -1.509285 4 8 0 -0.808943 0.390010 -1.203143 5 7 0 -2.248180 1.997367 0.860093 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025976 2.787794 -0.225280 8 7 0 -3.928461 3.412570 0.843224 9 7 0 8.788624 0.601333 -1.730257 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504852 0.246832 12 6 0 -1.420193 0.829670 1.081703 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975011 15 6 0 0.514968 -1.314130 0.856837 16 6 0 -3.938973 -0.816878 0.439991 17 6 0 -3.441784 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130732 20 6 0 -4.769498 -0.370993 -2.151256 21 6 0 -3.388887 2.375586 1.466478 22 6 0 2.413389 -1.098335 2.367220 23 6 0 -5.663614 -0.796056 -1.180322 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062771 3.616442 -0.179610 26 6 0 5.137467 -0.439738 1.264466 27 6 0 4.124790 -0.398464 -0.927107 28 6 0 6.368048 -0.137394 0.709301 29 6 0 5.351212 -0.096010 -1.494298 30 6 0 6.486147 0.037159 -0.679482 31 6 0 7.750336 0.347189 -1.256325 32 1 0 -1.484368 -1.973052 1.002713 33 1 0 -0.378954 1.148511 1.184840 34 1 0 -1.743000 0.371847 2.017645 35 1 0 -0.114834 -1.967038 -1.734305 36 1 0 -1.749477 -2.572389 -1.408166 37 1 0 -0.344341 -3.385411 -0.699416 38 1 0 -1.062431 1.327940 -1.271247 39 1 0 -2.720119 0.155200 -2.527648 40 1 0 -5.976211 -1.355164 0.885323 41 1 0 -5.111554 -0.201555 -3.165474 42 1 0 -3.769934 1.876585 2.347006 43 1 0 3.086804 -1.061550 3.211687 44 1 0 -3.185819 4.400341 -0.913682 45 1 0 5.065971 -0.571317 2.339736 46 1 0 3.243803 -0.501674 -1.551119 47 1 0 7.244011 -0.034489 1.340908 48 1 0 5.441027 0.039107 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422813 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055693 2.985288 0.000000 6 N 2.573683 5.379541 8.719003 3.124943 4.937532 7 N 5.808852 4.555152 6.340066 2.861250 1.360949 8 N 6.984106 4.546562 5.837302 4.801549 2.196913 9 N 9.350947 12.925982 15.822010 9.614354 11.422341 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128359 6.376088 2.812892 5.003904 15 C 1.756516 4.175322 7.838918 2.983346 4.312889 16 C 5.204932 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285947 9.968467 4.345193 5.724409 19 C 6.526275 2.340731 2.347198 4.869333 4.338715 20 C 7.363040 4.114832 2.357673 4.142950 4.586328 21 C 5.760772 3.421905 5.734835 4.210166 1.346093 22 C 1.710956 6.007356 10.135955 5.034490 5.795259 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673166 11.129760 5.174543 6.764820 25 C 6.932886 5.048414 6.174840 4.066598 2.089484 26 C 4.689985 8.729051 12.415282 6.491331 7.787861 27 C 4.984894 8.153691 11.107343 5.003959 7.039093 28 C 6.064859 10.019208 13.529969 7.446126 8.878024 29 C 6.297766 9.520516 12.335203 6.186154 8.226551 30 C 6.765228 10.384491 13.502421 7.322367 9.083015 31 C 8.184376 11.777139 14.764772 8.559552 10.352422 32 H 2.793324 2.390134 6.095945 3.302432 4.045736 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909374 2.513880 5.196015 36 H 4.847509 3.932893 5.437571 3.114875 5.126049 37 H 3.965921 4.664071 7.073651 3.837108 5.918696 38 H 5.100158 4.559107 6.333984 0.973964 2.529178 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946316 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765832 5.407343 42 H 5.630735 2.981917 5.763884 4.856020 2.131017 43 H 2.444739 6.810229 11.093135 6.064207 6.583998 44 H 7.886949 6.051288 6.604043 4.670769 3.130452 45 H 4.407689 8.659320 12.625725 6.927536 7.892039 46 H 4.925533 7.569650 10.207067 4.164246 6.497771 47 H 6.759200 10.856041 14.510343 8.455913 9.719121 48 H 7.127218 10.028923 12.480157 6.406679 8.643152 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619681 11.135580 13.275922 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652324 2.430931 3.608276 10.591469 1.545994 13 C 4.679385 3.327900 4.134500 11.881995 1.529523 14 C 2.976088 5.405381 6.876975 10.040333 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547014 4.134707 4.248639 12.988958 2.566929 17 C 5.484115 3.634068 4.472935 12.254993 2.548076 18 C 1.377707 6.113935 7.898169 6.863909 4.426150 19 C 6.871680 5.021773 4.692795 14.276932 3.859007 20 C 6.819275 4.605891 4.897919 13.599461 3.841157 21 C 6.169117 2.211219 1.324735 12.714514 3.513283 22 C 2.318429 6.444456 7.930315 7.766711 4.747157 23 C 7.395596 5.195046 4.981770 14.530049 4.325591 24 C 2.451993 6.931051 8.879271 5.400051 5.563462 25 C 6.589832 1.328039 1.355423 12.326839 4.068480 26 C 3.742156 7.996950 9.859451 4.835612 6.806833 27 C 2.835486 6.962522 9.083661 4.836941 5.711502 28 C 4.878230 8.938109 10.892119 3.515160 7.933164 29 C 4.220057 8.021822 10.192471 3.515362 7.011797 30 C 5.078022 8.957037 11.053329 2.593033 8.031029 31 C 6.468525 10.128962 12.255569 1.169291 9.356527 32 H 3.324232 4.946408 5.916414 10.937593 2.137855 33 H 3.100754 2.718155 4.223939 9.635439 2.160940 34 H 4.053849 3.308714 3.924474 11.180991 2.202421 35 H 2.748632 5.342101 7.080084 9.266505 2.814870 36 H 4.022579 5.496110 6.755477 11.010351 2.758400 37 H 3.185462 6.415696 7.838252 10.018374 3.494471 38 H 3.844708 2.038048 4.126839 9.888475 1.933413 39 H 5.241818 3.565569 4.840798 11.544957 2.714131 40 H 7.613263 5.831115 5.189060 15.121822 4.720515 41 H 7.551186 5.205933 5.525511 13.997122 4.713092 42 H 6.470543 3.238572 2.155399 13.265283 3.897933 43 H 3.361379 7.264345 8.651087 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589145 4.909543 45 H 4.100724 8.255825 9.950412 5.638981 7.042294 46 H 2.457602 6.352088 8.514432 5.656302 4.991692 47 H 5.844515 9.815848 11.702736 3.496020 8.886748 48 H 4.851997 8.294296 10.526044 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588756 4.893768 18 C 3.667446 4.456022 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849725 5.839963 20 C 4.738199 4.807437 2.440928 4.651969 6.153350 21 C 4.798408 2.532521 3.406630 5.984236 5.406084 22 C 3.907445 4.479521 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168727 6.526354 24 C 4.931254 5.629300 7.047412 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681894 8.310134 6.608632 4.722099 27 C 5.223539 6.024157 7.124955 5.282937 4.129372 28 C 7.354531 7.856882 9.433623 7.668510 5.972019 29 C 6.587099 7.303738 8.403613 6.555108 5.513702 30 C 7.547082 8.138800 9.484079 7.653672 6.311991 31 C 8.918646 9.476169 10.789513 8.949959 7.718548 32 H 1.096073 2.804569 2.641997 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507361 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895141 2.130899 3.585316 4.907083 40 H 5.174514 5.056616 3.427929 5.639416 6.491371 41 H 5.617772 5.720846 3.426245 5.351356 7.005324 42 H 4.940578 2.866759 3.709313 6.205280 5.546318 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753942 8.535219 6.950274 4.843799 46 H 4.576507 5.518794 6.321876 4.472744 3.728925 47 H 8.292500 8.711050 10.397974 8.663970 6.866719 48 H 7.056636 7.811198 8.691443 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652943 6.785302 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398248 4.132818 6.915236 4.112021 4.747398 22 C 6.644241 7.238613 1.376670 8.005041 8.517014 23 C 2.366482 2.386088 8.639545 1.387458 1.386664 24 C 7.937634 7.779130 1.463986 9.284299 9.147340 25 C 4.561355 4.133157 7.410138 5.151625 4.764446 26 C 9.121609 9.109676 2.503675 10.488017 10.479496 27 C 8.189524 7.618626 2.481668 9.477545 8.978176 28 C 10.332904 10.122517 3.772718 11.688856 11.501403 29 C 9.516757 8.798197 3.758763 10.787560 10.145737 30 C 10.519778 9.991710 4.270894 11.834503 11.358796 31 C 11.868972 11.216736 5.694624 13.168425 12.572308 32 H 2.771007 3.854334 4.307780 4.000757 4.827649 33 H 4.134161 4.467380 3.689339 5.458064 5.719730 34 H 2.953701 4.202042 4.712419 4.239625 5.204924 35 H 4.546919 3.780461 4.080559 5.564570 4.938330 36 H 3.360268 2.960922 5.333394 4.143558 3.810361 37 H 4.562564 4.593470 4.286898 5.526246 5.547663 38 H 3.975308 2.859803 4.931767 5.023496 4.171706 39 H 3.352227 1.084794 6.559274 3.870277 2.149070 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304545 4.625574 7.149602 3.949613 5.126900 43 H 7.556699 8.270394 2.221127 8.909115 9.537270 44 H 5.442338 4.662470 8.145648 5.907557 5.177379 45 H 9.206429 9.464175 2.733837 10.581693 10.814138 46 H 7.460305 6.697842 2.672942 8.696706 8.036805 47 H 11.246462 11.135026 4.648315 12.614023 12.515304 48 H 9.887339 8.919510 4.628505 11.099326 10.227213 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715851 8.826914 0.000000 24 C 8.015675 2.532543 9.799259 0.000000 25 C 2.087027 7.661840 5.218808 8.234157 0.000000 26 C 8.981401 3.011713 11.080041 1.404342 9.261849 27 C 8.359422 3.777738 9.799747 1.403848 8.266756 28 C 10.103769 4.394477 12.196942 2.426249 10.189298 29 C 9.553236 4.954471 11.041514 2.426297 9.290092 30 C 10.372544 5.211439 12.188593 2.807018 10.209945 31 C 11.645186 6.610796 13.462795 4.230760 11.347714 32 H 4.770002 4.221318 4.859738 5.680580 5.927199 33 H 3.262626 3.774059 6.107616 4.757474 3.892978 34 H 2.650980 4.422580 5.192514 6.020992 4.134867 35 H 6.310532 4.895821 5.697987 4.861720 6.502511 36 H 5.952621 5.809977 4.304386 6.361607 6.444821 37 H 6.866545 4.715936 5.935545 5.297397 7.529011 38 H 3.742339 5.586285 5.068581 5.674461 3.229594 39 H 4.618485 7.203054 3.374069 7.385818 4.196533 40 H 4.577170 8.523343 2.162685 10.010631 5.859956 41 H 5.573528 9.382947 2.144536 9.808627 5.262128 42 H 1.081447 6.861781 4.813635 8.359138 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438115 44 H 3.131458 8.505933 5.763082 8.844124 1.080972 45 H 8.996190 2.704568 11.294482 2.164001 9.484771 46 H 7.834354 4.049564 8.919991 2.147520 7.655900 47 H 10.903337 5.051731 13.173586 3.409847 11.039521 48 H 9.984786 5.899787 11.222014 3.410148 9.529524 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384665 2.427245 0.000000 30 C 2.413566 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741061 5.209334 6.884891 6.446815 7.200029 34 H 6.968987 6.610288 8.231658 7.929721 8.666336 35 H 6.237944 4.591993 7.165651 5.782388 6.978711 36 H 7.689029 6.282068 8.735392 7.520616 8.669846 37 H 6.525645 5.380225 7.588825 6.625053 7.640023 38 H 6.927717 5.477788 7.828268 6.573598 7.680972 39 H 8.745041 7.051315 9.651851 8.141087 9.390686 40 H 11.157760 10.306813 12.405429 11.642963 12.637150 41 H 11.167969 9.505740 12.116074 10.595916 11.863550 42 H 9.267094 8.844339 10.465030 10.091682 10.850360 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871565 8.744925 10.700537 9.666188 10.613159 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873384 2.146850 3.400424 47 H 2.146531 3.873747 1.084818 3.409527 2.159044 48 H 3.873247 2.147882 3.409555 1.084962 2.157599 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525654 3.316514 0.000000 34 H 10.042058 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277594 4.711522 0.000000 36 H 9.939489 2.498364 4.737838 4.517161 1.773380 37 H 8.931196 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555719 3.492005 3.459659 39 H 10.549102 4.303485 4.500032 4.654179 3.452651 40 H 13.996527 4.535661 6.139005 4.710074 6.449231 41 H 13.014384 5.802453 6.568517 6.208113 5.489297 42 H 12.167155 4.674467 3.657795 2.545815 6.692555 43 H 6.610311 5.158102 4.583008 5.177584 5.960976 44 H 11.668117 6.869326 4.780867 5.186826 7.116733 45 H 4.580516 6.830771 5.825702 6.881525 6.736957 46 H 4.595249 5.571590 4.830420 6.194137 3.668963 47 H 2.673512 8.947458 7.715792 9.021611 8.206356 48 H 2.673172 8.046935 7.012826 8.528804 5.965375 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104051 4.639254 2.387842 0.000000 40 H 4.960545 6.192839 5.999590 4.952950 0.000000 41 H 4.473539 6.240569 4.724706 2.500611 4.299698 42 H 6.162543 6.978823 4.552290 5.275181 4.177126 43 H 6.856770 5.698229 6.559155 8.254744 9.361433 44 H 7.136285 8.290829 3.751837 4.565412 6.644437 45 H 8.031276 6.813739 7.362315 9.210996 11.165103 46 H 5.407508 4.681465 4.687160 6.078936 9.574621 47 H 9.740697 8.542522 8.813430 10.690444 13.293834 48 H 7.737332 6.977529 6.755382 8.162067 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042024 0.000000 43 H 10.422133 7.509671 0.000000 44 H 5.473250 4.164447 9.284219 0.000000 45 H 11.576963 9.168723 2.217595 10.168292 0.000000 46 H 8.515175 8.369230 4.798170 8.110248 4.296964 47 H 13.152771 11.223699 4.673011 11.555616 2.455545 48 H 10.572274 10.600292 6.336224 9.806962 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831104212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1301 815. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000614 -0.000004478 -0.000002158 2 9 -0.000000406 -0.000003176 -0.000002509 3 9 0.000000459 0.000002271 -0.000003301 4 8 0.000000289 0.000001984 0.000000658 5 7 -0.000000328 -0.000001578 0.000003060 6 7 -0.000000032 -0.000000272 -0.000001172 7 7 -0.000000074 0.000000211 0.000004526 8 7 -0.000000424 -0.000001638 0.000005111 9 7 0.000000448 0.000003363 0.000003481 10 6 0.000000063 0.000000098 -0.000000443 11 6 0.000000011 -0.000000498 -0.000002609 12 6 -0.000000324 -0.000001948 0.000001275 13 6 0.000000171 0.000000656 -0.000001208 14 6 0.000000356 0.000001622 -0.000004169 15 6 -0.000000193 -0.000001522 -0.000001917 16 6 -0.000000159 -0.000000996 -0.000002186 17 6 0.000000441 0.000002910 -0.000001034 18 6 -0.000000212 -0.000001730 -0.000000649 19 6 0.000000015 -0.000000486 -0.000002975 20 6 0.000000517 0.000003463 -0.000001657 21 6 -0.000000458 -0.000002759 0.000003411 22 6 -0.000000592 -0.000004023 -0.000001065 23 6 0.000000321 0.000001745 -0.000002606 24 6 -0.000000123 -0.000000649 0.000000150 25 6 -0.000000114 0.000000120 0.000005702 26 6 -0.000000318 -0.000002000 0.000000777 27 6 0.000000321 0.000001771 0.000000577 28 6 -0.000000133 -0.000000962 0.000001514 29 6 0.000000418 0.000002794 0.000001493 30 6 0.000000193 0.000001444 0.000001846 31 6 0.000000092 0.000002433 0.000002925 32 1 -0.000000184 -0.000001838 -0.000003595 33 1 -0.000000365 -0.000002117 0.000002098 34 1 -0.000000553 -0.000003607 0.000000398 35 1 0.000000523 0.000002961 -0.000003233 36 1 0.000000456 0.000002324 -0.000004705 37 1 0.000000318 0.000001161 -0.000005745 38 1 0.000000246 0.000002123 0.000002227 39 1 0.000000651 0.000004224 -0.000000233 40 1 -0.000000168 -0.000001834 -0.000003688 41 1 0.000000826 0.000005217 -0.000001460 42 1 -0.000000709 -0.000004271 0.000002480 43 1 -0.000000791 -0.000005456 -0.000000837 44 1 0.000000027 0.000001402 0.000007004 45 1 -0.000000580 -0.000003858 0.000000536 46 1 0.000000417 0.000002791 0.000000178 47 1 -0.000000369 -0.000002036 0.000002014 48 1 0.000000646 0.000004644 0.000001710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007004 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000020 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 63 Trust test= 0.00D+00 RLast= 9.75D-06 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= 0 0 0 Eigenvalues --- 0.00107 0.00218 0.00288 0.00479 0.00535 Eigenvalues --- 0.00558 0.00988 0.01327 0.01471 0.01508 Eigenvalues --- 0.01528 0.01805 0.01899 0.02032 0.02043 Eigenvalues --- 0.02116 0.02123 0.02132 0.02156 0.02171 Eigenvalues --- 0.02175 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02268 0.02280 0.02362 Eigenvalues --- 0.02391 0.02468 0.02874 0.03890 0.04026 Eigenvalues --- 0.04658 0.04880 0.05061 0.05468 0.05636 Eigenvalues --- 0.05675 0.05913 0.06221 0.06320 0.07035 Eigenvalues --- 0.07816 0.08210 0.08321 0.09297 0.12380 Eigenvalues --- 0.14632 0.15731 0.15869 0.15988 0.16000 Eigenvalues --- 0.16004 0.16005 0.16008 0.16011 0.16034 Eigenvalues --- 0.16052 0.16084 0.16107 0.16334 0.17376 Eigenvalues --- 0.17617 0.19416 0.19572 0.21365 0.22003 Eigenvalues --- 0.22569 0.23040 0.23400 0.23441 0.23845 Eigenvalues --- 0.24184 0.24298 0.24732 0.24953 0.24996 Eigenvalues --- 0.25066 0.25253 0.25739 0.26047 0.27191 Eigenvalues --- 0.27600 0.28618 0.29455 0.30347 0.30832 Eigenvalues --- 0.32303 0.33256 0.33811 0.34356 0.34391 Eigenvalues --- 0.34512 0.34562 0.34626 0.34823 0.35339 Eigenvalues --- 0.35381 0.35474 0.35481 0.35560 0.35654 Eigenvalues --- 0.35682 0.35809 0.35973 0.36062 0.36656 Eigenvalues --- 0.36923 0.41560 0.42267 0.42426 0.42541 Eigenvalues --- 0.43214 0.44075 0.45239 0.45303 0.45787 Eigenvalues --- 0.46749 0.47085 0.47177 0.47381 0.47706 Eigenvalues --- 0.48043 0.48317 0.49834 0.50140 0.51028 Eigenvalues --- 0.52214 0.53441 0.54690 0.55481 0.58914 Eigenvalues --- 0.62393 0.63218 1.22595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.75372028D-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= 1.07367493D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000248 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63916 R26 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 -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=-2.308802D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559238 -1.032240 1.725579 3 9 0 -6.951384 -0.992168 -1.509290 4 8 0 -0.808942 0.390011 -1.203141 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787794 -0.225277 8 7 0 -3.928464 3.412568 0.843226 9 7 0 8.788624 0.601330 -1.730260 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439990 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686995 -0.897976 1.032972 19 6 0 -5.272551 -1.026810 0.130729 20 6 0 -4.769495 -0.370993 -2.151259 21 6 0 -3.388890 2.375584 1.466480 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180325 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179607 26 6 0 5.137467 -0.439736 1.264465 27 6 0 4.124790 -0.398467 -0.927108 28 6 0 6.368048 -0.137393 0.709299 29 6 0 5.351212 -0.096013 -1.494300 30 6 0 6.486147 0.037158 -0.679484 31 6 0 7.750336 0.347186 -1.256327 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378955 1.148512 1.184843 34 1 0 -1.743002 0.371846 2.017646 35 1 0 -0.114834 -1.967037 -1.734304 36 1 0 -1.749477 -2.572388 -1.408165 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327941 -1.271245 39 1 0 -2.720116 0.155201 -2.527648 40 1 0 -5.976212 -1.355164 0.885320 41 1 0 -5.111550 -0.201555 -3.165477 42 1 0 -3.769937 1.876581 2.347007 43 1 0 3.086805 -1.061547 3.211687 44 1 0 -3.185822 4.400341 -0.913678 45 1 0 5.065971 -0.571313 2.339736 46 1 0 3.243804 -0.501679 -1.551120 47 1 0 7.244011 -0.034486 1.340907 48 1 0 5.441028 0.039101 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412689 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937534 7 N 5.808850 4.555150 6.340066 2.861251 1.360949 8 N 6.984105 4.546559 5.837300 4.801550 2.196913 9 N 9.350947 12.925984 15.822007 9.614353 11.422344 10 C 3.771018 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376086 2.812892 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285949 9.968466 4.345192 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357673 4.142950 4.586328 21 C 5.760772 3.421902 5.734834 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034488 5.795259 23 C 7.475527 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174542 6.764822 25 C 6.932885 5.048411 6.174839 4.066599 2.089484 26 C 4.689985 8.729053 12.415282 6.491329 7.787862 27 C 4.984894 8.153693 11.107342 5.003959 7.039097 28 C 6.064859 10.019210 13.529968 7.446125 8.878026 29 C 6.297766 9.520518 12.335201 6.186154 8.226555 30 C 6.765228 10.384493 13.502419 7.322367 9.083018 31 C 8.184376 11.777141 14.764770 8.559551 10.352425 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175951 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909371 2.513881 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126048 37 H 3.965921 4.664072 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946318 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407344 42 H 5.630734 2.981913 5.763883 4.856020 2.131017 43 H 2.444739 6.810232 11.093136 6.064205 6.583997 44 H 7.886947 6.051286 6.604042 4.670770 3.130451 45 H 4.407689 8.659322 12.625725 6.927534 7.892039 46 H 4.925533 7.569652 10.207066 4.164247 6.497776 47 H 6.759200 10.856043 14.510342 8.455912 9.719122 48 H 7.127218 10.028924 12.480155 6.406680 8.643156 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135583 13.275926 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591471 1.545994 13 C 4.679384 3.327899 4.134500 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541310 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484113 3.634068 4.472936 12.254991 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426150 19 C 6.871680 5.021772 4.692793 14.276932 3.859007 20 C 6.819273 4.605891 4.897919 13.599458 3.841157 21 C 6.169119 2.211219 1.324735 12.714518 3.513283 22 C 2.318429 6.444455 7.930315 7.766711 4.747157 23 C 7.395596 5.195045 4.981769 14.530047 4.325591 24 C 2.451993 6.931053 8.879273 5.400050 5.563462 25 C 6.589833 1.328039 1.355423 12.326843 4.068480 26 C 3.742156 7.996951 9.859452 4.835612 6.806832 27 C 2.835486 6.962526 9.083665 4.836941 5.711502 28 C 4.878230 8.938110 10.892122 3.515160 7.933164 29 C 4.220057 8.021826 10.192476 3.515361 7.011798 30 C 5.078022 8.957040 11.053333 2.593033 8.031029 31 C 6.468525 10.128965 12.255573 1.169291 9.356527 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635442 2.160940 34 H 4.053850 3.308714 3.924474 11.180993 2.202421 35 H 2.748632 5.342102 7.080083 9.266504 2.814870 36 H 4.022579 5.496111 6.755475 11.010350 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844708 2.038049 4.126840 9.888475 1.933413 39 H 5.241816 3.565570 4.840800 11.544954 2.714131 40 H 7.613263 5.831113 5.189057 15.121822 4.720515 41 H 7.551185 5.205934 5.525511 13.997118 4.713092 42 H 6.470544 3.238572 2.155399 13.265286 3.897932 43 H 3.361379 7.264344 8.651087 7.726496 5.755020 44 H 7.319445 2.102247 2.148005 12.589148 4.909543 45 H 4.100724 8.255823 9.950412 5.638980 7.042293 46 H 2.457602 6.352093 8.514438 5.656302 4.991694 47 H 5.844515 9.815848 11.702738 3.496020 8.886747 48 H 4.851997 8.294301 10.526050 3.496104 7.386426 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588754 4.893767 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839963 20 C 4.738198 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479521 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681895 8.310133 6.608632 4.722099 27 C 5.223539 6.024160 7.124955 5.282936 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972019 29 C 6.587099 7.303741 8.403613 6.555107 5.513702 30 C 7.547082 8.138802 9.484078 7.653672 6.311991 31 C 8.918645 9.476171 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639415 6.491373 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866759 3.709312 6.205278 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233168 7.034610 45 H 6.338191 6.753942 8.535219 6.950275 4.843799 46 H 4.576507 5.518798 6.321876 4.472742 3.728925 47 H 8.292500 8.711051 10.397973 8.663970 6.866719 48 H 7.056636 7.811201 8.691443 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132818 6.915237 4.112018 4.747398 22 C 6.644242 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561353 4.133158 7.410139 5.151623 4.764446 26 C 9.121610 9.109674 2.503675 10.488017 10.479495 27 C 8.189524 7.618625 2.481668 9.477545 8.978174 28 C 10.332904 10.122515 3.772718 11.688856 11.501401 29 C 9.516757 8.798195 3.758763 10.787560 10.145735 30 C 10.519778 9.991708 4.270894 11.834503 11.358794 31 C 11.868972 11.216734 5.694624 13.168424 12.572306 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953702 4.202042 4.712420 4.239625 5.204925 35 H 4.546918 3.780459 4.080558 5.564568 4.938327 36 H 3.360266 2.960920 5.333394 4.143556 3.810359 37 H 4.562564 4.593469 4.286897 5.526245 5.547662 38 H 3.975307 2.859802 4.931767 5.023495 4.171705 39 H 3.352227 1.084794 6.559272 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304543 4.625574 7.149604 3.949610 5.126900 43 H 7.556701 8.270394 2.221127 8.909116 9.537269 44 H 5.442336 4.662470 8.145649 5.907555 5.177380 45 H 9.206430 9.464173 2.733837 10.581693 10.814137 46 H 7.460306 6.697841 2.672942 8.696706 8.036804 47 H 11.246463 11.135024 4.648315 12.614023 12.515302 48 H 9.887340 8.919508 4.628504 11.099326 10.227211 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234159 0.000000 26 C 8.981403 3.011713 11.080041 1.404342 9.261850 27 C 8.359426 3.777738 9.799746 1.403848 8.266760 28 C 10.103772 4.394477 12.196941 2.426249 10.189299 29 C 9.553240 4.954471 11.041513 2.426297 9.290097 30 C 10.372548 5.211439 12.188591 2.807018 10.209948 31 C 11.645189 6.610796 13.462794 4.230759 11.347718 32 H 4.770001 4.221318 4.859739 5.680580 5.927198 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422580 5.192515 6.020994 4.134866 35 H 6.310532 4.895821 5.697985 4.861719 6.502512 36 H 5.952620 5.809977 4.304384 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586284 5.068580 5.674461 3.229595 39 H 4.618486 7.203052 3.374069 7.385816 4.196535 40 H 4.577167 8.523345 2.162685 10.010632 5.859954 41 H 5.573529 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861782 4.813634 8.359141 3.148170 43 H 7.536195 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844126 1.080972 45 H 8.996191 2.704569 11.294481 2.164001 9.484770 46 H 7.834359 4.049564 8.919990 2.147520 7.655905 47 H 10.903338 5.051731 13.173586 3.409847 11.039522 48 H 9.984791 5.899787 11.222013 3.410148 9.529530 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741062 5.209338 6.884892 6.446819 7.200032 34 H 6.968988 6.610291 8.231660 7.929724 8.666338 35 H 6.237944 4.591992 7.165651 5.782387 6.978710 36 H 7.689029 6.282067 8.735392 7.520615 8.669845 37 H 6.525645 5.380223 7.588825 6.625051 7.640022 38 H 6.927716 5.477790 7.828268 6.573600 7.680972 39 H 8.745038 7.051313 9.651848 8.141085 9.390683 40 H 11.157761 10.306814 12.405430 11.642963 12.637150 41 H 11.167967 9.505738 12.116071 10.595913 11.863547 42 H 9.267096 8.844342 10.465033 10.091686 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871565 8.744930 10.700538 9.666193 10.613162 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873383 2.146849 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525657 3.316513 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555720 3.492005 3.459659 39 H 10.549099 4.303485 4.500032 4.654180 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014381 5.802453 6.568517 6.208113 5.489294 42 H 12.167159 4.674464 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583007 5.177584 5.960976 44 H 11.668120 6.869326 4.780866 5.186826 7.116734 45 H 4.580516 6.830771 5.825701 6.881526 6.736957 46 H 4.595248 5.571590 4.830425 6.194140 3.668962 47 H 2.673512 8.947458 7.715793 9.021612 8.206356 48 H 2.673172 8.046935 7.012830 8.528807 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639253 2.387842 0.000000 40 H 4.960543 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500611 4.299698 42 H 6.162540 6.978821 4.552290 5.275181 4.177123 43 H 6.856770 5.698230 6.559154 8.254743 9.361435 44 H 7.136285 8.290829 3.751838 4.565414 6.644434 45 H 8.031276 6.813740 7.362313 9.210993 11.165104 46 H 5.407507 4.681463 4.687163 6.078934 9.574621 47 H 9.740697 8.542523 8.813429 10.690441 13.293835 48 H 7.737331 6.977526 6.755385 8.162065 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042024 0.000000 43 H 10.422132 7.509672 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576961 9.168724 2.217595 10.168290 0.000000 46 H 8.515173 8.369234 4.798170 8.110254 4.296964 47 H 13.152768 11.223701 4.673012 11.555616 2.455545 48 H 10.572272 10.600296 6.336224 9.806969 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831590747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2548 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1275 577. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000605 -0.000004492 -0.000002136 2 9 -0.000000411 -0.000003190 -0.000002501 3 9 0.000000386 0.000002259 -0.000003313 4 8 0.000000270 0.000002039 0.000000693 5 7 -0.000000311 -0.000001654 0.000003085 6 7 -0.000000047 -0.000000345 -0.000001178 7 7 -0.000000083 0.000000294 0.000004503 8 7 -0.000000350 -0.000001692 0.000005081 9 7 0.000000454 0.000003362 0.000003501 10 6 -0.000000005 0.000000077 -0.000000458 11 6 -0.000000009 -0.000000502 -0.000002619 12 6 -0.000000331 -0.000001991 0.000001268 13 6 0.000000088 0.000000677 -0.000001260 14 6 0.000000343 0.000001612 -0.000004172 15 6 -0.000000164 -0.000001478 -0.000001947 16 6 -0.000000019 -0.000000954 -0.000002262 17 6 0.000000469 0.000002897 -0.000000939 18 6 -0.000000273 -0.000001688 -0.000000646 19 6 0.000000002 -0.000000509 -0.000002890 20 6 0.000000610 0.000003487 -0.000001678 21 6 -0.000000510 -0.000002719 0.000003481 22 6 -0.000000574 -0.000004038 -0.000001045 23 6 0.000000320 0.000001757 -0.000002663 24 6 -0.000000080 -0.000000652 0.000000286 25 6 -0.000000138 0.000000155 0.000005648 26 6 -0.000000174 -0.000001968 0.000000772 27 6 0.000000249 0.000001763 0.000000476 28 6 -0.000000199 -0.000000956 0.000001388 29 6 0.000000599 0.000002820 0.000001513 30 6 0.000000326 0.000001463 0.000001941 31 6 -0.000000080 0.000002395 0.000002946 32 1 -0.000000178 -0.000001838 -0.000003599 33 1 -0.000000373 -0.000002093 0.000002092 34 1 -0.000000542 -0.000003611 0.000000397 35 1 0.000000523 0.000002958 -0.000003229 36 1 0.000000480 0.000002322 -0.000004696 37 1 0.000000323 0.000001157 -0.000005748 38 1 0.000000269 0.000002107 0.000002229 39 1 0.000000616 0.000004208 -0.000000216 40 1 -0.000000190 -0.000001842 -0.000003674 41 1 0.000000807 0.000005213 -0.000001464 42 1 -0.000000696 -0.000004265 0.000002482 43 1 -0.000000780 -0.000005460 -0.000000832 44 1 0.000000029 0.000001400 0.000007001 45 1 -0.000000609 -0.000003868 0.000000521 46 1 0.000000377 0.000002790 0.000000165 47 1 -0.000000424 -0.000002049 0.000002000 48 1 0.000000611 0.000004644 0.000001694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007001 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000033 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 64 Trust test= 0.00D+00 RLast= 6.12D-06 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 0 0 0 Eigenvalues --- 0.00107 0.00220 0.00286 0.00480 0.00534 Eigenvalues --- 0.00557 0.00988 0.01327 0.01471 0.01507 Eigenvalues --- 0.01528 0.01805 0.01900 0.02032 0.02043 Eigenvalues --- 0.02116 0.02123 0.02132 0.02156 0.02171 Eigenvalues --- 0.02175 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02268 0.02281 0.02359 Eigenvalues --- 0.02392 0.02468 0.02875 0.03892 0.04028 Eigenvalues --- 0.04661 0.04883 0.05060 0.05468 0.05636 Eigenvalues --- 0.05675 0.05913 0.06224 0.06325 0.07037 Eigenvalues --- 0.07823 0.08211 0.08322 0.09296 0.12382 Eigenvalues --- 0.14636 0.15731 0.15861 0.15988 0.16000 Eigenvalues --- 0.16004 0.16005 0.16008 0.16011 0.16036 Eigenvalues --- 0.16053 0.16085 0.16110 0.16335 0.17379 Eigenvalues --- 0.17620 0.19418 0.19574 0.21340 0.22002 Eigenvalues --- 0.22569 0.23056 0.23399 0.23439 0.23838 Eigenvalues --- 0.24185 0.24300 0.24729 0.24951 0.24995 Eigenvalues --- 0.25067 0.25253 0.25742 0.26049 0.27196 Eigenvalues --- 0.27588 0.28643 0.29462 0.30356 0.30840 Eigenvalues --- 0.32300 0.33249 0.33810 0.34357 0.34384 Eigenvalues --- 0.34512 0.34562 0.34624 0.34823 0.35340 Eigenvalues --- 0.35382 0.35471 0.35477 0.35559 0.35653 Eigenvalues --- 0.35685 0.35809 0.35977 0.36063 0.36657 Eigenvalues --- 0.36933 0.41565 0.42264 0.42475 0.42551 Eigenvalues --- 0.43217 0.44064 0.45244 0.45320 0.45747 Eigenvalues --- 0.46751 0.47107 0.47165 0.47376 0.47701 Eigenvalues --- 0.48036 0.48329 0.49850 0.50149 0.51054 Eigenvalues --- 0.52218 0.53446 0.54689 0.55489 0.58913 Eigenvalues --- 0.62405 0.63222 1.22596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-6.51191731D-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= 1.07405528D-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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 -0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63916 -0.00000 0.00000 -0.00000 -0.00000 2.63916 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 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0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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=-5.387759D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463333 2.590223 2 9 0 -3.559236 -1.032240 1.725580 3 9 0 -6.951385 -0.992168 -1.509286 4 8 0 -0.808943 0.390009 -1.203143 5 7 0 -2.248180 1.997368 0.860092 6 7 0 1.598801 -1.026099 0.197811 7 7 0 -2.025976 2.787793 -0.225282 8 7 0 -3.928460 3.412571 0.843222 9 7 0 8.788623 0.601334 -1.730257 10 6 0 -1.522583 -0.148614 -0.111015 11 6 0 -0.843423 -1.504852 0.246833 12 6 0 -1.420193 0.829670 1.081702 13 6 0 -2.986391 -0.387954 -0.484412 14 6 0 -0.758663 -2.413166 -0.975009 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439992 17 6 0 -3.441784 -0.172459 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026810 0.130732 20 6 0 -4.769497 -0.370994 -2.151257 21 6 0 -3.388887 2.375587 1.466477 22 6 0 2.413390 -1.098335 2.367221 23 6 0 -5.663614 -0.796057 -1.180322 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062771 3.616442 -0.179612 26 6 0 5.137469 -0.439743 1.264465 27 6 0 4.124788 -0.398459 -0.927107 28 6 0 6.368049 -0.137399 0.709299 29 6 0 5.351210 -0.096003 -1.494298 30 6 0 6.486146 0.037160 -0.679482 31 6 0 7.750335 0.347190 -1.256325 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378954 1.148511 1.184840 34 1 0 -1.743001 0.371848 2.017645 35 1 0 -0.114834 -1.967039 -1.734304 36 1 0 -1.749477 -2.572390 -1.408164 37 1 0 -0.344342 -3.385411 -0.699413 38 1 0 -1.062431 1.327939 -1.271248 39 1 0 -2.720118 0.155199 -2.527648 40 1 0 -5.976211 -1.355163 0.885323 41 1 0 -5.111553 -0.201556 -3.165475 42 1 0 -3.769933 1.876587 2.347006 43 1 0 3.086805 -1.061549 3.211688 44 1 0 -3.185819 4.400340 -0.913684 45 1 0 5.065973 -0.571328 2.339735 46 1 0 3.243801 -0.501664 -1.551118 47 1 0 7.244013 -0.034499 1.340907 48 1 0 5.441025 0.039118 -2.567059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422814 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502881 4.261963 6.303470 0.000000 5 N 4.898926 3.412691 6.055693 2.985288 0.000000 6 N 2.573682 5.379541 8.719003 3.124942 4.937532 7 N 5.808852 4.555151 6.340066 2.861250 1.360949 8 N 6.984107 4.546562 5.837302 4.801550 2.196913 9 N 9.350946 12.925982 15.822008 9.614353 11.422339 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128359 6.376088 2.812892 5.003904 15 C 1.756516 4.175322 7.838918 2.983346 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285948 9.968467 4.345193 5.724409 19 C 6.526275 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357673 4.142950 4.586328 21 C 5.760773 3.421905 5.734836 4.210166 1.346093 22 C 1.710956 6.007356 10.135955 5.034490 5.795260 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673167 11.129760 5.174542 6.764820 25 C 6.932887 5.048413 6.174840 4.066599 2.089484 26 C 4.689985 8.729052 12.415283 6.491332 7.787864 27 C 4.984894 8.153690 11.107342 5.003957 7.039090 28 C 6.064859 10.019209 13.529969 7.446127 8.878027 29 C 6.297766 9.520515 12.335201 6.186151 8.226547 30 C 6.765227 10.384491 13.502420 7.322366 9.083014 31 C 8.184375 11.777138 14.764771 8.559550 10.352420 32 H 2.793324 2.390134 6.095946 3.302432 4.045735 33 H 3.175954 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909373 2.513881 5.196015 36 H 4.847509 3.932893 5.437571 3.114876 5.126049 37 H 3.965920 4.664071 7.073651 3.837108 5.918696 38 H 5.100158 4.559107 6.333983 0.973964 2.529178 39 H 6.395385 4.494895 4.500793 2.337101 3.884983 40 H 6.946316 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630735 2.981918 5.763886 4.856020 2.131018 43 H 2.444739 6.810230 11.093136 6.064207 6.583998 44 H 7.886949 6.051288 6.604042 4.670769 3.130452 45 H 4.407689 8.659322 12.625727 6.927539 7.892045 46 H 4.925533 7.569648 10.207065 4.164241 6.497765 47 H 6.759200 10.856042 14.510343 8.455915 9.719125 48 H 7.127218 10.028921 12.480155 6.406675 8.643146 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619680 11.135578 13.275920 0.000000 10 C 3.257053 2.981433 4.402369 10.464480 0.000000 11 C 2.489190 4.477513 5.835596 10.055904 1.558427 12 C 3.652324 2.430931 3.608276 10.591467 1.545994 13 C 4.679385 3.327899 4.134501 11.881993 1.529523 14 C 2.976088 5.405381 6.876975 10.040333 2.541310 15 C 1.300759 4.945012 6.487367 8.877805 2.539051 16 C 5.547014 4.134706 4.248639 12.988957 2.566929 17 C 5.484114 3.634067 4.472936 12.254991 2.548076 18 C 1.377707 6.113935 7.898169 6.863908 4.426150 19 C 6.871680 5.021773 4.692796 14.276931 3.859007 20 C 6.819274 4.605891 4.897920 13.599459 3.841157 21 C 6.169117 2.211219 1.324735 12.714512 3.513283 22 C 2.318429 6.444457 7.930315 7.766711 4.747157 23 C 7.395596 5.195045 4.981771 14.530048 4.325591 24 C 2.451993 6.931051 8.879271 5.400050 5.563462 25 C 6.589832 1.328039 1.355423 12.326837 4.068480 26 C 3.742156 7.996954 9.859454 4.835611 6.806834 27 C 2.835486 6.962518 9.083657 4.836940 5.711500 28 C 4.878230 8.938111 10.892122 3.515159 7.933165 29 C 4.220057 8.021817 10.192467 3.515361 7.011795 30 C 5.078022 8.957036 11.053328 2.593033 8.031028 31 C 6.468524 10.128961 12.255567 1.169291 9.356525 32 H 3.324232 4.946408 5.916414 10.937593 2.137855 33 H 3.100753 2.718155 4.223939 9.635438 2.160940 34 H 4.053849 3.308714 3.924474 11.180989 2.202421 35 H 2.748632 5.342101 7.080084 9.266505 2.814870 36 H 4.022579 5.496110 6.755477 11.010351 2.758400 37 H 3.185462 6.415695 7.838252 10.018374 3.494471 38 H 3.844708 2.038048 4.126839 9.888473 1.933413 39 H 5.241818 3.565568 4.840799 11.544955 2.714131 40 H 7.613263 5.831114 5.189060 15.121821 4.720515 41 H 7.551186 5.205932 5.525511 13.997120 4.713092 42 H 6.470543 3.238572 2.155399 13.265281 3.897934 43 H 3.361379 7.264345 8.651088 7.726495 5.755020 44 H 7.319443 2.102247 2.148005 12.589142 4.909543 45 H 4.100724 8.255831 9.950419 5.638980 7.042296 46 H 2.457602 6.352080 8.514425 5.656301 4.991689 47 H 5.844515 9.815853 11.702741 3.496019 8.886749 48 H 4.851997 8.294289 10.526037 3.496104 7.386422 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456022 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849725 5.839963 20 C 4.738199 4.807437 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406630 5.984236 5.406084 22 C 3.907445 4.479522 6.147689 4.791784 2.435534 23 C 5.076751 5.076058 2.796134 5.168727 6.526354 24 C 4.931254 5.629300 7.047412 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681897 8.310135 6.608631 4.722099 27 C 5.223539 6.024154 7.124953 5.282938 4.129372 28 C 7.354531 7.856884 9.433624 7.668509 5.972019 29 C 6.587099 7.303736 8.403612 6.555109 5.513702 30 C 7.547082 8.138799 9.484078 7.653672 6.311991 31 C 8.918645 9.476167 10.789512 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895141 2.130899 3.585316 4.907082 40 H 5.174514 5.056616 3.427929 5.639416 6.491372 41 H 5.617772 5.720846 3.426245 5.351355 7.005324 42 H 4.940578 2.866759 3.709314 6.205280 5.546318 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753947 8.535221 6.950272 4.843799 46 H 4.576507 5.518789 6.321873 4.472746 3.728925 47 H 8.292500 8.711053 10.397975 8.663968 6.866718 48 H 7.056636 7.811194 8.691440 6.854520 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652943 6.785302 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398249 4.132819 6.915236 4.112021 4.747399 22 C 6.644241 7.238613 1.376670 8.005042 8.517014 23 C 2.366482 2.386088 8.639545 1.387458 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147340 25 C 4.561355 4.133157 7.410138 5.151625 4.764446 26 C 9.121610 9.109676 2.503675 10.488018 10.479497 27 C 8.189522 7.618624 2.481668 9.477544 8.978174 28 C 10.332904 10.122517 3.772718 11.688856 11.501403 29 C 9.516756 8.798195 3.758763 10.787559 10.145735 30 C 10.519777 9.991709 4.270894 11.834503 11.358795 31 C 11.868971 11.216734 5.694623 13.168423 12.572306 32 H 2.771007 3.854334 4.307780 4.000757 4.827649 33 H 4.134161 4.467380 3.689339 5.458064 5.719730 34 H 2.953701 4.202042 4.712419 4.239625 5.204924 35 H 4.546919 3.780461 4.080558 5.564570 4.938329 36 H 3.360267 2.960922 5.333394 4.143557 3.810361 37 H 4.562564 4.593470 4.286898 5.526246 5.547663 38 H 3.975308 2.859803 4.931767 5.023495 4.171706 39 H 3.352227 1.084794 6.559274 3.870277 2.149070 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304546 4.625575 7.149602 3.949614 5.126901 43 H 7.556700 8.270395 2.221127 8.909115 9.537270 44 H 5.442337 4.662470 8.145648 5.907556 5.177379 45 H 9.206431 9.464177 2.733837 10.581694 10.814140 46 H 7.460303 6.697838 2.672942 8.696704 8.036802 47 H 11.246463 11.135027 4.648315 12.614024 12.515305 48 H 9.887337 8.919507 4.628504 11.099324 10.227211 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715852 8.826914 0.000000 24 C 8.015675 2.532543 9.799258 0.000000 25 C 2.087027 7.661841 5.218808 8.234157 0.000000 26 C 8.981404 3.011713 11.080042 1.404342 9.261853 27 C 8.359419 3.777738 9.799746 1.403848 8.266752 28 C 10.103772 4.394477 12.196942 2.426249 10.189300 29 C 9.553232 4.954471 11.041513 2.426297 9.290088 30 C 10.372543 5.211439 12.188592 2.807018 10.209944 31 C 11.645184 6.610795 13.462794 4.230759 11.347712 32 H 4.770002 4.221318 4.859739 5.680580 5.927199 33 H 3.262626 3.774059 6.107616 4.757474 3.892978 34 H 2.650980 4.422581 5.192514 6.020992 4.134867 35 H 6.310532 4.895821 5.697987 4.861720 6.502512 36 H 5.952622 5.809977 4.304386 6.361607 6.444821 37 H 6.866545 4.715935 5.935545 5.297397 7.529011 38 H 3.742339 5.586285 5.068581 5.674461 3.229594 39 H 4.618486 7.203054 3.374069 7.385818 4.196533 40 H 4.577170 8.523344 2.162685 10.010632 5.859956 41 H 5.573529 9.382947 2.144536 9.808626 5.262129 42 H 1.081447 6.861781 4.813636 8.359138 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438115 44 H 3.131458 8.505933 5.763081 8.844124 1.080972 45 H 8.996196 2.704569 11.294483 2.164001 9.484778 46 H 7.834347 4.049565 8.919989 2.147520 7.655892 47 H 10.903340 5.051731 13.173587 3.409847 11.039526 48 H 9.984780 5.899787 11.222012 3.410148 9.529517 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383455 2.788941 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404682 1.403473 0.000000 31 C 3.714932 3.716042 2.451372 2.451296 1.423741 32 H 6.802078 6.137278 8.069458 7.515551 8.390461 33 H 5.741064 5.209331 6.884893 6.446812 7.200028 34 H 6.968989 6.610286 8.231660 7.929720 8.666335 35 H 6.237943 4.591994 7.165651 5.782389 6.978711 36 H 7.689028 6.282069 8.735391 7.520617 8.669846 37 H 6.525643 5.380228 7.588823 6.625055 7.640023 38 H 6.927719 5.477785 7.828270 6.573595 7.680971 39 H 8.745041 7.051313 9.651851 8.141085 9.390685 40 H 11.157761 10.306812 12.405430 11.642962 12.637149 41 H 11.167970 9.505738 12.116074 10.595914 11.863548 42 H 9.267097 8.844336 10.465032 10.091679 10.850359 43 H 2.895434 4.318185 4.228778 5.310942 5.282413 44 H 9.871569 8.744921 10.700540 9.666183 10.613157 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873383 2.146850 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159043 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525652 3.316514 0.000000 34 H 10.042057 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737838 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867183 4.030567 2.555719 3.492005 3.459659 39 H 10.549100 4.303485 4.500032 4.654179 3.452650 40 H 13.996526 4.535661 6.139005 4.710074 6.449231 41 H 13.014382 5.802453 6.568517 6.208113 5.489297 42 H 12.167154 4.674467 3.657795 2.545815 6.692555 43 H 6.610310 5.158102 4.583008 5.177585 5.960976 44 H 11.668115 6.869326 4.780867 5.186826 7.116733 45 H 4.580515 6.830771 5.825707 6.881530 6.736955 46 H 4.595248 5.571590 4.830414 6.194133 3.668966 47 H 2.673511 8.947457 7.715795 9.021613 8.206355 48 H 2.673172 8.046935 7.012821 8.528801 5.965376 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104051 4.639254 2.387842 0.000000 40 H 4.960545 6.192839 5.999590 4.952950 0.000000 41 H 4.473538 6.240569 4.724706 2.500611 4.299698 42 H 6.162543 6.978823 4.552290 5.275182 4.177127 43 H 6.856770 5.698229 6.559155 8.254744 9.361434 44 H 7.136285 8.290829 3.751837 4.565412 6.644437 45 H 8.031274 6.813736 7.362319 9.210998 11.165104 46 H 5.407511 4.681470 4.687153 6.078932 9.574619 47 H 9.740696 8.542520 8.813433 10.690445 13.293835 48 H 7.737334 6.977533 6.755377 8.162063 12.009007 41 42 43 44 45 41 H 0.000000 42 H 6.042025 0.000000 43 H 10.422133 7.509672 0.000000 44 H 5.473250 4.164447 9.284220 0.000000 45 H 11.576965 9.168729 2.217595 10.168299 0.000000 46 H 8.515172 8.369224 4.798170 8.110240 4.296964 47 H 13.152771 11.223702 4.673011 11.555621 2.455545 48 H 10.572271 10.600286 6.336224 9.806954 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831635894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3322 3008. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 4.51D-15 for 1461 487. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000609 -0.000004475 -0.000002159 2 9 -0.000000407 -0.000003171 -0.000002519 3 9 0.000000524 0.000002282 -0.000003286 4 8 0.000000297 0.000001970 0.000000637 5 7 -0.000000342 -0.000001585 0.000003073 6 7 0.000000007 -0.000000270 -0.000001152 7 7 -0.000000055 0.000000185 0.000004561 8 7 -0.000000441 -0.000001627 0.000005123 9 7 0.000000405 0.000003352 0.000003492 10 6 0.000000107 0.000000120 -0.000000423 11 6 0.000000028 -0.000000506 -0.000002603 12 6 -0.000000342 -0.000001921 0.000001283 13 6 0.000000218 0.000000647 -0.000001135 14 6 0.000000361 0.000001614 -0.000004164 15 6 -0.000000206 -0.000001524 -0.000001909 16 6 -0.000000265 -0.000001034 -0.000002142 17 6 0.000000412 0.000002925 -0.000001116 18 6 -0.000000135 -0.000001713 -0.000000634 19 6 0.000000027 -0.000000467 -0.000003041 20 6 0.000000441 0.000003443 -0.000001647 21 6 -0.000000417 -0.000002776 0.000003384 22 6 -0.000000588 -0.000004020 -0.000001120 23 6 0.000000313 0.000001729 -0.000002547 24 6 -0.000000196 -0.000000652 0.000000048 25 6 -0.000000133 0.000000136 0.000005687 26 6 -0.000000560 -0.000002053 0.000000837 27 6 0.000000286 0.000001751 0.000000702 28 6 -0.000000120 -0.000000999 0.000001905 29 6 0.000000009 0.000002728 0.000001337 30 6 0.000000002 0.000001412 0.000001797 31 6 0.000000723 0.000002587 0.000002657 32 1 -0.000000192 -0.000001836 -0.000003596 33 1 -0.000000371 -0.000002125 0.000002093 34 1 -0.000000549 -0.000003607 0.000000392 35 1 0.000000527 0.000002966 -0.000003238 36 1 0.000000442 0.000002322 -0.000004710 37 1 0.000000317 0.000001163 -0.000005746 38 1 0.000000240 0.000002130 0.000002229 39 1 0.000000679 0.000004236 -0.000000256 40 1 -0.000000147 -0.000001826 -0.000003703 41 1 0.000000832 0.000005219 -0.000001465 42 1 -0.000000708 -0.000004270 0.000002478 43 1 -0.000000804 -0.000005457 -0.000000854 44 1 0.000000024 0.000001412 0.000006996 45 1 -0.000000555 -0.000003851 0.000000531 46 1 0.000000476 0.000002799 0.000000202 47 1 -0.000000251 -0.000002018 0.000002059 48 1 0.000000692 0.000004657 0.000001662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006996 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000051 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 65 Trust test= 0.00D+00 RLast= 1.43D-05 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 0 0 0 Eigenvalues --- 0.00107 0.00218 0.00288 0.00480 0.00535 Eigenvalues --- 0.00558 0.00987 0.01327 0.01471 0.01507 Eigenvalues --- 0.01527 0.01805 0.01900 0.02032 0.02043 Eigenvalues --- 0.02116 0.02122 0.02133 0.02156 0.02171 Eigenvalues --- 0.02175 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02268 0.02281 0.02362 Eigenvalues --- 0.02391 0.02468 0.02874 0.03892 0.04033 Eigenvalues --- 0.04665 0.04882 0.05060 0.05470 0.05636 Eigenvalues --- 0.05676 0.05913 0.06231 0.06329 0.07036 Eigenvalues --- 0.07817 0.08217 0.08322 0.09296 0.12381 Eigenvalues --- 0.14629 0.15732 0.15866 0.15988 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16011 0.16037 Eigenvalues --- 0.16053 0.16086 0.16108 0.16337 0.17378 Eigenvalues --- 0.17621 0.19416 0.19578 0.21352 0.22002 Eigenvalues --- 0.22567 0.23046 0.23400 0.23443 0.23844 Eigenvalues --- 0.24179 0.24300 0.24732 0.24955 0.24994 Eigenvalues --- 0.25070 0.25257 0.25744 0.26046 0.27207 Eigenvalues --- 0.27575 0.28635 0.29458 0.30353 0.30847 Eigenvalues --- 0.32297 0.33257 0.33817 0.34355 0.34399 Eigenvalues --- 0.34513 0.34560 0.34632 0.34821 0.35336 Eigenvalues --- 0.35380 0.35471 0.35495 0.35560 0.35655 Eigenvalues --- 0.35679 0.35807 0.35974 0.36060 0.36665 Eigenvalues --- 0.36924 0.41561 0.42265 0.42496 0.42657 Eigenvalues --- 0.43292 0.44060 0.45250 0.45283 0.45783 Eigenvalues --- 0.46745 0.47061 0.47187 0.47378 0.47707 Eigenvalues --- 0.48039 0.48310 0.49870 0.50196 0.51036 Eigenvalues --- 0.52209 0.53453 0.54694 0.55479 0.58929 Eigenvalues --- 0.62415 0.63209 1.22621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.50366231D-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= 1.07265832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000503 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 -0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 -0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 -0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87597 -0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 -0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.98678 -0.00000 0.00000 0.00000 0.00000 1.98678 A37 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A40 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A41 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 -0.00000 0.00000 -0.00000 -0.00000 2.00094 A46 2.08128 -0.00000 0.00000 -0.00000 -0.00000 2.08128 A47 2.20096 0.00000 0.00000 0.00000 0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 -0.00000 -0.00000 2.11310 A50 2.12446 -0.00000 0.00000 0.00000 0.00000 2.12446 A51 2.06670 -0.00000 0.00000 -0.00000 -0.00000 2.06670 A52 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A54 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 -0.00000 0.00000 -0.00000 -0.00000 2.13616 A56 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A57 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A58 2.10452 -0.00000 0.00000 -0.00000 -0.00000 2.10452 A59 2.25044 -0.00000 0.00000 0.00000 0.00000 2.25044 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 A62 2.13043 0.00000 0.00000 0.00000 0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A65 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 0.00000 0.00000 0.00000 0.00000 2.01609 A67 2.11531 0.00000 0.00000 -0.00000 -0.00000 2.11531 A68 2.15176 -0.00000 0.00000 -0.00000 -0.00000 2.15176 A69 2.11163 -0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A71 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A74 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A77 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A78 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A79 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A80 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A81 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A84 3.14171 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14211 0.00000 0.00000 0.00000 0.00000 3.14211 D1 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D2 -3.12823 0.00000 0.00000 0.00000 0.00000 -3.12823 D3 -0.00655 -0.00000 0.00000 -0.00000 -0.00000 -0.00655 D4 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D5 -2.87460 -0.00000 0.00000 -0.00000 -0.00000 -2.87460 D6 -0.79951 -0.00000 0.00000 -0.00000 -0.00000 -0.79951 D7 1.32431 -0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.00385 0.00000 0.00000 -0.00000 -0.00000 3.00384 D9 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D10 -1.03696 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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=-1.049749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559238 -1.032240 1.725579 3 9 0 -6.951384 -0.992167 -1.509290 4 8 0 -0.808942 0.390011 -1.203141 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787795 -0.225276 8 7 0 -3.928464 3.412568 0.843226 9 7 0 8.788624 0.601330 -1.730260 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081705 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439990 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026810 0.130729 20 6 0 -4.769495 -0.370993 -2.151259 21 6 0 -3.388890 2.375583 1.466480 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180325 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179607 26 6 0 5.137467 -0.439735 1.264465 27 6 0 4.124790 -0.398468 -0.927108 28 6 0 6.368048 -0.137392 0.709299 29 6 0 5.351212 -0.096014 -1.494300 30 6 0 6.486147 0.037158 -0.679484 31 6 0 7.750336 0.347187 -1.256328 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378955 1.148512 1.184843 34 1 0 -1.743002 0.371846 2.017646 35 1 0 -0.114835 -1.967037 -1.734304 36 1 0 -1.749478 -2.572388 -1.408164 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327941 -1.271245 39 1 0 -2.720116 0.155201 -2.527648 40 1 0 -5.976212 -1.355163 0.885320 41 1 0 -5.111550 -0.201554 -3.165477 42 1 0 -3.769937 1.876581 2.347006 43 1 0 3.086805 -1.061548 3.211687 44 1 0 -3.185821 4.400342 -0.913677 45 1 0 5.065971 -0.571312 2.339736 46 1 0 3.243804 -0.501680 -1.551120 47 1 0 7.244011 -0.034485 1.340907 48 1 0 5.441028 0.039100 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412689 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937534 7 N 5.808850 4.555150 6.340066 2.861251 1.360949 8 N 6.984106 4.546558 5.837299 4.801550 2.196913 9 N 9.350947 12.925984 15.822007 9.614353 11.422343 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405712 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376086 2.812892 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285950 9.968466 4.345192 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760772 3.421901 5.734833 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034488 5.795259 23 C 7.475527 3.595616 1.343515 4.997510 4.861244 24 C 3.976589 7.673168 11.129759 5.174541 6.764822 25 C 6.932885 5.048411 6.174838 4.066599 2.089484 26 C 4.689985 8.729053 12.415282 6.491329 7.787861 27 C 4.984894 8.153693 11.107342 5.003959 7.039097 28 C 6.064859 10.019210 13.529968 7.446124 8.878026 29 C 6.297766 9.520518 12.335201 6.186153 8.226554 30 C 6.765228 10.384493 13.502419 7.322366 9.083018 31 C 8.184376 11.777141 14.764770 8.559551 10.352425 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909371 2.513881 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126048 37 H 3.965921 4.664072 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333982 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946318 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407344 42 H 5.630735 2.981913 5.763882 4.856020 2.131017 43 H 2.444739 6.810232 11.093136 6.064205 6.583997 44 H 7.886947 6.051286 6.604042 4.670770 3.130451 45 H 4.407689 8.659323 12.625725 6.927534 7.892038 46 H 4.925533 7.569652 10.207065 4.164247 6.497776 47 H 6.759201 10.856043 14.510342 8.455911 9.719121 48 H 7.127218 10.028924 12.480154 6.406679 8.643156 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135582 13.275926 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835595 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591471 1.545994 13 C 4.679384 3.327900 4.134499 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541309 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248636 12.988958 2.566929 17 C 5.484113 3.634069 4.472935 12.254990 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426149 19 C 6.871680 5.021772 4.692792 14.276932 3.859007 20 C 6.819273 4.605892 4.897918 13.599458 3.841158 21 C 6.169118 2.211219 1.324735 12.714518 3.513282 22 C 2.318429 6.444455 7.930315 7.766712 4.747157 23 C 7.395596 5.195046 4.981768 14.530047 4.325591 24 C 2.451993 6.931052 8.879273 5.400051 5.563462 25 C 6.589833 1.328040 1.355423 12.326842 4.068480 26 C 3.742156 7.996950 9.859452 4.835612 6.806832 27 C 2.835486 6.962526 9.083665 4.836941 5.711502 28 C 4.878230 8.938109 10.892121 3.515160 7.933164 29 C 4.220057 8.021825 10.192476 3.515362 7.011797 30 C 5.078022 8.957040 11.053333 2.593033 8.031029 31 C 6.468525 10.128965 12.255573 1.169291 9.356527 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100755 2.718155 4.223940 9.635442 2.160940 34 H 4.053850 3.308713 3.924474 11.180993 2.202421 35 H 2.748632 5.342102 7.080083 9.266504 2.814870 36 H 4.022579 5.496111 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844708 2.038049 4.126840 9.888475 1.933413 39 H 5.241816 3.565571 4.840799 11.544954 2.714131 40 H 7.613263 5.831113 5.189056 15.121822 4.720515 41 H 7.551185 5.205934 5.525511 13.997118 4.713092 42 H 6.470544 3.238572 2.155399 13.265287 3.897932 43 H 3.361379 7.264344 8.651088 7.726496 5.755020 44 H 7.319445 2.102247 2.148005 12.589147 4.909543 45 H 4.100725 8.255822 9.950412 5.638981 7.042293 46 H 2.457602 6.352093 8.514438 5.656302 4.991694 47 H 5.844515 9.815848 11.702737 3.496021 8.886747 48 H 4.851997 8.294301 10.526050 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839964 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406628 5.984234 5.406084 22 C 3.907445 4.479521 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168725 6.526354 24 C 4.931253 5.629301 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681894 8.310133 6.608633 4.722099 27 C 5.223539 6.024160 7.124954 5.282936 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972019 29 C 6.587099 7.303741 8.403613 6.555107 5.513702 30 C 7.547082 8.138802 9.484078 7.653672 6.311991 31 C 8.918645 9.476171 10.789512 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228696 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001424 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585315 4.907081 40 H 5.174514 5.056615 3.427929 5.639415 6.491373 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940576 2.866758 3.709311 6.205278 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457935 4.455186 4.811632 7.233168 7.034610 45 H 6.338191 6.753942 8.535218 6.950275 4.843799 46 H 4.576506 5.518798 6.321876 4.472742 3.728925 47 H 8.292500 8.711051 10.397973 8.663970 6.866719 48 H 7.056636 7.811201 8.691443 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132818 6.915237 4.112018 4.747397 22 C 6.644242 7.238612 1.376670 8.005043 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561353 4.133158 7.410139 5.151623 4.764446 26 C 9.121610 9.109674 2.503675 10.488017 10.479494 27 C 8.189524 7.618625 2.481668 9.477545 8.978174 28 C 10.332904 10.122515 3.772718 11.688856 11.501401 29 C 9.516757 8.798195 3.758763 10.787560 10.145734 30 C 10.519778 9.991707 4.270894 11.834503 11.358794 31 C 11.868972 11.216734 5.694624 13.168424 12.572305 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953702 4.202042 4.712421 4.239625 5.204925 35 H 4.546918 3.780459 4.080559 5.564568 4.938327 36 H 3.360266 2.960920 5.333394 4.143556 3.810359 37 H 4.562564 4.593469 4.286898 5.526245 5.547661 38 H 3.975307 2.859802 4.931767 5.023495 4.171705 39 H 3.352227 1.084794 6.559272 3.870277 2.149071 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304542 4.625573 7.149604 3.949609 5.126899 43 H 7.556701 8.270394 2.221127 8.909116 9.537269 44 H 5.442336 4.662471 8.145649 5.907555 5.177380 45 H 9.206430 9.464173 2.733837 10.581693 10.814137 46 H 7.460306 6.697841 2.672942 8.696706 8.036804 47 H 11.246463 11.135024 4.648315 12.614023 12.515302 48 H 9.887339 8.919508 4.628504 11.099325 10.227211 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715849 8.826915 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234158 0.000000 26 C 8.981403 3.011713 11.080040 1.404342 9.261850 27 C 8.359426 3.777738 9.799746 1.403848 8.266760 28 C 10.103771 4.394477 12.196941 2.426249 10.189298 29 C 9.553240 4.954471 11.041513 2.426297 9.290096 30 C 10.372548 5.211439 12.188591 2.807018 10.209947 31 C 11.645189 6.610796 13.462794 4.230760 11.347717 32 H 4.770000 4.221318 4.859739 5.680580 5.927198 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422581 5.192515 6.020994 4.134866 35 H 6.310531 4.895822 5.697985 4.861719 6.502512 36 H 5.952619 5.809977 4.304384 6.361606 6.444821 37 H 6.866543 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586284 5.068580 5.674461 3.229595 39 H 4.618486 7.203053 3.374069 7.385816 4.196535 40 H 4.577166 8.523345 2.162685 10.010632 5.859953 41 H 5.573528 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861782 4.813633 8.359141 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844125 1.080972 45 H 8.996190 2.704569 11.294481 2.164001 9.484769 46 H 7.834359 4.049564 8.919990 2.147520 7.655905 47 H 10.903338 5.051731 13.173586 3.409847 11.039521 48 H 9.984791 5.899787 11.222013 3.410148 9.529530 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741061 5.209338 6.884892 6.446818 7.200032 34 H 6.968988 6.610291 8.231659 7.929724 8.666338 35 H 6.237944 4.591992 7.165652 5.782387 6.978711 36 H 7.689029 6.282067 8.735392 7.520615 8.669846 37 H 6.525646 5.380223 7.588825 6.625051 7.640022 38 H 6.927716 5.477789 7.828267 6.573600 7.680972 39 H 8.745038 7.051313 9.651847 8.141084 9.390683 40 H 11.157761 10.306813 12.405430 11.642963 12.637150 41 H 11.167967 9.505738 12.116071 10.595913 11.863546 42 H 9.267096 8.844342 10.465033 10.091686 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871564 8.744929 10.700537 9.666192 10.613161 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525657 3.316513 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277596 4.711521 0.000000 36 H 9.939489 2.498364 4.737839 4.517160 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555720 3.492005 3.459659 39 H 10.549099 4.303485 4.500032 4.654180 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014380 5.802453 6.568517 6.208114 5.489294 42 H 12.167159 4.674464 3.657795 2.545815 6.692553 43 H 6.610311 5.158103 4.583007 5.177585 5.960976 44 H 11.668120 6.869325 4.780866 5.186826 7.116734 45 H 4.580516 6.830771 5.825701 6.881526 6.736958 46 H 4.595249 5.571589 4.830426 6.194140 3.668962 47 H 2.673512 8.947458 7.715793 9.021612 8.206357 48 H 2.673172 8.046934 7.012830 8.528807 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639253 2.387842 0.000000 40 H 4.960543 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500612 4.299698 42 H 6.162539 6.978820 4.552290 5.275181 4.177122 43 H 6.856770 5.698230 6.559154 8.254743 9.361435 44 H 7.136285 8.290829 3.751838 4.565414 6.644434 45 H 8.031277 6.813741 7.362313 9.210993 11.165104 46 H 5.407507 4.681462 4.687163 6.078934 9.574621 47 H 9.740697 8.542523 8.813428 10.690441 13.293835 48 H 7.737330 6.977526 6.755385 8.162064 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422132 7.509673 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576961 9.168724 2.217595 10.168290 0.000000 46 H 8.515173 8.369234 4.798170 8.110255 4.296964 47 H 13.152768 11.223701 4.673012 11.555615 2.455545 48 H 10.572271 10.600296 6.336224 9.806968 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831611591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3055 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1628 1464. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000603 -0.000004490 -0.000002153 2 9 -0.000000392 -0.000003180 -0.000002531 3 9 0.000000525 0.000002283 -0.000003286 4 8 0.000000280 0.000002022 0.000000664 5 7 -0.000000400 -0.000001640 0.000003127 6 7 0.000000007 -0.000000341 -0.000001146 7 7 -0.000000036 0.000000227 0.000004541 8 7 -0.000000376 -0.000001709 0.000005114 9 7 0.000000471 0.000003366 0.000003483 10 6 0.000000095 0.000000096 -0.000000427 11 6 0.000000019 -0.000000518 -0.000002618 12 6 -0.000000376 -0.000001933 0.000001269 13 6 0.000000191 0.000000663 -0.000001109 14 6 0.000000357 0.000001607 -0.000004166 15 6 -0.000000215 -0.000001480 -0.000001915 16 6 -0.000000251 -0.000001027 -0.000002165 17 6 0.000000414 0.000002929 -0.000001113 18 6 -0.000000150 -0.000001664 -0.000000627 19 6 0.000000049 -0.000000461 -0.000003046 20 6 0.000000458 0.000003446 -0.000001645 21 6 -0.000000401 -0.000002792 0.000003459 22 6 -0.000000572 -0.000004028 -0.000001116 23 6 0.000000273 0.000001717 -0.000002545 24 6 -0.000000150 -0.000000644 0.000000055 25 6 -0.000000157 0.000000225 0.000005596 26 6 -0.000000527 -0.000002029 0.000000765 27 6 0.000000330 0.000001743 0.000000727 28 6 -0.000000115 -0.000000981 0.000001824 29 6 0.000000109 0.000002731 0.000001373 30 6 0.000000081 0.000001429 0.000001816 31 6 0.000000399 0.000002510 0.000002767 32 1 -0.000000192 -0.000001841 -0.000003596 33 1 -0.000000375 -0.000002104 0.000002083 34 1 -0.000000537 -0.000003617 0.000000384 35 1 0.000000525 0.000002964 -0.000003233 36 1 0.000000459 0.000002321 -0.000004705 37 1 0.000000320 0.000001159 -0.000005748 38 1 0.000000257 0.000002127 0.000002229 39 1 0.000000670 0.000004225 -0.000000241 40 1 -0.000000153 -0.000001828 -0.000003697 41 1 0.000000834 0.000005221 -0.000001472 42 1 -0.000000696 -0.000004247 0.000002466 43 1 -0.000000795 -0.000005461 -0.000000846 44 1 0.000000025 0.000001415 0.000006985 45 1 -0.000000549 -0.000003860 0.000000530 46 1 0.000000461 0.000002808 0.000000187 47 1 -0.000000295 -0.000002027 0.000002019 48 1 0.000000701 0.000004666 0.000001681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006985 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000033 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 66 DE= -1.91D-11 DEPred=-1.05D-12 R= 1.82D+01 Trust test= 1.82D+01 RLast= 1.55D-05 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 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00288 0.00480 0.00535 Eigenvalues --- 0.00556 0.00988 0.01327 0.01471 0.01507 Eigenvalues --- 0.01527 0.01805 0.01900 0.02032 0.02043 Eigenvalues --- 0.02116 0.02123 0.02132 0.02157 0.02171 Eigenvalues --- 0.02176 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02268 0.02281 0.02359 Eigenvalues --- 0.02391 0.02468 0.02875 0.03893 0.04033 Eigenvalues --- 0.04668 0.04883 0.05060 0.05470 0.05636 Eigenvalues --- 0.05676 0.05915 0.06231 0.06333 0.07035 Eigenvalues --- 0.07822 0.08217 0.08322 0.09297 0.12382 Eigenvalues --- 0.14636 0.15729 0.15868 0.15989 0.16000 Eigenvalues --- 0.16003 0.16005 0.16009 0.16013 0.16037 Eigenvalues --- 0.16052 0.16081 0.16112 0.16338 0.17378 Eigenvalues --- 0.17622 0.19415 0.19573 0.21325 0.22001 Eigenvalues --- 0.22567 0.23014 0.23401 0.23449 0.23844 Eigenvalues --- 0.24180 0.24301 0.24730 0.24956 0.24993 Eigenvalues --- 0.25070 0.25268 0.25745 0.26046 0.27204 Eigenvalues --- 0.27561 0.28658 0.29470 0.30362 0.30859 Eigenvalues --- 0.32293 0.33247 0.33819 0.34358 0.34406 Eigenvalues --- 0.34511 0.34561 0.34638 0.34824 0.35340 Eigenvalues --- 0.35379 0.35475 0.35501 0.35564 0.35658 Eigenvalues --- 0.35669 0.35811 0.35972 0.36062 0.36667 Eigenvalues --- 0.36904 0.41563 0.42259 0.42451 0.42616 Eigenvalues --- 0.43262 0.44056 0.45233 0.45299 0.45871 Eigenvalues --- 0.46754 0.47082 0.47206 0.47393 0.47712 Eigenvalues --- 0.48055 0.48320 0.49922 0.50215 0.51062 Eigenvalues --- 0.52213 0.53461 0.54697 0.55505 0.58920 Eigenvalues --- 0.62426 0.63211 1.22616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-6.98434205D-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= 1.07355876D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000242 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 3.31933 -0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 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 0.000002 0.000004 YES Predicted change in Energy=-4.739623D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463333 2.590222 2 9 0 -3.559236 -1.032241 1.725580 3 9 0 -6.951385 -0.992167 -1.509285 4 8 0 -0.808943 0.390010 -1.203143 5 7 0 -2.248180 1.997367 0.860093 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025975 2.787794 -0.225279 8 7 0 -3.928461 3.412569 0.843223 9 7 0 8.788624 0.601333 -1.730258 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504852 0.246832 12 6 0 -1.420193 0.829670 1.081703 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975011 15 6 0 0.514968 -1.314130 0.856838 16 6 0 -3.938973 -0.816878 0.439992 17 6 0 -3.441784 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130731 20 6 0 -4.769498 -0.370993 -2.151256 21 6 0 -3.388888 2.375585 1.466478 22 6 0 2.413390 -1.098335 2.367220 23 6 0 -5.663614 -0.796056 -1.180322 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062771 3.616442 -0.179610 26 6 0 5.137467 -0.439738 1.264466 27 6 0 4.124790 -0.398465 -0.927107 28 6 0 6.368048 -0.137393 0.709301 29 6 0 5.351211 -0.096010 -1.494298 30 6 0 6.486147 0.037159 -0.679482 31 6 0 7.750336 0.347189 -1.256326 32 1 0 -1.484368 -1.973052 1.002713 33 1 0 -0.378954 1.148511 1.184841 34 1 0 -1.743000 0.371847 2.017645 35 1 0 -0.114834 -1.967037 -1.734305 36 1 0 -1.749477 -2.572389 -1.408166 37 1 0 -0.344341 -3.385411 -0.699416 38 1 0 -1.062431 1.327940 -1.271247 39 1 0 -2.720119 0.155201 -2.527648 40 1 0 -5.976211 -1.355164 0.885323 41 1 0 -5.111554 -0.201554 -3.165474 42 1 0 -3.769935 1.876584 2.347005 43 1 0 3.086804 -1.061550 3.211687 44 1 0 -3.185819 4.400341 -0.913682 45 1 0 5.065971 -0.571317 2.339736 46 1 0 3.243804 -0.501675 -1.551119 47 1 0 7.244011 -0.034489 1.340908 48 1 0 5.441027 0.039106 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422814 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055693 2.985288 0.000000 6 N 2.573682 5.379541 8.719003 3.124943 4.937533 7 N 5.808851 4.555152 6.340067 2.861250 1.360949 8 N 6.984107 4.546561 5.837300 4.801549 2.196913 9 N 9.350947 12.925983 15.822009 9.614354 11.422341 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386236 3.822953 12 C 3.503231 2.908057 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376087 2.812892 5.003904 15 C 1.756516 4.175322 7.838918 2.983346 4.312889 16 C 5.204932 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754826 3.624875 18 C 2.543710 6.285948 9.968466 4.345193 5.724409 19 C 6.526275 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357672 4.142950 4.586327 21 C 5.760773 3.421905 5.734833 4.210166 1.346093 22 C 1.710956 6.007356 10.135954 5.034490 5.795259 23 C 7.475526 3.595616 1.343514 4.997510 4.861245 24 C 3.976589 7.673166 11.129759 5.174542 6.764820 25 C 6.932887 5.048414 6.174839 4.066598 2.089484 26 C 4.689985 8.729051 12.415282 6.491330 7.787861 27 C 4.984894 8.153691 11.107343 5.003959 7.039093 28 C 6.064859 10.019208 13.529969 7.446126 8.878024 29 C 6.297766 9.520516 12.335202 6.186153 8.226551 30 C 6.765227 10.384491 13.502420 7.322367 9.083015 31 C 8.184376 11.777139 14.764772 8.559552 10.352422 32 H 2.793324 2.390134 6.095945 3.302432 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436384 3.353546 2.058507 35 H 4.440150 4.970770 6.909373 2.513880 5.196015 36 H 4.847509 3.932893 5.437570 3.114875 5.126048 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100158 4.559108 6.333983 0.973964 2.529178 39 H 6.395385 4.494895 4.500793 2.337101 3.884983 40 H 6.946316 2.579163 2.610915 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765832 5.407343 42 H 5.630735 2.981916 5.763882 4.856020 2.131017 43 H 2.444739 6.810230 11.093135 6.064206 6.583998 44 H 7.886949 6.051288 6.604043 4.670769 3.130452 45 H 4.407689 8.659321 12.625725 6.927536 7.892039 46 H 4.925533 7.569650 10.207067 4.164246 6.497772 47 H 6.759201 10.856041 14.510343 8.455913 9.719121 48 H 7.127218 10.028922 12.480156 6.406679 8.643152 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619681 11.135579 13.275923 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652324 2.430931 3.608275 10.591469 1.545994 13 C 4.679385 3.327900 4.134499 11.881994 1.529524 14 C 2.976088 5.405381 6.876974 10.040333 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547014 4.134707 4.248638 12.988958 2.566930 17 C 5.484115 3.634068 4.472934 12.254993 2.548076 18 C 1.377707 6.113934 7.898170 6.863909 4.426150 19 C 6.871680 5.021774 4.692794 14.276932 3.859007 20 C 6.819275 4.605892 4.897917 13.599460 3.841158 21 C 6.169117 2.211219 1.324735 12.714515 3.513282 22 C 2.318429 6.444456 7.930315 7.766712 4.747157 23 C 7.395596 5.195046 4.981769 14.530049 4.325591 24 C 2.451993 6.931051 8.879271 5.400051 5.563462 25 C 6.589832 1.328040 1.355423 12.326839 4.068479 26 C 3.742156 7.996950 9.859451 4.835613 6.806832 27 C 2.835486 6.962522 9.083662 4.836941 5.711501 28 C 4.878230 8.938108 10.892120 3.515160 7.933164 29 C 4.220057 8.021821 10.192471 3.515362 7.011796 30 C 5.078022 8.957037 11.053329 2.593033 8.031028 31 C 6.468525 10.128962 12.255569 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100754 2.718155 4.223939 9.635440 2.160940 34 H 4.053849 3.308714 3.924474 11.180991 2.202421 35 H 2.748632 5.342101 7.080083 9.266505 2.814870 36 H 4.022579 5.496110 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018374 3.494471 38 H 3.844709 2.038048 4.126838 9.888475 1.933413 39 H 5.241818 3.565569 4.840797 11.544957 2.714132 40 H 7.613263 5.831115 5.189059 15.121822 4.720515 41 H 7.551187 5.205933 5.525509 13.997122 4.713092 42 H 6.470543 3.238572 2.155398 13.265283 3.897932 43 H 3.361379 7.264344 8.651088 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589144 4.909543 45 H 4.100724 8.255824 9.950413 5.638981 7.042294 46 H 2.457601 6.352088 8.514433 5.656302 4.991692 47 H 5.844516 9.815848 11.702737 3.496021 8.886747 48 H 4.851997 8.294296 10.526044 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076876 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588756 4.893768 18 C 3.667446 4.456022 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849725 5.839963 20 C 4.738199 4.807438 2.440928 4.651969 6.153350 21 C 4.798408 2.532521 3.406628 5.984235 5.406084 22 C 3.907445 4.479522 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168727 6.526354 24 C 4.931253 5.629300 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503670 6.179400 26 C 6.159634 6.681894 8.310134 6.608632 4.722099 27 C 5.223539 6.024157 7.124954 5.282937 4.129372 28 C 7.354531 7.856882 9.433623 7.668510 5.972019 29 C 6.587098 7.303738 8.403613 6.555107 5.513701 30 C 7.547082 8.138800 9.484078 7.653672 6.311991 31 C 8.918645 9.476169 10.789513 8.949959 7.718548 32 H 1.096073 2.804569 2.641997 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895445 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738383 3.895141 2.130899 3.585316 4.907083 40 H 5.174514 5.056616 3.427929 5.639416 6.491371 41 H 5.617772 5.720846 3.426245 5.351356 7.005324 42 H 4.940577 2.866759 3.709312 6.205279 5.546318 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753942 8.535219 6.950274 4.843799 46 H 4.576506 5.518795 6.321876 4.472743 3.728925 47 H 8.292500 8.711050 10.397974 8.663970 6.866719 48 H 7.056636 7.811198 8.691443 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785303 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398247 4.132817 6.915236 4.112019 4.747396 22 C 6.644241 7.238613 1.376670 8.005041 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779130 1.463986 9.284299 9.147340 25 C 4.561355 4.133157 7.410138 5.151625 4.764446 26 C 9.121609 9.109676 2.503674 10.488017 10.479496 27 C 8.189524 7.618626 2.481668 9.477545 8.978176 28 C 10.332904 10.122517 3.772718 11.688856 11.501403 29 C 9.516757 8.798197 3.758762 10.787560 10.145736 30 C 10.519778 9.991709 4.270894 11.834503 11.358796 31 C 11.868972 11.216736 5.694624 13.168425 12.572308 32 H 2.771007 3.854334 4.307780 4.000757 4.827649 33 H 4.134161 4.467380 3.689339 5.458064 5.719730 34 H 2.953701 4.202042 4.712419 4.239624 5.204924 35 H 4.546919 3.780461 4.080559 5.564570 4.938330 36 H 3.360267 2.960922 5.333394 4.143557 3.810361 37 H 4.562564 4.593470 4.286898 5.526246 5.547663 38 H 3.975308 2.859803 4.931767 5.023495 4.171706 39 H 3.352227 1.084795 6.559274 3.870277 2.149071 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884218 3.401755 1.083674 42 H 3.304544 4.625573 7.149603 3.949611 5.126898 43 H 7.556700 8.270395 2.221127 8.909115 9.537270 44 H 5.442338 4.662469 8.145648 5.907557 5.177379 45 H 9.206430 9.464175 2.733837 10.581693 10.814138 46 H 7.460305 6.697842 2.672941 8.696706 8.036805 47 H 11.246463 11.135027 4.648315 12.614023 12.515305 48 H 9.887339 8.919509 4.628504 11.099325 10.227213 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715849 8.826914 0.000000 24 C 8.015675 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234157 0.000000 26 C 8.981401 3.011713 11.080041 1.404342 9.261849 27 C 8.359423 3.777737 9.799747 1.403848 8.266756 28 C 10.103770 4.394477 12.196942 2.426249 10.189297 29 C 9.553236 4.954470 11.041514 2.426297 9.290092 30 C 10.372545 5.211439 12.188592 2.807018 10.209945 31 C 11.645186 6.610796 13.462795 4.230760 11.347714 32 H 4.770001 4.221318 4.859738 5.680579 5.927198 33 H 3.262626 3.774059 6.107615 4.757474 3.892978 34 H 2.650980 4.422580 5.192514 6.020992 4.134867 35 H 6.310531 4.895821 5.697987 4.861720 6.502511 36 H 5.952620 5.809977 4.304386 6.361606 6.444821 37 H 6.866544 4.715936 5.935545 5.297396 7.529010 38 H 3.742338 5.586285 5.068581 5.674461 3.229593 39 H 4.618484 7.203054 3.374069 7.385818 4.196532 40 H 4.577169 8.523343 2.162685 10.010631 5.859956 41 H 5.573527 9.382947 2.144536 9.808627 5.262128 42 H 1.081447 6.861782 4.813633 8.359139 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438115 44 H 3.131458 8.505933 5.763082 8.844124 1.080972 45 H 8.996190 2.704569 11.294482 2.164001 9.484771 46 H 7.834354 4.049564 8.919991 2.147520 7.655900 47 H 10.903337 5.051731 13.173587 3.409847 11.039521 48 H 9.984786 5.899787 11.222014 3.410148 9.529524 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413937 1.404683 1.403473 0.000000 31 C 3.714934 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741061 5.209335 6.884891 6.446815 7.200029 34 H 6.968987 6.610288 8.231658 7.929721 8.666336 35 H 6.237944 4.591993 7.165652 5.782387 6.978711 36 H 7.689029 6.282068 8.735392 7.520615 8.669846 37 H 6.525645 5.380225 7.588825 6.625052 7.640023 38 H 6.927717 5.477788 7.828268 6.573598 7.680972 39 H 8.745041 7.051315 9.651850 8.141087 9.390686 40 H 11.157759 10.306813 12.405429 11.642962 12.637149 41 H 11.167969 9.505741 12.116074 10.595916 11.863549 42 H 9.267095 8.844339 10.465031 10.091682 10.850360 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871564 8.744925 10.700536 9.666188 10.613158 45 H 1.085648 3.404110 2.131200 3.873900 3.391582 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525654 3.316514 0.000000 34 H 10.042058 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711521 0.000000 36 H 9.939489 2.498364 4.737838 4.517161 1.773380 37 H 8.931196 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555719 3.492005 3.459659 39 H 10.549102 4.303485 4.500032 4.654179 3.452651 40 H 13.996527 4.535661 6.139005 4.710073 6.449231 41 H 13.014384 5.802453 6.568517 6.208113 5.489297 42 H 12.167156 4.674466 3.657795 2.545815 6.692554 43 H 6.610311 5.158102 4.583008 5.177584 5.960976 44 H 11.668117 6.869326 4.780866 5.186826 7.116732 45 H 4.580517 6.830771 5.825702 6.881525 6.736957 46 H 4.595249 5.571590 4.830421 6.194137 3.668963 47 H 2.673512 8.947458 7.715792 9.021611 8.206357 48 H 2.673172 8.046935 7.012826 8.528804 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962744 4.801908 0.000000 39 H 3.104051 4.639254 2.387842 0.000000 40 H 4.960545 6.192839 5.999590 4.952950 0.000000 41 H 4.473539 6.240569 4.724706 2.500612 4.299698 42 H 6.162541 6.978822 4.552289 5.275179 4.177124 43 H 6.856770 5.698229 6.559155 8.254744 9.361433 44 H 7.136284 8.290828 3.751837 4.565411 6.644437 45 H 8.031276 6.813740 7.362315 9.210996 11.165103 46 H 5.407508 4.681465 4.687161 6.078936 9.574621 47 H 9.740697 8.542523 8.813430 10.690444 13.293834 48 H 7.737331 6.977528 6.755382 8.162067 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422133 7.509672 0.000000 44 H 5.473249 4.164447 9.284219 0.000000 45 H 11.576963 9.168724 2.217595 10.168291 0.000000 46 H 8.515176 8.369230 4.798169 8.110249 4.296964 47 H 13.152771 11.223700 4.673012 11.555616 2.455545 48 H 10.572274 10.600292 6.336224 9.806962 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831495698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3536. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1357 387. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 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 -0.000000604 -0.000004473 -0.000002169 2 9 -0.000000416 -0.000003179 -0.000002505 3 9 0.000000387 0.000002259 -0.000003314 4 8 0.000000272 0.000001993 0.000000679 5 7 -0.000000304 -0.000001582 0.000003062 6 7 -0.000000069 -0.000000281 -0.000001202 7 7 -0.000000088 0.000000238 0.000004492 8 7 -0.000000403 -0.000001640 0.000005092 9 7 0.000000400 0.000003351 0.000003510 10 6 0.000000009 0.000000080 -0.000000463 11 6 0.000000002 -0.000000492 -0.000002617 12 6 -0.000000307 -0.000001972 0.000001275 13 6 0.000000101 0.000000662 -0.000001294 14 6 0.000000346 0.000001622 -0.000004174 15 6 -0.000000185 -0.000001524 -0.000001907 16 6 -0.000000022 -0.000000956 -0.000002233 17 6 0.000000483 0.000002895 -0.000000926 18 6 -0.000000254 -0.000001735 -0.000000629 19 6 0.000000008 -0.000000507 -0.000002894 20 6 0.000000606 0.000003486 -0.000001679 21 6 -0.000000495 -0.000002735 0.000003419 22 6 -0.000000597 -0.000004032 -0.000001029 23 6 0.000000315 0.000001759 -0.000002669 24 6 -0.000000075 -0.000000651 0.000000253 25 6 -0.000000116 0.000000108 0.000005726 26 6 -0.000000194 -0.000001975 0.000000756 27 6 0.000000268 0.000001771 0.000000510 28 6 -0.000000185 -0.000000969 0.000001441 29 6 0.000000557 0.000002825 0.000001492 30 6 0.000000226 0.000001441 0.000001935 31 6 0.000000071 0.000002428 0.000002920 32 1 -0.000000173 -0.000001837 -0.000003597 33 1 -0.000000364 -0.000002107 0.000002101 34 1 -0.000000553 -0.000003604 0.000000400 35 1 0.000000521 0.000002957 -0.000003229 36 1 0.000000472 0.000002325 -0.000004699 37 1 0.000000320 0.000001159 -0.000005746 38 1 0.000000256 0.000002115 0.000002225 39 1 0.000000621 0.000004212 -0.000000213 40 1 -0.000000194 -0.000001843 -0.000003670 41 1 0.000000815 0.000005214 -0.000001460 42 1 -0.000000712 -0.000004277 0.000002489 43 1 -0.000000784 -0.000005456 -0.000000831 44 1 0.000000030 0.000001396 0.000007010 45 1 -0.000000596 -0.000003859 0.000000526 46 1 0.000000376 0.000002784 0.000000155 47 1 -0.000000409 -0.000002038 0.000001988 48 1 0.000000636 0.000004641 0.000001694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007010 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000028 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 67 Trust test= 0.00D+00 RLast= 6.36D-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 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00218 0.00288 0.00480 0.00535 Eigenvalues --- 0.00556 0.00988 0.01327 0.01471 0.01507 Eigenvalues --- 0.01527 0.01805 0.01901 0.02032 0.02043 Eigenvalues --- 0.02116 0.02122 0.02133 0.02156 0.02171 Eigenvalues --- 0.02176 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02281 0.02362 Eigenvalues --- 0.02392 0.02468 0.02874 0.03894 0.04041 Eigenvalues --- 0.04671 0.04883 0.05061 0.05471 0.05636 Eigenvalues --- 0.05676 0.05915 0.06232 0.06337 0.07038 Eigenvalues --- 0.07824 0.08217 0.08323 0.09297 0.12382 Eigenvalues --- 0.14631 0.15727 0.15866 0.15990 0.16000 Eigenvalues --- 0.16004 0.16005 0.16008 0.16012 0.16036 Eigenvalues --- 0.16050 0.16077 0.16117 0.16341 0.17379 Eigenvalues --- 0.17625 0.19420 0.19583 0.21345 0.22002 Eigenvalues --- 0.22566 0.23045 0.23404 0.23452 0.23845 Eigenvalues --- 0.24180 0.24308 0.24730 0.24952 0.24991 Eigenvalues --- 0.25070 0.25273 0.25744 0.26046 0.27215 Eigenvalues --- 0.27541 0.28666 0.29460 0.30362 0.30871 Eigenvalues --- 0.32288 0.33255 0.33822 0.34362 0.34401 Eigenvalues --- 0.34510 0.34561 0.34637 0.34824 0.35342 Eigenvalues --- 0.35379 0.35483 0.35487 0.35564 0.35657 Eigenvalues --- 0.35671 0.35814 0.35979 0.36064 0.36668 Eigenvalues --- 0.36921 0.41578 0.42250 0.42431 0.42598 Eigenvalues --- 0.43240 0.44050 0.45223 0.45324 0.45853 Eigenvalues --- 0.46764 0.47106 0.47191 0.47393 0.47705 Eigenvalues --- 0.48052 0.48316 0.49942 0.50183 0.51054 Eigenvalues --- 0.52212 0.53465 0.54704 0.55532 0.58910 Eigenvalues --- 0.62421 0.63209 1.22650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.83077138D-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= 1.07328559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000244 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 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-0.00000 -0.00000 3.14012 D102 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D103 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D106 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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=-3.359343D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559238 -1.032240 1.725579 3 9 0 -6.951384 -0.992167 -1.509290 4 8 0 -0.808942 0.390012 -1.203141 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787794 -0.225276 8 7 0 -3.928464 3.412568 0.843226 9 7 0 8.788624 0.601330 -1.730260 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246834 12 6 0 -1.420194 0.829670 1.081705 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975009 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439990 17 6 0 -3.441782 -0.172457 -1.786961 18 6 0 2.686996 -0.897977 1.032972 19 6 0 -5.272551 -1.026810 0.130729 20 6 0 -4.769495 -0.370993 -2.151259 21 6 0 -3.388890 2.375583 1.466479 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180325 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179607 26 6 0 5.137467 -0.439735 1.264465 27 6 0 4.124790 -0.398468 -0.927108 28 6 0 6.368048 -0.137392 0.709299 29 6 0 5.351212 -0.096014 -1.494300 30 6 0 6.486147 0.037158 -0.679484 31 6 0 7.750336 0.347186 -1.256328 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378955 1.148512 1.184843 34 1 0 -1.743002 0.371846 2.017646 35 1 0 -0.114834 -1.967037 -1.734304 36 1 0 -1.749477 -2.572388 -1.408164 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327941 -1.271245 39 1 0 -2.720116 0.155201 -2.527648 40 1 0 -5.976212 -1.355164 0.885319 41 1 0 -5.111550 -0.201554 -3.165477 42 1 0 -3.769937 1.876581 2.347006 43 1 0 3.086805 -1.061547 3.211687 44 1 0 -3.185821 4.400342 -0.913678 45 1 0 5.065971 -0.571312 2.339736 46 1 0 3.243804 -0.501679 -1.551120 47 1 0 7.244011 -0.034486 1.340907 48 1 0 5.441028 0.039100 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412690 6.055692 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937534 7 N 5.808850 4.555150 6.340066 2.861251 1.360949 8 N 6.984106 4.546558 5.837299 4.801550 2.196913 9 N 9.350947 12.925984 15.822007 9.614353 11.422344 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405712 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376086 2.812892 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285950 9.968466 4.345192 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760772 3.421902 5.734833 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034488 5.795259 23 C 7.475527 3.595616 1.343515 4.997510 4.861244 24 C 3.976589 7.673169 11.129759 5.174541 6.764822 25 C 6.932885 5.048411 6.174838 4.066599 2.089484 26 C 4.689985 8.729053 12.415282 6.491329 7.787862 27 C 4.984894 8.153693 11.107342 5.003959 7.039097 28 C 6.064859 10.019211 13.529968 7.446124 8.878026 29 C 6.297766 9.520518 12.335201 6.186153 8.226555 30 C 6.765227 10.384493 13.502419 7.322366 9.083018 31 C 8.184376 11.777141 14.764770 8.559551 10.352425 32 H 2.793325 2.390135 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909371 2.513881 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126048 37 H 3.965921 4.664072 7.073649 3.837108 5.918696 38 H 5.100157 4.559107 6.333982 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946318 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630735 2.981913 5.763882 4.856020 2.131017 43 H 2.444739 6.810232 11.093136 6.064205 6.583997 44 H 7.886947 6.051286 6.604042 4.670770 3.130451 45 H 4.407689 8.659323 12.625725 6.927534 7.892039 46 H 4.925533 7.569652 10.207065 4.164247 6.497776 47 H 6.759201 10.856043 14.510342 8.455911 9.719122 48 H 7.127218 10.028924 12.480154 6.406680 8.643157 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135582 13.275926 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835595 10.055905 1.558427 12 C 3.652325 2.430931 3.608275 10.591471 1.545994 13 C 4.679384 3.327900 4.134499 11.881994 1.529524 14 C 2.976087 5.405382 6.876974 10.040332 2.541309 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484113 3.634068 4.472935 12.254990 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426149 19 C 6.871680 5.021772 4.692792 14.276931 3.859007 20 C 6.819273 4.605892 4.897918 13.599458 3.841158 21 C 6.169119 2.211219 1.324735 12.714518 3.513282 22 C 2.318429 6.444455 7.930315 7.766711 4.747156 23 C 7.395596 5.195046 4.981768 14.530047 4.325591 24 C 2.451993 6.931053 8.879273 5.400050 5.563462 25 C 6.589833 1.328040 1.355423 12.326842 4.068480 26 C 3.742156 7.996950 9.859452 4.835612 6.806832 27 C 2.835486 6.962526 9.083666 4.836941 5.711502 28 C 4.878231 8.938109 10.892122 3.515160 7.933164 29 C 4.220057 8.021825 10.192476 3.515361 7.011797 30 C 5.078022 8.957040 11.053333 2.593033 8.031029 31 C 6.468525 10.128965 12.255573 1.169291 9.356526 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100756 2.718155 4.223939 9.635442 2.160940 34 H 4.053850 3.308713 3.924474 11.180993 2.202421 35 H 2.748632 5.342102 7.080083 9.266504 2.814870 36 H 4.022578 5.496111 6.755475 11.010350 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844708 2.038049 4.126839 9.888475 1.933413 39 H 5.241816 3.565570 4.840799 11.544953 2.714131 40 H 7.613263 5.831113 5.189056 15.121822 4.720515 41 H 7.551185 5.205934 5.525510 13.997118 4.713092 42 H 6.470544 3.238572 2.155398 13.265287 3.897932 43 H 3.361379 7.264344 8.651088 7.726496 5.755019 44 H 7.319445 2.102247 2.148005 12.589148 4.909543 45 H 4.100725 8.255823 9.950413 5.638981 7.042293 46 H 2.457602 6.352093 8.514438 5.656302 4.991694 47 H 5.844516 9.815848 11.702738 3.496020 8.886747 48 H 4.851997 8.294301 10.526050 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406628 5.984234 5.406084 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681895 8.310133 6.608632 4.722099 27 C 5.223539 6.024160 7.124954 5.282936 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972019 29 C 6.587098 7.303741 8.403613 6.555106 5.513702 30 C 7.547082 8.138802 9.484078 7.653671 6.311991 31 C 8.918645 9.476171 10.789512 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852355 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228696 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001424 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617772 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866758 3.709311 6.205278 5.546318 43 H 4.943032 5.331658 7.141329 5.843195 3.496206 44 H 6.457935 4.455186 4.811632 7.233168 7.034610 45 H 6.338191 6.753942 8.535219 6.950275 4.843799 46 H 4.576507 5.518798 6.321876 4.472742 3.728925 47 H 8.292500 8.711051 10.397973 8.663970 6.866719 48 H 7.056636 7.811201 8.691443 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132818 6.915237 4.112018 4.747397 22 C 6.644242 7.238612 1.376670 8.005043 8.517013 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561353 4.133158 7.410139 5.151623 4.764446 26 C 9.121610 9.109674 2.503675 10.488017 10.479494 27 C 8.189524 7.618625 2.481668 9.477545 8.978174 28 C 10.332905 10.122515 3.772718 11.688856 11.501401 29 C 9.516757 8.798195 3.758763 10.787560 10.145734 30 C 10.519778 9.991707 4.270894 11.834503 11.358793 31 C 11.868972 11.216733 5.694624 13.168424 12.572305 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953702 4.202042 4.712421 4.239625 5.204925 35 H 4.546918 3.780459 4.080558 5.564568 4.938327 36 H 3.360266 2.960920 5.333394 4.143556 3.810359 37 H 4.562563 4.593469 4.286898 5.526245 5.547662 38 H 3.975307 2.859802 4.931767 5.023495 4.171705 39 H 3.352227 1.084794 6.559272 3.870277 2.149071 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304542 4.625573 7.149604 3.949609 5.126899 43 H 7.556701 8.270394 2.221127 8.909116 9.537270 44 H 5.442336 4.662470 8.145649 5.907555 5.177380 45 H 9.206431 9.464173 2.733837 10.581694 10.814137 46 H 7.460306 6.697841 2.672942 8.696706 8.036804 47 H 11.246463 11.135024 4.648315 12.614023 12.515302 48 H 9.887340 8.919508 4.628504 11.099325 10.227211 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715849 8.826915 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234159 0.000000 26 C 8.981403 3.011713 11.080040 1.404342 9.261850 27 C 8.359426 3.777738 9.799746 1.403848 8.266760 28 C 10.103772 4.394477 12.196941 2.426249 10.189299 29 C 9.553240 4.954470 11.041513 2.426297 9.290096 30 C 10.372548 5.211439 12.188591 2.807018 10.209948 31 C 11.645189 6.610796 13.462793 4.230759 11.347718 32 H 4.770000 4.221318 4.859739 5.680580 5.927198 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422581 5.192515 6.020994 4.134866 35 H 6.310531 4.895821 5.697985 4.861719 6.502512 36 H 5.952619 5.809977 4.304384 6.361606 6.444821 37 H 6.866543 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586284 5.068580 5.674461 3.229595 39 H 4.618486 7.203052 3.374069 7.385816 4.196534 40 H 4.577167 8.523345 2.162685 10.010632 5.859954 41 H 5.573528 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861783 4.813633 8.359141 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844126 1.080972 45 H 8.996191 2.704569 11.294481 2.164001 9.484770 46 H 7.834359 4.049564 8.919990 2.147520 7.655905 47 H 10.903339 5.051732 13.173586 3.409847 11.039522 48 H 9.984791 5.899787 11.222013 3.410148 9.529530 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741062 5.209339 6.884893 6.446819 7.200032 34 H 6.968989 6.610291 8.231660 7.929724 8.666338 35 H 6.237944 4.591992 7.165651 5.782386 6.978710 36 H 7.689029 6.282067 8.735392 7.520614 8.669845 37 H 6.525645 5.380223 7.588825 6.625051 7.640022 38 H 6.927716 5.477790 7.828267 6.573600 7.680972 39 H 8.745038 7.051313 9.651847 8.141084 9.390683 40 H 11.157761 10.306813 12.405430 11.642963 12.637150 41 H 11.167967 9.505738 12.116071 10.595913 11.863546 42 H 9.267096 8.844343 10.465033 10.091686 10.850364 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871565 8.744930 10.700537 9.666192 10.613161 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525657 3.316513 0.000000 34 H 10.042061 2.568175 1.776905 0.000000 35 H 8.212490 3.060543 4.277596 4.711521 0.000000 36 H 9.939488 2.498364 4.737839 4.517160 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555720 3.492005 3.459659 39 H 10.549098 4.303485 4.500032 4.654180 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014380 5.802454 6.568517 6.208113 5.489294 42 H 12.167159 4.674464 3.657795 2.545815 6.692553 43 H 6.610311 5.158103 4.583007 5.177585 5.960976 44 H 11.668120 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825702 6.881526 6.736957 46 H 4.595248 5.571590 4.830426 6.194140 3.668962 47 H 2.673512 8.947458 7.715793 9.021612 8.206356 48 H 2.673172 8.046935 7.012831 8.528807 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639253 2.387841 0.000000 40 H 4.960543 6.192838 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500612 4.299698 42 H 6.162539 6.978821 4.552290 5.275180 4.177122 43 H 6.856770 5.698230 6.559154 8.254743 9.361436 44 H 7.136285 8.290829 3.751838 4.565413 6.644435 45 H 8.031276 6.813741 7.362313 9.210993 11.165104 46 H 5.407507 4.681462 4.687163 6.078934 9.574621 47 H 9.740697 8.542523 8.813429 10.690441 13.293835 48 H 7.737330 6.977526 6.755385 8.162064 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422132 7.509673 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576961 9.168725 2.217595 10.168290 0.000000 46 H 8.515173 8.369234 4.798170 8.110254 4.296964 47 H 13.152768 11.223702 4.673012 11.555616 2.455545 48 H 10.572271 10.600296 6.336224 9.806968 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831729313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2632 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2726 1985. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 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 -0.000000606 -0.000004492 -0.000002129 2 9 -0.000000409 -0.000003191 -0.000002496 3 9 0.000000416 0.000002263 -0.000003303 4 8 0.000000276 0.000002036 0.000000678 5 7 -0.000000316 -0.000001659 0.000003074 6 7 -0.000000003 -0.000000335 -0.000001169 7 7 -0.000000081 0.000000290 0.000004518 8 7 -0.000000361 -0.000001683 0.000005082 9 7 0.000000372 0.000003342 0.000003533 10 6 0.000000011 0.000000088 -0.000000452 11 6 -0.000000008 -0.000000504 -0.000002622 12 6 -0.000000337 -0.000001982 0.000001274 13 6 0.000000111 0.000000676 -0.000001241 14 6 0.000000345 0.000001611 -0.000004169 15 6 -0.000000162 -0.000001479 -0.000001934 16 6 -0.000000058 -0.000000966 -0.000002242 17 6 0.000000455 0.000002899 -0.000000970 18 6 -0.000000241 -0.000001684 -0.000000648 19 6 -0.000000007 -0.000000504 -0.000002918 20 6 0.000000578 0.000003477 -0.000001668 21 6 -0.000000497 -0.000002726 0.000003480 22 6 -0.000000566 -0.000004031 -0.000001088 23 6 0.000000325 0.000001755 -0.000002648 24 6 -0.000000105 -0.000000655 0.000000263 25 6 -0.000000133 0.000000150 0.000005644 26 6 -0.000000328 -0.000001999 0.000000774 27 6 0.000000200 0.000001742 0.000000580 28 6 -0.000000215 -0.000000991 0.000001676 29 6 0.000000332 0.000002783 0.000001371 30 6 0.000000118 0.000001417 0.000001986 31 6 0.000000481 0.000002531 0.000002701 32 1 -0.000000185 -0.000001841 -0.000003595 33 1 -0.000000371 -0.000002098 0.000002091 34 1 -0.000000543 -0.000003612 0.000000399 35 1 0.000000526 0.000002962 -0.000003232 36 1 0.000000472 0.000002322 -0.000004699 37 1 0.000000323 0.000001158 -0.000005746 38 1 0.000000268 0.000002108 0.000002232 39 1 0.000000626 0.000004213 -0.000000227 40 1 -0.000000182 -0.000001838 -0.000003680 41 1 0.000000809 0.000005214 -0.000001464 42 1 -0.000000698 -0.000004267 0.000002483 43 1 -0.000000790 -0.000005460 -0.000000842 44 1 0.000000027 0.000001404 0.000006997 45 1 -0.000000592 -0.000003862 0.000000512 46 1 0.000000410 0.000002795 0.000000171 47 1 -0.000000338 -0.000002032 0.000002015 48 1 0.000000653 0.000004656 0.000001648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006997 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000016 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 68 Trust test= 0.00D+00 RLast= 5.82D-06 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 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00288 0.00480 0.00535 Eigenvalues --- 0.00555 0.00988 0.01327 0.01472 0.01507 Eigenvalues --- 0.01526 0.01805 0.01901 0.02032 0.02043 Eigenvalues --- 0.02116 0.02123 0.02132 0.02157 0.02171 Eigenvalues --- 0.02176 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02281 0.02360 Eigenvalues --- 0.02392 0.02469 0.02876 0.03895 0.04041 Eigenvalues --- 0.04674 0.04885 0.05061 0.05471 0.05636 Eigenvalues --- 0.05676 0.05914 0.06233 0.06343 0.07039 Eigenvalues --- 0.07827 0.08221 0.08324 0.09296 0.12382 Eigenvalues --- 0.14636 0.15728 0.15862 0.15990 0.16000 Eigenvalues --- 0.16003 0.16005 0.16009 0.16011 0.16036 Eigenvalues --- 0.16050 0.16078 0.16117 0.16342 0.17382 Eigenvalues --- 0.17628 0.19421 0.19588 0.21323 0.22001 Eigenvalues --- 0.22566 0.23046 0.23403 0.23450 0.23842 Eigenvalues --- 0.24180 0.24313 0.24728 0.24950 0.24991 Eigenvalues --- 0.25072 0.25270 0.25750 0.26046 0.27220 Eigenvalues --- 0.27532 0.28698 0.29464 0.30366 0.30879 Eigenvalues --- 0.32290 0.33250 0.33823 0.34362 0.34398 Eigenvalues --- 0.34511 0.34561 0.34635 0.34823 0.35340 Eigenvalues --- 0.35381 0.35479 0.35492 0.35562 0.35656 Eigenvalues --- 0.35678 0.35812 0.35980 0.36063 0.36666 Eigenvalues --- 0.36941 0.41582 0.42256 0.42507 0.42611 Eigenvalues --- 0.43270 0.44050 0.45228 0.45307 0.45824 Eigenvalues --- 0.46756 0.47076 0.47191 0.47388 0.47695 Eigenvalues --- 0.48043 0.48299 0.49905 0.50206 0.51072 Eigenvalues --- 0.52209 0.53474 0.54702 0.55522 0.58916 Eigenvalues --- 0.62435 0.63207 1.22677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.66538661D-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= 1.07377967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000226 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 -0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A22 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A26 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 -0.00000 0.00000 -0.00000 -0.00000 2.14108 A28 2.11251 0.00000 0.00000 0.00000 0.00000 2.11251 A29 2.02955 -0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A32 1.92747 0.00000 0.00000 -0.00000 -0.00000 1.92747 A33 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 -0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 -0.00000 0.00000 -0.00000 -0.00000 2.04509 A41 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A42 2.13349 0.00000 0.00000 0.00000 0.00000 2.13349 A43 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 A44 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 2.00094 0.00000 0.00000 0.00000 0.00000 2.00094 A46 2.08128 -0.00000 0.00000 -0.00000 -0.00000 2.08128 A47 2.20096 -0.00000 0.00000 -0.00000 -0.00000 2.20096 A48 2.04563 -0.00000 0.00000 -0.00000 -0.00000 2.04563 A49 2.11310 0.00000 0.00000 0.00000 0.00000 2.11310 A50 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A53 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A54 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A55 2.13616 0.00000 0.00000 0.00000 0.00000 2.13616 A56 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A58 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A59 2.25044 -0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A62 2.13043 -0.00000 0.00000 -0.00000 -0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 -0.00000 0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 0.00000 0.00000 0.00000 0.00000 2.15176 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A71 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A72 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A73 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A74 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A75 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A76 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A77 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A78 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A79 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A80 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A81 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14171 A85 3.14211 0.00000 0.00000 -0.00000 -0.00000 3.14211 D1 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D2 -3.12823 -0.00000 0.00000 -0.00000 -0.00000 -3.12823 D3 -0.00655 0.00000 0.00000 0.00000 0.00000 -0.00655 D4 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D5 -2.87460 0.00000 0.00000 0.00000 0.00000 -2.87460 D6 -0.79951 0.00000 0.00000 0.00000 0.00000 -0.79951 D7 1.32431 0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.00384 -0.00000 0.00000 -0.00000 -0.00000 3.00384 D9 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D10 -1.03696 0.00000 0.00000 0.00000 0.00000 -1.03696 D11 1.04758 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-0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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=-1.525372D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463333 2.590223 2 9 0 -3.559236 -1.032241 1.725580 3 9 0 -6.951385 -0.992167 -1.509286 4 8 0 -0.808943 0.390010 -1.203142 5 7 0 -2.248180 1.997367 0.860093 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025975 2.787794 -0.225279 8 7 0 -3.928462 3.412569 0.843223 9 7 0 8.788624 0.601333 -1.730258 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504852 0.246833 12 6 0 -1.420194 0.829670 1.081703 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975010 15 6 0 0.514968 -1.314130 0.856838 16 6 0 -3.938973 -0.816878 0.439991 17 6 0 -3.441783 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130731 20 6 0 -4.769497 -0.370993 -2.151257 21 6 0 -3.388888 2.375585 1.466478 22 6 0 2.413390 -1.098334 2.367220 23 6 0 -5.663614 -0.796056 -1.180322 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062771 3.616442 -0.179610 26 6 0 5.137467 -0.439738 1.264466 27 6 0 4.124789 -0.398465 -0.927107 28 6 0 6.368048 -0.137394 0.709300 29 6 0 5.351211 -0.096010 -1.494299 30 6 0 6.486147 0.037159 -0.679483 31 6 0 7.750336 0.347189 -1.256326 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378955 1.148511 1.184841 34 1 0 -1.743001 0.371847 2.017645 35 1 0 -0.114834 -1.967038 -1.734305 36 1 0 -1.749477 -2.572389 -1.408165 37 1 0 -0.344341 -3.385411 -0.699415 38 1 0 -1.062431 1.327940 -1.271246 39 1 0 -2.720118 0.155201 -2.527648 40 1 0 -5.976211 -1.355164 0.885322 41 1 0 -5.111553 -0.201554 -3.165475 42 1 0 -3.769935 1.876584 2.347005 43 1 0 3.086805 -1.061549 3.211687 44 1 0 -3.185819 4.400341 -0.913681 45 1 0 5.065971 -0.571318 2.339736 46 1 0 3.243803 -0.501674 -1.551119 47 1 0 7.244012 -0.034490 1.340908 48 1 0 5.441027 0.039107 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422814 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055693 2.985288 0.000000 6 N 2.573682 5.379542 8.719003 3.124942 4.937533 7 N 5.808851 4.555152 6.340067 2.861250 1.360949 8 N 6.984107 4.546561 5.837300 4.801549 2.196913 9 N 9.350947 12.925983 15.822009 9.614354 11.422341 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908057 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376087 2.812892 5.003904 15 C 1.756516 4.175322 7.838918 2.983346 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754826 3.624875 18 C 2.543709 6.285948 9.968466 4.345193 5.724409 19 C 6.526275 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357672 4.142950 4.586327 21 C 5.760773 3.421905 5.734833 4.210166 1.346093 22 C 1.710956 6.007357 10.135955 5.034490 5.795260 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673167 11.129759 5.174542 6.764821 25 C 6.932886 5.048414 6.174839 4.066598 2.089484 26 C 4.689985 8.729052 12.415282 6.491330 7.787862 27 C 4.984894 8.153691 11.107342 5.003959 7.039093 28 C 6.064859 10.019209 13.529969 7.446126 8.878025 29 C 6.297766 9.520516 12.335202 6.186153 8.226551 30 C 6.765228 10.384492 13.502420 7.322367 9.083016 31 C 8.184376 11.777140 14.764771 8.559551 10.352422 32 H 2.793324 2.390134 6.095945 3.302432 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909373 2.513880 5.196015 36 H 4.847509 3.932892 5.437570 3.114875 5.126048 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100158 4.559107 6.333983 0.973964 2.529178 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946316 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765832 5.407343 42 H 5.630735 2.981916 5.763882 4.856020 2.131017 43 H 2.444739 6.810230 11.093136 6.064206 6.583998 44 H 7.886948 6.051288 6.604043 4.670769 3.130452 45 H 4.407689 8.659321 12.625725 6.927536 7.892040 46 H 4.925533 7.569650 10.207066 4.164245 6.497771 47 H 6.759201 10.856042 14.510343 8.455913 9.719122 48 H 7.127218 10.028922 12.480156 6.406678 8.643152 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619681 11.135579 13.275923 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652324 2.430931 3.608275 10.591469 1.545994 13 C 4.679385 3.327900 4.134499 11.881994 1.529524 14 C 2.976087 5.405381 6.876974 10.040333 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547014 4.134707 4.248638 12.988958 2.566929 17 C 5.484114 3.634068 4.472934 12.254992 2.548076 18 C 1.377707 6.113934 7.898170 6.863909 4.426150 19 C 6.871680 5.021773 4.692794 14.276932 3.859007 20 C 6.819274 4.605891 4.897917 13.599460 3.841158 21 C 6.169118 2.211219 1.324735 12.714515 3.513283 22 C 2.318429 6.444455 7.930315 7.766712 4.747157 23 C 7.395596 5.195046 4.981769 14.530048 4.325591 24 C 2.451993 6.931051 8.879271 5.400051 5.563462 25 C 6.589832 1.328040 1.355423 12.326839 4.068480 26 C 3.742156 7.996950 9.859452 4.835612 6.806833 27 C 2.835486 6.962522 9.083661 4.836941 5.711501 28 C 4.878230 8.938109 10.892120 3.515160 7.933164 29 C 4.220057 8.021821 10.192471 3.515362 7.011796 30 C 5.078022 8.957037 11.053330 2.593033 8.031028 31 C 6.468525 10.128962 12.255570 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100754 2.718155 4.223939 9.635440 2.160940 34 H 4.053849 3.308714 3.924474 11.180991 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022579 5.496110 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018374 3.494471 38 H 3.844708 2.038048 4.126838 9.888474 1.933413 39 H 5.241818 3.565569 4.840797 11.544956 2.714131 40 H 7.613263 5.831115 5.189059 15.121822 4.720515 41 H 7.551186 5.205933 5.525509 13.997121 4.713092 42 H 6.470544 3.238572 2.155399 13.265284 3.897933 43 H 3.361379 7.264344 8.651088 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589144 4.909543 45 H 4.100725 8.255825 9.950414 5.638981 7.042294 46 H 2.457602 6.352088 8.514433 5.656302 4.991692 47 H 5.844516 9.815849 11.702738 3.496020 8.886748 48 H 4.851997 8.294296 10.526044 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588756 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807437 2.440928 4.651969 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168727 6.526354 24 C 4.931253 5.629300 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681895 8.310134 6.608632 4.722099 27 C 5.223539 6.024157 7.124954 5.282937 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972019 29 C 6.587098 7.303738 8.403613 6.555107 5.513702 30 C 7.547082 8.138800 9.484078 7.653672 6.311991 31 C 8.918645 9.476169 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641997 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895141 2.130899 3.585316 4.907083 40 H 5.174514 5.056616 3.427929 5.639416 6.491372 41 H 5.617772 5.720846 3.426245 5.351356 7.005324 42 H 4.940577 2.866759 3.709312 6.205279 5.546318 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753943 8.535219 6.950274 4.843799 46 H 4.576506 5.518795 6.321875 4.472743 3.728925 47 H 8.292500 8.711051 10.397974 8.663970 6.866719 48 H 7.056636 7.811198 8.691442 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398248 4.132817 6.915236 4.112020 4.747397 22 C 6.644241 7.238613 1.376670 8.005042 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147340 25 C 4.561355 4.133157 7.410138 5.151625 4.764446 26 C 9.121610 9.109675 2.503674 10.488017 10.479496 27 C 8.189523 7.618625 2.481668 9.477545 8.978175 28 C 10.332904 10.122516 3.772718 11.688856 11.501403 29 C 9.516756 8.798196 3.758763 10.787560 10.145735 30 C 10.519778 9.991709 4.270894 11.834503 11.358795 31 C 11.868972 11.216735 5.694624 13.168424 12.572307 32 H 2.771007 3.854334 4.307780 4.000757 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202042 4.712420 4.239624 5.204924 35 H 4.546919 3.780461 4.080558 5.564569 4.938329 36 H 3.360267 2.960922 5.333394 4.143557 3.810361 37 H 4.562563 4.593470 4.286898 5.526246 5.547663 38 H 3.975308 2.859803 4.931767 5.023496 4.171706 39 H 3.352227 1.084794 6.559274 3.870277 2.149071 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304544 4.625573 7.149603 3.949611 5.126898 43 H 7.556700 8.270394 2.221127 8.909115 9.537270 44 H 5.442338 4.662469 8.145648 5.907557 5.177379 45 H 9.206430 9.464175 2.733837 10.581693 10.814138 46 H 7.460305 6.697841 2.672942 8.696705 8.036804 47 H 11.246463 11.135026 4.648315 12.614023 12.515304 48 H 9.887339 8.919509 4.628504 11.099325 10.227212 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715850 8.826914 0.000000 24 C 8.015676 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234157 0.000000 26 C 8.981402 3.011713 11.080041 1.404342 9.261850 27 C 8.359423 3.777738 9.799747 1.403848 8.266756 28 C 10.103771 4.394477 12.196942 2.426249 10.189298 29 C 9.553236 4.954470 11.041514 2.426297 9.290092 30 C 10.372545 5.211439 12.188592 2.807018 10.209945 31 C 11.645186 6.610796 13.462795 4.230760 11.347714 32 H 4.770001 4.221318 4.859739 5.680580 5.927198 33 H 3.262626 3.774059 6.107615 4.757475 3.892978 34 H 2.650980 4.422580 5.192514 6.020993 4.134867 35 H 6.310531 4.895821 5.697987 4.861719 6.502511 36 H 5.952620 5.809977 4.304386 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529010 38 H 3.742338 5.586284 5.068581 5.674461 3.229593 39 H 4.618484 7.203054 3.374069 7.385818 4.196532 40 H 4.577169 8.523344 2.162685 10.010631 5.859956 41 H 5.573527 9.382947 2.144536 9.808626 5.262128 42 H 1.081447 6.861782 4.813633 8.359139 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438115 44 H 3.131458 8.505932 5.763082 8.844124 1.080972 45 H 8.996192 2.704569 11.294482 2.164001 9.484771 46 H 7.834354 4.049564 8.919990 2.147520 7.655899 47 H 10.903338 5.051732 13.173587 3.409847 11.039522 48 H 9.984786 5.899787 11.222013 3.410148 9.529524 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741061 5.209335 6.884892 6.446815 7.200030 34 H 6.968988 6.610288 8.231659 7.929722 8.666337 35 H 6.237943 4.591993 7.165651 5.782387 6.978711 36 H 7.689029 6.282068 8.735392 7.520615 8.669846 37 H 6.525645 5.380225 7.588825 6.625052 7.640023 38 H 6.927717 5.477788 7.828268 6.573598 7.680971 39 H 8.745040 7.051314 9.651850 8.141086 9.390685 40 H 11.157760 10.306813 12.405429 11.642962 12.637149 41 H 11.167969 9.505740 12.116073 10.595915 11.863548 42 H 9.267096 8.844339 10.465032 10.091683 10.850361 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871565 8.744925 10.700537 9.666187 10.613158 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525654 3.316514 0.000000 34 H 10.042059 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711521 0.000000 36 H 9.939489 2.498364 4.737838 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555719 3.492005 3.459659 39 H 10.549101 4.303485 4.500032 4.654179 3.452650 40 H 13.996527 4.535661 6.139005 4.710073 6.449230 41 H 13.014383 5.802453 6.568517 6.208113 5.489297 42 H 12.167157 4.674466 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583008 5.177585 5.960976 44 H 11.668117 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825703 6.881526 6.736957 46 H 4.595249 5.571590 4.830421 6.194137 3.668963 47 H 2.673512 8.947458 7.715793 9.021612 8.206356 48 H 2.673172 8.046935 7.012826 8.528804 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104051 4.639254 2.387842 0.000000 40 H 4.960544 6.192839 5.999590 4.952950 0.000000 41 H 4.473539 6.240569 4.724706 2.500612 4.299698 42 H 6.162541 6.978822 4.552289 5.275180 4.177124 43 H 6.856770 5.698229 6.559154 8.254744 9.361434 44 H 7.136284 8.290828 3.751837 4.565411 6.644437 45 H 8.031276 6.813739 7.362315 9.210996 11.165103 46 H 5.407508 4.681465 4.687160 6.078935 9.574620 47 H 9.740697 8.542522 8.813430 10.690444 13.293834 48 H 7.737331 6.977529 6.755382 8.162066 12.009007 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422133 7.509673 0.000000 44 H 5.473250 4.164447 9.284219 0.000000 45 H 11.576963 9.168725 2.217595 10.168292 0.000000 46 H 8.515174 8.369230 4.798170 8.110248 4.296964 47 H 13.152770 11.223701 4.673012 11.555616 2.455545 48 H 10.572273 10.600292 6.336224 9.806962 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831474919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2239 2043. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1353 250. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000611 -0.000004475 -0.000002169 2 9 -0.000000410 -0.000003171 -0.000002523 3 9 0.000000483 0.000002275 -0.000003296 4 8 0.000000285 0.000001981 0.000000649 5 7 -0.000000366 -0.000001584 0.000003096 6 7 -0.000000005 -0.000000279 -0.000001157 7 7 -0.000000061 0.000000197 0.000004538 8 7 -0.000000424 -0.000001654 0.000005130 9 7 0.000000421 0.000003357 0.000003491 10 6 0.000000074 0.000000102 -0.000000429 11 6 0.000000020 -0.000000504 -0.000002607 12 6 -0.000000333 -0.000001937 0.000001281 13 6 0.000000183 0.000000649 -0.000001172 14 6 0.000000357 0.000001619 -0.000004164 15 6 -0.000000221 -0.000001525 -0.000001902 16 6 -0.000000198 -0.000001012 -0.000002174 17 6 0.000000448 0.000002917 -0.000001049 18 6 -0.000000136 -0.000001707 -0.000000635 19 6 0.000000029 -0.000000477 -0.000003000 20 6 0.000000475 0.000003454 -0.000001661 21 6 -0.000000425 -0.000002774 0.000003397 22 6 -0.000000580 -0.000004020 -0.000001114 23 6 0.000000319 0.000001736 -0.000002570 24 6 -0.000000136 -0.000000647 0.000000112 25 6 -0.000000125 0.000000151 0.000005677 26 6 -0.000000514 -0.000002035 0.000000768 27 6 0.000000277 0.000001745 0.000000711 28 6 -0.000000150 -0.000000999 0.000001841 29 6 0.000000112 0.000002748 0.000001340 30 6 0.000000028 0.000001411 0.000001862 31 6 0.000000577 0.000002550 0.000002709 32 1 -0.000000183 -0.000001837 -0.000003598 33 1 -0.000000370 -0.000002119 0.000002094 34 1 -0.000000548 -0.000003603 0.000000389 35 1 0.000000525 0.000002962 -0.000003235 36 1 0.000000452 0.000002322 -0.000004707 37 1 0.000000318 0.000001161 -0.000005747 38 1 0.000000246 0.000002126 0.000002225 39 1 0.000000663 0.000004230 -0.000000249 40 1 -0.000000158 -0.000001829 -0.000003698 41 1 0.000000826 0.000005218 -0.000001467 42 1 -0.000000702 -0.000004261 0.000002467 43 1 -0.000000802 -0.000005458 -0.000000851 44 1 0.000000025 0.000001411 0.000006995 45 1 -0.000000559 -0.000003852 0.000000522 46 1 0.000000460 0.000002799 0.000000184 47 1 -0.000000278 -0.000002019 0.000002030 48 1 0.000000691 0.000004658 0.000001664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006995 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000035 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 69 Trust test= 0.00D+00 RLast= 5.95D-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 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00217 0.00289 0.00480 0.00536 Eigenvalues --- 0.00555 0.00988 0.01327 0.01472 0.01507 Eigenvalues --- 0.01526 0.01805 0.01901 0.02032 0.02043 Eigenvalues --- 0.02116 0.02122 0.02132 0.02157 0.02171 Eigenvalues --- 0.02176 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02281 0.02362 Eigenvalues --- 0.02392 0.02469 0.02875 0.03895 0.04047 Eigenvalues --- 0.04677 0.04885 0.05062 0.05472 0.05636 Eigenvalues --- 0.05676 0.05914 0.06238 0.06347 0.07039 Eigenvalues --- 0.07823 0.08226 0.08324 0.09297 0.12381 Eigenvalues --- 0.14630 0.15729 0.15860 0.15991 0.16000 Eigenvalues --- 0.16003 0.16005 0.16009 0.16012 0.16034 Eigenvalues --- 0.16051 0.16078 0.16118 0.16344 0.17383 Eigenvalues --- 0.17628 0.19420 0.19588 0.21331 0.22000 Eigenvalues --- 0.22566 0.23023 0.23405 0.23451 0.23848 Eigenvalues --- 0.24180 0.24312 0.24731 0.24951 0.24991 Eigenvalues --- 0.25074 0.25274 0.25750 0.26044 0.27225 Eigenvalues --- 0.27528 0.28691 0.29460 0.30365 0.30890 Eigenvalues --- 0.32287 0.33250 0.33824 0.34361 0.34408 Eigenvalues --- 0.34512 0.34561 0.34641 0.34823 0.35341 Eigenvalues --- 0.35380 0.35477 0.35504 0.35565 0.35658 Eigenvalues --- 0.35674 0.35811 0.35976 0.36063 0.36672 Eigenvalues --- 0.36933 0.41579 0.42259 0.42454 0.42651 Eigenvalues --- 0.43273 0.44064 0.45212 0.45304 0.45874 Eigenvalues --- 0.46753 0.47079 0.47216 0.47398 0.47705 Eigenvalues --- 0.48052 0.48293 0.49909 0.50237 0.51064 Eigenvalues --- 0.52204 0.53483 0.54706 0.55521 0.58917 Eigenvalues --- 0.62441 0.63198 1.22661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-7.34932169D-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= 1.07306510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000405 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.383350D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590222 2 9 0 -3.559238 -1.032241 1.725579 3 9 0 -6.951384 -0.992167 -1.509290 4 8 0 -0.808942 0.390013 -1.203141 5 7 0 -2.248182 1.997367 0.860096 6 7 0 1.598802 -1.026098 0.197810 7 7 0 -2.025977 2.787795 -0.225275 8 7 0 -3.928465 3.412567 0.843227 9 7 0 8.788625 0.601328 -1.730261 10 6 0 -1.522583 -0.148612 -0.111014 11 6 0 -0.843422 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081705 13 6 0 -2.986390 -0.387952 -0.484412 14 6 0 -0.758663 -2.413163 -0.975011 15 6 0 0.514969 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439990 17 6 0 -3.441782 -0.172457 -1.786961 18 6 0 2.686996 -0.897976 1.032972 19 6 0 -5.272551 -1.026811 0.130728 20 6 0 -4.769495 -0.370992 -2.151259 21 6 0 -3.388890 2.375583 1.466480 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180325 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062774 3.616442 -0.179605 26 6 0 5.137467 -0.439732 1.264466 27 6 0 4.124791 -0.398472 -0.927109 28 6 0 6.368047 -0.137389 0.709300 29 6 0 5.351213 -0.096018 -1.494300 30 6 0 6.486148 0.037157 -0.679484 31 6 0 7.750337 0.347185 -1.256328 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378956 1.148512 1.184844 34 1 0 -1.743002 0.371845 2.017647 35 1 0 -0.114834 -1.967035 -1.734305 36 1 0 -1.749477 -2.572387 -1.408166 37 1 0 -0.344341 -3.385409 -0.699417 38 1 0 -1.062431 1.327942 -1.271245 39 1 0 -2.720116 0.155202 -2.527648 40 1 0 -5.976212 -1.355164 0.885319 41 1 0 -5.111551 -0.201553 -3.165477 42 1 0 -3.769938 1.876580 2.347007 43 1 0 3.086805 -1.061547 3.211687 44 1 0 -3.185822 4.400342 -0.913676 45 1 0 5.065970 -0.571305 2.339737 46 1 0 3.243806 -0.501686 -1.551121 47 1 0 7.244010 -0.034480 1.340908 48 1 0 5.441030 0.039093 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898923 3.412689 6.055692 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937534 7 N 5.808849 4.555150 6.340066 2.861251 1.360949 8 N 6.984105 4.546558 5.837299 4.801550 2.196913 9 N 9.350947 12.925985 15.822008 9.614355 11.422346 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503229 2.908056 6.373884 2.405712 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988682 4.128359 6.376086 2.812892 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285950 9.968466 4.345193 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760771 3.421901 5.734833 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034488 5.795259 23 C 7.475526 3.595616 1.343514 4.997510 4.861244 24 C 3.976589 7.673169 11.129759 5.174542 6.764823 25 C 6.932885 5.048411 6.174839 4.066599 2.089484 26 C 4.689985 8.729052 12.415281 6.491328 7.787860 27 C 4.984894 8.153693 11.107343 5.003961 7.039100 28 C 6.064859 10.019210 13.529968 7.446124 8.878025 29 C 6.297765 9.520518 12.335201 6.186155 8.226557 30 C 6.765228 10.384493 13.502419 7.322367 9.083019 31 C 8.184376 11.777142 14.764771 8.559552 10.352427 32 H 2.793325 2.390135 6.095946 3.302432 4.045735 33 H 3.175951 3.893876 7.418738 2.542180 2.078466 34 H 3.153495 2.314190 6.436385 3.353546 2.058507 35 H 4.440151 4.970770 6.909371 2.513880 5.196015 36 H 4.847509 3.932892 5.437568 3.114876 5.126048 37 H 3.965922 4.664072 7.073649 3.837108 5.918696 38 H 5.100156 4.559107 6.333982 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946318 2.579163 2.610915 5.840204 5.013812 41 H 8.316083 5.198283 2.598656 4.765831 5.407344 42 H 5.630734 2.981913 5.763882 4.856020 2.131017 43 H 2.444739 6.810232 11.093136 6.064205 6.583997 44 H 7.886947 6.051286 6.604042 4.670770 3.130451 45 H 4.407689 8.659322 12.625724 6.927532 7.892035 46 H 4.925532 7.569653 10.207067 4.164251 6.497781 47 H 6.759201 10.856043 14.510341 8.455911 9.719120 48 H 7.127218 10.028925 12.480156 6.406682 8.643161 6 7 8 9 10 6 N 0.000000 7 N 5.278618 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619681 11.135585 13.275929 0.000000 10 C 3.257053 2.981434 4.402368 10.464482 0.000000 11 C 2.489190 4.477514 5.835595 10.055905 1.558427 12 C 3.652326 2.430931 3.608275 10.591472 1.545994 13 C 4.679385 3.327900 4.134499 11.881995 1.529524 14 C 2.976087 5.405382 6.876974 10.040332 2.541309 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988959 2.566930 17 C 5.484114 3.634069 4.472935 12.254992 2.548076 18 C 1.377707 6.113936 7.898171 6.863909 4.426150 19 C 6.871680 5.021772 4.692792 14.276933 3.859007 20 C 6.819274 4.605892 4.897918 13.599459 3.841158 21 C 6.169119 2.211219 1.324735 12.714520 3.513282 22 C 2.318429 6.444455 7.930315 7.766712 4.747156 23 C 7.395596 5.195046 4.981768 14.530048 4.325591 24 C 2.451993 6.931053 8.879274 5.400051 5.563462 25 C 6.589834 1.328040 1.355423 12.326845 4.068480 26 C 3.742156 7.996948 9.859450 4.835613 6.806831 27 C 2.835486 6.962530 9.083669 4.836941 5.711504 28 C 4.878231 8.938108 10.892121 3.515161 7.933164 29 C 4.220057 8.021829 10.192479 3.515362 7.011798 30 C 5.078022 8.957041 11.053334 2.593034 8.031029 31 C 6.468525 10.128967 12.255575 1.169291 9.356528 32 H 3.324232 4.946408 5.916412 10.937594 2.137855 33 H 3.100756 2.718154 4.223939 9.635444 2.160940 34 H 4.053850 3.308713 3.924474 11.180994 2.202420 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022578 5.496111 6.755475 11.010350 2.758400 37 H 3.185461 6.415696 7.838251 10.018372 3.494471 38 H 3.844709 2.038049 4.126839 9.888477 1.933413 39 H 5.241817 3.565571 4.840799 11.544955 2.714131 40 H 7.613263 5.831113 5.189056 15.121823 4.720515 41 H 7.551185 5.205934 5.525511 13.997119 4.713092 42 H 6.470545 3.238572 2.155398 13.265289 3.897932 43 H 3.361379 7.264343 8.651087 7.726497 5.755019 44 H 7.319445 2.102247 2.148005 12.589150 4.909543 45 H 4.100725 8.255819 9.950409 5.638982 7.042292 46 H 2.457602 6.352099 8.514444 5.656302 4.991696 47 H 5.844516 9.815846 11.702736 3.496021 8.886746 48 H 4.851997 8.294307 10.526055 3.496104 7.386427 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176957 3.076875 1.394959 3.829456 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651967 6.153350 21 C 4.798407 2.532521 3.406628 5.984234 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168725 6.526354 24 C 4.931253 5.629302 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681893 8.310133 6.608633 4.722099 27 C 5.223539 6.024162 7.124956 5.282935 4.129372 28 C 7.354531 7.856882 9.433623 7.668510 5.972019 29 C 6.587098 7.303743 8.403614 6.555105 5.513701 30 C 7.547082 8.138803 9.484078 7.653671 6.311992 31 C 8.918646 9.476172 10.789513 8.949958 7.718549 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852355 1.093835 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745353 36 H 2.167854 4.228696 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001424 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585314 4.907082 40 H 5.174514 5.056615 3.427929 5.639415 6.491372 41 H 5.617772 5.720846 3.426245 5.351354 7.005323 42 H 4.940576 2.866758 3.709311 6.205277 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457935 4.455186 4.811632 7.233168 7.034611 45 H 6.338191 6.753940 8.535217 6.950276 4.843799 46 H 4.576506 5.518802 6.321878 4.472740 3.728925 47 H 8.292500 8.711050 10.397973 8.663971 6.866719 48 H 7.056636 7.811205 8.691444 6.854515 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132818 6.915238 4.112018 4.747397 22 C 6.644242 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561354 4.133158 7.410139 5.151623 4.764447 26 C 9.121610 9.109673 2.503674 10.488017 10.479494 27 C 8.189525 7.618626 2.481668 9.477546 8.978175 28 C 10.332904 10.122515 3.772718 11.688856 11.501401 29 C 9.516758 8.798196 3.758762 10.787561 10.145735 30 C 10.519779 9.991708 4.270894 11.834503 11.358794 31 C 11.868973 11.216735 5.694625 13.168425 12.572307 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953702 4.202042 4.712421 4.239625 5.204925 35 H 4.546918 3.780458 4.080559 5.564568 4.938327 36 H 3.360266 2.960920 5.333394 4.143556 3.810359 37 H 4.562564 4.593469 4.286897 5.526245 5.547661 38 H 3.975307 2.859802 4.931767 5.023495 4.171705 39 H 3.352227 1.084795 6.559272 3.870277 2.149071 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304542 4.625573 7.149604 3.949609 5.126899 43 H 7.556701 8.270394 2.221127 8.909116 9.537269 44 H 5.442337 4.662471 8.145649 5.907555 5.177380 45 H 9.206429 9.464172 2.733837 10.581693 10.814136 46 H 7.460307 6.697843 2.672941 8.696707 8.036806 47 H 11.246463 11.135024 4.648315 12.614023 12.515302 48 H 9.887341 8.919510 4.628504 11.099326 10.227213 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715849 8.826914 0.000000 24 C 8.015678 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234159 0.000000 26 C 8.981401 3.011713 11.080040 1.404342 9.261848 27 C 8.359429 3.777737 9.799747 1.403848 8.266764 28 C 10.103771 4.394477 12.196941 2.426249 10.189298 29 C 9.553243 4.954470 11.041514 2.426297 9.290100 30 C 10.372549 5.211439 12.188592 2.807018 10.209949 31 C 11.645191 6.610796 13.462795 4.230760 11.347720 32 H 4.770000 4.221318 4.859739 5.680579 5.927198 33 H 3.262626 3.774059 6.107616 4.757477 3.892978 34 H 2.650980 4.422580 5.192514 6.020994 4.134866 35 H 6.310531 4.895822 5.697985 4.861719 6.502512 36 H 5.952619 5.809977 4.304384 6.361606 6.444821 37 H 6.866543 4.715936 5.935543 5.297395 7.529011 38 H 3.742339 5.586284 5.068580 5.674461 3.229595 39 H 4.618486 7.203052 3.374069 7.385816 4.196535 40 H 4.577166 8.523345 2.162685 10.010632 5.859954 41 H 5.573528 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861782 4.813632 8.359142 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844126 1.080972 45 H 8.996187 2.704569 11.294480 2.164001 9.484766 46 H 7.834364 4.049564 8.919992 2.147520 7.655912 47 H 10.903337 5.051732 13.173585 3.409847 11.039519 48 H 9.984796 5.899787 11.222014 3.410148 9.529536 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714934 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137277 8.069459 7.515550 8.390461 33 H 5.741060 5.209341 6.884892 6.446821 7.200033 34 H 6.968987 6.610292 8.231659 7.929726 8.666339 35 H 6.237944 4.591991 7.165652 5.782385 6.978710 36 H 7.689029 6.282066 8.735393 7.520613 8.669845 37 H 6.525646 5.380221 7.588825 6.625048 7.640021 38 H 6.927715 5.477793 7.828267 6.573602 7.680973 39 H 8.745037 7.051315 9.651847 8.141086 9.390684 40 H 11.157760 10.306814 12.405430 11.642963 12.637150 41 H 11.167966 9.505739 12.116071 10.595914 11.863547 42 H 9.267095 8.844345 10.465032 10.091689 10.850365 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871563 8.744934 10.700536 9.666196 10.613163 45 H 1.085648 3.404110 2.131200 3.873900 3.391582 46 H 3.393717 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873247 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525658 3.316513 0.000000 34 H 10.042062 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277596 4.711521 0.000000 36 H 9.939489 2.498364 4.737839 4.517160 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867187 4.030567 2.555720 3.492005 3.459659 39 H 10.549100 4.303485 4.500032 4.654180 3.452648 40 H 13.996528 4.535662 6.139005 4.710074 6.449230 41 H 13.014382 5.802453 6.568517 6.208113 5.489294 42 H 12.167161 4.674464 3.657795 2.545815 6.692553 43 H 6.610312 5.158103 4.583007 5.177584 5.960976 44 H 11.668122 6.869326 4.780866 5.186826 7.116733 45 H 4.580517 6.830772 5.825698 6.881523 6.736958 46 H 4.595249 5.571589 4.830430 6.194143 3.668960 47 H 2.673512 8.947459 7.715791 9.021611 8.206357 48 H 2.673172 8.046934 7.012834 8.528810 5.965372 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639253 2.387841 0.000000 40 H 4.960543 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500612 4.299698 42 H 6.162539 6.978820 4.552290 5.275180 4.177121 43 H 6.856770 5.698230 6.559154 8.254743 9.361435 44 H 7.136285 8.290829 3.751838 4.565414 6.644435 45 H 8.031277 6.813743 7.362311 9.210992 11.165103 46 H 5.407505 4.681458 4.687168 6.078937 9.574622 47 H 9.740698 8.542525 8.813428 10.690441 13.293835 48 H 7.737329 6.977523 6.755389 8.162067 12.009009 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422132 7.509673 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576960 9.168721 2.217595 10.168286 0.000000 46 H 8.515175 8.369238 4.798169 8.110261 4.296964 47 H 13.152768 11.223700 4.673012 11.555613 2.455545 48 H 10.572273 10.600300 6.336224 9.806975 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831187391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2171 1051. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 1628 1464. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000624 -0.000004500 -0.000002090 2 9 -0.000000408 -0.000003202 -0.000002468 3 9 0.000000327 0.000002248 -0.000003320 4 8 0.000000268 0.000002049 0.000000704 5 7 -0.000000246 -0.000001666 0.000003043 6 7 -0.000000023 -0.000000333 -0.000001176 7 7 -0.000000112 0.000000346 0.000004454 8 7 -0.000000322 -0.000001685 0.000005038 9 7 0.000000338 0.000003333 0.000003558 10 6 -0.000000043 0.000000066 -0.000000479 11 6 -0.000000048 -0.000000497 -0.000002647 12 6 -0.000000323 -0.000002016 0.000001263 13 6 0.000000045 0.000000693 -0.000001358 14 6 0.000000336 0.000001614 -0.000004184 15 6 -0.000000101 -0.000001466 -0.000001966 16 6 0.000000092 -0.000000917 -0.000002291 17 6 0.000000476 0.000002881 -0.000000871 18 6 -0.000000394 -0.000001712 -0.000000692 19 6 -0.000000035 -0.000000534 -0.000002823 20 6 0.000000695 0.000003504 -0.000001676 21 6 -0.000000596 -0.000002677 0.000003514 22 6 -0.000000555 -0.000004032 -0.000001028 23 6 0.000000339 0.000001783 -0.000002754 24 6 -0.000000033 -0.000000661 0.000000436 25 6 -0.000000118 0.000000113 0.000005693 26 6 -0.000000044 -0.000001935 0.000000718 27 6 0.000000198 0.000001758 0.000000414 28 6 -0.000000256 -0.000000960 0.000001313 29 6 0.000000757 0.000002853 0.000001495 30 6 0.000000262 0.000001433 0.000002100 31 6 0.000000024 0.000002423 0.000002881 32 1 -0.000000179 -0.000001846 -0.000003583 33 1 -0.000000356 -0.000002086 0.000002095 34 1 -0.000000548 -0.000003618 0.000000417 35 1 0.000000522 0.000002958 -0.000003222 36 1 0.000000490 0.000002325 -0.000004690 37 1 0.000000325 0.000001154 -0.000005742 38 1 0.000000275 0.000002101 0.000002235 39 1 0.000000587 0.000004196 -0.000000192 40 1 -0.000000215 -0.000001852 -0.000003654 41 1 0.000000800 0.000005208 -0.000001453 42 1 -0.000000704 -0.000004284 0.000002509 43 1 -0.000000775 -0.000005459 -0.000000819 44 1 0.000000033 0.000001385 0.000007012 45 1 -0.000000622 -0.000003870 0.000000512 46 1 0.000000338 0.000002787 0.000000138 47 1 -0.000000456 -0.000002050 0.000001962 48 1 0.000000608 0.000004645 0.000001676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007012 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000049 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 70 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 -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 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00287 0.00480 0.00535 Eigenvalues --- 0.00554 0.00988 0.01327 0.01473 0.01507 Eigenvalues --- 0.01526 0.01805 0.01901 0.02032 0.02043 Eigenvalues --- 0.02116 0.02123 0.02132 0.02157 0.02171 Eigenvalues --- 0.02176 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02282 0.02360 Eigenvalues --- 0.02392 0.02469 0.02877 0.03896 0.04047 Eigenvalues --- 0.04680 0.04888 0.05062 0.05472 0.05636 Eigenvalues --- 0.05676 0.05914 0.06237 0.06353 0.07042 Eigenvalues --- 0.07833 0.08222 0.08326 0.09297 0.12384 Eigenvalues --- 0.14637 0.15727 0.15857 0.15991 0.16000 Eigenvalues --- 0.16004 0.16005 0.16009 0.16011 0.16033 Eigenvalues --- 0.16050 0.16077 0.16123 0.16345 0.17385 Eigenvalues --- 0.17633 0.19420 0.19592 0.21317 0.22000 Eigenvalues --- 0.22565 0.23041 0.23406 0.23451 0.23843 Eigenvalues --- 0.24184 0.24315 0.24725 0.24945 0.24991 Eigenvalues --- 0.25074 0.25274 0.25753 0.26047 0.27225 Eigenvalues --- 0.27518 0.28733 0.29457 0.30358 0.30900 Eigenvalues --- 0.32295 0.33253 0.33824 0.34366 0.34392 Eigenvalues --- 0.34511 0.34561 0.34635 0.34824 0.35345 Eigenvalues --- 0.35382 0.35484 0.35488 0.35564 0.35656 Eigenvalues --- 0.35683 0.35815 0.35986 0.36065 0.36663 Eigenvalues --- 0.36951 0.41597 0.42254 0.42420 0.42672 Eigenvalues --- 0.43275 0.44073 0.45196 0.45334 0.45851 Eigenvalues --- 0.46764 0.47107 0.47201 0.47397 0.47703 Eigenvalues --- 0.48040 0.48305 0.49868 0.50210 0.51086 Eigenvalues --- 0.52208 0.53488 0.54708 0.55548 0.58909 Eigenvalues --- 0.62443 0.63206 1.22699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.41146519D-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= 1.07433601D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000429 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 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-0.00111 D103 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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=-9.486164D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463332 2.590223 2 9 0 -3.559237 -1.032241 1.725580 3 9 0 -6.951385 -0.992168 -1.509287 4 8 0 -0.808943 0.390010 -1.203142 5 7 0 -2.248180 1.997367 0.860093 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025975 2.787794 -0.225279 8 7 0 -3.928461 3.412570 0.843223 9 7 0 8.788624 0.601333 -1.730258 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504852 0.246833 12 6 0 -1.420194 0.829670 1.081703 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816878 0.439991 17 6 0 -3.441783 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130730 20 6 0 -4.769497 -0.370993 -2.151257 21 6 0 -3.388888 2.375585 1.466478 22 6 0 2.413390 -1.098334 2.367220 23 6 0 -5.663614 -0.796056 -1.180323 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062771 3.616442 -0.179610 26 6 0 5.137467 -0.439739 1.264466 27 6 0 4.124789 -0.398464 -0.927108 28 6 0 6.368048 -0.137395 0.709300 29 6 0 5.351211 -0.096009 -1.494299 30 6 0 6.486147 0.037159 -0.679483 31 6 0 7.750336 0.347189 -1.256326 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378955 1.148511 1.184842 34 1 0 -1.743001 0.371847 2.017646 35 1 0 -0.114834 -1.967038 -1.734304 36 1 0 -1.749477 -2.572389 -1.408165 37 1 0 -0.344341 -3.385411 -0.699415 38 1 0 -1.062430 1.327940 -1.271246 39 1 0 -2.720118 0.155201 -2.527648 40 1 0 -5.976211 -1.355165 0.885322 41 1 0 -5.111553 -0.201554 -3.165475 42 1 0 -3.769935 1.876584 2.347006 43 1 0 3.086805 -1.061548 3.211687 44 1 0 -3.185819 4.400341 -0.913682 45 1 0 5.065972 -0.571319 2.339736 46 1 0 3.243803 -0.501673 -1.551119 47 1 0 7.244012 -0.034491 1.340907 48 1 0 5.441026 0.039108 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898925 3.412692 6.055693 2.985287 0.000000 6 N 2.573682 5.379542 8.719003 3.124942 4.937533 7 N 5.808851 4.555152 6.340067 2.861250 1.360949 8 N 6.984107 4.546562 5.837301 4.801549 2.196913 9 N 9.350947 12.925983 15.822008 9.614353 11.422341 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908057 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128358 6.376087 2.812892 5.003904 15 C 1.756516 4.175322 7.838918 2.983346 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624875 18 C 2.543709 6.285948 9.968466 4.345193 5.724409 19 C 6.526275 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357672 4.142950 4.586327 21 C 5.760773 3.421905 5.734834 4.210166 1.346093 22 C 1.710956 6.007357 10.135955 5.034489 5.795259 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673167 11.129759 5.174542 6.764821 25 C 6.932886 5.048414 6.174840 4.066598 2.089484 26 C 4.689985 8.729052 12.415282 6.491330 7.787862 27 C 4.984894 8.153691 11.107342 5.003958 7.039093 28 C 6.064859 10.019209 13.529969 7.446125 8.878025 29 C 6.297766 9.520516 12.335201 6.186152 8.226551 30 C 6.765227 10.384492 13.502420 7.322366 9.083016 31 C 8.184376 11.777140 14.764771 8.559551 10.352422 32 H 2.793324 2.390134 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970769 6.909373 2.513881 5.196015 36 H 4.847509 3.932892 5.437570 3.114876 5.126048 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100157 4.559108 6.333984 0.973964 2.529178 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946317 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630736 2.981917 5.763883 4.856020 2.131018 43 H 2.444739 6.810231 11.093136 6.064206 6.583998 44 H 7.886948 6.051289 6.604043 4.670769 3.130452 45 H 4.407689 8.659322 12.625726 6.927536 7.892041 46 H 4.925533 7.569650 10.207065 4.164245 6.497771 47 H 6.759201 10.856042 14.510342 8.455913 9.719122 48 H 7.127218 10.028923 12.480155 6.406678 8.643151 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619681 11.135579 13.275922 0.000000 10 C 3.257053 2.981434 4.402368 10.464480 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652324 2.430931 3.608275 10.591469 1.545994 13 C 4.679385 3.327900 4.134500 11.881994 1.529524 14 C 2.976087 5.405381 6.876974 10.040333 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547014 4.134707 4.248639 12.988958 2.566929 17 C 5.484114 3.634068 4.472934 12.254992 2.548076 18 C 1.377707 6.113934 7.898170 6.863909 4.426149 19 C 6.871680 5.021773 4.692795 14.276932 3.859007 20 C 6.819274 4.605891 4.897918 13.599459 3.841158 21 C 6.169118 2.211219 1.324735 12.714515 3.513283 22 C 2.318429 6.444455 7.930315 7.766711 4.747157 23 C 7.395596 5.195046 4.981769 14.530048 4.325591 24 C 2.451993 6.931051 8.879271 5.400050 5.563462 25 C 6.589832 1.328040 1.355423 12.326838 4.068480 26 C 3.742156 7.996950 9.859452 4.835612 6.806833 27 C 2.835486 6.962521 9.083661 4.836941 5.711501 28 C 4.878230 8.938109 10.892120 3.515160 7.933164 29 C 4.220057 8.021821 10.192471 3.515362 7.011796 30 C 5.078022 8.957037 11.053329 2.593033 8.031028 31 C 6.468525 10.128962 12.255569 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100754 2.718155 4.223939 9.635440 2.160940 34 H 4.053849 3.308714 3.924474 11.180992 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022579 5.496110 6.755476 11.010351 2.758400 37 H 3.185462 6.415696 7.838252 10.018374 3.494471 38 H 3.844708 2.038048 4.126838 9.888474 1.933413 39 H 5.241817 3.565568 4.840797 11.544955 2.714131 40 H 7.613263 5.831115 5.189060 15.121822 4.720515 41 H 7.551186 5.205933 5.525510 13.997120 4.713092 42 H 6.470544 3.238572 2.155399 13.265284 3.897933 43 H 3.361379 7.264344 8.651088 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589144 4.909543 45 H 4.100725 8.255825 9.950414 5.638980 7.042294 46 H 2.457602 6.352087 8.514432 5.656302 4.991692 47 H 5.844515 9.815849 11.702738 3.496020 8.886748 48 H 4.851997 8.294295 10.526043 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649700 1.396586 3.588756 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807437 2.440928 4.651969 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076752 5.076058 2.796134 5.168727 6.526354 24 C 4.931253 5.629300 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681895 8.310134 6.608632 4.722099 27 C 5.223539 6.024157 7.124954 5.282937 4.129372 28 C 7.354531 7.856883 9.433623 7.668509 5.972019 29 C 6.587099 7.303738 8.403613 6.555107 5.513702 30 C 7.547082 8.138800 9.484078 7.653672 6.311991 31 C 8.918645 9.476169 10.789512 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895445 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895141 2.130899 3.585316 4.907082 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617772 5.720846 3.426245 5.351356 7.005324 42 H 4.940578 2.866759 3.709312 6.205279 5.546319 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753944 8.535220 6.950274 4.843799 46 H 4.576507 5.518794 6.321875 4.472744 3.728925 47 H 8.292500 8.711052 10.397974 8.663969 6.866719 48 H 7.056636 7.811198 8.691442 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398248 4.132818 6.915236 4.112020 4.747397 22 C 6.644241 7.238613 1.376670 8.005042 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147340 25 C 4.561355 4.133157 7.410138 5.151625 4.764446 26 C 9.121610 9.109675 2.503675 10.488017 10.479496 27 C 8.189523 7.618625 2.481668 9.477545 8.978175 28 C 10.332904 10.122516 3.772718 11.688856 11.501402 29 C 9.516756 8.798196 3.758763 10.787560 10.145735 30 C 10.519778 9.991708 4.270894 11.834503 11.358795 31 C 11.868972 11.216735 5.694624 13.168424 12.572307 32 H 2.771007 3.854334 4.307780 4.000757 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202041 4.712420 4.239624 5.204924 35 H 4.546918 3.780461 4.080558 5.564569 4.938329 36 H 3.360267 2.960922 5.333394 4.143557 3.810361 37 H 4.562563 4.593470 4.286898 5.526245 5.547663 38 H 3.975308 2.859803 4.931766 5.023496 4.171706 39 H 3.352227 1.084794 6.559273 3.870277 2.149071 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304545 4.625574 7.149603 3.949612 5.126899 43 H 7.556700 8.270394 2.221127 8.909115 9.537270 44 H 5.442338 4.662469 8.145648 5.907557 5.177379 45 H 9.206430 9.464175 2.733837 10.581694 10.814138 46 H 7.460304 6.697840 2.672942 8.696705 8.036804 47 H 11.246463 11.135026 4.648315 12.614023 12.515304 48 H 9.887339 8.919508 4.628505 11.099325 10.227212 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015676 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218808 8.234157 0.000000 26 C 8.981403 3.011713 11.080041 1.404342 9.261850 27 C 8.359423 3.777738 9.799746 1.403848 8.266755 28 C 10.103771 4.394477 12.196942 2.426249 10.189298 29 C 9.553236 4.954471 11.041513 2.426297 9.290091 30 C 10.372545 5.211439 12.188592 2.807018 10.209944 31 C 11.645186 6.610796 13.462794 4.230759 11.347714 32 H 4.770002 4.221318 4.859739 5.680580 5.927199 33 H 3.262626 3.774059 6.107615 4.757475 3.892978 34 H 2.650980 4.422581 5.192514 6.020993 4.134867 35 H 6.310532 4.895821 5.697986 4.861719 6.502511 36 H 5.952620 5.809977 4.304385 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742338 5.586284 5.068581 5.674460 3.229593 39 H 4.618485 7.203054 3.374069 7.385817 4.196532 40 H 4.577170 8.523344 2.162685 10.010632 5.859956 41 H 5.573527 9.382947 2.144536 9.808626 5.262128 42 H 1.081447 6.861782 4.813634 8.359140 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438114 44 H 3.131458 8.505932 5.763082 8.844124 1.080972 45 H 8.996192 2.704569 11.294482 2.164001 9.484772 46 H 7.834353 4.049564 8.919990 2.147520 7.655898 47 H 10.903339 5.051731 13.173586 3.409847 11.039522 48 H 9.984786 5.899787 11.222013 3.410148 9.529523 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741062 5.209335 6.884892 6.446815 7.200030 34 H 6.968989 6.610289 8.231659 7.929722 8.666337 35 H 6.237943 4.591993 7.165651 5.782387 6.978710 36 H 7.689029 6.282068 8.735392 7.520615 8.669845 37 H 6.525645 5.380225 7.588824 6.625053 7.640023 38 H 6.927716 5.477787 7.828268 6.573597 7.680971 39 H 8.745040 7.051314 9.651849 8.141085 9.390684 40 H 11.157760 10.306813 12.405430 11.642962 12.637149 41 H 11.167968 9.505739 12.116073 10.595914 11.863548 42 H 9.267096 8.844339 10.465032 10.091683 10.850361 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871565 8.744924 10.700537 9.666186 10.613158 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525655 3.316514 0.000000 34 H 10.042059 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737838 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555719 3.492005 3.459659 39 H 10.549100 4.303485 4.500032 4.654179 3.452650 40 H 13.996527 4.535661 6.139005 4.710073 6.449230 41 H 13.014382 5.802454 6.568517 6.208113 5.489297 42 H 12.167157 4.674466 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583007 5.177585 5.960976 44 H 11.668116 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825703 6.881527 6.736956 46 H 4.595249 5.571590 4.830420 6.194137 3.668963 47 H 2.673512 8.947458 7.715794 9.021612 8.206356 48 H 2.673172 8.046935 7.012826 8.528804 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104051 4.639254 2.387842 0.000000 40 H 4.960544 6.192838 5.999590 4.952950 0.000000 41 H 4.473539 6.240569 4.724706 2.500611 4.299698 42 H 6.162542 6.978822 4.552289 5.275180 4.177125 43 H 6.856770 5.698229 6.559154 8.254744 9.361434 44 H 7.136285 8.290828 3.751837 4.565411 6.644437 45 H 8.031276 6.813739 7.362315 9.210996 11.165104 46 H 5.407508 4.681466 4.687159 6.078934 9.574620 47 H 9.740697 8.542522 8.813430 10.690443 13.293835 48 H 7.737332 6.977529 6.755381 8.162065 12.009007 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509673 0.000000 44 H 5.473250 4.164447 9.284218 0.000000 45 H 11.576963 9.168726 2.217595 10.168292 0.000000 46 H 8.515173 8.369230 4.798170 8.110247 4.296964 47 H 13.152770 11.223701 4.673012 11.555616 2.455545 48 H 10.572272 10.600292 6.336224 9.806961 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831456607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2447 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 4.28D-15 for 1461 487. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 2 cycles NFock= 2 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 -0.000000616 -0.000004482 -0.000002118 2 9 -0.000000423 -0.000003188 -0.000002462 3 9 0.000000349 0.000002250 -0.000003316 4 8 0.000000273 0.000001996 0.000000670 5 7 -0.000000214 -0.000001599 0.000003002 6 7 -0.000000028 -0.000000282 -0.000001170 7 7 -0.000000146 0.000000292 0.000004508 8 7 -0.000000396 -0.000001608 0.000005059 9 7 0.000000329 0.000003335 0.000003543 10 6 -0.000000018 0.000000081 -0.000000456 11 6 -0.000000035 -0.000000490 -0.000002630 12 6 -0.000000292 -0.000001999 0.000001284 13 6 0.000000097 0.000000674 -0.000001356 14 6 0.000000343 0.000001625 -0.000004173 15 6 -0.000000129 -0.000001505 -0.000001961 16 6 0.000000044 -0.000000938 -0.000002272 17 6 0.000000479 0.000002879 -0.000000886 18 6 -0.000000340 -0.000001741 -0.000000683 19 6 -0.000000056 -0.000000531 -0.000002850 20 6 0.000000642 0.000003492 -0.000001671 21 6 -0.000000572 -0.000002697 0.000003452 22 6 -0.000000568 -0.000004028 -0.000001034 23 6 0.000000380 0.000001788 -0.000002718 24 6 -0.000000077 -0.000000662 0.000000370 25 6 -0.000000079 0.000000046 0.000005741 26 6 -0.000000119 -0.000001966 0.000000784 27 6 0.000000187 0.000001765 0.000000425 28 6 -0.000000235 -0.000000973 0.000001398 29 6 0.000000614 0.000002838 0.000001471 30 6 0.000000200 0.000001425 0.000002043 31 6 0.000000256 0.000002474 0.000002813 32 1 -0.000000176 -0.000001842 -0.000003590 33 1 -0.000000362 -0.000002105 0.000002105 34 1 -0.000000558 -0.000003602 0.000000412 35 1 0.000000524 0.000002959 -0.000003230 36 1 0.000000470 0.000002323 -0.000004698 37 1 0.000000322 0.000001157 -0.000005745 38 1 0.000000257 0.000002108 0.000002227 39 1 0.000000608 0.000004211 -0.000000217 40 1 -0.000000196 -0.000001844 -0.000003669 41 1 0.000000798 0.000005209 -0.000001451 42 1 -0.000000710 -0.000004296 0.000002505 43 1 -0.000000786 -0.000005457 -0.000000835 44 1 0.000000026 0.000001393 0.000007015 45 1 -0.000000627 -0.000003864 0.000000521 46 1 0.000000368 0.000002781 0.000000165 47 1 -0.000000405 -0.000002040 0.000002007 48 1 0.000000602 0.000004637 0.000001673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007015 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000029 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 71 Trust test= 0.00D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 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 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00218 0.00288 0.00480 0.00535 Eigenvalues --- 0.00555 0.00987 0.01327 0.01473 0.01506 Eigenvalues --- 0.01525 0.01805 0.01902 0.02033 0.02043 Eigenvalues --- 0.02116 0.02122 0.02133 0.02157 0.02171 Eigenvalues --- 0.02176 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02282 0.02363 Eigenvalues --- 0.02392 0.02469 0.02876 0.03896 0.04054 Eigenvalues --- 0.04683 0.04889 0.05063 0.05473 0.05636 Eigenvalues --- 0.05676 0.05913 0.06243 0.06357 0.07044 Eigenvalues --- 0.07830 0.08229 0.08327 0.09296 0.12382 Eigenvalues --- 0.14632 0.15731 0.15851 0.15990 0.16000 Eigenvalues --- 0.16004 0.16005 0.16009 0.16010 0.16033 Eigenvalues --- 0.16052 0.16079 0.16123 0.16348 0.17385 Eigenvalues --- 0.17636 0.19423 0.19601 0.21343 0.22001 Eigenvalues --- 0.22567 0.23076 0.23406 0.23448 0.23843 Eigenvalues --- 0.24183 0.24318 0.24725 0.24944 0.24992 Eigenvalues --- 0.25077 0.25266 0.25754 0.26047 0.27232 Eigenvalues --- 0.27529 0.28733 0.29443 0.30348 0.30909 Eigenvalues --- 0.32303 0.33252 0.33817 0.34362 0.34384 Eigenvalues --- 0.34513 0.34561 0.34630 0.34822 0.35343 Eigenvalues --- 0.35384 0.35476 0.35491 0.35560 0.35653 Eigenvalues --- 0.35693 0.35807 0.35989 0.36064 0.36655 Eigenvalues --- 0.36979 0.41600 0.42265 0.42497 0.42735 Eigenvalues --- 0.43268 0.44080 0.45197 0.45327 0.45778 Eigenvalues --- 0.46757 0.47093 0.47189 0.47378 0.47715 Eigenvalues --- 0.48016 0.48311 0.49792 0.50227 0.51067 Eigenvalues --- 0.52202 0.53495 0.54711 0.55527 0.58915 Eigenvalues --- 0.62446 0.63200 1.22708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.36667449D-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= 1.07327663D-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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63916 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 -0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 -0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 -0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87597 -0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A25 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A26 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 -0.00000 0.00000 -0.00000 -0.00000 2.14108 A28 2.11251 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 -0.00000 0.00000 0.00000 0.00000 1.93257 A32 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92747 A33 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 -0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 0.00000 0.00000 0.00000 0.00000 1.98678 A37 2.11151 -0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 -0.00000 0.00000 -0.00000 -0.00000 2.04509 A41 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A42 2.13349 0.00000 0.00000 0.00000 0.00000 2.13349 A43 2.05612 -0.00000 0.00000 0.00000 0.00000 2.05612 A44 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 2.00094 0.00000 0.00000 0.00000 0.00000 2.00094 A46 2.08128 -0.00000 0.00000 -0.00000 -0.00000 2.08128 A47 2.20096 -0.00000 0.00000 -0.00000 -0.00000 2.20096 A48 2.04563 -0.00000 0.00000 -0.00000 -0.00000 2.04563 A49 2.11310 0.00000 0.00000 0.00000 0.00000 2.11310 A50 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A53 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A54 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 -0.00000 0.00000 -0.00000 -0.00000 2.13616 A56 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A58 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A59 2.25044 0.00000 0.00000 0.00000 0.00000 2.25044 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A62 2.13043 -0.00000 0.00000 -0.00000 -0.00000 2.13043 A63 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A64 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A66 2.01609 0.00000 0.00000 0.00000 0.00000 2.01609 A67 2.11531 -0.00000 0.00000 -0.00000 -0.00000 2.11531 A68 2.15176 -0.00000 0.00000 -0.00000 -0.00000 2.15176 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A71 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A72 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A73 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A74 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A75 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A76 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A77 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A78 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A79 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A80 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A81 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A84 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 A85 3.14211 -0.00000 0.00000 -0.00000 -0.00000 3.14211 D1 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D2 -3.12823 -0.00000 0.00000 0.00000 0.00000 -3.12823 D3 -0.00655 0.00000 0.00000 -0.00000 -0.00000 -0.00655 D4 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D5 -2.87460 0.00000 0.00000 -0.00000 -0.00000 -2.87460 D6 -0.79951 -0.00000 0.00000 -0.00000 -0.00000 -0.79951 D7 1.32431 0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.00384 0.00000 0.00000 0.00000 0.00000 3.00385 D9 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D10 -1.03696 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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=-3.671495D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463330 2.590224 2 9 0 -3.559238 -1.032241 1.725579 3 9 0 -6.951383 -0.992168 -1.509292 4 8 0 -0.808942 0.390012 -1.203140 5 7 0 -2.248182 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197811 7 7 0 -2.025977 2.787794 -0.225276 8 7 0 -3.928464 3.412569 0.843226 9 7 0 8.788624 0.601330 -1.730261 10 6 0 -1.522583 -0.148613 -0.111013 11 6 0 -0.843423 -1.504851 0.246834 12 6 0 -1.420195 0.829670 1.081705 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975008 15 6 0 0.514968 -1.314128 0.856839 16 6 0 -3.938974 -0.816877 0.439990 17 6 0 -3.441781 -0.172458 -1.786961 18 6 0 2.686996 -0.897976 1.032972 19 6 0 -5.272552 -1.026811 0.130728 20 6 0 -4.769494 -0.370993 -2.151259 21 6 0 -3.388891 2.375584 1.466479 22 6 0 2.413390 -1.098332 2.367221 23 6 0 -5.663612 -0.796057 -1.180326 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179607 26 6 0 5.137468 -0.439737 1.264465 27 6 0 4.124790 -0.398466 -0.927108 28 6 0 6.368048 -0.137394 0.709298 29 6 0 5.351212 -0.096012 -1.494300 30 6 0 6.486147 0.037157 -0.679485 31 6 0 7.750336 0.347186 -1.256328 32 1 0 -1.484368 -1.973051 1.002715 33 1 0 -0.378956 1.148512 1.184845 34 1 0 -1.743003 0.371846 2.017647 35 1 0 -0.114835 -1.967037 -1.734303 36 1 0 -1.749477 -2.572389 -1.408163 37 1 0 -0.344341 -3.385410 -0.699413 38 1 0 -1.062430 1.327941 -1.271244 39 1 0 -2.720115 0.155201 -2.527648 40 1 0 -5.976212 -1.355164 0.885318 41 1 0 -5.111549 -0.201554 -3.165477 42 1 0 -3.769938 1.876582 2.347006 43 1 0 3.086806 -1.061546 3.211688 44 1 0 -3.185821 4.400342 -0.913678 45 1 0 5.065972 -0.571315 2.339735 46 1 0 3.243803 -0.501677 -1.551120 47 1 0 7.244012 -0.034489 1.340905 48 1 0 5.441027 0.039103 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422817 0.000000 3 F 8.743199 4.687498 0.000000 4 O 4.502878 4.261963 6.303470 0.000000 5 N 4.898924 3.412690 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719002 3.124941 4.937534 7 N 5.808850 4.555150 6.340066 2.861250 1.360949 8 N 6.984106 4.546560 5.837301 4.801550 2.196913 9 N 9.350947 12.925985 15.822006 9.614353 11.422344 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128359 6.376086 2.812893 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285950 9.968466 4.345192 5.724411 19 C 6.526277 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357673 4.142950 4.586328 21 C 5.760772 3.421903 5.734834 4.210166 1.346093 22 C 1.710956 6.007359 10.135956 5.034488 5.795260 23 C 7.475528 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673169 11.129759 5.174541 6.764823 25 C 6.932885 5.048412 6.174839 4.066599 2.089484 26 C 4.689985 8.729054 12.415282 6.491329 7.787863 27 C 4.984894 8.153693 11.107341 5.003958 7.039097 28 C 6.064859 10.019212 13.529968 7.446124 8.878027 29 C 6.297766 9.520518 12.335200 6.186153 8.226554 30 C 6.765228 10.384494 13.502418 7.322366 9.083019 31 C 8.184376 11.777142 14.764769 8.559550 10.352425 32 H 2.793325 2.390135 6.095947 3.302432 4.045735 33 H 3.175951 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970769 6.909370 2.513881 5.196015 36 H 4.847509 3.932891 5.437568 3.114877 5.126048 37 H 3.965921 4.664071 7.073649 3.837109 5.918696 38 H 5.100156 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946319 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630736 2.981914 5.763883 4.856020 2.131018 43 H 2.444739 6.810233 11.093137 6.064204 6.583998 44 H 7.886947 6.051287 6.604043 4.670770 3.130451 45 H 4.407689 8.659324 12.625726 6.927534 7.892041 46 H 4.925533 7.569652 10.207064 4.164245 6.497775 47 H 6.759201 10.856045 14.510342 8.455911 9.719123 48 H 7.127218 10.028924 12.480153 6.406678 8.643156 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135582 13.275926 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652326 2.430931 3.608276 10.591472 1.545994 13 C 4.679384 3.327900 4.134500 11.881993 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248638 12.988958 2.566929 17 C 5.484113 3.634068 4.472936 12.254989 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426150 19 C 6.871680 5.021773 4.692794 14.276931 3.859007 20 C 6.819273 4.605892 4.897919 13.599456 3.841157 21 C 6.169119 2.211219 1.324735 12.714518 3.513283 22 C 2.318429 6.444455 7.930316 7.766711 4.747157 23 C 7.395595 5.195046 4.981769 14.530046 4.325591 24 C 2.451993 6.931053 8.879274 5.400050 5.563462 25 C 6.589833 1.328039 1.355423 12.326842 4.068480 26 C 3.742156 7.996951 9.859454 4.835612 6.806833 27 C 2.835486 6.962525 9.083665 4.836941 5.711502 28 C 4.878231 8.938110 10.892123 3.515160 7.933164 29 C 4.220057 8.021825 10.192475 3.515361 7.011797 30 C 5.078022 8.957040 11.053333 2.593033 8.031029 31 C 6.468525 10.128965 12.255573 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100756 2.718155 4.223939 9.635443 2.160940 34 H 4.053851 3.308714 3.924474 11.180995 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022578 5.496111 6.755475 11.010350 2.758400 37 H 3.185461 6.415696 7.838251 10.018372 3.494471 38 H 3.844708 2.038049 4.126839 9.888474 1.933413 39 H 5.241815 3.565570 4.840799 11.544952 2.714131 40 H 7.613264 5.831114 5.189058 15.121822 4.720515 41 H 7.551184 5.205934 5.525511 13.997116 4.713091 42 H 6.470545 3.238572 2.155399 13.265288 3.897933 43 H 3.361379 7.264344 8.651088 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589147 4.909543 45 H 4.100725 8.255825 9.950415 5.638980 7.042294 46 H 2.457602 6.352091 8.514436 5.656302 4.991693 47 H 5.844515 9.815849 11.702740 3.496020 8.886747 48 H 4.851997 8.294300 10.526048 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893767 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849723 5.839964 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798408 2.532521 3.406629 5.984235 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168725 6.526354 24 C 4.931253 5.629302 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681896 8.310134 6.608632 4.722099 27 C 5.223539 6.024160 7.124954 5.282936 4.129372 28 C 7.354531 7.856884 9.433623 7.668509 5.972019 29 C 6.587099 7.303741 8.403613 6.555107 5.513702 30 C 7.547082 8.138803 9.484078 7.653671 6.311991 31 C 8.918645 9.476172 10.789512 8.949957 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047691 35 H 2.160871 4.177971 3.507359 1.090905 2.745352 36 H 2.167854 4.228696 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001424 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741317 39 H 3.738382 3.895142 2.130899 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639415 6.491373 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866759 3.709312 6.205278 5.546319 43 H 4.943032 5.331658 7.141330 5.843195 3.496206 44 H 6.457935 4.455186 4.811632 7.233168 7.034610 45 H 6.338192 6.753944 8.535219 6.950274 4.843799 46 H 4.576506 5.518798 6.321875 4.472742 3.728925 47 H 8.292500 8.711053 10.397973 8.663969 6.866719 48 H 7.056636 7.811201 8.691442 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652945 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125040 2.427062 0.000000 21 C 3.398247 4.132818 6.915238 4.112019 4.747398 22 C 6.644243 7.238612 1.376670 8.005043 8.517013 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937635 7.779127 1.463986 9.284299 9.147338 25 C 4.561354 4.133158 7.410139 5.151624 4.764447 26 C 9.121611 9.109674 2.503675 10.488018 10.479494 27 C 8.189524 7.618623 2.481668 9.477545 8.978173 28 C 10.332905 10.122514 3.772718 11.688857 11.501400 29 C 9.516757 8.798194 3.758763 10.787560 10.145733 30 C 10.519778 9.991707 4.270894 11.834503 11.358792 31 C 11.868972 11.216732 5.694624 13.168424 12.572304 32 H 2.771008 3.854335 4.307780 4.000759 4.827650 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953701 4.202042 4.712422 4.239625 5.204924 35 H 4.546917 3.780458 4.080558 5.564567 4.938326 36 H 3.360265 2.960920 5.333394 4.143555 3.810359 37 H 4.562563 4.593469 4.286897 5.526245 5.547661 38 H 3.975307 2.859803 4.931766 5.023495 4.171705 39 H 3.352227 1.084794 6.559271 3.870277 2.149070 40 H 2.153697 3.868231 8.676520 1.082756 3.412560 41 H 3.840957 2.165474 8.884215 3.401755 1.083674 42 H 3.304543 4.625574 7.149605 3.949611 5.126899 43 H 7.556702 8.270394 2.221127 8.909117 9.537270 44 H 5.442337 4.662471 8.145649 5.907556 5.177380 45 H 9.206432 9.464173 2.733837 10.581695 10.814137 46 H 7.460305 6.697839 2.672942 8.696705 8.036802 47 H 11.246464 11.135024 4.648315 12.614024 12.515302 48 H 9.887339 8.919506 4.628505 11.099324 10.227209 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015678 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234159 0.000000 26 C 8.981405 3.011713 11.080041 1.404342 9.261851 27 C 8.359426 3.777738 9.799745 1.403848 8.266759 28 C 10.103773 4.394477 12.196941 2.426249 10.189299 29 C 9.553240 4.954471 11.041512 2.426297 9.290095 30 C 10.372549 5.211439 12.188590 2.807018 10.209947 31 C 11.645190 6.610796 13.462793 4.230759 11.347717 32 H 4.770001 4.221318 4.859740 5.680580 5.927198 33 H 3.262626 3.774059 6.107616 4.757477 3.892978 34 H 2.650980 4.422582 5.192514 6.020996 4.134866 35 H 6.310531 4.895821 5.697984 4.861719 6.502512 36 H 5.952619 5.809977 4.304384 6.361606 6.444822 37 H 6.866544 4.715936 5.935543 5.297395 7.529011 38 H 3.742339 5.586283 5.068580 5.674460 3.229594 39 H 4.618486 7.203052 3.374069 7.385815 4.196534 40 H 4.577168 8.523346 2.162685 10.010633 5.859955 41 H 5.573528 9.382946 2.144536 9.808624 5.262129 42 H 1.081447 6.861784 4.813634 8.359142 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844125 1.080972 45 H 8.996193 2.704569 11.294482 2.164001 9.484771 46 H 7.834358 4.049565 8.919989 2.147520 7.655903 47 H 10.903341 5.051732 13.173586 3.409847 11.039523 48 H 9.984791 5.899787 11.222011 3.410148 9.529528 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802079 6.137278 8.069459 7.515551 8.390461 33 H 5.741063 5.209339 6.884894 6.446819 7.200033 34 H 6.968991 6.610292 8.231662 7.929725 8.666340 35 H 6.237943 4.591992 7.165651 5.782387 6.978710 36 H 7.689029 6.282067 8.735392 7.520615 8.669845 37 H 6.525645 5.380223 7.588824 6.625051 7.640021 38 H 6.927716 5.477788 7.828267 6.573599 7.680971 39 H 8.745037 7.051311 9.651847 8.141083 9.390681 40 H 11.157762 10.306813 12.405431 11.642963 12.637150 41 H 11.167966 9.505736 12.116070 10.595911 11.863545 42 H 9.267099 8.844343 10.465035 10.091687 10.850365 43 H 2.895434 4.318185 4.228778 5.310943 5.282414 44 H 9.871565 8.744928 10.700538 9.666191 10.613161 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873383 2.146850 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525658 3.316513 0.000000 34 H 10.042062 2.568175 1.776905 0.000000 35 H 8.212490 3.060543 4.277596 4.711522 0.000000 36 H 9.939488 2.498364 4.737839 4.517160 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555720 3.492005 3.459659 39 H 10.549097 4.303485 4.500032 4.654179 3.452647 40 H 13.996527 4.535663 6.139005 4.710074 6.449229 41 H 13.014378 5.802454 6.568517 6.208113 5.489293 42 H 12.167160 4.674465 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583007 5.177586 5.960976 44 H 11.668119 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825704 6.881529 6.736957 46 H 4.595249 5.571590 4.830425 6.194140 3.668962 47 H 2.673511 8.947458 7.715795 9.021614 8.206356 48 H 2.673172 8.046935 7.012831 8.528808 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104050 4.639253 2.387842 0.000000 40 H 4.960542 6.192838 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500611 4.299698 42 H 6.162540 6.978821 4.552290 5.275181 4.177123 43 H 6.856770 5.698230 6.559153 8.254742 9.361437 44 H 7.136285 8.290829 3.751838 4.565414 6.644436 45 H 8.031276 6.813739 7.362314 9.210993 11.165106 46 H 5.407507 4.681463 4.687161 6.078932 9.574620 47 H 9.740696 8.542522 8.813429 10.690440 13.293836 48 H 7.737331 6.977527 6.755383 8.162063 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422132 7.509674 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576961 9.168728 2.217595 10.168292 0.000000 46 H 8.515171 8.369233 4.798170 8.110252 4.296964 47 H 13.152767 11.223704 4.673012 11.555617 2.455545 48 H 10.572269 10.600296 6.336224 9.806966 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831189074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1628 1464. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000597 -0.000004489 -0.000002159 2 9 -0.000000409 -0.000003194 -0.000002490 3 9 0.000000389 0.000002259 -0.000003310 4 8 0.000000276 0.000002049 0.000000686 5 7 -0.000000298 -0.000001632 0.000003036 6 7 -0.000000052 -0.000000335 -0.000001190 7 7 -0.000000108 0.000000294 0.000004534 8 7 -0.000000378 -0.000001684 0.000005099 9 7 0.000000420 0.000003353 0.000003511 10 6 0.000000004 0.000000074 -0.000000445 11 6 -0.000000013 -0.000000491 -0.000002618 12 6 -0.000000326 -0.000001995 0.000001279 13 6 0.000000103 0.000000679 -0.000001257 14 6 0.000000344 0.000001614 -0.000004170 15 6 -0.000000181 -0.000001488 -0.000001928 16 6 -0.000000046 -0.000000957 -0.000002265 17 6 0.000000466 0.000002896 -0.000000947 18 6 -0.000000259 -0.000001697 -0.000000630 19 6 -0.000000014 -0.000000510 -0.000002899 20 6 0.000000584 0.000003480 -0.000001673 21 6 -0.000000516 -0.000002731 0.000003502 22 6 -0.000000585 -0.000004038 -0.000001034 23 6 0.000000358 0.000001762 -0.000002654 24 6 -0.000000091 -0.000000653 0.000000265 25 6 -0.000000081 0.000000125 0.000005624 26 6 -0.000000201 -0.000001974 0.000000803 27 6 0.000000257 0.000001763 0.000000460 28 6 -0.000000188 -0.000000957 0.000001455 29 6 0.000000520 0.000002803 0.000001483 30 6 0.000000238 0.000001444 0.000001950 31 6 0.000000107 0.000002444 0.000002861 32 1 -0.000000177 -0.000001838 -0.000003597 33 1 -0.000000378 -0.000002099 0.000002091 34 1 -0.000000542 -0.000003606 0.000000395 35 1 0.000000524 0.000002958 -0.000003231 36 1 0.000000478 0.000002321 -0.000004697 37 1 0.000000324 0.000001156 -0.000005748 38 1 0.000000270 0.000002101 0.000002228 39 1 0.000000619 0.000004211 -0.000000225 40 1 -0.000000182 -0.000001838 -0.000003681 41 1 0.000000803 0.000005212 -0.000001461 42 1 -0.000000695 -0.000004268 0.000002482 43 1 -0.000000780 -0.000005457 -0.000000843 44 1 0.000000021 0.000001411 0.000006995 45 1 -0.000000614 -0.000003871 0.000000527 46 1 0.000000389 0.000002793 0.000000178 47 1 -0.000000392 -0.000002046 0.000002015 48 1 0.000000612 0.000004646 0.000001691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006995 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000020 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 72 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 -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 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00287 0.00481 0.00535 Eigenvalues --- 0.00554 0.00987 0.01327 0.01473 0.01505 Eigenvalues --- 0.01525 0.01805 0.01902 0.02033 0.02043 Eigenvalues --- 0.02116 0.02123 0.02132 0.02157 0.02171 Eigenvalues --- 0.02176 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02282 0.02360 Eigenvalues --- 0.02392 0.02469 0.02878 0.03898 0.04053 Eigenvalues --- 0.04685 0.04891 0.05063 0.05473 0.05636 Eigenvalues --- 0.05676 0.05912 0.06247 0.06363 0.07045 Eigenvalues --- 0.07834 0.08230 0.08328 0.09296 0.12383 Eigenvalues --- 0.14636 0.15731 0.15845 0.15989 0.16000 Eigenvalues --- 0.16003 0.16005 0.16009 0.16011 0.16035 Eigenvalues --- 0.16055 0.16085 0.16122 0.16349 0.17391 Eigenvalues --- 0.17639 0.19422 0.19599 0.21335 0.22001 Eigenvalues --- 0.22568 0.23076 0.23405 0.23445 0.23840 Eigenvalues --- 0.24184 0.24321 0.24725 0.24948 0.24993 Eigenvalues --- 0.25080 0.25258 0.25754 0.26048 0.27225 Eigenvalues --- 0.27544 0.28746 0.29451 0.30352 0.30915 Eigenvalues --- 0.32301 0.33243 0.33812 0.34356 0.34387 Eigenvalues --- 0.34514 0.34560 0.34629 0.34822 0.35341 Eigenvalues --- 0.35383 0.35471 0.35496 0.35558 0.35652 Eigenvalues --- 0.35696 0.35800 0.35989 0.36065 0.36653 Eigenvalues --- 0.36991 0.41586 0.42263 0.42509 0.42821 Eigenvalues --- 0.43235 0.44088 0.45198 0.45326 0.45748 Eigenvalues --- 0.46752 0.47097 0.47180 0.47370 0.47720 Eigenvalues --- 0.48010 0.48305 0.49777 0.50269 0.51080 Eigenvalues --- 0.52204 0.53504 0.54713 0.55513 0.58921 Eigenvalues --- 0.62457 0.63195 1.22669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.91193204D-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= 1.07347821D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000410 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63916 -0.00000 0.00000 -0.00000 -0.00000 2.63916 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.921692D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463332 2.590224 2 9 0 -3.559237 -1.032241 1.725580 3 9 0 -6.951384 -0.992168 -1.509289 4 8 0 -0.808942 0.390010 -1.203141 5 7 0 -2.248180 1.997368 0.860092 6 7 0 1.598801 -1.026099 0.197811 7 7 0 -2.025975 2.787793 -0.225280 8 7 0 -3.928461 3.412571 0.843222 9 7 0 8.788622 0.601334 -1.730260 10 6 0 -1.522583 -0.148614 -0.111014 11 6 0 -0.843423 -1.504852 0.246835 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387954 -0.484412 14 6 0 -0.758663 -2.413166 -0.975007 15 6 0 0.514968 -1.314129 0.856839 16 6 0 -3.938973 -0.816878 0.439991 17 6 0 -3.441782 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032973 19 6 0 -5.272552 -1.026811 0.130730 20 6 0 -4.769496 -0.370994 -2.151258 21 6 0 -3.388888 2.375587 1.466477 22 6 0 2.413390 -1.098334 2.367221 23 6 0 -5.663613 -0.796057 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062770 3.616442 -0.179612 26 6 0 5.137469 -0.439743 1.264465 27 6 0 4.124788 -0.398459 -0.927107 28 6 0 6.368049 -0.137399 0.709298 29 6 0 5.351209 -0.096004 -1.494298 30 6 0 6.486146 0.037160 -0.679484 31 6 0 7.750334 0.347190 -1.256327 32 1 0 -1.484368 -1.973051 1.002716 33 1 0 -0.378955 1.148511 1.184843 34 1 0 -1.743003 0.371847 2.017646 35 1 0 -0.114834 -1.967039 -1.734302 36 1 0 -1.749478 -2.572391 -1.408162 37 1 0 -0.344341 -3.385411 -0.699412 38 1 0 -1.062430 1.327939 -1.271246 39 1 0 -2.720117 0.155200 -2.527648 40 1 0 -5.976212 -1.355164 0.885321 41 1 0 -5.111551 -0.201555 -3.165476 42 1 0 -3.769936 1.876586 2.347005 43 1 0 3.086805 -1.061548 3.211688 44 1 0 -3.185818 4.400341 -0.913684 45 1 0 5.065974 -0.571328 2.339734 46 1 0 3.243800 -0.501665 -1.551118 47 1 0 7.244014 -0.034499 1.340905 48 1 0 5.441023 0.039117 -2.567060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743199 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898926 3.412692 6.055693 2.985287 0.000000 6 N 2.573682 5.379542 8.719003 3.124941 4.937533 7 N 5.808852 4.555152 6.340066 2.861249 1.360949 8 N 6.984108 4.546563 5.837302 4.801549 2.196913 9 N 9.350946 12.925982 15.822006 9.614351 11.422339 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908057 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128358 6.376087 2.812893 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309871 17 C 6.201119 3.618143 3.614738 2.754825 3.624875 18 C 2.543709 6.285949 9.968466 4.345192 5.724410 19 C 6.526277 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357673 4.142950 4.586327 21 C 5.760774 3.421906 5.734835 4.210166 1.346093 22 C 1.710956 6.007358 10.135956 5.034489 5.795260 23 C 7.475527 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174541 6.764821 25 C 6.932887 5.048414 6.174840 4.066598 2.089484 26 C 4.689986 8.729054 12.415283 6.491331 7.787865 27 C 4.984894 8.153690 11.107340 5.003955 7.039090 28 C 6.064859 10.019211 13.529969 7.446125 8.878027 29 C 6.297766 9.520516 12.335200 6.186150 8.226548 30 C 6.765228 10.384492 13.502419 7.322365 9.083015 31 C 8.184375 11.777139 14.764769 8.559549 10.352421 32 H 2.793324 2.390134 6.095946 3.302432 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153498 2.314190 6.436384 3.353546 2.058507 35 H 4.440150 4.970769 6.909372 2.513881 5.196015 36 H 4.847509 3.932891 5.437570 3.114876 5.126049 37 H 3.965920 4.664070 7.073650 3.837108 5.918696 38 H 5.100157 4.559108 6.333983 0.973964 2.529178 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946318 2.579163 2.610916 5.840204 5.013814 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630737 2.981918 5.763885 4.856020 2.131018 43 H 2.444739 6.810232 11.093137 6.064205 6.583999 44 H 7.886949 6.051289 6.604043 4.670769 3.130451 45 H 4.407689 8.659325 12.625727 6.927538 7.892046 46 H 4.925533 7.569648 10.207063 4.164239 6.497765 47 H 6.759201 10.856044 14.510343 8.455914 9.719126 48 H 7.127218 10.028921 12.480152 6.406674 8.643146 6 7 8 9 10 6 N 0.000000 7 N 5.278615 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619680 11.135577 13.275920 0.000000 10 C 3.257052 2.981433 4.402368 10.464479 0.000000 11 C 2.489190 4.477513 5.835596 10.055904 1.558427 12 C 3.652324 2.430931 3.608276 10.591468 1.545994 13 C 4.679384 3.327900 4.134500 11.881992 1.529523 14 C 2.976087 5.405381 6.876975 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547014 4.134707 4.248640 12.988957 2.566929 17 C 5.484113 3.634067 4.472935 12.254989 2.548076 18 C 1.377707 6.113934 7.898170 6.863908 4.426150 19 C 6.871680 5.021773 4.692796 14.276930 3.859007 20 C 6.819273 4.605891 4.897919 13.599456 3.841157 21 C 6.169118 2.211219 1.324735 12.714513 3.513283 22 C 2.318429 6.444456 7.930316 7.766711 4.747157 23 C 7.395596 5.195046 4.981770 14.530046 4.325591 24 C 2.451993 6.931051 8.879271 5.400050 5.563462 25 C 6.589831 1.328039 1.355423 12.326836 4.068480 26 C 3.742156 7.996953 9.859455 4.835611 6.806834 27 C 2.835486 6.962517 9.083657 4.836940 5.711499 28 C 4.878231 8.938111 10.892123 3.515159 7.933165 29 C 4.220057 8.021817 10.192467 3.515361 7.011795 30 C 5.078022 8.957036 11.053328 2.593033 8.031028 31 C 6.468524 10.128960 12.255567 1.169291 9.356525 32 H 3.324232 4.946408 5.916414 10.937593 2.137855 33 H 3.100754 2.718155 4.223939 9.635440 2.160940 34 H 4.053850 3.308714 3.924474 11.180992 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022579 5.496111 6.755476 11.010351 2.758400 37 H 3.185462 6.415696 7.838252 10.018374 3.494471 38 H 3.844707 2.038047 4.126839 9.888472 1.933413 39 H 5.241817 3.565568 4.840798 11.544953 2.714131 40 H 7.613263 5.831115 5.189061 15.121821 4.720515 41 H 7.551185 5.205932 5.525510 13.997117 4.713092 42 H 6.470544 3.238572 2.155399 13.265283 3.897933 43 H 3.361379 7.264345 8.651089 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589141 4.909543 45 H 4.100725 8.255831 9.950420 5.638980 7.042297 46 H 2.457602 6.352079 8.514425 5.656302 4.991688 47 H 5.844515 9.815852 11.702742 3.496019 8.886749 48 H 4.851997 8.294288 10.526037 3.496104 7.386421 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500957 17 C 3.558520 3.649700 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807437 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406630 5.984236 5.406085 22 C 3.907445 4.479523 6.147689 4.791784 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931254 5.629301 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681898 8.310135 6.608631 4.722099 27 C 5.223539 6.024155 7.124952 5.282938 4.129372 28 C 7.354531 7.856885 9.433624 7.668509 5.972020 29 C 6.587099 7.303736 8.403611 6.555109 5.513702 30 C 7.547082 8.138800 9.484077 7.653672 6.311991 31 C 8.918645 9.476169 10.789511 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895445 4.204901 3.047691 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895141 2.130899 3.585316 4.907082 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617772 5.720845 3.426245 5.351355 7.005324 42 H 4.940578 2.866759 3.709313 6.205280 5.546319 43 H 4.943032 5.331659 7.141330 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338192 6.753948 8.535222 6.950272 4.843799 46 H 4.576506 5.518790 6.321872 4.472745 3.728925 47 H 8.292500 8.711054 10.397975 8.663968 6.866719 48 H 7.056636 7.811194 8.691439 6.854519 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398249 4.132818 6.915237 4.112021 4.747398 22 C 6.644242 7.238613 1.376670 8.005043 8.517014 23 C 2.366482 2.386088 8.639545 1.387458 1.386664 24 C 7.937634 7.779128 1.463986 9.284299 9.147339 25 C 4.561355 4.133157 7.410138 5.151625 4.764446 26 C 9.121611 9.109676 2.503675 10.488018 10.479496 27 C 8.189522 7.618622 2.481668 9.477543 8.978172 28 C 10.332905 10.122516 3.772718 11.688857 11.501402 29 C 9.516755 8.798193 3.758763 10.787558 10.145732 30 C 10.519777 9.991707 4.270894 11.834502 11.358793 31 C 11.868971 11.216732 5.694624 13.168423 12.572304 32 H 2.771007 3.854335 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202041 4.712421 4.239624 5.204924 35 H 4.546918 3.780460 4.080558 5.564568 4.938328 36 H 3.360266 2.960922 5.333394 4.143556 3.810361 37 H 4.562563 4.593470 4.286897 5.526245 5.547663 38 H 3.975308 2.859803 4.931766 5.023496 4.171706 39 H 3.352227 1.084794 6.559273 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304546 4.625574 7.149604 3.949613 5.126900 43 H 7.556701 8.270395 2.221127 8.909117 9.537270 44 H 5.442338 4.662469 8.145648 5.907557 5.177379 45 H 9.206433 9.464176 2.733837 10.581696 10.814140 46 H 7.460302 6.697836 2.672942 8.696703 8.036800 47 H 11.246464 11.135026 4.648315 12.614024 12.515304 48 H 9.887336 8.919504 4.628505 11.099322 10.227208 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715851 8.826915 0.000000 24 C 8.015676 2.532543 9.799258 0.000000 25 C 2.087027 7.661841 5.218808 8.234156 0.000000 26 C 8.981406 3.011714 11.080042 1.404342 9.261853 27 C 8.359420 3.777738 9.799745 1.403848 8.266751 28 C 10.103773 4.394477 12.196942 2.426249 10.189300 29 C 9.553233 4.954471 11.041511 2.426297 9.290087 30 C 10.372545 5.211439 12.188590 2.807018 10.209943 31 C 11.645185 6.610796 13.462793 4.230759 11.347712 32 H 4.770002 4.221318 4.859739 5.680580 5.927199 33 H 3.262626 3.774059 6.107615 4.757475 3.892978 34 H 2.650980 4.422583 5.192514 6.020994 4.134866 35 H 6.310532 4.895821 5.697985 4.861719 6.502511 36 H 5.952621 5.809977 4.304385 6.361606 6.444821 37 H 6.866545 4.715935 5.935544 5.297396 7.529011 38 H 3.742339 5.586284 5.068581 5.674459 3.229593 39 H 4.618485 7.203053 3.374069 7.385816 4.196532 40 H 4.577170 8.523345 2.162685 10.010632 5.859957 41 H 5.573528 9.382947 2.144536 9.808625 5.262128 42 H 1.081447 6.861784 4.813635 8.359140 3.148170 43 H 7.536197 1.080725 9.794390 2.938618 8.438115 44 H 3.131458 8.505933 5.763082 8.844123 1.080972 45 H 8.996198 2.704569 11.294484 2.164001 9.484778 46 H 7.834348 4.049565 8.919987 2.147520 7.655891 47 H 10.903342 5.051732 13.173587 3.409847 11.039526 48 H 9.984781 5.899787 11.222010 3.410148 9.529516 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714932 3.716042 2.451372 2.451296 1.423741 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741065 5.209333 6.884894 6.446813 7.200030 34 H 6.968992 6.610288 8.231662 7.929721 8.666338 35 H 6.237943 4.591994 7.165650 5.782388 6.978710 36 H 7.689028 6.282069 8.735391 7.520616 8.669845 37 H 6.525643 5.380227 7.588823 6.625055 7.640023 38 H 6.927718 5.477783 7.828268 6.573594 7.680969 39 H 8.745040 7.051311 9.651849 8.141082 9.390682 40 H 11.157762 10.306812 12.405431 11.642961 12.637149 41 H 11.167968 9.505736 12.116072 10.595911 11.863546 42 H 9.267099 8.844337 10.465035 10.091680 10.850361 43 H 2.895435 4.318185 4.228778 5.310943 5.282414 44 H 9.871568 8.744919 10.700538 9.666181 10.613156 45 H 1.085648 3.404111 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873383 2.146850 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159043 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525654 3.316513 0.000000 34 H 10.042059 2.568175 1.776905 0.000000 35 H 8.212490 3.060543 4.277595 4.711522 0.000000 36 H 9.939488 2.498364 4.737839 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867181 4.030567 2.555720 3.492005 3.459659 39 H 10.549098 4.303486 4.500032 4.654179 3.452650 40 H 13.996526 4.535662 6.139005 4.710073 6.449230 41 H 13.014379 5.802454 6.568517 6.208112 5.489296 42 H 12.167156 4.674467 3.657795 2.545815 6.692555 43 H 6.610311 5.158103 4.583008 5.177587 5.960976 44 H 11.668113 6.869326 4.780867 5.186826 7.116732 45 H 4.580516 6.830771 5.825709 6.881532 6.736955 46 H 4.595248 5.571590 4.830416 6.194134 3.668965 47 H 2.673511 8.947458 7.715797 9.021616 8.206355 48 H 2.673172 8.046935 7.012822 8.528802 5.965375 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104052 4.639254 2.387842 0.000000 40 H 4.960543 6.192838 5.999590 4.952950 0.000000 41 H 4.473539 6.240569 4.724706 2.500611 4.299698 42 H 6.162542 6.978823 4.552290 5.275181 4.177126 43 H 6.856770 5.698229 6.559154 8.254744 9.361436 44 H 7.136285 8.290828 3.751837 4.565411 6.644438 45 H 8.031274 6.813736 7.362318 9.210997 11.165106 46 H 5.407510 4.681470 4.687152 6.078930 9.574618 47 H 9.740695 8.542519 8.813431 10.690443 13.293836 48 H 7.737333 6.977532 6.755375 8.162061 12.009006 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509674 0.000000 44 H 5.473250 4.164447 9.284219 0.000000 45 H 11.576964 9.168732 2.217595 10.168298 0.000000 46 H 8.515169 8.369225 4.798170 8.110238 4.296964 47 H 13.152770 11.223705 4.673012 11.555620 2.455545 48 H 10.572268 10.600287 6.336224 9.806952 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831400385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2646 2160. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000650 -0.000004490 -0.000002114 2 9 -0.000000411 -0.000003166 -0.000002531 3 9 0.000000503 0.000002279 -0.000003293 4 8 0.000000301 0.000001959 0.000000637 5 7 -0.000000407 -0.000001621 0.000003186 6 7 0.000000061 -0.000000276 -0.000001088 7 7 -0.000000006 0.000000200 0.000004498 8 7 -0.000000374 -0.000001717 0.000005157 9 7 0.000000498 0.000003375 0.000003453 10 6 0.000000086 0.000000103 -0.000000426 11 6 0.000000011 -0.000000507 -0.000002607 12 6 -0.000000331 -0.000001946 0.000001274 13 6 0.000000198 0.000000647 -0.000001127 14 6 0.000000360 0.000001615 -0.000004164 15 6 -0.000000186 -0.000001511 -0.000001948 16 6 -0.000000250 -0.000001029 -0.000002163 17 6 0.000000441 0.000002923 -0.000001082 18 6 -0.000000117 -0.000001691 -0.000000714 19 6 0.000000042 -0.000000467 -0.000003025 20 6 0.000000445 0.000003447 -0.000001664 21 6 -0.000000452 -0.000002711 0.000003348 22 6 -0.000000549 -0.000004008 -0.000001176 23 6 0.000000317 0.000001726 -0.000002527 24 6 -0.000000150 -0.000000651 0.000000125 25 6 -0.000000202 0.000000192 0.000005692 26 6 -0.000000600 -0.000002051 0.000000744 27 6 0.000000247 0.000001733 0.000000782 28 6 -0.000000172 -0.000001009 0.000001893 29 6 0.000000047 0.000002737 0.000001323 30 6 0.000000112 0.000001431 0.000001831 31 6 0.000000498 0.000002532 0.000002744 32 1 -0.000000189 -0.000001835 -0.000003597 33 1 -0.000000360 -0.000002116 0.000002093 34 1 -0.000000547 -0.000003602 0.000000386 35 1 0.000000526 0.000002964 -0.000003235 36 1 0.000000447 0.000002321 -0.000004708 37 1 0.000000318 0.000001162 -0.000005747 38 1 0.000000236 0.000002141 0.000002230 39 1 0.000000678 0.000004236 -0.000000260 40 1 -0.000000148 -0.000001825 -0.000003706 41 1 0.000000826 0.000005219 -0.000001472 42 1 -0.000000683 -0.000004254 0.000002441 43 1 -0.000000806 -0.000005460 -0.000000847 44 1 0.000000032 0.000001406 0.000006995 45 1 -0.000000551 -0.000003848 0.000000506 46 1 0.000000485 0.000002802 0.000000193 47 1 -0.000000265 -0.000002019 0.000002044 48 1 0.000000690 0.000004659 0.000001648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006995 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000045 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 73 Trust test= 0.00D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00218 0.00288 0.00480 0.00537 Eigenvalues --- 0.00555 0.00987 0.01327 0.01474 0.01505 Eigenvalues --- 0.01524 0.01805 0.01902 0.02033 0.02043 Eigenvalues --- 0.02116 0.02122 0.02133 0.02157 0.02171 Eigenvalues --- 0.02176 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02282 0.02363 Eigenvalues --- 0.02391 0.02469 0.02876 0.03898 0.04058 Eigenvalues --- 0.04688 0.04890 0.05064 0.05474 0.05636 Eigenvalues --- 0.05676 0.05914 0.06254 0.06367 0.07044 Eigenvalues --- 0.07831 0.08233 0.08327 0.09298 0.12383 Eigenvalues --- 0.14627 0.15731 0.15849 0.15989 0.16000 Eigenvalues --- 0.16002 0.16005 0.16009 0.16012 0.16035 Eigenvalues --- 0.16056 0.16085 0.16120 0.16351 0.17388 Eigenvalues --- 0.17640 0.19418 0.19596 0.21328 0.21999 Eigenvalues --- 0.22568 0.23045 0.23406 0.23443 0.23847 Eigenvalues --- 0.24182 0.24318 0.24724 0.24950 0.24993 Eigenvalues --- 0.25082 0.25265 0.25754 0.26048 0.27231 Eigenvalues --- 0.27539 0.28728 0.29451 0.30356 0.30924 Eigenvalues --- 0.32301 0.33263 0.33816 0.34354 0.34404 Eigenvalues --- 0.34514 0.34560 0.34640 0.34821 0.35340 Eigenvalues --- 0.35382 0.35474 0.35505 0.35562 0.35656 Eigenvalues --- 0.35686 0.35801 0.35980 0.36060 0.36684 Eigenvalues --- 0.36959 0.41574 0.42260 0.42516 0.42801 Eigenvalues --- 0.43301 0.44081 0.45201 0.45317 0.45791 Eigenvalues --- 0.46755 0.47084 0.47227 0.47373 0.47720 Eigenvalues --- 0.48022 0.48308 0.49798 0.50328 0.51094 Eigenvalues --- 0.52203 0.53509 0.54719 0.55507 0.58923 Eigenvalues --- 0.62468 0.63184 1.22640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.22416658D-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= 1.07254292D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000486 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 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-0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D103 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D106 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D113 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D114 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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=-8.858769D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559237 -1.032240 1.725579 3 9 0 -6.951384 -0.992167 -1.509289 4 8 0 -0.808942 0.390011 -1.203141 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787795 -0.225277 8 7 0 -3.928464 3.412568 0.843226 9 7 0 8.788624 0.601330 -1.730260 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439990 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026810 0.130729 20 6 0 -4.769496 -0.370993 -2.151258 21 6 0 -3.388890 2.375583 1.466480 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179607 26 6 0 5.137467 -0.439735 1.264466 27 6 0 4.124790 -0.398468 -0.927108 28 6 0 6.368048 -0.137392 0.709300 29 6 0 5.351212 -0.096014 -1.494300 30 6 0 6.486147 0.037158 -0.679484 31 6 0 7.750337 0.347186 -1.256327 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378955 1.148512 1.184843 34 1 0 -1.743001 0.371846 2.017646 35 1 0 -0.114834 -1.967037 -1.734305 36 1 0 -1.749477 -2.572388 -1.408165 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327941 -1.271245 39 1 0 -2.720116 0.155201 -2.527648 40 1 0 -5.976212 -1.355164 0.885320 41 1 0 -5.111551 -0.201554 -3.165476 42 1 0 -3.769937 1.876581 2.347006 43 1 0 3.086805 -1.061548 3.211687 44 1 0 -3.185821 4.400342 -0.913678 45 1 0 5.065971 -0.571312 2.339736 46 1 0 3.243804 -0.501680 -1.551120 47 1 0 7.244011 -0.034485 1.340907 48 1 0 5.441028 0.039100 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412690 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937534 7 N 5.808850 4.555150 6.340066 2.861251 1.360949 8 N 6.984106 4.546558 5.837300 4.801550 2.196913 9 N 9.350947 12.925984 15.822007 9.614354 11.422343 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376086 2.812892 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285949 9.968466 4.345192 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760772 3.421902 5.734833 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034489 5.795259 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174542 6.764822 25 C 6.932885 5.048411 6.174839 4.066599 2.089484 26 C 4.689985 8.729053 12.415282 6.491329 7.787861 27 C 4.984894 8.153693 11.107342 5.003960 7.039097 28 C 6.064859 10.019210 13.529968 7.446125 8.878025 29 C 6.297766 9.520518 12.335201 6.186154 8.226554 30 C 6.765228 10.384493 13.502419 7.322367 9.083018 31 C 8.184376 11.777141 14.764770 8.559551 10.352425 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909371 2.513881 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126048 37 H 3.965921 4.664072 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946318 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407344 42 H 5.630734 2.981913 5.763882 4.856020 2.131017 43 H 2.444739 6.810232 11.093136 6.064205 6.583997 44 H 7.886947 6.051286 6.604042 4.670770 3.130451 45 H 4.407689 8.659322 12.625725 6.927534 7.892038 46 H 4.925533 7.569652 10.207066 4.164248 6.497776 47 H 6.759200 10.856043 14.510342 8.455911 9.719121 48 H 7.127218 10.028924 12.480155 6.406680 8.643156 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135582 13.275926 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835595 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591471 1.545994 13 C 4.679384 3.327900 4.134499 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541310 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484114 3.634069 4.472935 12.254991 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426150 19 C 6.871680 5.021772 4.692793 14.276932 3.859007 20 C 6.819274 4.605892 4.897918 13.599458 3.841158 21 C 6.169118 2.211219 1.324735 12.714518 3.513282 22 C 2.318429 6.444455 7.930315 7.766712 4.747157 23 C 7.395596 5.195046 4.981768 14.530047 4.325591 24 C 2.451993 6.931053 8.879273 5.400050 5.563462 25 C 6.589833 1.328040 1.355423 12.326842 4.068480 26 C 3.742156 7.996950 9.859452 4.835612 6.806832 27 C 2.835486 6.962526 9.083666 4.836941 5.711502 28 C 4.878230 8.938109 10.892121 3.515160 7.933164 29 C 4.220057 8.021826 10.192476 3.515362 7.011798 30 C 5.078022 8.957040 11.053333 2.593033 8.031029 31 C 6.468525 10.128965 12.255573 1.169291 9.356527 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100755 2.718155 4.223940 9.635442 2.160940 34 H 4.053850 3.308713 3.924474 11.180993 2.202421 35 H 2.748632 5.342102 7.080083 9.266504 2.814870 36 H 4.022579 5.496111 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844708 2.038049 4.126840 9.888475 1.933413 39 H 5.241816 3.565571 4.840799 11.544954 2.714131 40 H 7.613263 5.831114 5.189057 15.121822 4.720515 41 H 7.551185 5.205934 5.525511 13.997119 4.713092 42 H 6.470544 3.238572 2.155399 13.265286 3.897932 43 H 3.361379 7.264344 8.651088 7.726496 5.755020 44 H 7.319445 2.102247 2.148005 12.589148 4.909543 45 H 4.100724 8.255822 9.950412 5.638981 7.042293 46 H 2.457602 6.352094 8.514438 5.656302 4.991694 47 H 5.844515 9.815848 11.702737 3.496020 8.886747 48 H 4.851997 8.294302 10.526050 3.496104 7.386426 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406628 5.984234 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681894 8.310133 6.608633 4.722099 27 C 5.223539 6.024160 7.124955 5.282936 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972019 29 C 6.587099 7.303741 8.403613 6.555107 5.513702 30 C 7.547082 8.138802 9.484078 7.653672 6.311991 31 C 8.918645 9.476171 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585315 4.907082 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940576 2.866758 3.709311 6.205278 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457935 4.455186 4.811632 7.233168 7.034611 45 H 6.338191 6.753941 8.535218 6.950275 4.843799 46 H 4.576506 5.518798 6.321877 4.472742 3.728925 47 H 8.292500 8.711050 10.397973 8.663970 6.866719 48 H 7.056636 7.811201 8.691443 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132818 6.915237 4.112018 4.747397 22 C 6.644242 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561353 4.133158 7.410139 5.151623 4.764446 26 C 9.121610 9.109674 2.503675 10.488017 10.479495 27 C 8.189524 7.618625 2.481668 9.477545 8.978175 28 C 10.332904 10.122515 3.772718 11.688856 11.501401 29 C 9.516757 8.798196 3.758763 10.787560 10.145735 30 C 10.519778 9.991708 4.270894 11.834503 11.358794 31 C 11.868972 11.216734 5.694624 13.168424 12.572306 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953702 4.202042 4.712420 4.239625 5.204925 35 H 4.546918 3.780459 4.080559 5.564568 4.938327 36 H 3.360266 2.960920 5.333394 4.143556 3.810360 37 H 4.562564 4.593469 4.286897 5.526245 5.547662 38 H 3.975307 2.859803 4.931767 5.023495 4.171706 39 H 3.352227 1.084794 6.559272 3.870277 2.149071 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304542 4.625573 7.149604 3.949609 5.126899 43 H 7.556701 8.270394 2.221127 8.909116 9.537269 44 H 5.442336 4.662471 8.145649 5.907555 5.177380 45 H 9.206430 9.464173 2.733837 10.581693 10.814137 46 H 7.460306 6.697841 2.672942 8.696706 8.036804 47 H 11.246463 11.135025 4.648315 12.614023 12.515303 48 H 9.887340 8.919508 4.628504 11.099325 10.227212 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715849 8.826914 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234158 0.000000 26 C 8.981402 3.011713 11.080040 1.404342 9.261849 27 C 8.359426 3.777738 9.799747 1.403848 8.266760 28 C 10.103771 4.394477 12.196941 2.426249 10.189298 29 C 9.553240 4.954470 11.041513 2.426297 9.290097 30 C 10.372548 5.211439 12.188591 2.807018 10.209947 31 C 11.645189 6.610796 13.462794 4.230760 11.347718 32 H 4.770000 4.221318 4.859739 5.680580 5.927198 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422580 5.192514 6.020994 4.134866 35 H 6.310531 4.895822 5.697985 4.861720 6.502512 36 H 5.952619 5.809977 4.304384 6.361606 6.444821 37 H 6.866543 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586284 5.068580 5.674461 3.229595 39 H 4.618486 7.203053 3.374069 7.385816 4.196535 40 H 4.577167 8.523345 2.162685 10.010632 5.859954 41 H 5.573528 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861782 4.813633 8.359141 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844126 1.080972 45 H 8.996190 2.704569 11.294481 2.164001 9.484769 46 H 7.834359 4.049564 8.919990 2.147520 7.655906 47 H 10.903338 5.051731 13.173586 3.409847 11.039521 48 H 9.984791 5.899787 11.222013 3.410148 9.529530 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741061 5.209338 6.884892 6.446818 7.200031 34 H 6.968988 6.610291 8.231659 7.929724 8.666338 35 H 6.237944 4.591992 7.165652 5.782387 6.978711 36 H 7.689029 6.282067 8.735392 7.520615 8.669846 37 H 6.525645 5.380223 7.588825 6.625051 7.640022 38 H 6.927716 5.477790 7.828267 6.573600 7.680972 39 H 8.745038 7.051314 9.651848 8.141085 9.390683 40 H 11.157761 10.306814 12.405430 11.642963 12.637150 41 H 11.167967 9.505738 12.116071 10.595913 11.863547 42 H 9.267096 8.844342 10.465032 10.091686 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871564 8.744930 10.700537 9.666193 10.613161 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525656 3.316513 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711521 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555720 3.492005 3.459659 39 H 10.549099 4.303485 4.500032 4.654180 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014381 5.802453 6.568517 6.208113 5.489295 42 H 12.167159 4.674464 3.657795 2.545815 6.692553 43 H 6.610311 5.158103 4.583007 5.177584 5.960976 44 H 11.668120 6.869326 4.780866 5.186826 7.116734 45 H 4.580516 6.830771 5.825701 6.881525 6.736958 46 H 4.595249 5.571589 4.830426 6.194140 3.668962 47 H 2.673512 8.947458 7.715792 9.021611 8.206357 48 H 2.673172 8.046935 7.012830 8.528807 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639253 2.387842 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500612 4.299698 42 H 6.162540 6.978821 4.552290 5.275180 4.177122 43 H 6.856770 5.698229 6.559154 8.254743 9.361435 44 H 7.136285 8.290829 3.751838 4.565414 6.644435 45 H 8.031276 6.813741 7.362313 9.210993 11.165104 46 H 5.407507 4.681462 4.687164 6.078935 9.574621 47 H 9.740697 8.542523 8.813429 10.690441 13.293835 48 H 7.737330 6.977526 6.755385 8.162065 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422132 7.509672 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576961 9.168724 2.217595 10.168289 0.000000 46 H 8.515174 8.369234 4.798170 8.110255 4.296964 47 H 13.152768 11.223701 4.673011 11.555615 2.455545 48 H 10.572272 10.600296 6.336224 9.806969 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831550472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2628 2167. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1357 387. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000665 -0.000004510 -0.000002075 2 9 -0.000000400 -0.000003179 -0.000002546 3 9 0.000000493 0.000002279 -0.000003295 4 8 0.000000308 0.000002005 0.000000661 5 7 -0.000000443 -0.000001718 0.000003272 6 7 0.000000074 -0.000000329 -0.000001044 7 7 0.000000042 0.000000274 0.000004404 8 7 -0.000000262 -0.000001807 0.000005126 9 7 0.000000525 0.000003377 0.000003460 10 6 0.000000074 0.000000087 -0.000000440 11 6 -0.000000012 -0.000000521 -0.000002624 12 6 -0.000000344 -0.000001968 0.000001244 13 6 0.000000167 0.000000666 -0.000001115 14 6 0.000000358 0.000001612 -0.000004172 15 6 -0.000000159 -0.000001463 -0.000002004 16 6 -0.000000226 -0.000001020 -0.000002150 17 6 0.000000428 0.000002926 -0.000001092 18 6 -0.000000198 -0.000001664 -0.000000775 19 6 0.000000060 -0.000000465 -0.000003017 20 6 0.000000472 0.000003454 -0.000001664 21 6 -0.000000506 -0.000002660 0.000003398 22 6 -0.000000508 -0.000004009 -0.000001151 23 6 0.000000289 0.000001721 -0.000002554 24 6 -0.000000111 -0.000000650 0.000000170 25 6 -0.000000279 0.000000261 0.000005667 26 6 -0.000000552 -0.000002025 0.000000689 27 6 0.000000271 0.000001727 0.000000783 28 6 -0.000000179 -0.000000996 0.000001837 29 6 0.000000146 0.000002742 0.000001342 30 6 0.000000178 0.000001444 0.000001844 31 6 0.000000274 0.000002483 0.000002811 32 1 -0.000000195 -0.000001845 -0.000003583 33 1 -0.000000356 -0.000002098 0.000002086 34 1 -0.000000544 -0.000003620 0.000000400 35 1 0.000000524 0.000002963 -0.000003229 36 1 0.000000461 0.000002323 -0.000004703 37 1 0.000000320 0.000001160 -0.000005744 38 1 0.000000246 0.000002143 0.000002231 39 1 0.000000666 0.000004226 -0.000000242 40 1 -0.000000159 -0.000001830 -0.000003696 41 1 0.000000831 0.000005219 -0.000001470 42 1 -0.000000675 -0.000004251 0.000002450 43 1 -0.000000800 -0.000005463 -0.000000830 44 1 0.000000044 0.000001401 0.000006984 45 1 -0.000000543 -0.000003855 0.000000509 46 1 0.000000468 0.000002811 0.000000173 47 1 -0.000000299 -0.000002026 0.000002008 48 1 0.000000695 0.000004666 0.000001666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006984 RMS 0.000002227 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 0.000000036 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 74 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 -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 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00288 0.00481 0.00537 Eigenvalues --- 0.00553 0.00988 0.01327 0.01474 0.01505 Eigenvalues --- 0.01524 0.01805 0.01903 0.02033 0.02043 Eigenvalues --- 0.02116 0.02123 0.02132 0.02157 0.02171 Eigenvalues --- 0.02176 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02282 0.02361 Eigenvalues --- 0.02392 0.02469 0.02878 0.03899 0.04057 Eigenvalues --- 0.04690 0.04891 0.05063 0.05474 0.05636 Eigenvalues --- 0.05676 0.05916 0.06252 0.06372 0.07043 Eigenvalues --- 0.07838 0.08229 0.08327 0.09299 0.12385 Eigenvalues --- 0.14632 0.15730 0.15849 0.15989 0.16000 Eigenvalues --- 0.16003 0.16005 0.16009 0.16014 0.16034 Eigenvalues --- 0.16055 0.16082 0.16123 0.16352 0.17381 Eigenvalues --- 0.17640 0.19409 0.19589 0.21280 0.21997 Eigenvalues --- 0.22567 0.23013 0.23406 0.23445 0.23844 Eigenvalues --- 0.24188 0.24302 0.24722 0.24950 0.24994 Eigenvalues --- 0.25082 0.25278 0.25759 0.26050 0.27221 Eigenvalues --- 0.27528 0.28762 0.29461 0.30362 0.30933 Eigenvalues --- 0.32309 0.33278 0.33822 0.34358 0.34403 Eigenvalues --- 0.34512 0.34560 0.34643 0.34823 0.35344 Eigenvalues --- 0.35382 0.35480 0.35507 0.35568 0.35658 Eigenvalues --- 0.35672 0.35814 0.35979 0.36064 0.36700 Eigenvalues --- 0.36921 0.41581 0.42261 0.42488 0.42772 Eigenvalues --- 0.43275 0.44080 0.45189 0.45329 0.45839 Eigenvalues --- 0.46761 0.47093 0.47246 0.47388 0.47730 Eigenvalues --- 0.48038 0.48349 0.49817 0.50346 0.51150 Eigenvalues --- 0.52207 0.53514 0.54714 0.55526 0.58919 Eigenvalues --- 0.62474 0.63191 1.22654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-7.68905380D-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= 1.07353251D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000260 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 -0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 -0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 -0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A22 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11251 0.00000 0.00000 0.00000 0.00000 2.11251 A29 2.02955 -0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92747 A33 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A40 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A41 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 0.00000 0.00000 -0.00000 -0.00000 2.00094 A46 2.08128 0.00000 0.00000 0.00000 0.00000 2.08128 A47 2.20096 -0.00000 0.00000 -0.00000 -0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 -0.00000 -0.00000 2.11310 A50 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A51 2.06670 -0.00000 0.00000 -0.00000 -0.00000 2.06670 A52 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A54 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 -0.00000 0.00000 -0.00000 -0.00000 2.13616 A56 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A58 2.10452 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08973 A78 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A79 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A80 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A81 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A82 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A83 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14171 A85 3.14211 0.00000 0.00000 0.00000 0.00000 3.14211 D1 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D2 -3.12823 0.00000 0.00000 0.00000 0.00000 -3.12823 D3 -0.00655 -0.00000 0.00000 -0.00000 -0.00000 -0.00655 D4 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D5 -2.87460 -0.00000 0.00000 0.00000 0.00000 -2.87460 D6 -0.79951 0.00000 0.00000 0.00000 0.00000 -0.79951 D7 1.32431 -0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.00384 -0.00000 0.00000 -0.00000 -0.00000 3.00384 D9 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D10 -1.03696 0.00000 0.00000 0.00000 0.00000 -1.03696 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0.00058 D121 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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=-5.074433D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463334 2.590221 2 9 0 -3.559235 -1.032241 1.725580 3 9 0 -6.951386 -0.992167 -1.509283 4 8 0 -0.808944 0.390010 -1.203144 5 7 0 -2.248179 1.997367 0.860093 6 7 0 1.598801 -1.026099 0.197809 7 7 0 -2.025975 2.787794 -0.225280 8 7 0 -3.928461 3.412569 0.843224 9 7 0 8.788625 0.601333 -1.730256 10 6 0 -1.522583 -0.148613 -0.111016 11 6 0 -0.843423 -1.504852 0.246831 12 6 0 -1.420193 0.829669 1.081702 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975012 15 6 0 0.514968 -1.314130 0.856836 16 6 0 -3.938973 -0.816877 0.439992 17 6 0 -3.441785 -0.172457 -1.786960 18 6 0 2.686995 -0.897977 1.032971 19 6 0 -5.272551 -1.026810 0.130733 20 6 0 -4.769499 -0.370992 -2.151255 21 6 0 -3.388887 2.375585 1.466478 22 6 0 2.413389 -1.098335 2.367219 23 6 0 -5.663615 -0.796056 -1.180320 24 6 0 3.994997 -0.576526 0.459340 25 6 0 -3.062771 3.616442 -0.179610 26 6 0 5.137466 -0.439736 1.264467 27 6 0 4.124790 -0.398466 -0.927107 28 6 0 6.368047 -0.137392 0.709302 29 6 0 5.351212 -0.096012 -1.494298 30 6 0 6.486147 0.037159 -0.679481 31 6 0 7.750337 0.347189 -1.256324 32 1 0 -1.484368 -1.973052 1.002711 33 1 0 -0.378953 1.148511 1.184839 34 1 0 -1.742999 0.371846 2.017644 35 1 0 -0.114834 -1.967037 -1.734306 36 1 0 -1.749477 -2.572388 -1.408167 37 1 0 -0.344342 -3.385411 -0.699417 38 1 0 -1.062431 1.327940 -1.271248 39 1 0 -2.720120 0.155201 -2.527648 40 1 0 -5.976211 -1.355164 0.885324 41 1 0 -5.111556 -0.201554 -3.165473 42 1 0 -3.769933 1.876583 2.347006 43 1 0 3.086804 -1.061550 3.211687 44 1 0 -3.185819 4.400341 -0.913681 45 1 0 5.065969 -0.571314 2.339737 46 1 0 3.243805 -0.501678 -1.551120 47 1 0 7.244010 -0.034486 1.340910 48 1 0 5.441029 0.039104 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422812 0.000000 3 F 8.743196 4.687498 0.000000 4 O 4.502881 4.261963 6.303470 0.000000 5 N 4.898924 3.412691 6.055692 2.985288 0.000000 6 N 2.573683 5.379541 8.719004 3.124943 4.937532 7 N 5.808851 4.555152 6.340066 2.861250 1.360949 8 N 6.984106 4.546561 5.837299 4.801549 2.196913 9 N 9.350947 12.925982 15.822011 9.614355 11.422340 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386236 3.822953 12 C 3.503230 2.908057 6.373884 2.405711 1.448513 13 C 4.961955 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376088 2.812892 5.003904 15 C 1.756516 4.175322 7.838918 2.983346 4.312889 16 C 5.204931 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754826 3.624875 18 C 2.543710 6.285947 9.968466 4.345194 5.724408 19 C 6.526273 2.340731 2.347198 4.869333 4.338714 20 C 7.363040 4.114832 2.357672 4.142950 4.586327 21 C 5.760772 3.421904 5.734833 4.210166 1.346093 22 C 1.710956 6.007355 10.135954 5.034490 5.795258 23 C 7.475525 3.595616 1.343515 4.997510 4.861244 24 C 3.976589 7.673166 11.129760 5.174543 6.764820 25 C 6.932886 5.048413 6.174839 4.066598 2.089484 26 C 4.689985 8.729049 12.415282 6.491330 7.787859 27 C 4.984894 8.153691 11.107344 5.003961 7.039094 28 C 6.064859 10.019207 13.529969 7.446126 8.878023 29 C 6.297766 9.520516 12.335204 6.186155 8.226551 30 C 6.765227 10.384491 13.502422 7.322368 9.083015 31 C 8.184376 11.777139 14.764773 8.559553 10.352421 32 H 2.793324 2.390134 6.095945 3.302432 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153495 2.314190 6.436384 3.353546 2.058507 35 H 4.440150 4.970770 6.909374 2.513880 5.196015 36 H 4.847509 3.932893 5.437571 3.114875 5.126048 37 H 3.965921 4.664071 7.073651 3.837108 5.918696 38 H 5.100158 4.559107 6.333983 0.973964 2.529178 39 H 6.395385 4.494895 4.500793 2.337101 3.884983 40 H 6.946314 2.579163 2.610915 5.840204 5.013813 41 H 8.316083 5.198283 2.598656 4.765832 5.407343 42 H 5.630734 2.981916 5.763882 4.856019 2.131017 43 H 2.444739 6.810228 11.093134 6.064207 6.583997 44 H 7.886948 6.051288 6.604042 4.670769 3.130452 45 H 4.407689 8.659318 12.625724 6.927536 7.892036 46 H 4.925533 7.569651 10.207069 4.164248 6.497773 47 H 6.759200 10.856040 14.510342 8.455913 9.719119 48 H 7.127218 10.028923 12.480159 6.406681 8.643153 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619681 11.135580 13.275922 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835595 10.055905 1.558427 12 C 3.652324 2.430931 3.608275 10.591468 1.545994 13 C 4.679385 3.327900 4.134499 11.881995 1.529524 14 C 2.976088 5.405381 6.876974 10.040334 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547014 4.134707 4.248638 12.988958 2.566930 17 C 5.484115 3.634068 4.472934 12.254994 2.548076 18 C 1.377707 6.113934 7.898169 6.863909 4.426149 19 C 6.871680 5.021773 4.692794 14.276933 3.859007 20 C 6.819275 4.605892 4.897917 13.599462 3.841158 21 C 6.169117 2.211219 1.324735 12.714514 3.513282 22 C 2.318429 6.444455 7.930314 7.766711 4.747157 23 C 7.395597 5.195046 4.981768 14.530050 4.325591 24 C 2.451993 6.931051 8.879270 5.400051 5.563462 25 C 6.589832 1.328040 1.355423 12.326839 4.068480 26 C 3.742156 7.996948 9.859449 4.835612 6.806832 27 C 2.835486 6.962523 9.083662 4.836941 5.711502 28 C 4.878230 8.938107 10.892118 3.515160 7.933164 29 C 4.220057 8.021823 10.192472 3.515362 7.011797 30 C 5.078022 8.957037 11.053329 2.593033 8.031029 31 C 6.468525 10.128962 12.255569 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100753 2.718155 4.223939 9.635438 2.160940 34 H 4.053848 3.308714 3.924475 11.180989 2.202421 35 H 2.748633 5.342101 7.080083 9.266505 2.814870 36 H 4.022579 5.496110 6.755475 11.010352 2.758400 37 H 3.185463 6.415696 7.838251 10.018375 3.494471 38 H 3.844709 2.038048 4.126838 9.888476 1.933413 39 H 5.241819 3.565569 4.840797 11.544959 2.714131 40 H 7.613263 5.831115 5.189058 15.121822 4.720515 41 H 7.551187 5.205933 5.525509 13.997124 4.713092 42 H 6.470543 3.238572 2.155398 13.265282 3.897932 43 H 3.361378 7.264344 8.651086 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589145 4.909543 45 H 4.100724 8.255821 9.950409 5.638981 7.042293 46 H 2.457602 6.352091 8.514435 5.656302 4.991694 47 H 5.844515 9.815846 11.702734 3.496020 8.886747 48 H 4.851997 8.294298 10.526046 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829457 4.500957 17 C 3.558520 3.649701 1.396586 3.588756 4.893769 18 C 3.667446 4.456022 5.894903 4.266187 2.218537 19 C 4.456364 4.380814 2.452156 4.849725 5.839963 20 C 4.738199 4.807438 2.440928 4.651969 6.153350 21 C 4.798408 2.532521 3.406628 5.984235 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168727 6.526354 24 C 4.931253 5.629299 7.047412 5.294138 3.579478 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681892 8.310133 6.608633 4.722099 27 C 5.223539 6.024157 7.124955 5.282937 4.129372 28 C 7.354531 7.856880 9.433623 7.668510 5.972019 29 C 6.587099 7.303738 8.403614 6.555108 5.513702 30 C 7.547082 8.138799 9.484079 7.653672 6.311991 31 C 8.918645 9.476168 10.789514 8.949959 7.718548 32 H 1.096073 2.804569 2.641997 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047689 35 H 2.160871 4.177970 3.507361 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741319 39 H 3.738382 3.895141 2.130899 3.585316 4.907083 40 H 5.174514 5.056615 3.427929 5.639417 6.491371 41 H 5.617772 5.720846 3.426245 5.351356 7.005324 42 H 4.940577 2.866759 3.709311 6.205279 5.546318 43 H 4.943032 5.331657 7.141328 5.843195 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753940 8.535218 6.950275 4.843798 46 H 4.576507 5.518796 6.321878 4.472743 3.728925 47 H 8.292500 8.711048 10.397973 8.663971 6.866718 48 H 7.056636 7.811198 8.691444 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652943 6.785303 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398247 4.132817 6.915235 4.112019 4.747396 22 C 6.644240 7.238613 1.376670 8.005040 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779130 1.463986 9.284299 9.147341 25 C 4.561355 4.133157 7.410138 5.151624 4.764445 26 C 9.121608 9.109676 2.503674 10.488016 10.479496 27 C 8.189524 7.618628 2.481668 9.477546 8.978178 28 C 10.332903 10.122517 3.772717 11.688855 11.501404 29 C 9.516757 8.798199 3.758762 10.787561 10.145738 30 C 10.519778 9.991711 4.270894 11.834503 11.358797 31 C 11.868972 11.216737 5.694624 13.168425 12.572310 32 H 2.771007 3.854334 4.307780 4.000757 4.827648 33 H 4.134161 4.467380 3.689338 5.458064 5.719730 34 H 2.953701 4.202042 4.712418 4.239624 5.204924 35 H 4.546920 3.780462 4.080559 5.564570 4.938331 36 H 3.360268 2.960922 5.333395 4.143558 3.810361 37 H 4.562564 4.593471 4.286898 5.526246 5.547663 38 H 3.975308 2.859803 4.931767 5.023495 4.171706 39 H 3.352227 1.084795 6.559275 3.870277 2.149071 40 H 2.153697 3.868231 8.676517 1.082756 3.412560 41 H 3.840957 2.165474 8.884218 3.401755 1.083674 42 H 3.304543 4.625573 7.149601 3.949610 5.126898 43 H 7.556699 8.270394 2.221127 8.909113 9.537269 44 H 5.442338 4.662469 8.145648 5.907556 5.177379 45 H 9.206428 9.464174 2.733837 10.581691 10.814138 46 H 7.460306 6.697844 2.672941 8.696707 8.036808 47 H 11.246462 11.135027 4.648315 12.614022 12.515305 48 H 9.887340 8.919512 4.628504 11.099327 10.227216 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715849 8.826914 0.000000 24 C 8.015674 2.532543 9.799259 0.000000 25 C 2.087027 7.661840 5.218807 8.234157 0.000000 26 C 8.981399 3.011712 11.080041 1.404342 9.261848 27 C 8.359423 3.777737 9.799749 1.403848 8.266758 28 C 10.103768 4.394476 12.196942 2.426249 10.189296 29 C 9.553236 4.954470 11.041516 2.426297 9.290093 30 C 10.372544 5.211438 12.188593 2.807018 10.209945 31 C 11.645185 6.610795 13.462796 4.230760 11.347715 32 H 4.770001 4.221318 4.859738 5.680579 5.927198 33 H 3.262626 3.774058 6.107615 4.757473 3.892978 34 H 2.650981 4.422578 5.192514 6.020991 4.134867 35 H 6.310531 4.895822 5.697988 4.861720 6.502511 36 H 5.952620 5.809977 4.304387 6.361607 6.444821 37 H 6.866544 4.715936 5.935545 5.297397 7.529010 38 H 3.742338 5.586285 5.068581 5.674461 3.229593 39 H 4.618484 7.203054 3.374069 7.385819 4.196532 40 H 4.577168 8.523342 2.162685 10.010631 5.859955 41 H 5.573527 9.382947 2.144536 9.808628 5.262128 42 H 1.081447 6.861780 4.813633 8.359138 3.148170 43 H 7.536194 1.080725 9.794388 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844124 1.080972 45 H 8.996187 2.704568 11.294480 2.164001 9.484768 46 H 7.834356 4.049564 8.919993 2.147520 7.655903 47 H 10.903334 5.051731 13.173586 3.409847 11.039519 48 H 9.984788 5.899787 11.222016 3.410148 9.529527 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741059 5.209335 6.884889 6.446814 7.200028 34 H 6.968985 6.610287 8.231656 7.929721 8.666334 35 H 6.237944 4.591993 7.165652 5.782388 6.978711 36 H 7.689029 6.282068 8.735393 7.520615 8.669846 37 H 6.525646 5.380225 7.588826 6.625052 7.640024 38 H 6.927716 5.477790 7.828268 6.573600 7.680973 39 H 8.745041 7.051317 9.651851 8.141089 9.390687 40 H 11.157758 10.306813 12.405428 11.642963 12.637149 41 H 11.167969 9.505743 12.116075 10.595918 11.863551 42 H 9.267092 8.844339 10.465028 10.091682 10.850359 43 H 2.895433 4.318184 4.228777 5.310942 5.282413 44 H 9.871563 8.744927 10.700535 9.666189 10.613159 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525653 3.316514 0.000000 34 H 10.042057 2.568176 1.776905 0.000000 35 H 8.212492 3.060543 4.277594 4.711521 0.000000 36 H 9.939490 2.498364 4.737838 4.517161 1.773380 37 H 8.931196 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555719 3.492005 3.459659 39 H 10.549104 4.303485 4.500032 4.654179 3.452651 40 H 13.996527 4.535660 6.139005 4.710073 6.449232 41 H 13.014386 5.802453 6.568517 6.208113 5.489298 42 H 12.167155 4.674466 3.657795 2.545815 6.692554 43 H 6.610310 5.158102 4.583007 5.177582 5.960976 44 H 11.668117 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825699 6.881522 6.736958 46 H 4.595249 5.571590 4.830421 6.194137 3.668963 47 H 2.673512 8.947458 7.715790 9.021608 8.206357 48 H 2.673172 8.046935 7.012826 8.528804 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962744 4.801907 0.000000 39 H 3.104050 4.639254 2.387842 0.000000 40 H 4.960546 6.192839 5.999589 4.952950 0.000000 41 H 4.473539 6.240569 4.724706 2.500612 4.299698 42 H 6.162541 6.978822 4.552289 5.275179 4.177123 43 H 6.856770 5.698230 6.559155 8.254745 9.361432 44 H 7.136284 8.290828 3.751837 4.565411 6.644437 45 H 8.031276 6.813741 7.362314 9.210996 11.165101 46 H 5.407508 4.681464 4.687163 6.078939 9.574622 47 H 9.740698 8.542524 8.813430 10.690445 13.293833 48 H 7.737332 6.977528 6.755385 8.162070 12.009009 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422133 7.509670 0.000000 44 H 5.473249 4.164447 9.284219 0.000000 45 H 11.576963 9.168720 2.217594 10.168289 0.000000 46 H 8.515178 8.369231 4.798169 8.110252 4.296964 47 H 13.152772 11.223697 4.673011 11.555614 2.455545 48 H 10.572277 10.600293 6.336224 9.806965 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935859 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831913058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3355 2800. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000557 -0.000004458 -0.000002235 2 9 -0.000000417 -0.000003176 -0.000002516 3 9 0.000000368 0.000002256 -0.000003318 4 8 0.000000258 0.000002021 0.000000682 5 7 -0.000000300 -0.000001539 0.000003005 6 7 -0.000000152 -0.000000300 -0.000001252 7 7 -0.000000136 0.000000209 0.000004571 8 7 -0.000000492 -0.000001581 0.000005105 9 7 0.000000338 0.000003336 0.000003537 10 6 -0.000000005 0.000000078 -0.000000438 11 6 0.000000017 -0.000000491 -0.000002601 12 6 -0.000000319 -0.000001944 0.000001290 13 6 0.000000090 0.000000658 -0.000001322 14 6 0.000000343 0.000001620 -0.000004169 15 6 -0.000000243 -0.000001532 -0.000001889 16 6 0.000000007 -0.000000954 -0.000002239 17 6 0.000000504 0.000002891 -0.000000890 18 6 -0.000000241 -0.000001733 -0.000000550 19 6 -0.000000001 -0.000000510 -0.000002890 20 6 0.000000606 0.000003487 -0.000001684 21 6 -0.000000402 -0.000002825 0.000003437 22 6 -0.000000624 -0.000004049 -0.000000962 23 6 0.000000335 0.000001765 -0.000002669 24 6 -0.000000074 -0.000000648 0.000000234 25 6 -0.000000019 0.000000084 0.000005666 26 6 -0.000000151 -0.000001971 0.000000801 27 6 0.000000284 0.000001780 0.000000450 28 6 -0.000000173 -0.000000968 0.000001457 29 6 0.000000540 0.000002822 0.000001480 30 6 0.000000178 0.000001431 0.000001946 31 6 0.000000211 0.000002462 0.000002854 32 1 -0.000000157 -0.000001833 -0.000003609 33 1 -0.000000390 -0.000002113 0.000002100 34 1 -0.000000543 -0.000003595 0.000000386 35 1 0.000000522 0.000002956 -0.000003234 36 1 0.000000477 0.000002325 -0.000004700 37 1 0.000000319 0.000001157 -0.000005750 38 1 0.000000267 0.000002097 0.000002216 39 1 0.000000613 0.000004209 -0.000000212 40 1 -0.000000197 -0.000001844 -0.000003671 41 1 0.000000811 0.000005214 -0.000001461 42 1 -0.000000728 -0.000004277 0.000002507 43 1 -0.000000783 -0.000005456 -0.000000840 44 1 0.000000016 0.000001417 0.000006999 45 1 -0.000000599 -0.000003862 0.000000540 46 1 0.000000362 0.000002783 0.000000148 47 1 -0.000000401 -0.000002037 0.000001991 48 1 0.000000635 0.000004641 0.000001699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006999 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000033 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 75 Trust test= 0.00D+00 RLast= 5.87D-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 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00218 0.00288 0.00480 0.00537 Eigenvalues --- 0.00554 0.00988 0.01327 0.01473 0.01505 Eigenvalues --- 0.01524 0.01805 0.01903 0.02033 0.02043 Eigenvalues --- 0.02116 0.02122 0.02133 0.02157 0.02171 Eigenvalues --- 0.02176 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02282 0.02363 Eigenvalues --- 0.02391 0.02470 0.02877 0.03899 0.04066 Eigenvalues --- 0.04693 0.04893 0.05063 0.05475 0.05636 Eigenvalues --- 0.05676 0.05915 0.06252 0.06377 0.07046 Eigenvalues --- 0.07835 0.08231 0.08327 0.09298 0.12385 Eigenvalues --- 0.14627 0.15732 0.15846 0.15990 0.16000 Eigenvalues --- 0.16004 0.16004 0.16009 0.16013 0.16032 Eigenvalues --- 0.16054 0.16079 0.16129 0.16355 0.17384 Eigenvalues --- 0.17644 0.19415 0.19595 0.21323 0.22000 Eigenvalues --- 0.22565 0.23061 0.23411 0.23450 0.23840 Eigenvalues --- 0.24189 0.24304 0.24727 0.24952 0.24995 Eigenvalues --- 0.25081 0.25281 0.25761 0.26051 0.27220 Eigenvalues --- 0.27515 0.28745 0.29452 0.30361 0.30942 Eigenvalues --- 0.32299 0.33274 0.33822 0.34359 0.34406 Eigenvalues --- 0.34512 0.34559 0.34643 0.34822 0.35347 Eigenvalues --- 0.35382 0.35488 0.35502 0.35567 0.35657 Eigenvalues --- 0.35677 0.35821 0.35990 0.36075 0.36686 Eigenvalues --- 0.36951 0.41604 0.42264 0.42482 0.42749 Eigenvalues --- 0.43252 0.44079 0.45198 0.45339 0.45832 Eigenvalues --- 0.46765 0.47107 0.47220 0.47388 0.47714 Eigenvalues --- 0.48032 0.48311 0.49845 0.50279 0.51082 Eigenvalues --- 0.52202 0.53521 0.54716 0.55544 0.58952 Eigenvalues --- 0.62478 0.63201 1.22739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-6.44313309D-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= 1.07369181D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000274 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 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0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 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=-4.383937D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559238 -1.032240 1.725579 3 9 0 -6.951384 -0.992168 -1.509290 4 8 0 -0.808942 0.390012 -1.203141 5 7 0 -2.248182 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787794 -0.225277 8 7 0 -3.928464 3.412568 0.843226 9 7 0 8.788624 0.601330 -1.730260 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975009 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439990 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686996 -0.897976 1.032972 19 6 0 -5.272551 -1.026810 0.130729 20 6 0 -4.769495 -0.370993 -2.151259 21 6 0 -3.388890 2.375584 1.466480 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180325 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179607 26 6 0 5.137468 -0.439736 1.264465 27 6 0 4.124790 -0.398467 -0.927108 28 6 0 6.368048 -0.137393 0.709299 29 6 0 5.351212 -0.096013 -1.494300 30 6 0 6.486147 0.037158 -0.679484 31 6 0 7.750337 0.347186 -1.256327 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378956 1.148512 1.184843 34 1 0 -1.743002 0.371846 2.017646 35 1 0 -0.114834 -1.967037 -1.734304 36 1 0 -1.749477 -2.572388 -1.408164 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327941 -1.271246 39 1 0 -2.720116 0.155201 -2.527648 40 1 0 -5.976212 -1.355164 0.885320 41 1 0 -5.111550 -0.201555 -3.165477 42 1 0 -3.769937 1.876582 2.347007 43 1 0 3.086805 -1.061548 3.211687 44 1 0 -3.185822 4.400342 -0.913678 45 1 0 5.065972 -0.571314 2.339736 46 1 0 3.243804 -0.501678 -1.551120 47 1 0 7.244012 -0.034487 1.340907 48 1 0 5.441028 0.039102 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412690 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937534 7 N 5.808850 4.555150 6.340066 2.861251 1.360949 8 N 6.984106 4.546559 5.837300 4.801550 2.196913 9 N 9.350947 12.925984 15.822007 9.614354 11.422344 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376086 2.812892 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285950 9.968466 4.345192 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760772 3.421902 5.734834 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034489 5.795260 23 C 7.475527 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174542 6.764823 25 C 6.932886 5.048411 6.174839 4.066599 2.089484 26 C 4.689985 8.729053 12.415282 6.491329 7.787862 27 C 4.984894 8.153693 11.107342 5.003959 7.039097 28 C 6.064859 10.019211 13.529968 7.446125 8.878027 29 C 6.297766 9.520518 12.335201 6.186154 8.226554 30 C 6.765228 10.384493 13.502419 7.322367 9.083018 31 C 8.184376 11.777141 14.764770 8.559551 10.352425 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909371 2.513881 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126048 37 H 3.965921 4.664072 7.073649 3.837108 5.918696 38 H 5.100157 4.559107 6.333982 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946318 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407344 42 H 5.630735 2.981914 5.763883 4.856020 2.131017 43 H 2.444739 6.810232 11.093136 6.064205 6.583998 44 H 7.886948 6.051286 6.604042 4.670770 3.130451 45 H 4.407689 8.659323 12.625725 6.927535 7.892040 46 H 4.925533 7.569652 10.207065 4.164247 6.497776 47 H 6.759201 10.856043 14.510342 8.455912 9.719123 48 H 7.127218 10.028924 12.480155 6.406680 8.643156 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135583 13.275927 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608275 10.591471 1.545994 13 C 4.679384 3.327899 4.134500 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541309 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484113 3.634068 4.472936 12.254991 2.548076 18 C 1.377707 6.113936 7.898171 6.863909 4.426150 19 C 6.871680 5.021772 4.692793 14.276932 3.859007 20 C 6.819273 4.605891 4.897919 13.599458 3.841158 21 C 6.169119 2.211219 1.324735 12.714518 3.513283 22 C 2.318429 6.444456 7.930315 7.766711 4.747157 23 C 7.395596 5.195045 4.981769 14.530047 4.325591 24 C 2.451993 6.931053 8.879273 5.400050 5.563462 25 C 6.589833 1.328040 1.355423 12.326843 4.068480 26 C 3.742156 7.996951 9.859453 4.835612 6.806832 27 C 2.835486 6.962526 9.083665 4.836941 5.711502 28 C 4.878231 8.938110 10.892122 3.515160 7.933164 29 C 4.220057 8.021825 10.192475 3.515362 7.011797 30 C 5.078022 8.957040 11.053333 2.593033 8.031029 31 C 6.468525 10.128965 12.255573 1.169291 9.356527 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100756 2.718155 4.223939 9.635443 2.160940 34 H 4.053850 3.308713 3.924474 11.180993 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022579 5.496111 6.755475 11.010350 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844708 2.038049 4.126840 9.888476 1.933413 39 H 5.241816 3.565570 4.840799 11.544954 2.714131 40 H 7.613263 5.831113 5.189057 15.121822 4.720515 41 H 7.551185 5.205934 5.525511 13.997119 4.713092 42 H 6.470544 3.238572 2.155398 13.265287 3.897932 43 H 3.361379 7.264344 8.651088 7.726496 5.755020 44 H 7.319445 2.102247 2.148005 12.589148 4.909543 45 H 4.100725 8.255824 9.950414 5.638981 7.042294 46 H 2.457602 6.352093 8.514437 5.656302 4.991693 47 H 5.844516 9.815849 11.702739 3.496020 8.886747 48 H 4.851997 8.294301 10.526049 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681895 8.310134 6.608632 4.722099 27 C 5.223539 6.024160 7.124955 5.282936 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972019 29 C 6.587099 7.303741 8.403613 6.555107 5.513702 30 C 7.547082 8.138802 9.484078 7.653671 6.311992 31 C 8.918645 9.476171 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852355 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228696 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001424 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585314 4.907081 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866758 3.709312 6.205278 5.546318 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457935 4.455186 4.811632 7.233168 7.034611 45 H 6.338191 6.753943 8.535219 6.950274 4.843799 46 H 4.576507 5.518798 6.321876 4.472742 3.728925 47 H 8.292500 8.711052 10.397973 8.663970 6.866719 48 H 7.056636 7.811201 8.691443 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132818 6.915237 4.112019 4.747398 22 C 6.644242 7.238612 1.376670 8.005043 8.517013 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561354 4.133158 7.410139 5.151623 4.764446 26 C 9.121610 9.109674 2.503675 10.488017 10.479495 27 C 8.189524 7.618625 2.481668 9.477545 8.978174 28 C 10.332905 10.122515 3.772718 11.688856 11.501401 29 C 9.516757 8.798195 3.758763 10.787560 10.145734 30 C 10.519778 9.991708 4.270894 11.834503 11.358794 31 C 11.868972 11.216734 5.694624 13.168424 12.572306 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953702 4.202042 4.712421 4.239625 5.204925 35 H 4.546918 3.780459 4.080558 5.564568 4.938327 36 H 3.360266 2.960920 5.333394 4.143556 3.810359 37 H 4.562563 4.593469 4.286897 5.526245 5.547661 38 H 3.975307 2.859802 4.931767 5.023495 4.171705 39 H 3.352227 1.084794 6.559272 3.870277 2.149071 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304543 4.625574 7.149604 3.949610 5.126900 43 H 7.556701 8.270394 2.221127 8.909116 9.537270 44 H 5.442336 4.662470 8.145649 5.907555 5.177380 45 H 9.206431 9.464174 2.733837 10.581694 10.814137 46 H 7.460306 6.697841 2.672942 8.696706 8.036804 47 H 11.246463 11.135025 4.648315 12.614023 12.515303 48 H 9.887340 8.919508 4.628504 11.099325 10.227211 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234159 0.000000 26 C 8.981403 3.011713 11.080041 1.404342 9.261851 27 C 8.359426 3.777738 9.799746 1.403848 8.266760 28 C 10.103772 4.394477 12.196942 2.426249 10.189300 29 C 9.553239 4.954471 11.041513 2.426297 9.290096 30 C 10.372548 5.211439 12.188591 2.807018 10.209948 31 C 11.645189 6.610796 13.462794 4.230759 11.347718 32 H 4.770001 4.221318 4.859739 5.680580 5.927198 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422581 5.192515 6.020994 4.134866 35 H 6.310531 4.895821 5.697985 4.861719 6.502512 36 H 5.952619 5.809977 4.304384 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586284 5.068580 5.674461 3.229595 39 H 4.618486 7.203053 3.374069 7.385816 4.196535 40 H 4.577167 8.523345 2.162685 10.010632 5.859954 41 H 5.573528 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861782 4.813634 8.359141 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438115 44 H 3.131458 8.505933 5.763081 8.844126 1.080972 45 H 8.996192 2.704569 11.294482 2.164001 9.484771 46 H 7.834358 4.049564 8.919990 2.147520 7.655905 47 H 10.903339 5.051731 13.173586 3.409847 11.039523 48 H 9.984791 5.899787 11.222013 3.410148 9.529530 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741062 5.209338 6.884893 6.446818 7.200032 34 H 6.968989 6.610291 8.231660 7.929724 8.666338 35 H 6.237944 4.591992 7.165651 5.782387 6.978710 36 H 7.689029 6.282067 8.735392 7.520615 8.669845 37 H 6.525645 5.380224 7.588824 6.625051 7.640022 38 H 6.927717 5.477790 7.828268 6.573600 7.680973 39 H 8.745038 7.051313 9.651848 8.141084 9.390683 40 H 11.157761 10.306814 12.405430 11.642963 12.637150 41 H 11.167967 9.505738 12.116072 10.595913 11.863547 42 H 9.267097 8.844342 10.465033 10.091686 10.850364 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871566 8.744929 10.700538 9.666192 10.613162 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525657 3.316513 0.000000 34 H 10.042061 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277596 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517160 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555720 3.492005 3.459659 39 H 10.549099 4.303485 4.500032 4.654180 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014381 5.802453 6.568517 6.208113 5.489294 42 H 12.167159 4.674465 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583008 5.177585 5.960976 44 H 11.668121 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825702 6.881527 6.736957 46 H 4.595248 5.571590 4.830425 6.194140 3.668962 47 H 2.673512 8.947458 7.715794 9.021612 8.206356 48 H 2.673172 8.046935 7.012830 8.528807 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639253 2.387841 0.000000 40 H 4.960543 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500612 4.299698 42 H 6.162540 6.978821 4.552290 5.275181 4.177123 43 H 6.856770 5.698230 6.559154 8.254743 9.361435 44 H 7.136285 8.290829 3.751838 4.565414 6.644435 45 H 8.031276 6.813740 7.362314 9.210994 11.165105 46 H 5.407507 4.681463 4.687163 6.078934 9.574621 47 H 9.740697 8.542523 8.813430 10.690442 13.293835 48 H 7.737331 6.977527 6.755385 8.162065 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042024 0.000000 43 H 10.422132 7.509673 0.000000 44 H 5.473251 4.164447 9.284219 0.000000 45 H 11.576962 9.168725 2.217595 10.168292 0.000000 46 H 8.515173 8.369234 4.798170 8.110254 4.296964 47 H 13.152769 11.223702 4.673012 11.555617 2.455545 48 H 10.572271 10.600296 6.336224 9.806968 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831380003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3420 3125. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2710 1960. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000589 -0.000004480 -0.000002216 2 9 -0.000000416 -0.000003180 -0.000002541 3 9 0.000000408 0.000002264 -0.000003311 4 8 0.000000266 0.000002061 0.000000681 5 7 -0.000000374 -0.000001599 0.000003033 6 7 -0.000000103 -0.000000339 -0.000001234 7 7 -0.000000094 0.000000208 0.000004630 8 7 -0.000000455 -0.000001645 0.000005126 9 7 0.000000469 0.000003368 0.000003487 10 6 0.000000002 0.000000089 -0.000000435 11 6 0.000000042 -0.000000488 -0.000002582 12 6 -0.000000352 -0.000001947 0.000001286 13 6 0.000000085 0.000000658 -0.000001219 14 6 0.000000347 0.000001608 -0.000004164 15 6 -0.000000219 -0.000001510 -0.000001867 16 6 -0.000000061 -0.000000965 -0.000002245 17 6 0.000000497 0.000002902 -0.000000937 18 6 -0.000000149 -0.000001685 -0.000000569 19 6 0.000000029 -0.000000498 -0.000002915 20 6 0.000000550 0.000003476 -0.000001692 21 6 -0.000000346 -0.000002837 0.000003473 22 6 -0.000000627 -0.000004044 -0.000001046 23 6 0.000000324 0.000001742 -0.000002605 24 6 -0.000000093 -0.000000644 0.000000183 25 6 -0.000000073 0.000000168 0.000005568 26 6 -0.000000247 -0.000001987 0.000000801 27 6 0.000000291 0.000001771 0.000000497 28 6 -0.000000164 -0.000000953 0.000001414 29 6 0.000000524 0.000002805 0.000001537 30 6 0.000000284 0.000001462 0.000001870 31 6 -0.000000051 0.000002400 0.000002951 32 1 -0.000000172 -0.000001832 -0.000003616 33 1 -0.000000391 -0.000002109 0.000002088 34 1 -0.000000531 -0.000003599 0.000000371 35 1 0.000000523 0.000002957 -0.000003232 36 1 0.000000475 0.000002319 -0.000004701 37 1 0.000000321 0.000001161 -0.000005752 38 1 0.000000276 0.000002087 0.000002226 39 1 0.000000627 0.000004216 -0.000000238 40 1 -0.000000179 -0.000001835 -0.000003690 41 1 0.000000807 0.000005216 -0.000001473 42 1 -0.000000706 -0.000004245 0.000002465 43 1 -0.000000773 -0.000005455 -0.000000839 44 1 0.000000013 0.000001421 0.000006992 45 1 -0.000000609 -0.000003866 0.000000535 46 1 0.000000394 0.000002789 0.000000181 47 1 -0.000000395 -0.000002043 0.000002021 48 1 0.000000616 0.000004641 0.000001706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006992 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000031 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 76 Trust test= 0.00D+00 RLast= 6.15D-06 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= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00286 0.00481 0.00536 Eigenvalues --- 0.00553 0.00988 0.01327 0.01474 0.01505 Eigenvalues --- 0.01524 0.01805 0.01903 0.02033 0.02043 Eigenvalues --- 0.02116 0.02122 0.02133 0.02157 0.02171 Eigenvalues --- 0.02176 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02283 0.02361 Eigenvalues --- 0.02392 0.02470 0.02878 0.03901 0.04064 Eigenvalues --- 0.04695 0.04895 0.05063 0.05475 0.05636 Eigenvalues --- 0.05676 0.05912 0.06255 0.06383 0.07049 Eigenvalues --- 0.07838 0.08235 0.08328 0.09298 0.12385 Eigenvalues --- 0.14623 0.15731 0.15840 0.15991 0.16000 Eigenvalues --- 0.16004 0.16005 0.16010 0.16012 0.16033 Eigenvalues --- 0.16054 0.16080 0.16129 0.16355 0.17398 Eigenvalues --- 0.17647 0.19421 0.19604 0.21308 0.22002 Eigenvalues --- 0.22564 0.23078 0.23409 0.23448 0.23839 Eigenvalues --- 0.24185 0.24324 0.24727 0.24953 0.24993 Eigenvalues --- 0.25082 0.25278 0.25763 0.26051 0.27225 Eigenvalues --- 0.27496 0.28755 0.29465 0.30373 0.30951 Eigenvalues --- 0.32278 0.33264 0.33814 0.34360 0.34416 Eigenvalues --- 0.34513 0.34560 0.34646 0.34823 0.35346 Eigenvalues --- 0.35382 0.35481 0.35503 0.35564 0.35657 Eigenvalues --- 0.35685 0.35816 0.35994 0.36072 0.36675 Eigenvalues --- 0.36984 0.41606 0.42258 0.42554 0.42806 Eigenvalues --- 0.43240 0.44063 0.45185 0.45356 0.45766 Eigenvalues --- 0.46762 0.47130 0.47198 0.47384 0.47665 Eigenvalues --- 0.48034 0.48289 0.49895 0.50301 0.51084 Eigenvalues --- 0.52208 0.53533 0.54726 0.55532 0.58952 Eigenvalues --- 0.62497 0.63198 1.22713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-5.83288226D-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= 1.07404896D-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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00111 D103 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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=-3.716950D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463333 2.590222 2 9 0 -3.559236 -1.032240 1.725580 3 9 0 -6.951385 -0.992168 -1.509287 4 8 0 -0.808943 0.390011 -1.203142 5 7 0 -2.248180 1.997367 0.860093 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025976 2.787794 -0.225279 8 7 0 -3.928462 3.412570 0.843225 9 7 0 8.788623 0.601332 -1.730258 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081703 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439991 17 6 0 -3.441783 -0.172458 -1.786961 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130730 20 6 0 -4.769497 -0.370993 -2.151257 21 6 0 -3.388888 2.375585 1.466479 22 6 0 2.413390 -1.098334 2.367220 23 6 0 -5.663614 -0.796057 -1.180323 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179609 26 6 0 5.137467 -0.439738 1.264466 27 6 0 4.124790 -0.398465 -0.927108 28 6 0 6.368048 -0.137394 0.709300 29 6 0 5.351212 -0.096010 -1.494299 30 6 0 6.486147 0.037159 -0.679483 31 6 0 7.750336 0.347188 -1.256326 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378955 1.148512 1.184841 34 1 0 -1.743001 0.371847 2.017645 35 1 0 -0.114834 -1.967037 -1.734305 36 1 0 -1.749477 -2.572389 -1.408165 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327940 -1.271247 39 1 0 -2.720118 0.155200 -2.527648 40 1 0 -5.976211 -1.355164 0.885322 41 1 0 -5.111553 -0.201555 -3.165475 42 1 0 -3.769934 1.876584 2.347007 43 1 0 3.086805 -1.061549 3.211687 44 1 0 -3.185821 4.400341 -0.913681 45 1 0 5.065972 -0.571318 2.339736 46 1 0 3.243803 -0.501675 -1.551119 47 1 0 7.244012 -0.034490 1.340907 48 1 0 5.441027 0.039106 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422814 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055693 2.985288 0.000000 6 N 2.573682 5.379542 8.719003 3.124942 4.937533 7 N 5.808851 4.555151 6.340066 2.861250 1.360949 8 N 6.984106 4.546561 5.837302 4.801550 2.196913 9 N 9.350946 12.925982 15.822008 9.614353 11.422341 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376087 2.812892 5.003904 15 C 1.756516 4.175322 7.838918 2.983346 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285948 9.968466 4.345193 5.724410 19 C 6.526275 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760772 3.421904 5.734835 4.210166 1.346092 22 C 1.710956 6.007357 10.135955 5.034490 5.795260 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673167 11.129759 5.174542 6.764821 25 C 6.932886 5.048413 6.174839 4.066599 2.089484 26 C 4.689985 8.729052 12.415282 6.491330 7.787862 27 C 4.984894 8.153691 11.107343 5.003959 7.039094 28 C 6.064859 10.019209 13.529969 7.446126 8.878025 29 C 6.297766 9.520516 12.335202 6.186153 8.226551 30 C 6.765227 10.384491 13.502420 7.322367 9.083016 31 C 8.184375 11.777139 14.764770 8.559551 10.352422 32 H 2.793324 2.390134 6.095945 3.302432 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909373 2.513881 5.196015 36 H 4.847509 3.932892 5.437570 3.114876 5.126048 37 H 3.965920 4.664071 7.073650 3.837108 5.918696 38 H 5.100158 4.559107 6.333983 0.973964 2.529179 39 H 6.395384 4.494895 4.500793 2.337101 3.884984 40 H 6.946316 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198282 2.598656 4.765832 5.407343 42 H 5.630735 2.981916 5.763885 4.856020 2.131017 43 H 2.444739 6.810230 11.093136 6.064206 6.583998 44 H 7.886949 6.051287 6.604042 4.670769 3.130452 45 H 4.407689 8.659321 12.625726 6.927536 7.892040 46 H 4.925533 7.569650 10.207066 4.164246 6.497772 47 H 6.759200 10.856042 14.510342 8.455913 9.719122 48 H 7.127218 10.028922 12.480155 6.406678 8.643152 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619680 11.135580 13.275923 0.000000 10 C 3.257053 2.981433 4.402368 10.464480 0.000000 11 C 2.489190 4.477513 5.835596 10.055904 1.558427 12 C 3.652324 2.430931 3.608275 10.591469 1.545994 13 C 4.679384 3.327899 4.134500 11.881994 1.529523 14 C 2.976087 5.405381 6.876975 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547014 4.134706 4.248639 12.988957 2.566929 17 C 5.484114 3.634068 4.472936 12.254991 2.548076 18 C 1.377707 6.113935 7.898170 6.863908 4.426150 19 C 6.871680 5.021772 4.692795 14.276931 3.859007 20 C 6.819274 4.605891 4.897919 13.599459 3.841158 21 C 6.169118 2.211219 1.324735 12.714514 3.513283 22 C 2.318429 6.444456 7.930315 7.766711 4.747157 23 C 7.395596 5.195045 4.981770 14.530048 4.325591 24 C 2.451993 6.931052 8.879272 5.400050 5.563462 25 C 6.589832 1.328040 1.355423 12.326839 4.068480 26 C 3.742156 7.996951 9.859452 4.835611 6.806833 27 C 2.835486 6.962523 9.083662 4.836940 5.711502 28 C 4.878231 8.938110 10.892121 3.515159 7.933164 29 C 4.220057 8.021822 10.192472 3.515361 7.011797 30 C 5.078022 8.957038 11.053330 2.593033 8.031028 31 C 6.468524 10.128963 12.255570 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100754 2.718155 4.223939 9.635440 2.160940 34 H 4.053849 3.308713 3.924474 11.180990 2.202421 35 H 2.748632 5.342101 7.080084 9.266504 2.814870 36 H 4.022578 5.496110 6.755476 11.010350 2.758400 37 H 3.185462 6.415696 7.838252 10.018373 3.494471 38 H 3.844709 2.038048 4.126839 9.888474 1.933413 39 H 5.241817 3.565569 4.840799 11.544955 2.714131 40 H 7.613262 5.831114 5.189059 15.121821 4.720514 41 H 7.551186 5.205933 5.525511 13.997120 4.713092 42 H 6.470543 3.238572 2.155398 13.265283 3.897933 43 H 3.361379 7.264345 8.651088 7.726496 5.755020 44 H 7.319444 2.102248 2.148005 12.589145 4.909543 45 H 4.100725 8.255826 9.950414 5.638980 7.042294 46 H 2.457602 6.352089 8.514433 5.656301 4.991692 47 H 5.844515 9.815849 11.702738 3.496020 8.886747 48 H 4.851997 8.294297 10.526045 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406630 5.984235 5.406084 22 C 3.907445 4.479522 6.147689 4.791784 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629300 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681895 8.310134 6.608632 4.722099 27 C 5.223539 6.024158 7.124954 5.282937 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972019 29 C 6.587099 7.303738 8.403613 6.555107 5.513702 30 C 7.547082 8.138800 9.484078 7.653672 6.311991 31 C 8.918645 9.476169 10.789512 8.949958 7.718548 32 H 1.096073 2.804568 2.641997 2.152147 2.110166 33 H 2.852354 1.093835 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585315 4.907082 40 H 5.174514 5.056616 3.427929 5.639415 6.491371 41 H 5.617772 5.720846 3.426245 5.351355 7.005324 42 H 4.940578 2.866758 3.709313 6.205279 5.546318 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457935 4.455187 4.811632 7.233167 7.034611 45 H 6.338191 6.753943 8.535219 6.950274 4.843799 46 H 4.576507 5.518795 6.321876 4.472743 3.728925 47 H 8.292500 8.711051 10.397974 8.663969 6.866719 48 H 7.056636 7.811198 8.691442 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398248 4.132819 6.915236 4.112020 4.747398 22 C 6.644241 7.238613 1.376670 8.005042 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147340 25 C 4.561354 4.133158 7.410139 5.151624 4.764446 26 C 9.121610 9.109675 2.503675 10.488017 10.479496 27 C 8.189524 7.618625 2.481668 9.477545 8.978175 28 C 10.332904 10.122516 3.772718 11.688856 11.501402 29 C 9.516757 8.798196 3.758763 10.787560 10.145735 30 C 10.519778 9.991708 4.270894 11.834503 11.358795 31 C 11.868971 11.216734 5.694623 13.168424 12.572306 32 H 2.771007 3.854334 4.307780 4.000757 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953702 4.202042 4.712420 4.239625 5.204925 35 H 4.546919 3.780460 4.080558 5.564569 4.938329 36 H 3.360267 2.960921 5.333394 4.143557 3.810360 37 H 4.562563 4.593470 4.286898 5.526245 5.547662 38 H 3.975308 2.859803 4.931768 5.023495 4.171706 39 H 3.352227 1.084794 6.559274 3.870277 2.149071 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304545 4.625575 7.149603 3.949613 5.126901 43 H 7.556700 8.270394 2.221127 8.909115 9.537270 44 H 5.442337 4.662470 8.145649 5.907556 5.177380 45 H 9.206430 9.464175 2.733837 10.581693 10.814138 46 H 7.460305 6.697841 2.672942 8.696705 8.036804 47 H 11.246463 11.135026 4.648315 12.614023 12.515304 48 H 9.887339 8.919508 4.628504 11.099325 10.227212 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715851 8.826914 0.000000 24 C 8.015676 2.532543 9.799258 0.000000 25 C 2.087027 7.661841 5.218807 8.234158 0.000000 26 C 8.981402 3.011713 11.080041 1.404342 9.261851 27 C 8.359423 3.777738 9.799747 1.403848 8.266757 28 C 10.103770 4.394477 12.196942 2.426249 10.189299 29 C 9.553236 4.954471 11.041514 2.426297 9.290093 30 C 10.372545 5.211439 12.188592 2.807018 10.209946 31 C 11.645186 6.610795 13.462794 4.230759 11.347715 32 H 4.770001 4.221318 4.859738 5.680580 5.927198 33 H 3.262626 3.774060 6.107615 4.757475 3.892978 34 H 2.650980 4.422580 5.192514 6.020993 4.134866 35 H 6.310532 4.895821 5.697986 4.861719 6.502512 36 H 5.952621 5.809977 4.304385 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586285 5.068581 5.674461 3.229594 39 H 4.618486 7.203054 3.374069 7.385817 4.196534 40 H 4.577169 8.523344 2.162685 10.010632 5.859955 41 H 5.573529 9.382947 2.144536 9.808626 5.262129 42 H 1.081447 6.861781 4.813635 8.359139 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438115 44 H 3.131458 8.505933 5.763081 8.844125 1.080972 45 H 8.996191 2.704569 11.294482 2.164001 9.484772 46 H 7.834354 4.049565 8.919990 2.147520 7.655901 47 H 10.903338 5.051731 13.173586 3.409847 11.039523 48 H 9.984787 5.899787 11.222013 3.410148 9.529525 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788941 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714932 3.716042 2.451372 2.451296 1.423741 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741062 5.209335 6.884892 6.446815 7.200030 34 H 6.968988 6.610288 8.231659 7.929722 8.666336 35 H 6.237943 4.591993 7.165651 5.782387 6.978710 36 H 7.689029 6.282068 8.735392 7.520615 8.669845 37 H 6.525645 5.380225 7.588824 6.625052 7.640023 38 H 6.927717 5.477788 7.828269 6.573599 7.680972 39 H 8.745040 7.051314 9.651850 8.141086 9.390684 40 H 11.157760 10.306813 12.405429 11.642962 12.637149 41 H 11.167968 9.505739 12.116073 10.595915 11.863548 42 H 9.267095 8.844339 10.465031 10.091682 10.850360 43 H 2.895434 4.318185 4.228778 5.310942 5.282413 44 H 9.871566 8.744927 10.700538 9.666189 10.613160 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525654 3.316514 0.000000 34 H 10.042058 2.568175 1.776905 0.000000 35 H 8.212490 3.060543 4.277595 4.711521 0.000000 36 H 9.939488 2.498364 4.737839 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555720 3.492005 3.459659 39 H 10.549100 4.303485 4.500032 4.654179 3.452650 40 H 13.996526 4.535661 6.139005 4.710074 6.449230 41 H 13.014382 5.802453 6.568517 6.208113 5.489296 42 H 12.167156 4.674466 3.657795 2.545815 6.692555 43 H 6.610310 5.158103 4.583008 5.177585 5.960976 44 H 11.668117 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825703 6.881526 6.736957 46 H 4.595248 5.571590 4.830421 6.194137 3.668963 47 H 2.673511 8.947458 7.715793 9.021611 8.206356 48 H 2.673172 8.046935 7.012826 8.528804 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962744 4.801908 0.000000 39 H 3.104050 4.639254 2.387842 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724705 2.500612 4.299698 42 H 6.162542 6.978822 4.552290 5.275181 4.177125 43 H 6.856770 5.698229 6.559155 8.254744 9.361434 44 H 7.136285 8.290829 3.751838 4.565412 6.644436 45 H 8.031276 6.813739 7.362316 9.210996 11.165103 46 H 5.407508 4.681465 4.687160 6.078935 9.574620 47 H 9.740697 8.542522 8.813430 10.690443 13.293834 48 H 7.737331 6.977528 6.755382 8.162065 12.009007 41 42 43 44 45 41 H 0.000000 42 H 6.042024 0.000000 43 H 10.422133 7.509672 0.000000 44 H 5.473250 4.164447 9.284220 0.000000 45 H 11.576963 9.168724 2.217595 10.168293 0.000000 46 H 8.515174 8.369230 4.798170 8.110250 4.296964 47 H 13.152770 11.223700 4.673012 11.555617 2.455545 48 H 10.572273 10.600292 6.336224 9.806963 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831822009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1626 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1626 976. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 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 -0.000000620 -0.000004483 -0.000002108 2 9 -0.000000409 -0.000003184 -0.000002474 3 9 0.000000443 0.000002267 -0.000003299 4 8 0.000000284 0.000001977 0.000000655 5 7 -0.000000305 -0.000001606 0.000003081 6 7 0.000000038 -0.000000277 -0.000001166 7 7 -0.000000075 0.000000266 0.000004476 8 7 -0.000000368 -0.000001665 0.000005099 9 7 0.000000332 0.000003333 0.000003537 10 6 0.000000038 0.000000102 -0.000000458 11 6 -0.000000008 -0.000000507 -0.000002632 12 6 -0.000000325 -0.000001974 0.000001274 13 6 0.000000153 0.000000668 -0.000001253 14 6 0.000000346 0.000001618 -0.000004177 15 6 -0.000000148 -0.000001507 -0.000001921 16 6 -0.000000107 -0.000000982 -0.000002212 17 6 0.000000441 0.000002905 -0.000001005 18 6 -0.000000226 -0.000001714 -0.000000651 19 6 -0.000000013 -0.000000499 -0.000002943 20 6 0.000000564 0.000003471 -0.000001658 21 6 -0.000000537 -0.000002711 0.000003424 22 6 -0.000000568 -0.000004019 -0.000001126 23 6 0.000000322 0.000001755 -0.000002645 24 6 -0.000000135 -0.000000663 0.000000252 25 6 -0.000000135 0.000000123 0.000005709 26 6 -0.000000408 -0.000002014 0.000000773 27 6 0.000000170 0.000001733 0.000000637 28 6 -0.000000227 -0.000001013 0.000001839 29 6 0.000000180 0.000002765 0.000001297 30 6 0.000000029 0.000001396 0.000001997 31 6 0.000000774 0.000002602 0.000002599 32 1 -0.000000193 -0.000001843 -0.000003586 33 1 -0.000000348 -0.000002108 0.000002096 34 1 -0.000000553 -0.000003614 0.000000415 35 1 0.000000527 0.000002964 -0.000003231 36 1 0.000000460 0.000002323 -0.000004701 37 1 0.000000322 0.000001157 -0.000005742 38 1 0.000000250 0.000002127 0.000002235 39 1 0.000000638 0.000004221 -0.000000229 40 1 -0.000000179 -0.000001838 -0.000003680 41 1 0.000000817 0.000005213 -0.000001457 42 1 -0.000000705 -0.000004276 0.000002485 43 1 -0.000000802 -0.000005459 -0.000000850 44 1 0.000000031 0.000001390 0.000007013 45 1 -0.000000577 -0.000003855 0.000000499 46 1 0.000000430 0.000002796 0.000000174 47 1 -0.000000297 -0.000002024 0.000002021 48 1 0.000000678 0.000004661 0.000001617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007013 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000038 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 77 Trust test= 0.00D+00 RLast= 4.74D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00218 0.00287 0.00481 0.00537 Eigenvalues --- 0.00553 0.00988 0.01327 0.01475 0.01505 Eigenvalues --- 0.01523 0.01806 0.01903 0.02033 0.02043 Eigenvalues --- 0.02116 0.02122 0.02132 0.02157 0.02171 Eigenvalues --- 0.02176 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02283 0.02363 Eigenvalues --- 0.02392 0.02470 0.02877 0.03901 0.04070 Eigenvalues --- 0.04697 0.04895 0.05063 0.05476 0.05636 Eigenvalues --- 0.05677 0.05913 0.06260 0.06387 0.07049 Eigenvalues --- 0.07837 0.08238 0.08329 0.09298 0.12385 Eigenvalues --- 0.14622 0.15730 0.15838 0.15991 0.16000 Eigenvalues --- 0.16003 0.16005 0.16010 0.16013 0.16033 Eigenvalues --- 0.16054 0.16081 0.16126 0.16356 0.17400 Eigenvalues --- 0.17648 0.19417 0.19612 0.21295 0.22001 Eigenvalues --- 0.22561 0.23059 0.23410 0.23446 0.23845 Eigenvalues --- 0.24181 0.24327 0.24724 0.24950 0.24991 Eigenvalues --- 0.25084 0.25279 0.25767 0.26050 0.27238 Eigenvalues --- 0.27471 0.28776 0.29456 0.30367 0.30960 Eigenvalues --- 0.32281 0.33266 0.33821 0.34365 0.34414 Eigenvalues --- 0.34513 0.34560 0.34650 0.34823 0.35343 Eigenvalues --- 0.35383 0.35479 0.35509 0.35566 0.35658 Eigenvalues --- 0.35687 0.35818 0.35988 0.36064 0.36678 Eigenvalues --- 0.36980 0.41604 0.42255 0.42567 0.42840 Eigenvalues --- 0.43343 0.44055 0.45190 0.45314 0.45808 Eigenvalues --- 0.46760 0.47072 0.47232 0.47388 0.47660 Eigenvalues --- 0.48029 0.48280 0.49888 0.50354 0.51103 Eigenvalues --- 0.52204 0.53533 0.54738 0.55541 0.58940 Eigenvalues --- 0.62501 0.63176 1.22747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-8.06411608D-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= 1.07360309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 -0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 -0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 -0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 -0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 -0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87597 -0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11251 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 A30 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92747 A33 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.98678 0.00000 0.00000 0.00000 0.00000 1.98678 A37 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 -0.00000 0.00000 -0.00000 -0.00000 2.04509 A41 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 0.00000 0.00000 0.00000 0.00000 2.00094 A46 2.08128 -0.00000 0.00000 -0.00000 -0.00000 2.08128 A47 2.20096 0.00000 0.00000 0.00000 0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 -0.00000 -0.00000 2.11310 A50 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A54 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 -0.00000 0.00000 -0.00000 -0.00000 2.13616 A56 2.21523 -0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A58 2.10452 -0.00000 0.00000 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2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A78 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A79 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A80 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A81 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A84 3.14171 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14211 0.00000 0.00000 0.00000 0.00000 3.14211 D1 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D2 -3.12823 -0.00000 0.00000 0.00000 0.00000 -3.12823 D3 -0.00655 0.00000 0.00000 0.00000 0.00000 -0.00655 D4 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D5 -2.87460 0.00000 0.00000 -0.00000 -0.00000 -2.87460 D6 -0.79951 -0.00000 0.00000 -0.00000 -0.00000 -0.79951 D7 1.32431 0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.00385 0.00000 0.00000 -0.00000 -0.00000 3.00385 D9 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D10 -1.03696 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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=-4.874304D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559237 -1.032240 1.725579 3 9 0 -6.951384 -0.992168 -1.509289 4 8 0 -0.808942 0.390012 -1.203141 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787795 -0.225277 8 7 0 -3.928464 3.412569 0.843226 9 7 0 8.788624 0.601330 -1.730260 10 6 0 -1.522583 -0.148612 -0.111014 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439990 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686996 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130729 20 6 0 -4.769496 -0.370994 -2.151259 21 6 0 -3.388889 2.375584 1.466480 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796057 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179607 26 6 0 5.137467 -0.439736 1.264465 27 6 0 4.124790 -0.398467 -0.927108 28 6 0 6.368048 -0.137393 0.709299 29 6 0 5.351212 -0.096013 -1.494300 30 6 0 6.486147 0.037158 -0.679484 31 6 0 7.750337 0.347186 -1.256327 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378955 1.148512 1.184843 34 1 0 -1.743001 0.371846 2.017646 35 1 0 -0.114834 -1.967037 -1.734304 36 1 0 -1.749477 -2.572388 -1.408165 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327941 -1.271246 39 1 0 -2.720116 0.155200 -2.527648 40 1 0 -5.976212 -1.355164 0.885320 41 1 0 -5.111551 -0.201555 -3.165477 42 1 0 -3.769937 1.876582 2.347007 43 1 0 3.086805 -1.061548 3.211687 44 1 0 -3.185822 4.400342 -0.913678 45 1 0 5.065971 -0.571314 2.339736 46 1 0 3.243804 -0.501678 -1.551120 47 1 0 7.244012 -0.034487 1.340907 48 1 0 5.441028 0.039102 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412689 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937534 7 N 5.808850 4.555150 6.340066 2.861251 1.360949 8 N 6.984106 4.546559 5.837301 4.801550 2.196913 9 N 9.350947 12.925984 15.822008 9.614354 11.422344 10 C 3.771018 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376086 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285949 9.968466 4.345193 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760772 3.421902 5.734834 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034489 5.795260 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174542 6.764822 25 C 6.932885 5.048411 6.174839 4.066600 2.089484 26 C 4.689985 8.729053 12.415282 6.491329 7.787862 27 C 4.984894 8.153692 11.107342 5.003959 7.039097 28 C 6.064859 10.019210 13.529968 7.446125 8.878026 29 C 6.297766 9.520517 12.335201 6.186154 8.226554 30 C 6.765228 10.384493 13.502419 7.322367 9.083018 31 C 8.184376 11.777141 14.764770 8.559551 10.352425 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909371 2.513881 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126048 37 H 3.965921 4.664072 7.073649 3.837108 5.918696 38 H 5.100157 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946317 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407344 42 H 5.630734 2.981913 5.763884 4.856020 2.131017 43 H 2.444739 6.810232 11.093136 6.064205 6.583998 44 H 7.886948 6.051286 6.604043 4.670770 3.130451 45 H 4.407689 8.659322 12.625725 6.927535 7.892040 46 H 4.925533 7.569651 10.207065 4.164247 6.497775 47 H 6.759201 10.856043 14.510342 8.455912 9.719122 48 H 7.127218 10.028924 12.480155 6.406680 8.643156 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619681 11.135583 13.275927 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608275 10.591471 1.545994 13 C 4.679384 3.327900 4.134500 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541310 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484113 3.634069 4.472936 12.254991 2.548076 18 C 1.377707 6.113936 7.898171 6.863909 4.426150 19 C 6.871680 5.021772 4.692793 14.276932 3.859007 20 C 6.819273 4.605892 4.897920 13.599458 3.841158 21 C 6.169118 2.211219 1.324735 12.714518 3.513283 22 C 2.318429 6.444456 7.930315 7.766712 4.747157 23 C 7.395596 5.195046 4.981770 14.530048 4.325591 24 C 2.451993 6.931053 8.879273 5.400051 5.563462 25 C 6.589833 1.328040 1.355423 12.326843 4.068480 26 C 3.742156 7.996951 9.859452 4.835612 6.806832 27 C 2.835486 6.962526 9.083665 4.836941 5.711502 28 C 4.878230 8.938110 10.892122 3.515160 7.933164 29 C 4.220057 8.021825 10.192475 3.515362 7.011797 30 C 5.078022 8.957040 11.053333 2.593033 8.031029 31 C 6.468525 10.128966 12.255573 1.169291 9.356527 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635442 2.160940 34 H 4.053850 3.308713 3.924474 11.180993 2.202421 35 H 2.748632 5.342102 7.080084 9.266504 2.814870 36 H 4.022578 5.496111 6.755476 11.010350 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844709 2.038049 4.126840 9.888476 1.933413 39 H 5.241816 3.565571 4.840800 11.544954 2.714131 40 H 7.613263 5.831113 5.189057 15.121822 4.720515 41 H 7.551185 5.205934 5.525512 13.997119 4.713092 42 H 6.470544 3.238572 2.155398 13.265286 3.897932 43 H 3.361379 7.264344 8.651088 7.726496 5.755020 44 H 7.319445 2.102247 2.148005 12.589148 4.909544 45 H 4.100725 8.255824 9.950413 5.638981 7.042293 46 H 2.457602 6.352093 8.514437 5.656302 4.991693 47 H 5.844516 9.815849 11.702738 3.496020 8.886747 48 H 4.851997 8.294301 10.526049 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047412 5.294137 3.579479 25 C 5.597769 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681895 8.310134 6.608632 4.722099 27 C 5.223539 6.024160 7.124954 5.282936 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972019 29 C 6.587098 7.303741 8.403613 6.555106 5.513702 30 C 7.547082 8.138802 9.484078 7.653671 6.311992 31 C 8.918645 9.476171 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093835 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585314 4.907082 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866758 3.709312 6.205278 5.546318 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457935 4.455186 4.811633 7.233168 7.034611 45 H 6.338191 6.753943 8.535219 6.950274 4.843799 46 H 4.576506 5.518798 6.321876 4.472742 3.728925 47 H 8.292500 8.711051 10.397973 8.663970 6.866719 48 H 7.056636 7.811201 8.691443 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398247 4.132819 6.915237 4.112019 4.747398 22 C 6.644242 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561354 4.133159 7.410139 5.151624 4.764447 26 C 9.121610 9.109674 2.503674 10.488017 10.479495 27 C 8.189524 7.618625 2.481668 9.477545 8.978174 28 C 10.332904 10.122515 3.772718 11.688856 11.501402 29 C 9.516757 8.798195 3.758763 10.787560 10.145735 30 C 10.519778 9.991708 4.270894 11.834503 11.358794 31 C 11.868972 11.216734 5.694624 13.168424 12.572306 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953702 4.202042 4.712420 4.239625 5.204925 35 H 4.546918 3.780459 4.080558 5.564568 4.938327 36 H 3.360266 2.960920 5.333394 4.143556 3.810359 37 H 4.562564 4.593469 4.286897 5.526245 5.547661 38 H 3.975307 2.859802 4.931767 5.023495 4.171706 39 H 3.352227 1.084794 6.559273 3.870277 2.149071 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304543 4.625574 7.149604 3.949611 5.126900 43 H 7.556701 8.270394 2.221127 8.909116 9.537270 44 H 5.442337 4.662471 8.145649 5.907555 5.177381 45 H 9.206430 9.464174 2.733837 10.581693 10.814137 46 H 7.460305 6.697841 2.672942 8.696705 8.036804 47 H 11.246463 11.135025 4.648315 12.614023 12.515303 48 H 9.887339 8.919508 4.628504 11.099325 10.227211 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218808 8.234159 0.000000 26 C 8.981403 3.011713 11.080041 1.404342 9.261850 27 C 8.359426 3.777738 9.799746 1.403848 8.266760 28 C 10.103772 4.394477 12.196942 2.426249 10.189299 29 C 9.553239 4.954471 11.041513 2.426297 9.290096 30 C 10.372548 5.211439 12.188591 2.807018 10.209948 31 C 11.645189 6.610796 13.462794 4.230760 11.347718 32 H 4.770001 4.221318 4.859739 5.680579 5.927198 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422580 5.192515 6.020994 4.134866 35 H 6.310532 4.895821 5.697985 4.861719 6.502512 36 H 5.952620 5.809977 4.304384 6.361606 6.444822 37 H 6.866544 4.715936 5.935543 5.297396 7.529011 38 H 3.742339 5.586284 5.068580 5.674461 3.229595 39 H 4.618487 7.203053 3.374069 7.385816 4.196535 40 H 4.577167 8.523345 2.162685 10.010632 5.859954 41 H 5.573529 9.382946 2.144536 9.808625 5.262130 42 H 1.081447 6.861782 4.813634 8.359141 3.148170 43 H 7.536195 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505933 5.763082 8.844126 1.080972 45 H 8.996191 2.704569 11.294481 2.164001 9.484771 46 H 7.834358 4.049564 8.919990 2.147520 7.655905 47 H 10.903339 5.051731 13.173586 3.409847 11.039523 48 H 9.984791 5.899787 11.222013 3.410148 9.529530 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741062 5.209338 6.884893 6.446818 7.200032 34 H 6.968988 6.610290 8.231659 7.929724 8.666338 35 H 6.237943 4.591992 7.165651 5.782386 6.978710 36 H 7.689029 6.282067 8.735392 7.520614 8.669845 37 H 6.525645 5.380223 7.588824 6.625051 7.640022 38 H 6.927717 5.477790 7.828268 6.573600 7.680973 39 H 8.745038 7.051313 9.651848 8.141085 9.390683 40 H 11.157761 10.306813 12.405430 11.642963 12.637150 41 H 11.167967 9.505738 12.116072 10.595913 11.863547 42 H 9.267096 8.844342 10.465033 10.091685 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871566 8.744929 10.700538 9.666192 10.613162 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525657 3.316514 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711521 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555720 3.492005 3.459659 39 H 10.549100 4.303485 4.500032 4.654180 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014381 5.802453 6.568517 6.208114 5.489295 42 H 12.167159 4.674465 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583008 5.177585 5.960976 44 H 11.668121 6.869326 4.780866 5.186826 7.116734 45 H 4.580516 6.830771 5.825702 6.881526 6.736957 46 H 4.595249 5.571589 4.830425 6.194139 3.668962 47 H 2.673512 8.947458 7.715793 9.021612 8.206356 48 H 2.673172 8.046935 7.012830 8.528806 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639253 2.387842 0.000000 40 H 4.960543 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500612 4.299698 42 H 6.162540 6.978821 4.552290 5.275181 4.177123 43 H 6.856770 5.698229 6.559154 8.254743 9.361435 44 H 7.136285 8.290829 3.751838 4.565414 6.644435 45 H 8.031276 6.813740 7.362314 9.210994 11.165104 46 H 5.407507 4.681463 4.687163 6.078934 9.574621 47 H 9.740697 8.542522 8.813430 10.690442 13.293835 48 H 7.737330 6.977526 6.755385 8.162065 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042024 0.000000 43 H 10.422132 7.509672 0.000000 44 H 5.473252 4.164447 9.284219 0.000000 45 H 11.576962 9.168725 2.217595 10.168291 0.000000 46 H 8.515173 8.369233 4.798170 8.110254 4.296964 47 H 13.152769 11.223701 4.673012 11.555617 2.455545 48 H 10.572271 10.600296 6.336224 9.806968 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831274436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2625 207. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2051 113. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000659 -0.000004523 -0.000001907 2 9 -0.000000378 -0.000003234 -0.000002319 3 9 0.000000422 0.000002260 -0.000003289 4 8 0.000000300 0.000001994 0.000000689 5 7 -0.000000044 -0.000001762 0.000002997 6 7 0.000000144 -0.000000299 -0.000001074 7 7 -0.000000155 0.000000514 0.000004293 8 7 -0.000000207 -0.000001662 0.000004914 9 7 0.000000288 0.000003323 0.000003577 10 6 0.000000027 0.000000089 -0.000000510 11 6 -0.000000122 -0.000000512 -0.000002724 12 6 -0.000000289 -0.000002079 0.000001234 13 6 0.000000180 0.000000742 -0.000001372 14 6 0.000000347 0.000001622 -0.000004192 15 6 0.000000060 -0.000001418 -0.000002090 16 6 -0.000000013 -0.000000936 -0.000002275 17 6 0.000000326 0.000002884 -0.000001042 18 6 -0.000000616 -0.000001750 -0.000000822 19 6 -0.000000147 -0.000000541 -0.000002891 20 6 0.000000689 0.000003483 -0.000001581 21 6 -0.000000888 -0.000002492 0.000003565 22 6 -0.000000488 -0.000004009 -0.000001091 23 6 0.000000356 0.000001809 -0.000002837 24 6 -0.000000116 -0.000000677 0.000000428 25 6 -0.000000164 0.000000002 0.000005850 26 6 -0.000000038 -0.000001942 0.000000748 27 6 0.000000216 0.000001768 0.000000397 28 6 -0.000000204 -0.000000950 0.000001275 29 6 0.000000738 0.000002851 0.000001520 30 6 0.000000179 0.000001416 0.000002103 31 6 0.000000136 0.000002449 0.000002836 32 1 -0.000000224 -0.000001870 -0.000003531 33 1 -0.000000312 -0.000002077 0.000002100 34 1 -0.000000582 -0.000003653 0.000000489 35 1 0.000000526 0.000002969 -0.000003218 36 1 0.000000465 0.000002327 -0.000004692 37 1 0.000000327 0.000001153 -0.000005730 38 1 0.000000244 0.000002136 0.000002258 39 1 0.000000603 0.000004198 -0.000000179 40 1 -0.000000199 -0.000001851 -0.000003642 41 1 0.000000817 0.000005204 -0.000001417 42 1 -0.000000707 -0.000004343 0.000002567 43 1 -0.000000794 -0.000005462 -0.000000816 44 1 0.000000052 0.000001341 0.000007042 45 1 -0.000000624 -0.000003872 0.000000531 46 1 0.000000365 0.000002788 0.000000164 47 1 -0.000000447 -0.000002049 0.000001974 48 1 0.000000606 0.000004643 0.000001693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007042 RMS 0.000002229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000064 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 78 Trust test= 0.00D+00 RLast= 4.59D-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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00220 0.00286 0.00481 0.00536 Eigenvalues --- 0.00553 0.00987 0.01326 0.01475 0.01505 Eigenvalues --- 0.01523 0.01806 0.01903 0.02033 0.02043 Eigenvalues --- 0.02116 0.02122 0.02132 0.02157 0.02171 Eigenvalues --- 0.02176 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02283 0.02360 Eigenvalues --- 0.02394 0.02470 0.02879 0.03900 0.04067 Eigenvalues --- 0.04700 0.04898 0.05063 0.05476 0.05636 Eigenvalues --- 0.05677 0.05915 0.06260 0.06392 0.07048 Eigenvalues --- 0.07847 0.08237 0.08329 0.09299 0.12387 Eigenvalues --- 0.14640 0.15732 0.15836 0.15990 0.16000 Eigenvalues --- 0.16004 0.16005 0.16010 0.16013 0.16033 Eigenvalues --- 0.16055 0.16081 0.16129 0.16356 0.17384 Eigenvalues --- 0.17652 0.19410 0.19620 0.21269 0.21998 Eigenvalues --- 0.22561 0.23063 0.23407 0.23448 0.23842 Eigenvalues --- 0.24184 0.24311 0.24714 0.24945 0.24993 Eigenvalues --- 0.25087 0.25276 0.25769 0.26051 0.27248 Eigenvalues --- 0.27476 0.28857 0.29441 0.30334 0.30971 Eigenvalues --- 0.32326 0.33251 0.33830 0.34369 0.34378 Eigenvalues --- 0.34513 0.34560 0.34636 0.34823 0.35348 Eigenvalues --- 0.35384 0.35483 0.35500 0.35563 0.35653 Eigenvalues --- 0.35691 0.35818 0.35995 0.36065 0.36653 Eigenvalues --- 0.36976 0.41624 0.42265 0.42537 0.42886 Eigenvalues --- 0.43313 0.44099 0.45147 0.45334 0.45819 Eigenvalues --- 0.46765 0.47081 0.47237 0.47376 0.47769 Eigenvalues --- 0.47996 0.48398 0.49767 0.50324 0.51142 Eigenvalues --- 0.52202 0.53535 0.54739 0.55548 0.58928 Eigenvalues --- 0.62495 0.63182 1.22784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.40141343D-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= 1.07361378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000714 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 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R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -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 0.000007 0.000004 NO Predicted change in Energy=-1.723670D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463333 2.590224 2 9 0 -3.559237 -1.032240 1.725581 3 9 0 -6.951385 -0.992167 -1.509286 4 8 0 -0.808942 0.390008 -1.203143 5 7 0 -2.248179 1.997368 0.860091 6 7 0 1.598801 -1.026099 0.197811 7 7 0 -2.025974 2.787792 -0.225283 8 7 0 -3.928459 3.412572 0.843219 9 7 0 8.788621 0.601338 -1.730258 10 6 0 -1.522583 -0.148614 -0.111015 11 6 0 -0.843423 -1.504853 0.246835 12 6 0 -1.420193 0.829670 1.081702 13 6 0 -2.986390 -0.387954 -0.484412 14 6 0 -0.758664 -2.413167 -0.975007 15 6 0 0.514968 -1.314130 0.856839 16 6 0 -3.938973 -0.816877 0.439992 17 6 0 -3.441783 -0.172459 -1.786960 18 6 0 2.686995 -0.897978 1.032973 19 6 0 -5.272552 -1.026810 0.130731 20 6 0 -4.769497 -0.370994 -2.151257 21 6 0 -3.388886 2.375588 1.466475 22 6 0 2.413390 -1.098334 2.367221 23 6 0 -5.663614 -0.796057 -1.180322 24 6 0 3.994997 -0.576526 0.459341 25 6 0 -3.062768 3.616442 -0.179614 26 6 0 5.137469 -0.439748 1.264465 27 6 0 4.124786 -0.398454 -0.927106 28 6 0 6.368049 -0.137403 0.709298 29 6 0 5.351208 -0.095998 -1.494297 30 6 0 6.486145 0.037162 -0.679483 31 6 0 7.750334 0.347192 -1.256326 32 1 0 -1.484368 -1.973051 1.002716 33 1 0 -0.378954 1.148510 1.184841 34 1 0 -1.743002 0.371848 2.017645 35 1 0 -0.114835 -1.967042 -1.734302 36 1 0 -1.749478 -2.572392 -1.408162 37 1 0 -0.344343 -3.385413 -0.699411 38 1 0 -1.062429 1.327937 -1.271247 39 1 0 -2.720117 0.155198 -2.527648 40 1 0 -5.976212 -1.355163 0.885323 41 1 0 -5.111552 -0.201556 -3.165475 42 1 0 -3.769934 1.876588 2.347004 43 1 0 3.086805 -1.061548 3.211688 44 1 0 -3.185816 4.400340 -0.913687 45 1 0 5.065975 -0.571337 2.339734 46 1 0 3.243798 -0.501656 -1.551116 47 1 0 7.244014 -0.034506 1.340905 48 1 0 5.441021 0.039128 -2.567059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898926 3.412692 6.055693 2.985287 0.000000 6 N 2.573683 5.379542 8.719003 3.124941 4.937532 7 N 5.808852 4.555153 6.340066 2.861249 1.360949 8 N 6.984108 4.546563 5.837302 4.801549 2.196913 9 N 9.350946 12.925982 15.822006 9.614350 11.422336 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386236 3.822953 12 C 3.503232 2.908057 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376087 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309870 17 C 6.201119 3.618144 3.614738 2.754826 3.624875 18 C 2.543710 6.285948 9.968466 4.345192 5.724408 19 C 6.526276 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357672 4.142950 4.586327 21 C 5.760774 3.421906 5.734834 4.210166 1.346093 22 C 1.710956 6.007357 10.135955 5.034489 5.795260 23 C 7.475527 3.595617 1.343515 4.997510 4.861245 24 C 3.976589 7.673167 11.129759 5.174541 6.764819 25 C 6.932887 5.048415 6.174840 4.066598 2.089484 26 C 4.689985 8.729053 12.415283 6.491332 7.787865 27 C 4.984894 8.153689 11.107340 5.003953 7.039085 28 C 6.064859 10.019210 13.529969 7.446126 8.878027 29 C 6.297766 9.520514 12.335199 6.186148 8.226542 30 C 6.765227 10.384491 13.502419 7.322364 9.083012 31 C 8.184375 11.777139 14.764769 8.559548 10.352418 32 H 2.793324 2.390134 6.095946 3.302433 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153498 2.314190 6.436384 3.353546 2.058507 35 H 4.440150 4.970770 6.909373 2.513881 5.196015 36 H 4.847509 3.932892 5.437570 3.114876 5.126048 37 H 3.965920 4.664071 7.073651 3.837108 5.918696 38 H 5.100158 4.559108 6.333984 0.973964 2.529178 39 H 6.395385 4.494895 4.500792 2.337101 3.884982 40 H 6.946318 2.579163 2.610916 5.840204 5.013814 41 H 8.316085 5.198283 2.598655 4.765831 5.407342 42 H 5.630737 2.981919 5.763884 4.856020 2.131018 43 H 2.444739 6.810231 11.093136 6.064205 6.583998 44 H 7.886949 6.051289 6.604043 4.670768 3.130451 45 H 4.407689 8.659325 12.625728 6.927540 7.892049 46 H 4.925533 7.569647 10.207062 4.164235 6.497758 47 H 6.759200 10.856044 14.510344 8.455915 9.719127 48 H 7.127218 10.028920 12.480152 6.406670 8.643139 6 7 8 9 10 6 N 0.000000 7 N 5.278614 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619680 11.135573 13.275916 0.000000 10 C 3.257052 2.981433 4.402369 10.464478 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652324 2.430931 3.608276 10.591466 1.545994 13 C 4.679384 3.327899 4.134500 11.881992 1.529524 14 C 2.976088 5.405381 6.876975 10.040334 2.541310 15 C 1.300759 4.945012 6.487368 8.877805 2.539051 16 C 5.547014 4.134707 4.248640 12.988956 2.566929 17 C 5.484114 3.634067 4.472935 12.254989 2.548076 18 C 1.377707 6.113933 7.898169 6.863908 4.426149 19 C 6.871680 5.021773 4.692796 14.276930 3.859007 20 C 6.819274 4.605891 4.897918 13.599457 3.841158 21 C 6.169117 2.211219 1.324735 12.714510 3.513283 22 C 2.318429 6.444455 7.930315 7.766711 4.747157 23 C 7.395596 5.195046 4.981770 14.530046 4.325591 24 C 2.451993 6.931049 8.879269 5.400050 5.563461 25 C 6.589830 1.328039 1.355423 12.326832 4.068480 26 C 3.742156 7.996954 9.859456 4.835611 6.806834 27 C 2.835486 6.962512 9.083652 4.836940 5.711497 28 C 4.878230 8.938111 10.892122 3.515159 7.933165 29 C 4.220057 8.021811 10.192461 3.515361 7.011793 30 C 5.078022 8.957033 11.053325 2.593033 8.031027 31 C 6.468524 10.128957 12.255564 1.169291 9.356524 32 H 3.324233 4.946408 5.916414 10.937593 2.137855 33 H 3.100753 2.718155 4.223939 9.635436 2.160940 34 H 4.053849 3.308714 3.924475 11.180989 2.202421 35 H 2.748632 5.342100 7.080083 9.266505 2.814870 36 H 4.022579 5.496110 6.755476 11.010352 2.758400 37 H 3.185463 6.415695 7.838252 10.018376 3.494471 38 H 3.844706 2.038047 4.126838 9.888470 1.933413 39 H 5.241817 3.565568 4.840797 11.544953 2.714131 40 H 7.613263 5.831115 5.189061 15.121821 4.720515 41 H 7.551185 5.205932 5.525510 13.997118 4.713092 42 H 6.470544 3.238572 2.155399 13.265279 3.897934 43 H 3.361379 7.264344 8.651087 7.726495 5.755020 44 H 7.319442 2.102247 2.148005 12.589136 4.909543 45 H 4.100724 8.255834 9.950424 5.638980 7.042298 46 H 2.457602 6.352071 8.514417 5.656302 4.991685 47 H 5.844515 9.815854 11.702743 3.496019 8.886749 48 H 4.851997 8.294280 10.526029 3.496104 7.386419 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862159 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558521 3.649700 1.396586 3.588756 4.893768 18 C 3.667446 4.456022 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452157 4.849725 5.839963 20 C 4.738199 4.807437 2.440928 4.651969 6.153350 21 C 4.798408 2.532521 3.406630 5.984236 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076752 5.076057 2.796134 5.168727 6.526355 24 C 4.931253 5.629299 7.047411 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681898 8.310135 6.608631 4.722099 27 C 5.223539 6.024151 7.124951 5.282940 4.129372 28 C 7.354531 7.856884 9.433624 7.668509 5.972019 29 C 6.587099 7.303733 8.403610 6.555110 5.513702 30 C 7.547082 8.138798 9.484077 7.653673 6.311991 31 C 8.918645 9.476166 10.789511 8.949959 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640318 34 H 2.732584 1.090777 2.895445 4.204901 3.047691 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431591 2.695370 3.765089 3.741317 39 H 3.738382 3.895141 2.130899 3.585316 4.907082 40 H 5.174514 5.056616 3.427929 5.639416 6.491372 41 H 5.617772 5.720845 3.426245 5.351356 7.005324 42 H 4.940578 2.866759 3.709313 6.205280 5.546319 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753950 8.535223 6.950271 4.843799 46 H 4.576507 5.518784 6.321870 4.472749 3.728925 47 H 8.292500 8.711055 10.397975 8.663968 6.866718 48 H 7.056636 7.811189 8.691437 6.854522 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398249 4.132818 6.915236 4.112021 4.747397 22 C 6.644242 7.238613 1.376670 8.005042 8.517014 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937634 7.779128 1.463986 9.284299 9.147339 25 C 4.561355 4.133157 7.410137 5.151625 4.764446 26 C 9.121611 9.109676 2.503675 10.488018 10.479497 27 C 8.189521 7.618622 2.481668 9.477543 8.978172 28 C 10.332905 10.122517 3.772718 11.688857 11.501403 29 C 9.516754 8.798192 3.758763 10.787558 10.145732 30 C 10.519777 9.991707 4.270894 11.834502 11.358793 31 C 11.868970 11.216733 5.694624 13.168423 12.572305 32 H 2.771007 3.854335 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689339 5.458064 5.719730 34 H 2.953701 4.202041 4.712420 4.239624 5.204924 35 H 4.546919 3.780461 4.080558 5.564569 4.938329 36 H 3.360267 2.960922 5.333394 4.143557 3.810361 37 H 4.562564 4.593471 4.286898 5.526246 5.547663 38 H 3.975308 2.859803 4.931765 5.023496 4.171706 39 H 3.352227 1.084794 6.559273 3.870277 2.149070 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304546 4.625574 7.149603 3.949613 5.126900 43 H 7.556701 8.270394 2.221127 8.909116 9.537270 44 H 5.442338 4.662469 8.145646 5.907557 5.177379 45 H 9.206433 9.464178 2.733837 10.581696 10.814141 46 H 7.460301 6.697835 2.672942 8.696702 8.036799 47 H 11.246464 11.135027 4.648315 12.614025 12.515305 48 H 9.887335 8.919503 4.628505 11.099322 10.227207 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715851 8.826915 0.000000 24 C 8.015674 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218808 8.234154 0.000000 26 C 8.981406 3.011713 11.080042 1.404342 9.261854 27 C 8.359415 3.777738 9.799744 1.403848 8.266745 28 C 10.103773 4.394477 12.196942 2.426249 10.189300 29 C 9.553228 4.954471 11.041511 2.426297 9.290081 30 C 10.372542 5.211439 12.188591 2.807018 10.209940 31 C 11.645182 6.610795 13.462793 4.230759 11.347708 32 H 4.770002 4.221318 4.859739 5.680580 5.927199 33 H 3.262626 3.774059 6.107616 4.757473 3.892979 34 H 2.650981 4.422582 5.192513 6.020993 4.134867 35 H 6.310532 4.895821 5.697987 4.861719 6.502511 36 H 5.952621 5.809977 4.304386 6.361607 6.444821 37 H 6.866545 4.715936 5.935545 5.297397 7.529010 38 H 3.742338 5.586284 5.068581 5.674458 3.229593 39 H 4.618485 7.203054 3.374069 7.385816 4.196532 40 H 4.577170 8.523345 2.162685 10.010632 5.859957 41 H 5.573527 9.382947 2.144536 9.808625 5.262128 42 H 1.081447 6.861783 4.813635 8.359139 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505932 5.763082 8.844121 1.080972 45 H 8.996201 2.704569 11.294484 2.164001 9.484782 46 H 7.834341 4.049564 8.919986 2.147520 7.655882 47 H 10.903343 5.051731 13.173588 3.409847 11.039528 48 H 9.984774 5.899787 11.222009 3.410148 9.529507 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714932 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137279 8.069459 7.515551 8.390461 33 H 5.741065 5.209328 6.884894 6.446808 7.200027 34 H 6.968992 6.610284 8.231661 7.929718 8.666336 35 H 6.237942 4.591995 7.165650 5.782390 6.978711 36 H 7.689028 6.282070 8.735391 7.520618 8.669846 37 H 6.525643 5.380231 7.588823 6.625058 7.640025 38 H 6.927719 5.477779 7.828269 6.573590 7.680968 39 H 8.745041 7.051310 9.651850 8.141081 9.390682 40 H 11.157762 10.306811 12.405431 11.642961 12.637149 41 H 11.167969 9.505736 12.116073 10.595911 11.863546 42 H 9.267100 8.844333 10.465034 10.091676 10.850358 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871569 8.744913 10.700538 9.666175 10.613152 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873383 2.146850 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159043 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525651 3.316513 0.000000 34 H 10.042057 2.568175 1.776906 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939490 2.498364 4.737838 4.517161 1.773380 37 H 8.931197 2.488305 4.909996 4.843103 1.770721 38 H 8.867180 4.030567 2.555719 3.492005 3.459659 39 H 10.549098 4.303486 4.500032 4.654179 3.452651 40 H 13.996526 4.535662 6.139005 4.710073 6.449231 41 H 13.014380 5.802454 6.568517 6.208112 5.489297 42 H 12.167153 4.674467 3.657795 2.545815 6.692555 43 H 6.610310 5.158103 4.583007 5.177585 5.960976 44 H 11.668109 6.869326 4.780867 5.186826 7.116732 45 H 4.580516 6.830770 5.825711 6.881534 6.736954 46 H 4.595248 5.571591 4.830409 6.194130 3.668968 47 H 2.673511 8.947458 7.715797 9.021616 8.206354 48 H 2.673172 8.046936 7.012816 8.528798 5.965378 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104051 4.639255 2.387842 0.000000 40 H 4.960544 6.192839 5.999590 4.952950 0.000000 41 H 4.473539 6.240569 4.724706 2.500611 4.299698 42 H 6.162542 6.978823 4.552289 5.275180 4.177126 43 H 6.856770 5.698229 6.559153 8.254744 9.361435 44 H 7.136284 8.290828 3.751836 4.565411 6.644438 45 H 8.031273 6.813733 7.362321 9.210999 11.165106 46 H 5.407513 4.681475 4.687146 6.078928 9.574617 47 H 9.740695 8.542519 8.813433 10.690445 13.293836 48 H 7.737335 6.977537 6.755370 8.162059 12.009005 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509673 0.000000 44 H 5.473249 4.164447 9.284218 0.000000 45 H 11.576965 9.168734 2.217595 10.168302 0.000000 46 H 8.515168 8.369219 4.798170 8.110229 4.296964 47 H 13.152771 11.223706 4.673011 11.555622 2.455545 48 H 10.572267 10.600281 6.336224 9.806943 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831885606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2051 113. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000590 -0.000004465 -0.000002286 2 9 -0.000000440 -0.000003144 -0.000002626 3 9 0.000000392 0.000002261 -0.000003321 4 8 0.000000270 0.000002002 0.000000655 5 7 -0.000000472 -0.000001538 0.000003169 6 7 -0.000000125 -0.000000312 -0.000001146 7 7 -0.000000035 0.000000105 0.000004638 8 7 -0.000000486 -0.000001683 0.000005207 9 7 0.000000490 0.000003371 0.000003459 10 6 0.000000022 0.000000055 -0.000000375 11 6 0.000000033 -0.000000486 -0.000002553 12 6 -0.000000326 -0.000001923 0.000001311 13 6 0.000000099 0.000000613 -0.000001156 14 6 0.000000354 0.000001618 -0.000004145 15 6 -0.000000360 -0.000001544 -0.000001909 16 6 -0.000000122 -0.000001004 -0.000002227 17 6 0.000000559 0.000002905 -0.000000907 18 6 -0.000000002 -0.000001677 -0.000000597 19 6 0.000000091 -0.000000473 -0.000002948 20 6 0.000000463 0.000003467 -0.000001722 21 6 -0.000000274 -0.000002842 0.000003346 22 6 -0.000000584 -0.000004032 -0.000001056 23 6 0.000000350 0.000001729 -0.000002492 24 6 -0.000000079 -0.000000634 0.000000137 25 6 -0.000000116 0.000000190 0.000005618 26 6 -0.000000499 -0.000002034 0.000000769 27 6 0.000000258 0.000001740 0.000000713 28 6 -0.000000185 -0.000001000 0.000001817 29 6 0.000000148 0.000002754 0.000001330 30 6 0.000000135 0.000001432 0.000001855 31 6 0.000000431 0.000002518 0.000002764 32 1 -0.000000140 -0.000001812 -0.000003641 33 1 -0.000000416 -0.000002117 0.000002098 34 1 -0.000000527 -0.000003558 0.000000318 35 1 0.000000523 0.000002954 -0.000003247 36 1 0.000000468 0.000002321 -0.000004706 37 1 0.000000317 0.000001162 -0.000005760 38 1 0.000000260 0.000002115 0.000002196 39 1 0.000000662 0.000004233 -0.000000267 40 1 -0.000000155 -0.000001826 -0.000003712 41 1 0.000000805 0.000005222 -0.000001500 42 1 -0.000000675 -0.000004229 0.000002406 43 1 -0.000000793 -0.000005458 -0.000000857 44 1 0.000000012 0.000001453 0.000006963 45 1 -0.000000567 -0.000003851 0.000000509 46 1 0.000000447 0.000002795 0.000000173 47 1 -0.000000290 -0.000002024 0.000002044 48 1 0.000000668 0.000004652 0.000001660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006963 RMS 0.000002227 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 0.000000045 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 79 DE= 2.73D-11 DEPred=-1.72D-12 R=-1.58D+01 Trust test=-1.58D+01 RLast= 2.26D-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 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00217 0.00288 0.00481 0.00537 Eigenvalues --- 0.00554 0.00987 0.01327 0.01475 0.01502 Eigenvalues --- 0.01523 0.01806 0.01904 0.02033 0.02043 Eigenvalues --- 0.02116 0.02122 0.02133 0.02157 0.02171 Eigenvalues --- 0.02176 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02283 0.02364 Eigenvalues --- 0.02390 0.02470 0.02878 0.03901 0.04074 Eigenvalues --- 0.04702 0.04898 0.05065 0.05477 0.05636 Eigenvalues --- 0.05677 0.05915 0.06263 0.06396 0.07050 Eigenvalues --- 0.07836 0.08244 0.08328 0.09298 0.12384 Eigenvalues --- 0.14630 0.15733 0.15835 0.15990 0.16000 Eigenvalues --- 0.16003 0.16005 0.16010 0.16013 0.16035 Eigenvalues --- 0.16058 0.16084 0.16130 0.16364 0.17383 Eigenvalues --- 0.17653 0.19418 0.19619 0.21309 0.21996 Eigenvalues --- 0.22564 0.23062 0.23410 0.23446 0.23837 Eigenvalues --- 0.24185 0.24306 0.24724 0.24951 0.24995 Eigenvalues --- 0.25097 0.25272 0.25758 0.26049 0.27238 Eigenvalues --- 0.27535 0.28778 0.29444 0.30360 0.30984 Eigenvalues --- 0.32321 0.33274 0.33818 0.34351 0.34411 Eigenvalues --- 0.34514 0.34558 0.34646 0.34820 0.35346 Eigenvalues --- 0.35384 0.35481 0.35510 0.35565 0.35656 Eigenvalues --- 0.35688 0.35796 0.35990 0.36075 0.36679 Eigenvalues --- 0.36986 0.41606 0.42268 0.42543 0.42940 Eigenvalues --- 0.43248 0.44110 0.45240 0.45349 0.45824 Eigenvalues --- 0.46762 0.47118 0.47230 0.47364 0.47785 Eigenvalues --- 0.48009 0.48321 0.49760 0.50386 0.51104 Eigenvalues --- 0.52216 0.53547 0.54740 0.55522 0.58950 Eigenvalues --- 0.62497 0.63189 1.22706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.28046053D-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= 1.07169769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000792 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 3.14012 D102 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D103 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D106 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D113 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D114 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.186406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559238 -1.032239 1.725579 3 9 0 -6.951384 -0.992167 -1.509289 4 8 0 -0.808942 0.390012 -1.203141 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787795 -0.225276 8 7 0 -3.928464 3.412568 0.843227 9 7 0 8.788625 0.601329 -1.730260 10 6 0 -1.522583 -0.148612 -0.111014 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413163 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439990 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686996 -0.897977 1.032972 19 6 0 -5.272551 -1.026810 0.130729 20 6 0 -4.769495 -0.370993 -2.151259 21 6 0 -3.388890 2.375583 1.466480 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062774 3.616442 -0.179606 26 6 0 5.137467 -0.439735 1.264466 27 6 0 4.124791 -0.398469 -0.927108 28 6 0 6.368048 -0.137392 0.709300 29 6 0 5.351213 -0.096015 -1.494300 30 6 0 6.486148 0.037157 -0.679484 31 6 0 7.750337 0.347186 -1.256327 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378955 1.148512 1.184843 34 1 0 -1.743001 0.371846 2.017646 35 1 0 -0.114835 -1.967036 -1.734305 36 1 0 -1.749477 -2.572388 -1.408165 37 1 0 -0.344341 -3.385409 -0.699415 38 1 0 -1.062431 1.327941 -1.271246 39 1 0 -2.720116 0.155201 -2.527648 40 1 0 -5.976212 -1.355163 0.885320 41 1 0 -5.111551 -0.201555 -3.165476 42 1 0 -3.769937 1.876581 2.347007 43 1 0 3.086805 -1.061548 3.211687 44 1 0 -3.185823 4.400341 -0.913677 45 1 0 5.065971 -0.571311 2.339736 46 1 0 3.243805 -0.501681 -1.551120 47 1 0 7.244011 -0.034485 1.340907 48 1 0 5.441028 0.039099 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412689 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937534 7 N 5.808851 4.555149 6.340066 2.861251 1.360949 8 N 6.984106 4.546557 5.837299 4.801550 2.196913 9 N 9.350947 12.925984 15.822008 9.614354 11.422344 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405712 1.448513 13 C 4.961956 2.372198 4.139640 2.421379 2.835913 14 C 3.988681 4.128359 6.376086 2.812892 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285949 9.968466 4.345193 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760772 3.421901 5.734833 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034489 5.795260 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174542 6.764822 25 C 6.932886 5.048410 6.174838 4.066600 2.089484 26 C 4.689985 8.729053 12.415282 6.491329 7.787862 27 C 4.984894 8.153693 11.107342 5.003960 7.039098 28 C 6.064859 10.019210 13.529968 7.446125 8.878026 29 C 6.297766 9.520518 12.335202 6.186154 8.226555 30 C 6.765228 10.384493 13.502420 7.322367 9.083019 31 C 8.184376 11.777141 14.764771 8.559552 10.352425 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058506 35 H 4.440150 4.970770 6.909371 2.513880 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126048 37 H 3.965921 4.664072 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333982 0.973964 2.529180 39 H 6.395383 4.494895 4.500793 2.337101 3.884985 40 H 6.946318 2.579163 2.610916 5.840204 5.013811 41 H 8.316084 5.198283 2.598656 4.765831 5.407344 42 H 5.630734 2.981912 5.763883 4.856020 2.131017 43 H 2.444739 6.810232 11.093136 6.064205 6.583998 44 H 7.886948 6.051285 6.604041 4.670770 3.130451 45 H 4.407689 8.659322 12.625725 6.927534 7.892038 46 H 4.925533 7.569652 10.207066 4.164248 6.497777 47 H 6.759201 10.856043 14.510342 8.455912 9.719121 48 H 7.127218 10.028925 12.480155 6.406681 8.643158 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619681 11.135584 13.275927 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835595 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591471 1.545994 13 C 4.679384 3.327899 4.134499 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541309 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134705 4.248636 12.988959 2.566929 17 C 5.484113 3.634069 4.472936 12.254991 2.548076 18 C 1.377707 6.113936 7.898171 6.863909 4.426150 19 C 6.871680 5.021772 4.692792 14.276932 3.859007 20 C 6.819273 4.605892 4.897919 13.599458 3.841158 21 C 6.169119 2.211219 1.324735 12.714518 3.513282 22 C 2.318429 6.444456 7.930315 7.766712 4.747157 23 C 7.395596 5.195045 4.981768 14.530048 4.325591 24 C 2.451993 6.931053 8.879274 5.400050 5.563462 25 C 6.589833 1.328040 1.355423 12.326844 4.068480 26 C 3.742156 7.996951 9.859452 4.835612 6.806832 27 C 2.835486 6.962527 9.083667 4.836941 5.711503 28 C 4.878231 8.938110 10.892122 3.515160 7.933164 29 C 4.220057 8.021827 10.192477 3.515362 7.011798 30 C 5.078022 8.957041 11.053334 2.593033 8.031029 31 C 6.468525 10.128966 12.255574 1.169291 9.356527 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635442 2.160940 34 H 4.053850 3.308713 3.924474 11.180993 2.202421 35 H 2.748633 5.342102 7.080083 9.266504 2.814870 36 H 4.022579 5.496111 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844709 2.038049 4.126840 9.888476 1.933413 39 H 5.241816 3.565571 4.840800 11.544955 2.714131 40 H 7.613263 5.831113 5.189056 15.121822 4.720515 41 H 7.551185 5.205934 5.525511 13.997119 4.713092 42 H 6.470544 3.238572 2.155399 13.265287 3.897932 43 H 3.361379 7.264345 8.651088 7.726496 5.755020 44 H 7.319445 2.102247 2.148005 12.589150 4.909543 45 H 4.100725 8.255823 9.950412 5.638981 7.042293 46 H 2.457602 6.352095 8.514440 5.656302 4.991694 47 H 5.844515 9.815848 11.702738 3.496020 8.886747 48 H 4.851997 8.294303 10.526051 3.496104 7.386426 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588754 4.893767 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839963 20 C 4.738198 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406629 5.984234 5.406084 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168725 6.526354 24 C 4.931253 5.629301 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681894 8.310133 6.608633 4.722099 27 C 5.223539 6.024160 7.124955 5.282936 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972020 29 C 6.587099 7.303741 8.403614 6.555107 5.513702 30 C 7.547082 8.138802 9.484078 7.653672 6.311992 31 C 8.918645 9.476171 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852355 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745353 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001424 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738381 3.895142 2.130899 3.585314 4.907081 40 H 5.174514 5.056615 3.427929 5.639415 6.491372 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940576 2.866758 3.709312 6.205278 5.546318 43 H 4.943032 5.331658 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233168 7.034611 45 H 6.338191 6.753942 8.535218 6.950275 4.843799 46 H 4.576507 5.518799 6.321877 4.472742 3.728925 47 H 8.292500 8.711050 10.397973 8.663970 6.866719 48 H 7.056636 7.811202 8.691443 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132818 6.915237 4.112018 4.747398 22 C 6.644242 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561353 4.133158 7.410139 5.151622 4.764446 26 C 9.121610 9.109674 2.503675 10.488017 10.479495 27 C 8.189525 7.618625 2.481668 9.477546 8.978175 28 C 10.332904 10.122515 3.772718 11.688856 11.501401 29 C 9.516758 8.798196 3.758763 10.787561 10.145735 30 C 10.519779 9.991708 4.270894 11.834503 11.358794 31 C 11.868972 11.216734 5.694624 13.168425 12.572306 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953702 4.202042 4.712420 4.239625 5.204925 35 H 4.546918 3.780458 4.080559 5.564568 4.938327 36 H 3.360266 2.960920 5.333394 4.143556 3.810359 37 H 4.562564 4.593469 4.286897 5.526245 5.547661 38 H 3.975307 2.859802 4.931767 5.023495 4.171705 39 H 3.352227 1.084794 6.559272 3.870277 2.149071 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304542 4.625574 7.149604 3.949610 5.126899 43 H 7.556701 8.270394 2.221127 8.909116 9.537270 44 H 5.442336 4.662471 8.145650 5.907554 5.177380 45 H 9.206430 9.464173 2.733837 10.581693 10.814137 46 H 7.460306 6.697841 2.672942 8.696706 8.036804 47 H 11.246463 11.135025 4.648315 12.614023 12.515303 48 H 9.887340 8.919509 4.628504 11.099326 10.227212 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715849 8.826915 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661841 5.218806 8.234159 0.000000 26 C 8.981403 3.011713 11.080041 1.404342 9.261850 27 C 8.359427 3.777738 9.799747 1.403848 8.266762 28 C 10.103772 4.394477 12.196941 2.426249 10.189299 29 C 9.553241 4.954471 11.041514 2.426297 9.290098 30 C 10.372548 5.211439 12.188592 2.807018 10.209949 31 C 11.645190 6.610796 13.462794 4.230760 11.347719 32 H 4.770000 4.221318 4.859739 5.680580 5.927198 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422581 5.192515 6.020994 4.134866 35 H 6.310531 4.895822 5.697985 4.861720 6.502512 36 H 5.952619 5.809977 4.304384 6.361607 6.444821 37 H 6.866543 4.715936 5.935544 5.297396 7.529011 38 H 3.742340 5.586284 5.068580 5.674462 3.229595 39 H 4.618487 7.203053 3.374069 7.385816 4.196535 40 H 4.577166 8.523345 2.162685 10.010632 5.859953 41 H 5.573529 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861782 4.813633 8.359141 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438115 44 H 3.131458 8.505933 5.763080 8.844127 1.080972 45 H 8.996190 2.704569 11.294481 2.164001 9.484769 46 H 7.834360 4.049564 8.919991 2.147520 7.655907 47 H 10.903338 5.051731 13.173586 3.409847 11.039522 48 H 9.984792 5.899787 11.222013 3.410148 9.529532 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741061 5.209339 6.884892 6.446819 7.200032 34 H 6.968988 6.610291 8.231659 7.929724 8.666338 35 H 6.237944 4.591992 7.165652 5.782387 6.978711 36 H 7.689029 6.282067 8.735393 7.520615 8.669846 37 H 6.525646 5.380223 7.588825 6.625050 7.640022 38 H 6.927716 5.477791 7.828268 6.573601 7.680973 39 H 8.745038 7.051314 9.651848 8.141085 9.390684 40 H 11.157761 10.306814 12.405430 11.642963 12.637150 41 H 11.167967 9.505739 12.116072 10.595914 11.863547 42 H 9.267096 8.844343 10.465032 10.091687 10.850364 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871565 8.744931 10.700538 9.666194 10.613163 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525657 3.316514 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277596 4.711521 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867186 4.030567 2.555720 3.492006 3.459659 39 H 10.549100 4.303485 4.500032 4.654180 3.452647 40 H 13.996528 4.535662 6.139005 4.710074 6.449230 41 H 13.014381 5.802453 6.568517 6.208114 5.489294 42 H 12.167159 4.674464 3.657795 2.545815 6.692553 43 H 6.610311 5.158103 4.583008 5.177585 5.960976 44 H 11.668122 6.869325 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825701 6.881525 6.736958 46 H 4.595249 5.571589 4.830426 6.194140 3.668962 47 H 2.673512 8.947458 7.715792 9.021611 8.206357 48 H 2.673172 8.046935 7.012831 8.528807 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104049 4.639252 2.387841 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500612 4.299698 42 H 6.162540 6.978821 4.552290 5.275181 4.177122 43 H 6.856770 5.698229 6.559155 8.254743 9.361435 44 H 7.136285 8.290829 3.751838 4.565414 6.644433 45 H 8.031277 6.813741 7.362314 9.210993 11.165104 46 H 5.407507 4.681462 4.687165 6.078935 9.574622 47 H 9.740698 8.542523 8.813429 10.690441 13.293835 48 H 7.737330 6.977526 6.755386 8.162066 12.009009 41 42 43 44 45 41 H 0.000000 42 H 6.042024 0.000000 43 H 10.422132 7.509673 0.000000 44 H 5.473251 4.164447 9.284219 0.000000 45 H 11.576961 9.168723 2.217595 10.168290 0.000000 46 H 8.515174 8.369235 4.798170 8.110257 4.296964 47 H 13.152768 11.223701 4.673012 11.555616 2.455545 48 H 10.572272 10.600297 6.336224 9.806971 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831398067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2447 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1461 487. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000597 -0.000004476 -0.000002281 2 9 -0.000000425 -0.000003165 -0.000002635 3 9 0.000000399 0.000002269 -0.000003323 4 8 0.000000278 0.000002073 0.000000669 5 7 -0.000000582 -0.000001618 0.000003242 6 7 -0.000000180 -0.000000358 -0.000001231 7 7 0.000000022 0.000000140 0.000004587 8 7 -0.000000392 -0.000001784 0.000005223 9 7 0.000000516 0.000003373 0.000003466 10 6 -0.000000005 0.000000068 -0.000000416 11 6 0.000000098 -0.000000491 -0.000002538 12 6 -0.000000364 -0.000001916 0.000001279 13 6 0.000000030 0.000000634 -0.000001144 14 6 0.000000348 0.000001607 -0.000004163 15 6 -0.000000278 -0.000001523 -0.000001849 16 6 -0.000000100 -0.000000975 -0.000002207 17 6 0.000000569 0.000002918 -0.000000906 18 6 -0.000000016 -0.000001660 -0.000000546 19 6 0.000000122 -0.000000473 -0.000002935 20 6 0.000000496 0.000003477 -0.000001749 21 6 -0.000000246 -0.000002856 0.000003386 22 6 -0.000000634 -0.000004047 -0.000001041 23 6 0.000000300 0.000001702 -0.000002504 24 6 -0.000000059 -0.000000638 0.000000132 25 6 -0.000000176 0.000000332 0.000005491 26 6 -0.000000405 -0.000001996 0.000000745 27 6 0.000000306 0.000001749 0.000000621 28 6 -0.000000183 -0.000000972 0.000001656 29 6 0.000000320 0.000002759 0.000001438 30 6 0.000000239 0.000001457 0.000001837 31 6 0.000000076 0.000002437 0.000002893 32 1 -0.000000156 -0.000001825 -0.000003632 33 1 -0.000000400 -0.000002115 0.000002079 34 1 -0.000000514 -0.000003591 0.000000343 35 1 0.000000518 0.000002951 -0.000003229 36 1 0.000000484 0.000002319 -0.000004703 37 1 0.000000318 0.000001162 -0.000005757 38 1 0.000000279 0.000002097 0.000002219 39 1 0.000000637 0.000004223 -0.000000256 40 1 -0.000000176 -0.000001831 -0.000003705 41 1 0.000000808 0.000005220 -0.000001495 42 1 -0.000000685 -0.000004206 0.000002417 43 1 -0.000000769 -0.000005453 -0.000000839 44 1 0.000000020 0.000001438 0.000006968 45 1 -0.000000576 -0.000003866 0.000000527 46 1 0.000000416 0.000002805 0.000000169 47 1 -0.000000341 -0.000002037 0.000002009 48 1 0.000000661 0.000004660 0.000001688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006968 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000039 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 80 DE= -4.96D-11 DEPred=-1.19D-12 R= 4.18D+01 Trust test= 4.18D+01 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00286 0.00481 0.00537 Eigenvalues --- 0.00553 0.00988 0.01327 0.01474 0.01503 Eigenvalues --- 0.01523 0.01806 0.01904 0.02033 0.02043 Eigenvalues --- 0.02116 0.02123 0.02132 0.02157 0.02171 Eigenvalues --- 0.02176 0.02194 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02283 0.02362 Eigenvalues --- 0.02390 0.02470 0.02879 0.03903 0.04073 Eigenvalues --- 0.04704 0.04899 0.05064 0.05477 0.05636 Eigenvalues --- 0.05677 0.05913 0.06263 0.06403 0.07052 Eigenvalues --- 0.07844 0.08239 0.08329 0.09299 0.12386 Eigenvalues --- 0.14625 0.15732 0.15828 0.15991 0.16000 Eigenvalues --- 0.16003 0.16005 0.16010 0.16013 0.16033 Eigenvalues --- 0.16059 0.16084 0.16131 0.16361 0.17406 Eigenvalues --- 0.17654 0.19413 0.19604 0.21268 0.22000 Eigenvalues --- 0.22563 0.23049 0.23411 0.23445 0.23835 Eigenvalues --- 0.24186 0.24320 0.24729 0.24954 0.24996 Eigenvalues --- 0.25089 0.25280 0.25770 0.26051 0.27226 Eigenvalues --- 0.27519 0.28781 0.29475 0.30392 0.30987 Eigenvalues --- 0.32279 0.33287 0.33812 0.34355 0.34438 Eigenvalues --- 0.34513 0.34559 0.34662 0.34823 0.35348 Eigenvalues --- 0.35383 0.35483 0.35512 0.35572 0.35660 Eigenvalues --- 0.35684 0.35823 0.35995 0.36076 0.36707 Eigenvalues --- 0.36997 0.41603 0.42265 0.42549 0.42910 Eigenvalues --- 0.43234 0.44085 0.45212 0.45381 0.45811 Eigenvalues --- 0.46765 0.47138 0.47214 0.47384 0.47682 Eigenvalues --- 0.48055 0.48268 0.49887 0.50420 0.51139 Eigenvalues --- 0.52223 0.53560 0.54732 0.55537 0.58949 Eigenvalues --- 0.62520 0.63198 1.22703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-9.06659216D-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= 1.07375402D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000247 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 -0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 -0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 -0.00000 0.00000 -0.00000 -0.00000 2.14108 A28 2.11251 0.00000 0.00000 0.00000 0.00000 2.11251 A29 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A40 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A41 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 A44 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 2.00094 -0.00000 0.00000 -0.00000 -0.00000 2.00094 A46 2.08128 0.00000 0.00000 -0.00000 -0.00000 2.08128 A47 2.20096 0.00000 0.00000 0.00000 0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 0.00000 0.00000 2.11310 A50 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A51 2.06670 -0.00000 0.00000 -0.00000 -0.00000 2.06670 A52 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A53 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A54 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 0.00000 0.00000 0.00000 0.00000 2.13616 A56 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A57 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A58 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A59 2.25044 -0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 A62 2.13043 -0.00000 0.00000 -0.00000 -0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A65 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 -0.00000 0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 0.00000 0.00000 0.00000 0.00000 2.15176 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A71 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A73 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A74 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A77 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A78 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A79 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A80 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A81 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A82 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A83 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14171 A85 3.14211 0.00000 0.00000 0.00000 0.00000 3.14211 D1 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D2 -3.12823 0.00000 0.00000 -0.00000 -0.00000 -3.12823 D3 -0.00655 -0.00000 0.00000 -0.00000 -0.00000 -0.00655 D4 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D5 -2.87460 0.00000 0.00000 0.00000 0.00000 -2.87460 D6 -0.79951 0.00000 0.00000 0.00000 0.00000 -0.79951 D7 1.32431 0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.00384 0.00000 0.00000 0.00000 0.00000 3.00385 D9 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D10 -1.03696 0.00000 0.00000 0.00000 0.00000 -1.03696 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D103 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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=-5.998429D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463333 2.590222 2 9 0 -3.559236 -1.032240 1.725580 3 9 0 -6.951385 -0.992168 -1.509286 4 8 0 -0.808943 0.390011 -1.203143 5 7 0 -2.248180 1.997367 0.860093 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787794 -0.225279 8 7 0 -3.928462 3.412570 0.843225 9 7 0 8.788624 0.601332 -1.730258 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081703 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439991 17 6 0 -3.441783 -0.172458 -1.786961 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130731 20 6 0 -4.769497 -0.370994 -2.151257 21 6 0 -3.388887 2.375585 1.466479 22 6 0 2.413390 -1.098334 2.367220 23 6 0 -5.663614 -0.796057 -1.180322 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179609 26 6 0 5.137467 -0.439738 1.264466 27 6 0 4.124790 -0.398465 -0.927107 28 6 0 6.368048 -0.137394 0.709300 29 6 0 5.351212 -0.096010 -1.494298 30 6 0 6.486147 0.037159 -0.679483 31 6 0 7.750336 0.347188 -1.256326 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378955 1.148512 1.184840 34 1 0 -1.743000 0.371847 2.017645 35 1 0 -0.114834 -1.967037 -1.734305 36 1 0 -1.749477 -2.572389 -1.408165 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327940 -1.271247 39 1 0 -2.720118 0.155200 -2.527648 40 1 0 -5.976211 -1.355164 0.885322 41 1 0 -5.111553 -0.201555 -3.165475 42 1 0 -3.769934 1.876584 2.347007 43 1 0 3.086805 -1.061549 3.211687 44 1 0 -3.185821 4.400341 -0.913681 45 1 0 5.065971 -0.571318 2.339736 46 1 0 3.243803 -0.501674 -1.551119 47 1 0 7.244012 -0.034490 1.340908 48 1 0 5.441027 0.039107 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422814 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502880 4.261962 6.303470 0.000000 5 N 4.898925 3.412690 6.055693 2.985288 0.000000 6 N 2.573682 5.379541 8.719003 3.124942 4.937533 7 N 5.808852 4.555150 6.340066 2.861250 1.360949 8 N 6.984106 4.546560 5.837302 4.801550 2.196913 9 N 9.350947 12.925982 15.822009 9.614354 11.422342 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376087 2.812892 5.003904 15 C 1.756516 4.175322 7.838918 2.983346 4.312889 16 C 5.204932 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285948 9.968467 4.345193 5.724410 19 C 6.526275 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357673 4.142950 4.586328 21 C 5.760772 3.421904 5.734835 4.210166 1.346092 22 C 1.710956 6.007356 10.135955 5.034490 5.795260 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673167 11.129759 5.174542 6.764821 25 C 6.932887 5.048412 6.174839 4.066599 2.089484 26 C 4.689985 8.729051 12.415282 6.491331 7.787862 27 C 4.984894 8.153691 11.107343 5.003959 7.039094 28 C 6.064859 10.019209 13.529969 7.446126 8.878026 29 C 6.297766 9.520516 12.335202 6.186153 8.226551 30 C 6.765227 10.384491 13.502420 7.322367 9.083016 31 C 8.184375 11.777139 14.764771 8.559551 10.352423 32 H 2.793324 2.390134 6.095945 3.302432 4.045735 33 H 3.175954 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353545 2.058506 35 H 4.440150 4.970770 6.909373 2.513880 5.196015 36 H 4.847509 3.932892 5.437570 3.114875 5.126049 37 H 3.965920 4.664071 7.073650 3.837108 5.918696 38 H 5.100158 4.559107 6.333983 0.973964 2.529179 39 H 6.395384 4.494895 4.500793 2.337101 3.884984 40 H 6.946316 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198282 2.598656 4.765832 5.407344 42 H 5.630734 2.981916 5.763885 4.856020 2.131017 43 H 2.444739 6.810230 11.093136 6.064207 6.583998 44 H 7.886949 6.051287 6.604042 4.670770 3.130452 45 H 4.407689 8.659321 12.625725 6.927536 7.892041 46 H 4.925533 7.569650 10.207066 4.164246 6.497772 47 H 6.759200 10.856042 14.510343 8.455913 9.719122 48 H 7.127218 10.028922 12.480156 6.406679 8.643152 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619680 11.135581 13.275924 0.000000 10 C 3.257053 2.981433 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652324 2.430931 3.608275 10.591469 1.545994 13 C 4.679385 3.327899 4.134500 11.881994 1.529523 14 C 2.976087 5.405381 6.876975 10.040332 2.541310 15 C 1.300759 4.945013 6.487367 8.877806 2.539051 16 C 5.547014 4.134706 4.248639 12.988958 2.566929 17 C 5.484114 3.634068 4.472936 12.254992 2.548076 18 C 1.377707 6.113936 7.898170 6.863908 4.426150 19 C 6.871680 5.021772 4.692795 14.276932 3.859007 20 C 6.819274 4.605891 4.897920 13.599460 3.841158 21 C 6.169117 2.211219 1.324735 12.714515 3.513283 22 C 2.318429 6.444456 7.930315 7.766711 4.747157 23 C 7.395596 5.195045 4.981770 14.530048 4.325591 24 C 2.451993 6.931052 8.879272 5.400050 5.563462 25 C 6.589833 1.328040 1.355423 12.326841 4.068480 26 C 3.742156 7.996952 9.859452 4.835612 6.806833 27 C 2.835486 6.962523 9.083662 4.836941 5.711502 28 C 4.878231 8.938110 10.892121 3.515160 7.933165 29 C 4.220057 8.021823 10.192472 3.515362 7.011797 30 C 5.078022 8.957039 11.053330 2.593033 8.031029 31 C 6.468525 10.128964 12.255570 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100754 2.718155 4.223939 9.635440 2.160940 34 H 4.053848 3.308713 3.924474 11.180991 2.202420 35 H 2.748632 5.342101 7.080084 9.266504 2.814870 36 H 4.022578 5.496110 6.755476 11.010351 2.758400 37 H 3.185462 6.415696 7.838252 10.018373 3.494471 38 H 3.844709 2.038048 4.126840 9.888475 1.933413 39 H 5.241818 3.565569 4.840799 11.544956 2.714131 40 H 7.613262 5.831114 5.189059 15.121822 4.720514 41 H 7.551186 5.205933 5.525512 13.997121 4.713092 42 H 6.470543 3.238572 2.155398 13.265283 3.897933 43 H 3.361379 7.264345 8.651088 7.726496 5.755020 44 H 7.319445 2.102248 2.148005 12.589147 4.909543 45 H 4.100725 8.255826 9.950414 5.638980 7.042294 46 H 2.457602 6.352089 8.514433 5.656302 4.991692 47 H 5.844516 9.815850 11.702738 3.496020 8.886748 48 H 4.851997 8.294297 10.526045 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894904 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839962 20 C 4.738199 4.807438 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406630 5.984235 5.406084 22 C 3.907445 4.479522 6.147689 4.791784 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629300 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681895 8.310134 6.608632 4.722099 27 C 5.223539 6.024157 7.124954 5.282937 4.129372 28 C 7.354531 7.856883 9.433623 7.668509 5.972020 29 C 6.587099 7.303738 8.403613 6.555107 5.513702 30 C 7.547082 8.138800 9.484078 7.653672 6.311992 31 C 8.918645 9.476169 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641997 2.152147 2.110166 33 H 2.852355 1.093835 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047689 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741319 39 H 3.738382 3.895142 2.130899 3.585316 4.907082 40 H 5.174513 5.056616 3.427929 5.639416 6.491371 41 H 5.617772 5.720846 3.426245 5.351355 7.005324 42 H 4.940578 2.866758 3.709313 6.205280 5.546318 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457935 4.455187 4.811632 7.233168 7.034611 45 H 6.338191 6.753943 8.535219 6.950274 4.843799 46 H 4.576507 5.518795 6.321876 4.472743 3.728925 47 H 8.292500 8.711051 10.397974 8.663969 6.866719 48 H 7.056636 7.811198 8.691442 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391026 8.125042 2.427062 0.000000 21 C 3.398248 4.132819 6.915236 4.112021 4.747399 22 C 6.644241 7.238613 1.376670 8.005041 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147340 25 C 4.561354 4.133158 7.410139 5.151624 4.764446 26 C 9.121610 9.109675 2.503674 10.488017 10.479496 27 C 8.189524 7.618626 2.481668 9.477545 8.978175 28 C 10.332904 10.122516 3.772718 11.688856 11.501403 29 C 9.516757 8.798196 3.758763 10.787560 10.145736 30 C 10.519778 9.991709 4.270894 11.834503 11.358795 31 C 11.868972 11.216735 5.694624 13.168424 12.572307 32 H 2.771007 3.854334 4.307780 4.000757 4.827648 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953702 4.202042 4.712419 4.239625 5.204925 35 H 4.546919 3.780460 4.080559 5.564569 4.938329 36 H 3.360267 2.960921 5.333394 4.143557 3.810360 37 H 4.562564 4.593470 4.286897 5.526245 5.547662 38 H 3.975308 2.859803 4.931768 5.023495 4.171706 39 H 3.352227 1.084795 6.559274 3.870277 2.149071 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304545 4.625575 7.149602 3.949613 5.126901 43 H 7.556700 8.270394 2.221127 8.909115 9.537270 44 H 5.442337 4.662470 8.145650 5.907556 5.177380 45 H 9.206430 9.464175 2.733837 10.581693 10.814138 46 H 7.460305 6.697841 2.672942 8.696705 8.036805 47 H 11.246463 11.135026 4.648315 12.614023 12.515304 48 H 9.887339 8.919509 4.628504 11.099325 10.227213 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715851 8.826914 0.000000 24 C 8.015675 2.532543 9.799258 0.000000 25 C 2.087027 7.661841 5.218807 8.234158 0.000000 26 C 8.981402 3.011713 11.080041 1.404342 9.261851 27 C 8.359423 3.777738 9.799747 1.403848 8.266757 28 C 10.103770 4.394477 12.196942 2.426249 10.189299 29 C 9.553236 4.954471 11.041514 2.426297 9.290093 30 C 10.372545 5.211439 12.188592 2.807018 10.209946 31 C 11.645186 6.610796 13.462795 4.230759 11.347716 32 H 4.770001 4.221318 4.859738 5.680579 5.927198 33 H 3.262625 3.774060 6.107615 4.757475 3.892978 34 H 2.650980 4.422580 5.192515 6.020992 4.134867 35 H 6.310532 4.895821 5.697986 4.861719 6.502512 36 H 5.952621 5.809977 4.304385 6.361606 6.444821 37 H 6.866544 4.715935 5.935544 5.297396 7.529011 38 H 3.742339 5.586285 5.068581 5.674462 3.229594 39 H 4.618486 7.203054 3.374069 7.385818 4.196534 40 H 4.577169 8.523343 2.162685 10.010631 5.859955 41 H 5.573529 9.382947 2.144536 9.808627 5.262129 42 H 1.081447 6.861781 4.813636 8.359139 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438115 44 H 3.131459 8.505934 5.763081 8.844126 1.080972 45 H 8.996191 2.704569 11.294482 2.164001 9.484772 46 H 7.834354 4.049564 8.919991 2.147520 7.655901 47 H 10.903338 5.051731 13.173586 3.409847 11.039523 48 H 9.984787 5.899787 11.222014 3.410148 9.529525 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741062 5.209335 6.884892 6.446815 7.200030 34 H 6.968987 6.610288 8.231658 7.929721 8.666336 35 H 6.237943 4.591993 7.165651 5.782387 6.978711 36 H 7.689029 6.282068 8.735392 7.520615 8.669845 37 H 6.525645 5.380225 7.588824 6.625052 7.640022 38 H 6.927718 5.477789 7.828269 6.573599 7.680972 39 H 8.745040 7.051315 9.651850 8.141086 9.390685 40 H 11.157760 10.306813 12.405429 11.642962 12.637149 41 H 11.167969 9.505740 12.116074 10.595915 11.863549 42 H 9.267094 8.844339 10.465031 10.091682 10.850360 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871566 8.744927 10.700539 9.666190 10.613161 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525654 3.316514 0.000000 34 H 10.042058 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711521 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555719 3.492005 3.459659 39 H 10.549101 4.303485 4.500032 4.654180 3.452650 40 H 13.996526 4.535661 6.139005 4.710074 6.449230 41 H 13.014383 5.802453 6.568517 6.208113 5.489296 42 H 12.167156 4.674466 3.657794 2.545815 6.692555 43 H 6.610311 5.158102 4.583008 5.177584 5.960976 44 H 11.668119 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825703 6.881526 6.736957 46 H 4.595248 5.571590 4.830421 6.194136 3.668963 47 H 2.673512 8.947458 7.715793 9.021611 8.206356 48 H 2.673172 8.046935 7.012826 8.528804 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962744 4.801908 0.000000 39 H 3.104050 4.639254 2.387842 0.000000 40 H 4.960544 6.192839 5.999589 4.952949 0.000000 41 H 4.473538 6.240568 4.724705 2.500612 4.299698 42 H 6.162542 6.978822 4.552290 5.275182 4.177126 43 H 6.856770 5.698229 6.559156 8.254744 9.361433 44 H 7.136285 8.290829 3.751838 4.565413 6.644436 45 H 8.031276 6.813739 7.362316 9.210996 11.165103 46 H 5.407508 4.681465 4.687160 6.078935 9.574620 47 H 9.740697 8.542522 8.813431 10.690444 13.293834 48 H 7.737331 6.977528 6.755383 8.162066 12.009007 41 42 43 44 45 41 H 0.000000 42 H 6.042025 0.000000 43 H 10.422133 7.509671 0.000000 44 H 5.473250 4.164447 9.284220 0.000000 45 H 11.576963 9.168724 2.217595 10.168294 0.000000 46 H 8.515175 8.369230 4.798170 8.110250 4.296964 47 H 13.152771 11.223700 4.673012 11.555618 2.455545 48 H 10.572273 10.600292 6.336224 9.806964 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831665881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3420 3125. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2710 1960. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000624 -0.000004485 -0.000002045 2 9 -0.000000396 -0.000003192 -0.000002426 3 9 0.000000476 0.000002270 -0.000003289 4 8 0.000000298 0.000001962 0.000000647 5 7 -0.000000261 -0.000001623 0.000003057 6 7 0.000000115 -0.000000258 -0.000001167 7 7 -0.000000063 0.000000304 0.000004409 8 7 -0.000000367 -0.000001644 0.000005070 9 7 0.000000332 0.000003337 0.000003536 10 6 0.000000061 0.000000122 -0.000000479 11 6 -0.000000031 -0.000000510 -0.000002671 12 6 -0.000000316 -0.000001976 0.000001256 13 6 0.000000195 0.000000686 -0.000001284 14 6 0.000000345 0.000001616 -0.000004184 15 6 -0.000000084 -0.000001493 -0.000001922 16 6 -0.000000132 -0.000000994 -0.000002173 17 6 0.000000391 0.000002904 -0.000001068 18 6 -0.000000308 -0.000001727 -0.000000675 19 6 -0.000000053 -0.000000502 -0.000002970 20 6 0.000000569 0.000003464 -0.000001626 21 6 -0.000000595 -0.000002654 0.000003416 22 6 -0.000000558 -0.000004016 -0.000001150 23 6 0.000000323 0.000001770 -0.000002684 24 6 -0.000000148 -0.000000666 0.000000257 25 6 -0.000000142 0.000000076 0.000005780 26 6 -0.000000390 -0.000002018 0.000000751 27 6 0.000000182 0.000001744 0.000000637 28 6 -0.000000211 -0.000001017 0.000001787 29 6 0.000000225 0.000002783 0.000001324 30 6 0.000000054 0.000001403 0.000001988 31 6 0.000000672 0.000002571 0.000002651 32 1 -0.000000214 -0.000001856 -0.000003564 33 1 -0.000000329 -0.000002108 0.000002097 34 1 -0.000000565 -0.000003632 0.000000448 35 1 0.000000529 0.000002971 -0.000003227 36 1 0.000000449 0.000002324 -0.000004703 37 1 0.000000322 0.000001157 -0.000005736 38 1 0.000000237 0.000002131 0.000002249 39 1 0.000000635 0.000004218 -0.000000217 40 1 -0.000000182 -0.000001840 -0.000003673 41 1 0.000000828 0.000005212 -0.000001438 42 1 -0.000000723 -0.000004300 0.000002520 43 1 -0.000000814 -0.000005462 -0.000000852 44 1 0.000000039 0.000001371 0.000007025 45 1 -0.000000573 -0.000003849 0.000000506 46 1 0.000000431 0.000002790 0.000000172 47 1 -0.000000314 -0.000002018 0.000002005 48 1 0.000000682 0.000004655 0.000001633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007025 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000036 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 81 Trust test= 0.00D+00 RLast= 7.65D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 ITU= 0 Eigenvalues --- 0.00107 0.00217 0.00288 0.00481 0.00538 Eigenvalues --- 0.00553 0.00988 0.01327 0.01475 0.01505 Eigenvalues --- 0.01523 0.01806 0.01904 0.02033 0.02043 Eigenvalues --- 0.02116 0.02122 0.02133 0.02157 0.02171 Eigenvalues --- 0.02176 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02284 0.02364 Eigenvalues --- 0.02393 0.02470 0.02878 0.03903 0.04078 Eigenvalues --- 0.04706 0.04899 0.05064 0.05478 0.05636 Eigenvalues --- 0.05677 0.05914 0.06270 0.06407 0.07052 Eigenvalues --- 0.07845 0.08244 0.08330 0.09300 0.12388 Eigenvalues --- 0.14618 0.15733 0.15828 0.15992 0.16000 Eigenvalues --- 0.16004 0.16005 0.16010 0.16014 0.16028 Eigenvalues --- 0.16057 0.16080 0.16130 0.16363 0.17402 Eigenvalues --- 0.17656 0.19412 0.19616 0.21272 0.22000 Eigenvalues --- 0.22559 0.23056 0.23414 0.23444 0.23844 Eigenvalues --- 0.24184 0.24326 0.24723 0.24951 0.24993 Eigenvalues --- 0.25090 0.25287 0.25779 0.26051 0.27245 Eigenvalues --- 0.27451 0.28816 0.29455 0.30362 0.30997 Eigenvalues --- 0.32286 0.33274 0.33826 0.34371 0.34422 Eigenvalues --- 0.34514 0.34561 0.34660 0.34824 0.35349 Eigenvalues --- 0.35383 0.35483 0.35513 0.35572 0.35660 Eigenvalues --- 0.35685 0.35845 0.35988 0.36069 0.36695 Eigenvalues --- 0.36984 0.41613 0.42264 0.42540 0.42879 Eigenvalues --- 0.43334 0.44080 0.45157 0.45329 0.45863 Eigenvalues --- 0.46767 0.47077 0.47251 0.47394 0.47673 Eigenvalues --- 0.48040 0.48299 0.49920 0.50384 0.51137 Eigenvalues --- 0.52201 0.53558 0.54738 0.55556 0.58951 Eigenvalues --- 0.62528 0.63163 1.22783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-7.71033225D-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= 1.07345138D-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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 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2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.278386D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590222 2 9 0 -3.559237 -1.032239 1.725579 3 9 0 -6.951384 -0.992168 -1.509288 4 8 0 -0.808943 0.390012 -1.203142 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787795 -0.225276 8 7 0 -3.928464 3.412568 0.843228 9 7 0 8.788625 0.601329 -1.730259 10 6 0 -1.522583 -0.148612 -0.111015 11 6 0 -0.843423 -1.504851 0.246832 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484413 14 6 0 -0.758663 -2.413163 -0.975011 15 6 0 0.514968 -1.314129 0.856837 16 6 0 -3.938973 -0.816877 0.439991 17 6 0 -3.441783 -0.172458 -1.786961 18 6 0 2.686995 -0.897976 1.032972 19 6 0 -5.272551 -1.026810 0.130730 20 6 0 -4.769496 -0.370993 -2.151258 21 6 0 -3.388889 2.375583 1.466481 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062774 3.616442 -0.179606 26 6 0 5.137467 -0.439734 1.264466 27 6 0 4.124791 -0.398470 -0.927108 28 6 0 6.368047 -0.137391 0.709300 29 6 0 5.351213 -0.096016 -1.494300 30 6 0 6.486148 0.037157 -0.679483 31 6 0 7.750337 0.347186 -1.256327 32 1 0 -1.484368 -1.973051 1.002712 33 1 0 -0.378955 1.148512 1.184842 34 1 0 -1.743000 0.371846 2.017646 35 1 0 -0.114834 -1.967036 -1.734305 36 1 0 -1.749477 -2.572388 -1.408166 37 1 0 -0.344341 -3.385409 -0.699416 38 1 0 -1.062432 1.327941 -1.271246 39 1 0 -2.720117 0.155201 -2.527648 40 1 0 -5.976211 -1.355163 0.885321 41 1 0 -5.111552 -0.201555 -3.165476 42 1 0 -3.769936 1.876580 2.347008 43 1 0 3.086804 -1.061548 3.211687 44 1 0 -3.185823 4.400342 -0.913676 45 1 0 5.065970 -0.571309 2.339737 46 1 0 3.243805 -0.501683 -1.551120 47 1 0 7.244010 -0.034483 1.340908 48 1 0 5.441029 0.039097 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898923 3.412689 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124943 4.937534 7 N 5.808850 4.555149 6.340066 2.861251 1.360949 8 N 6.984105 4.546557 5.837300 4.801550 2.196913 9 N 9.350947 12.925984 15.822009 9.614355 11.422345 10 C 3.771018 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503229 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128360 6.376086 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983346 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624877 18 C 2.543710 6.285949 9.968466 4.345193 5.724410 19 C 6.526275 2.340731 2.347198 4.869333 4.338714 20 C 7.363040 4.114832 2.357672 4.142950 4.586328 21 C 5.760771 3.421901 5.734834 4.210167 1.346093 22 C 1.710956 6.007357 10.135955 5.034489 5.795259 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174542 6.764822 25 C 6.932885 5.048410 6.174839 4.066600 2.089484 26 C 4.689985 8.729052 12.415281 6.491329 7.787860 27 C 4.984894 8.153693 11.107343 5.003961 7.039098 28 C 6.064859 10.019209 13.529968 7.446125 8.878025 29 C 6.297766 9.520518 12.335202 6.186155 8.226556 30 C 6.765228 10.384493 13.502420 7.322368 9.083019 31 C 8.184376 11.777141 14.764771 8.559552 10.352426 32 H 2.793324 2.390135 6.095945 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153494 2.314190 6.436386 3.353546 2.058507 35 H 4.440150 4.970770 6.909372 2.513881 5.196015 36 H 4.847509 3.932893 5.437569 3.114876 5.126048 37 H 3.965922 4.664072 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333982 0.973964 2.529180 39 H 6.395383 4.494895 4.500793 2.337101 3.884985 40 H 6.946317 2.579163 2.610916 5.840204 5.013811 41 H 8.316083 5.198283 2.598656 4.765831 5.407344 42 H 5.630733 2.981912 5.763883 4.856020 2.131017 43 H 2.444739 6.810231 11.093135 6.064205 6.583997 44 H 7.886947 6.051285 6.604042 4.670770 3.130451 45 H 4.407689 8.659321 12.625724 6.927534 7.892036 46 H 4.925533 7.569652 10.207067 4.164250 6.497779 47 H 6.759200 10.856042 14.510342 8.455912 9.719120 48 H 7.127218 10.028925 12.480156 6.406682 8.643159 6 7 8 9 10 6 N 0.000000 7 N 5.278618 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619681 11.135584 13.275928 0.000000 10 C 3.257053 2.981434 4.402368 10.464482 0.000000 11 C 2.489190 4.477514 5.835595 10.055905 1.558427 12 C 3.652325 2.430931 3.608275 10.591471 1.545994 13 C 4.679385 3.327900 4.134500 11.881995 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541310 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134705 4.248636 12.988959 2.566929 17 C 5.484114 3.634069 4.472936 12.254992 2.548076 18 C 1.377707 6.113936 7.898171 6.863909 4.426150 19 C 6.871680 5.021772 4.692792 14.276932 3.859007 20 C 6.819274 4.605892 4.897919 13.599460 3.841158 21 C 6.169118 2.211219 1.324735 12.714519 3.513282 22 C 2.318429 6.444455 7.930314 7.766712 4.747156 23 C 7.395596 5.195046 4.981769 14.530049 4.325591 24 C 2.451993 6.931053 8.879273 5.400051 5.563462 25 C 6.589834 1.328040 1.355423 12.326844 4.068480 26 C 3.742156 7.996950 9.859451 4.835612 6.806832 27 C 2.835486 6.962528 9.083667 4.836941 5.711503 28 C 4.878230 8.938109 10.892121 3.515160 7.933164 29 C 4.220057 8.021828 10.192478 3.515362 7.011798 30 C 5.078022 8.957041 11.053333 2.593033 8.031029 31 C 6.468525 10.128967 12.255574 1.169291 9.356527 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100755 2.718154 4.223939 9.635442 2.160940 34 H 4.053849 3.308713 3.924474 11.180992 2.202421 35 H 2.748632 5.342102 7.080084 9.266504 2.814870 36 H 4.022579 5.496111 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844709 2.038049 4.126840 9.888477 1.933413 39 H 5.241817 3.565571 4.840800 11.544956 2.714131 40 H 7.613263 5.831113 5.189056 15.121823 4.720515 41 H 7.551185 5.205934 5.525512 13.997121 4.713092 42 H 6.470544 3.238572 2.155398 13.265287 3.897932 43 H 3.361379 7.264344 8.651087 7.726497 5.755019 44 H 7.319446 2.102247 2.148005 12.589151 4.909544 45 H 4.100724 8.255821 9.950409 5.638981 7.042292 46 H 2.457602 6.352097 8.514441 5.656302 4.991695 47 H 5.844516 9.815847 11.702736 3.496021 8.886747 48 H 4.851997 8.294305 10.526053 3.496104 7.386427 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738198 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681893 8.310133 6.608633 4.722099 27 C 5.223539 6.024160 7.124955 5.282935 4.129372 28 C 7.354531 7.856882 9.433623 7.668510 5.972019 29 C 6.587098 7.303741 8.403614 6.555106 5.513702 30 C 7.547082 8.138802 9.484079 7.653671 6.311991 31 C 8.918645 9.476171 10.789514 8.949958 7.718549 32 H 1.096073 2.804568 2.641997 2.152147 2.110167 33 H 2.852355 1.093836 3.456277 4.182663 2.640319 34 H 2.732583 1.090777 2.895446 4.204901 3.047689 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585314 4.907082 40 H 5.174514 5.056615 3.427929 5.639416 6.491372 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940576 2.866758 3.709312 6.205278 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457935 4.455186 4.811632 7.233168 7.034611 45 H 6.338191 6.753940 8.535218 6.950275 4.843799 46 H 4.576506 5.518800 6.321878 4.472741 3.728925 47 H 8.292500 8.711049 10.397973 8.663970 6.866719 48 H 7.056636 7.811203 8.691444 6.854516 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132819 6.915237 4.112018 4.747398 22 C 6.644241 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147340 25 C 4.561353 4.133159 7.410139 5.151623 4.764447 26 C 9.121609 9.109674 2.503674 10.488017 10.479495 27 C 8.189525 7.618626 2.481668 9.477546 8.978176 28 C 10.332904 10.122515 3.772718 11.688856 11.501402 29 C 9.516758 8.798197 3.758762 10.787561 10.145736 30 C 10.519779 9.991709 4.270894 11.834503 11.358795 31 C 11.868973 11.216735 5.694624 13.168425 12.572307 32 H 2.771008 3.854334 4.307780 4.000758 4.827648 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953702 4.202042 4.712419 4.239625 5.204925 35 H 4.546919 3.780459 4.080559 5.564569 4.938328 36 H 3.360267 2.960920 5.333394 4.143557 3.810359 37 H 4.562564 4.593469 4.286898 5.526246 5.547661 38 H 3.975307 2.859802 4.931768 5.023495 4.171706 39 H 3.352227 1.084794 6.559273 3.870277 2.149071 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304542 4.625574 7.149603 3.949610 5.126900 43 H 7.556700 8.270394 2.221127 8.909115 9.537269 44 H 5.442336 4.662471 8.145650 5.907555 5.177381 45 H 9.206429 9.464173 2.733837 10.581692 10.814137 46 H 7.460307 6.697843 2.672942 8.696707 8.036806 47 H 11.246462 11.135025 4.648315 12.614023 12.515303 48 H 9.887341 8.919510 4.628504 11.099326 10.227213 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715850 8.826914 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234159 0.000000 26 C 8.981401 3.011713 11.080040 1.404342 9.261849 27 C 8.359427 3.777738 9.799747 1.403848 8.266763 28 C 10.103770 4.394477 12.196941 2.426249 10.189299 29 C 9.553241 4.954470 11.041514 2.426297 9.290099 30 C 10.372548 5.211439 12.188592 2.807018 10.209949 31 C 11.645190 6.610796 13.462795 4.230760 11.347720 32 H 4.770000 4.221318 4.859738 5.680579 5.927198 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422579 5.192515 6.020993 4.134866 35 H 6.310532 4.895822 5.697985 4.861719 6.502512 36 H 5.952620 5.809977 4.304385 6.361606 6.444821 37 H 6.866543 4.715936 5.935544 5.297396 7.529011 38 H 3.742340 5.586284 5.068580 5.674462 3.229595 39 H 4.618487 7.203053 3.374069 7.385817 4.196536 40 H 4.577166 8.523344 2.162685 10.010632 5.859953 41 H 5.573529 9.382946 2.144536 9.808626 5.262130 42 H 1.081447 6.861781 4.813634 8.359140 3.148170 43 H 7.536194 1.080725 9.794389 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844127 1.080972 45 H 8.996187 2.704569 11.294480 2.164001 9.484767 46 H 7.834361 4.049564 8.919992 2.147520 7.655909 47 H 10.903336 5.051731 13.173586 3.409847 11.039521 48 H 9.984794 5.899787 11.222015 3.410148 9.529534 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137277 8.069459 7.515550 8.390461 33 H 5.741060 5.209339 6.884891 6.446819 7.200031 34 H 6.968986 6.610290 8.231658 7.929724 8.666337 35 H 6.237944 4.591992 7.165652 5.782386 6.978710 36 H 7.689029 6.282067 8.735392 7.520614 8.669845 37 H 6.525646 5.380222 7.588825 6.625050 7.640022 38 H 6.927716 5.477792 7.828268 6.573602 7.680974 39 H 8.745038 7.051315 9.651848 8.141086 9.390685 40 H 11.157760 10.306814 12.405430 11.642963 12.637150 41 H 11.167967 9.505740 12.116072 10.595915 11.863548 42 H 9.267094 8.844343 10.465031 10.091687 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871564 8.744933 10.700538 9.666196 10.613163 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873247 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525657 3.316514 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711521 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867187 4.030567 2.555719 3.492005 3.459659 39 H 10.549101 4.303485 4.500032 4.654180 3.452648 40 H 13.996528 4.535662 6.139005 4.710074 6.449230 41 H 13.014383 5.802453 6.568517 6.208114 5.489295 42 H 12.167159 4.674464 3.657795 2.545815 6.692554 43 H 6.610311 5.158102 4.583007 5.177583 5.960976 44 H 11.668123 6.869326 4.780866 5.186826 7.116734 45 H 4.580517 6.830771 5.825699 6.881523 6.736958 46 H 4.595249 5.571589 4.830427 6.194140 3.668961 47 H 2.673512 8.947458 7.715791 9.021610 8.206357 48 H 2.673172 8.046934 7.012831 8.528807 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104049 4.639252 2.387842 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500612 4.299698 42 H 6.162540 6.978821 4.552290 5.275181 4.177122 43 H 6.856770 5.698230 6.559154 8.254743 9.361434 44 H 7.136285 8.290829 3.751839 4.565415 6.644434 45 H 8.031277 6.813742 7.362313 9.210993 11.165103 46 H 5.407506 4.681460 4.687167 6.078937 9.574622 47 H 9.740698 8.542524 8.813429 10.690442 13.293834 48 H 7.737330 6.977525 6.755388 8.162067 12.009009 41 42 43 44 45 41 H 0.000000 42 H 6.042024 0.000000 43 H 10.422132 7.509671 0.000000 44 H 5.473252 4.164447 9.284218 0.000000 45 H 11.576961 9.168721 2.217595 10.168288 0.000000 46 H 8.515175 8.369236 4.798170 8.110259 4.296964 47 H 13.152769 11.223699 4.673012 11.555615 2.455545 48 H 10.572274 10.600298 6.336224 9.806973 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831484876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1628 1464. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3061 372. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000610 -0.000004494 -0.000002134 2 9 -0.000000403 -0.000003192 -0.000002494 3 9 0.000000426 0.000002264 -0.000003300 4 8 0.000000270 0.000002036 0.000000684 5 7 -0.000000284 -0.000001674 0.000003075 6 7 -0.000000018 -0.000000333 -0.000001148 7 7 -0.000000106 0.000000303 0.000004506 8 7 -0.000000356 -0.000001672 0.000005059 9 7 0.000000429 0.000003356 0.000003507 10 6 0.000000031 0.000000079 -0.000000438 11 6 -0.000000029 -0.000000510 -0.000002631 12 6 -0.000000337 -0.000001985 0.000001273 13 6 0.000000136 0.000000680 -0.000001240 14 6 0.000000352 0.000001614 -0.000004171 15 6 -0.000000183 -0.000001477 -0.000001957 16 6 -0.000000083 -0.000000974 -0.000002229 17 6 0.000000434 0.000002902 -0.000000995 18 6 -0.000000277 -0.000001697 -0.000000663 19 6 -0.000000009 -0.000000501 -0.000002932 20 6 0.000000568 0.000003472 -0.000001649 21 6 -0.000000517 -0.000002728 0.000003495 22 6 -0.000000554 -0.000004027 -0.000001063 23 6 0.000000327 0.000001758 -0.000002662 24 6 -0.000000087 -0.000000650 0.000000242 25 6 -0.000000122 0.000000144 0.000005654 26 6 -0.000000258 -0.000001980 0.000000752 27 6 0.000000287 0.000001760 0.000000541 28 6 -0.000000170 -0.000000960 0.000001487 29 6 0.000000489 0.000002800 0.000001476 30 6 0.000000211 0.000001441 0.000001930 31 6 0.000000078 0.000002434 0.000002883 32 1 -0.000000181 -0.000001842 -0.000003588 33 1 -0.000000372 -0.000002095 0.000002091 34 1 -0.000000545 -0.000003611 0.000000400 35 1 0.000000525 0.000002961 -0.000003232 36 1 0.000000472 0.000002325 -0.000004697 37 1 0.000000322 0.000001158 -0.000005746 38 1 0.000000268 0.000002114 0.000002224 39 1 0.000000634 0.000004213 -0.000000220 40 1 -0.000000178 -0.000001838 -0.000003679 41 1 0.000000814 0.000005214 -0.000001461 42 1 -0.000000697 -0.000004272 0.000002489 43 1 -0.000000783 -0.000005460 -0.000000833 44 1 0.000000026 0.000001406 0.000006996 45 1 -0.000000595 -0.000003867 0.000000531 46 1 0.000000402 0.000002796 0.000000168 47 1 -0.000000384 -0.000002040 0.000001999 48 1 0.000000637 0.000004648 0.000001701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006996 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000021 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 82 Trust test= 0.00D+00 RLast= 8.78D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 ITU= 0 0 Eigenvalues --- 0.00107 0.00219 0.00287 0.00481 0.00537 Eigenvalues --- 0.00551 0.00988 0.01327 0.01476 0.01504 Eigenvalues --- 0.01522 0.01806 0.01904 0.02033 0.02043 Eigenvalues --- 0.02116 0.02123 0.02132 0.02158 0.02171 Eigenvalues --- 0.02176 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02284 0.02362 Eigenvalues --- 0.02393 0.02471 0.02880 0.03903 0.04076 Eigenvalues --- 0.04708 0.04902 0.05064 0.05478 0.05636 Eigenvalues --- 0.05677 0.05914 0.06267 0.06412 0.07053 Eigenvalues --- 0.07848 0.08245 0.08330 0.09300 0.12388 Eigenvalues --- 0.14630 0.15734 0.15827 0.15992 0.16000 Eigenvalues --- 0.16004 0.16005 0.16010 0.16014 0.16027 Eigenvalues --- 0.16057 0.16079 0.16133 0.16366 0.17394 Eigenvalues --- 0.17658 0.19409 0.19623 0.21259 0.21999 Eigenvalues --- 0.22559 0.23053 0.23411 0.23448 0.23838 Eigenvalues --- 0.24190 0.24317 0.24722 0.24950 0.24993 Eigenvalues --- 0.25096 0.25287 0.25774 0.26051 0.27240 Eigenvalues --- 0.27457 0.28847 0.29460 0.30365 0.31009 Eigenvalues --- 0.32308 0.33265 0.33827 0.34370 0.34411 Eigenvalues --- 0.34513 0.34560 0.34653 0.34823 0.35351 Eigenvalues --- 0.35384 0.35486 0.35511 0.35569 0.35658 Eigenvalues --- 0.35687 0.35829 0.35995 0.36075 0.36675 Eigenvalues --- 0.36981 0.41618 0.42267 0.42523 0.42883 Eigenvalues --- 0.43290 0.44103 0.45171 0.45353 0.45856 Eigenvalues --- 0.46767 0.47118 0.47246 0.47390 0.47713 Eigenvalues --- 0.48021 0.48319 0.49873 0.50372 0.51142 Eigenvalues --- 0.52211 0.53563 0.54745 0.55549 0.58951 Eigenvalues --- 0.62530 0.63182 1.22770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.79389563D-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= 1.07411445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000305 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 -0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 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0.00000 0.00000 0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.403740D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463332 2.590222 2 9 0 -3.559236 -1.032241 1.725580 3 9 0 -6.951385 -0.992168 -1.509286 4 8 0 -0.808943 0.390011 -1.203143 5 7 0 -2.248180 1.997367 0.860093 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025976 2.787794 -0.225279 8 7 0 -3.928462 3.412569 0.843224 9 7 0 8.788624 0.601332 -1.730257 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504852 0.246832 12 6 0 -1.420193 0.829670 1.081703 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816878 0.439991 17 6 0 -3.441784 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130731 20 6 0 -4.769497 -0.370993 -2.151257 21 6 0 -3.388888 2.375585 1.466478 22 6 0 2.413390 -1.098334 2.367220 23 6 0 -5.663614 -0.796057 -1.180322 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179610 26 6 0 5.137467 -0.439738 1.264466 27 6 0 4.124790 -0.398464 -0.927107 28 6 0 6.368048 -0.137394 0.709300 29 6 0 5.351212 -0.096010 -1.494298 30 6 0 6.486147 0.037159 -0.679482 31 6 0 7.750336 0.347188 -1.256326 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378954 1.148512 1.184840 34 1 0 -1.743000 0.371847 2.017645 35 1 0 -0.114834 -1.967037 -1.734305 36 1 0 -1.749477 -2.572389 -1.408166 37 1 0 -0.344341 -3.385410 -0.699416 38 1 0 -1.062431 1.327940 -1.271247 39 1 0 -2.720119 0.155200 -2.527648 40 1 0 -5.976211 -1.355164 0.885323 41 1 0 -5.111554 -0.201555 -3.165474 42 1 0 -3.769934 1.876584 2.347006 43 1 0 3.086804 -1.061549 3.211687 44 1 0 -3.185820 4.400341 -0.913681 45 1 0 5.065971 -0.571318 2.339736 46 1 0 3.243803 -0.501674 -1.551119 47 1 0 7.244012 -0.034490 1.340908 48 1 0 5.441027 0.039107 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422814 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055693 2.985288 0.000000 6 N 2.573682 5.379541 8.719003 3.124943 4.937533 7 N 5.808851 4.555151 6.340066 2.861250 1.360949 8 N 6.984106 4.546561 5.837301 4.801549 2.196913 9 N 9.350947 12.925983 15.822009 9.614354 11.422341 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386236 3.822953 12 C 3.503231 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376087 2.812892 5.003904 15 C 1.756516 4.175322 7.838918 2.983346 4.312889 16 C 5.204932 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285948 9.968467 4.345194 5.724409 19 C 6.526275 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760772 3.421904 5.734834 4.210166 1.346093 22 C 1.710956 6.007356 10.135955 5.034490 5.795259 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673167 11.129759 5.174543 6.764821 25 C 6.932886 5.048413 6.174839 4.066599 2.089484 26 C 4.689985 8.729051 12.415282 6.491331 7.787862 27 C 4.984894 8.153691 11.107343 5.003959 7.039094 28 C 6.064859 10.019209 13.529969 7.446126 8.878025 29 C 6.297766 9.520516 12.335202 6.186153 8.226551 30 C 6.765227 10.384491 13.502421 7.322367 9.083016 31 C 8.184376 11.777139 14.764772 8.559552 10.352423 32 H 2.793324 2.390134 6.095945 3.302432 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909373 2.513880 5.196015 36 H 4.847509 3.932893 5.437570 3.114875 5.126048 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100158 4.559107 6.333983 0.973964 2.529179 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946316 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765832 5.407343 42 H 5.630735 2.981916 5.763884 4.856020 2.131017 43 H 2.444739 6.810230 11.093135 6.064206 6.583998 44 H 7.886949 6.051288 6.604043 4.670769 3.130452 45 H 4.407689 8.659321 12.625725 6.927537 7.892040 46 H 4.925533 7.569650 10.207067 4.164246 6.497772 47 H 6.759200 10.856042 14.510343 8.455914 9.719122 48 H 7.127218 10.028923 12.480156 6.406679 8.643152 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619680 11.135580 13.275923 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652324 2.430931 3.608275 10.591469 1.545994 13 C 4.679385 3.327900 4.134500 11.881995 1.529524 14 C 2.976087 5.405381 6.876974 10.040333 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547014 4.134707 4.248638 12.988958 2.566929 17 C 5.484115 3.634068 4.472935 12.254993 2.548076 18 C 1.377707 6.113935 7.898170 6.863909 4.426150 19 C 6.871680 5.021773 4.692794 14.276932 3.859007 20 C 6.819275 4.605891 4.897918 13.599460 3.841158 21 C 6.169118 2.211219 1.324735 12.714515 3.513283 22 C 2.318429 6.444456 7.930315 7.766711 4.747157 23 C 7.395596 5.195046 4.981769 14.530049 4.325591 24 C 2.451993 6.931052 8.879271 5.400050 5.563462 25 C 6.589832 1.328040 1.355423 12.326840 4.068480 26 C 3.742156 7.996951 9.859452 4.835612 6.806833 27 C 2.835486 6.962523 9.083662 4.836941 5.711502 28 C 4.878230 8.938110 10.892121 3.515160 7.933165 29 C 4.220057 8.021822 10.192472 3.515362 7.011797 30 C 5.078022 8.957038 11.053330 2.593033 8.031029 31 C 6.468525 10.128963 12.255570 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100754 2.718154 4.223939 9.635440 2.160940 34 H 4.053849 3.308714 3.924474 11.180991 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022579 5.496110 6.755476 11.010351 2.758400 37 H 3.185462 6.415696 7.838252 10.018373 3.494471 38 H 3.844709 2.038048 4.126839 9.888475 1.933413 39 H 5.241818 3.565569 4.840798 11.544957 2.714131 40 H 7.613263 5.831114 5.189059 15.121822 4.720515 41 H 7.551186 5.205933 5.525510 13.997122 4.713092 42 H 6.470543 3.238572 2.155398 13.265283 3.897933 43 H 3.361379 7.264345 8.651087 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589146 4.909543 45 H 4.100724 8.255825 9.950414 5.638980 7.042294 46 H 2.457602 6.352088 8.514433 5.656302 4.991692 47 H 5.844515 9.815849 11.702738 3.496020 8.886748 48 H 4.851997 8.294297 10.526045 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894904 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849725 5.839963 20 C 4.738199 4.807438 2.440928 4.651969 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168727 6.526354 24 C 4.931253 5.629300 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681895 8.310134 6.608632 4.722099 27 C 5.223539 6.024157 7.124955 5.282937 4.129372 28 C 7.354531 7.856882 9.433624 7.668510 5.972019 29 C 6.587099 7.303738 8.403613 6.555107 5.513702 30 C 7.547082 8.138800 9.484078 7.653672 6.311991 31 C 8.918645 9.476169 10.789513 8.949958 7.718548 32 H 1.096073 2.804569 2.641997 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047689 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585316 4.907083 40 H 5.174514 5.056616 3.427929 5.639416 6.491371 41 H 5.617772 5.720846 3.426245 5.351355 7.005324 42 H 4.940578 2.866759 3.709312 6.205279 5.546318 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753943 8.535219 6.950274 4.843799 46 H 4.576507 5.518795 6.321876 4.472743 3.728925 47 H 8.292500 8.711051 10.397974 8.663970 6.866719 48 H 7.056636 7.811198 8.691443 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398248 4.132818 6.915236 4.112020 4.747398 22 C 6.644241 7.238613 1.376670 8.005041 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779130 1.463986 9.284299 9.147340 25 C 4.561355 4.133157 7.410139 5.151624 4.764446 26 C 9.121610 9.109676 2.503674 10.488017 10.479496 27 C 8.189524 7.618626 2.481668 9.477545 8.978176 28 C 10.332904 10.122517 3.772718 11.688856 11.501403 29 C 9.516757 8.798197 3.758763 10.787560 10.145736 30 C 10.519778 9.991709 4.270894 11.834503 11.358796 31 C 11.868972 11.216736 5.694624 13.168424 12.572308 32 H 2.771007 3.854334 4.307780 4.000757 4.827648 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953702 4.202042 4.712419 4.239625 5.204925 35 H 4.546919 3.780461 4.080558 5.564570 4.938329 36 H 3.360267 2.960921 5.333394 4.143557 3.810361 37 H 4.562564 4.593470 4.286898 5.526246 5.547663 38 H 3.975308 2.859803 4.931768 5.023495 4.171706 39 H 3.352227 1.084794 6.559274 3.870277 2.149071 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304544 4.625574 7.149603 3.949612 5.126900 43 H 7.556700 8.270394 2.221127 8.909115 9.537270 44 H 5.442338 4.662470 8.145649 5.907556 5.177380 45 H 9.206430 9.464175 2.733837 10.581693 10.814139 46 H 7.460305 6.697841 2.672942 8.696706 8.036805 47 H 11.246463 11.135027 4.648315 12.614023 12.515305 48 H 9.887339 8.919509 4.628504 11.099326 10.227213 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715850 8.826914 0.000000 24 C 8.015675 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218808 8.234158 0.000000 26 C 8.981402 3.011713 11.080041 1.404342 9.261850 27 C 8.359423 3.777738 9.799747 1.403848 8.266757 28 C 10.103770 4.394477 12.196942 2.426249 10.189299 29 C 9.553236 4.954470 11.041514 2.426297 9.290093 30 C 10.372545 5.211439 12.188592 2.807018 10.209946 31 C 11.645186 6.610796 13.462795 4.230759 11.347715 32 H 4.770001 4.221318 4.859738 5.680580 5.927198 33 H 3.262626 3.774059 6.107616 4.757475 3.892978 34 H 2.650980 4.422580 5.192514 6.020992 4.134867 35 H 6.310532 4.895821 5.697987 4.861719 6.502512 36 H 5.952620 5.809977 4.304386 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586285 5.068581 5.674461 3.229594 39 H 4.618485 7.203054 3.374069 7.385818 4.196533 40 H 4.577169 8.523343 2.162685 10.010631 5.859956 41 H 5.573528 9.382947 2.144536 9.808627 5.262129 42 H 1.081447 6.861781 4.813634 8.359139 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438115 44 H 3.131458 8.505933 5.763082 8.844125 1.080972 45 H 8.996191 2.704569 11.294482 2.164001 9.484772 46 H 7.834354 4.049564 8.919991 2.147520 7.655900 47 H 10.903338 5.051731 13.173587 3.409847 11.039523 48 H 9.984787 5.899787 11.222014 3.410148 9.529525 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741061 5.209335 6.884892 6.446815 7.200029 34 H 6.968987 6.610288 8.231658 7.929721 8.666336 35 H 6.237943 4.591993 7.165651 5.782387 6.978710 36 H 7.689029 6.282068 8.735392 7.520615 8.669845 37 H 6.525645 5.380225 7.588824 6.625052 7.640023 38 H 6.927717 5.477788 7.828269 6.573599 7.680972 39 H 8.745041 7.051315 9.651850 8.141086 9.390686 40 H 11.157760 10.306813 12.405429 11.642962 12.637149 41 H 11.167969 9.505740 12.116074 10.595915 11.863549 42 H 9.267095 8.844339 10.465031 10.091682 10.850361 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871566 8.744926 10.700538 9.666189 10.613160 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525654 3.316514 0.000000 34 H 10.042058 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277594 4.711521 0.000000 36 H 9.939489 2.498364 4.737838 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555719 3.492005 3.459659 39 H 10.549102 4.303485 4.500032 4.654179 3.452650 40 H 13.996527 4.535661 6.139005 4.710074 6.449231 41 H 13.014384 5.802453 6.568517 6.208113 5.489297 42 H 12.167156 4.674466 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583008 5.177584 5.960976 44 H 11.668118 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825703 6.881526 6.736957 46 H 4.595248 5.571590 4.830420 6.194136 3.668963 47 H 2.673512 8.947458 7.715793 9.021611 8.206356 48 H 2.673172 8.046935 7.012826 8.528804 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962744 4.801908 0.000000 39 H 3.104050 4.639254 2.387842 0.000000 40 H 4.960545 6.192839 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724706 2.500612 4.299698 42 H 6.162542 6.978822 4.552290 5.275180 4.177125 43 H 6.856770 5.698229 6.559155 8.254744 9.361433 44 H 7.136284 8.290829 3.751837 4.565412 6.644437 45 H 8.031276 6.813739 7.362316 9.210996 11.165103 46 H 5.407508 4.681465 4.687160 6.078936 9.574621 47 H 9.740697 8.542522 8.813431 10.690444 13.293834 48 H 7.737331 6.977528 6.755383 8.162067 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509672 0.000000 44 H 5.473250 4.164447 9.284219 0.000000 45 H 11.576963 9.168724 2.217595 10.168293 0.000000 46 H 8.515175 8.369230 4.798170 8.110249 4.296964 47 H 13.152771 11.223700 4.673012 11.555617 2.455545 48 H 10.572274 10.600292 6.336224 9.806963 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831526146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1628 1464. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2286 2045. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000622 -0.000004483 -0.000002109 2 9 -0.000000409 -0.000003183 -0.000002476 3 9 0.000000418 0.000002263 -0.000003304 4 8 0.000000284 0.000001983 0.000000668 5 7 -0.000000273 -0.000001591 0.000003034 6 7 0.000000009 -0.000000280 -0.000001151 7 7 -0.000000103 0.000000271 0.000004498 8 7 -0.000000403 -0.000001631 0.000005084 9 7 0.000000360 0.000003342 0.000003525 10 6 0.000000030 0.000000091 -0.000000455 11 6 -0.000000021 -0.000000493 -0.000002633 12 6 -0.000000311 -0.000001979 0.000001273 13 6 0.000000148 0.000000670 -0.000001271 14 6 0.000000351 0.000001620 -0.000004171 15 6 -0.000000140 -0.000001508 -0.000001950 16 6 -0.000000076 -0.000000971 -0.000002229 17 6 0.000000446 0.000002898 -0.000000980 18 6 -0.000000280 -0.000001726 -0.000000691 19 6 -0.000000021 -0.000000506 -0.000002925 20 6 0.000000575 0.000003475 -0.000001656 21 6 -0.000000534 -0.000002715 0.000003440 22 6 -0.000000567 -0.000004024 -0.000001078 23 6 0.000000339 0.000001763 -0.000002661 24 6 -0.000000116 -0.000000657 0.000000252 25 6 -0.000000096 0.000000074 0.000005728 26 6 -0.000000311 -0.000002000 0.000000779 27 6 0.000000215 0.000001752 0.000000573 28 6 -0.000000195 -0.000000989 0.000001640 29 6 0.000000352 0.000002794 0.000001388 30 6 0.000000116 0.000001416 0.000001970 31 6 0.000000463 0.000002524 0.000002740 32 1 -0.000000181 -0.000001841 -0.000003589 33 1 -0.000000361 -0.000002109 0.000002101 34 1 -0.000000557 -0.000003608 0.000000407 35 1 0.000000523 0.000002961 -0.000003229 36 1 0.000000462 0.000002323 -0.000004701 37 1 0.000000321 0.000001157 -0.000005744 38 1 0.000000248 0.000002119 0.000002232 39 1 0.000000633 0.000004217 -0.000000223 40 1 -0.000000180 -0.000001839 -0.000003677 41 1 0.000000815 0.000005213 -0.000001456 42 1 -0.000000708 -0.000004284 0.000002495 43 1 -0.000000795 -0.000005458 -0.000000836 44 1 0.000000028 0.000001395 0.000007010 45 1 -0.000000590 -0.000003857 0.000000518 46 1 0.000000410 0.000002790 0.000000171 47 1 -0.000000347 -0.000002030 0.000002014 48 1 0.000000652 0.000004650 0.000001659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007010 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000014 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 83 Trust test= 0.00D+00 RLast= 8.95D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= 0 0 0 Eigenvalues --- 0.00107 0.00218 0.00288 0.00481 0.00537 Eigenvalues --- 0.00552 0.00988 0.01327 0.01475 0.01504 Eigenvalues --- 0.01522 0.01806 0.01904 0.02033 0.02043 Eigenvalues --- 0.02116 0.02122 0.02133 0.02158 0.02171 Eigenvalues --- 0.02176 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02284 0.02364 Eigenvalues --- 0.02393 0.02471 0.02879 0.03903 0.04081 Eigenvalues --- 0.04710 0.04903 0.05065 0.05479 0.05636 Eigenvalues --- 0.05677 0.05914 0.06270 0.06416 0.07053 Eigenvalues --- 0.07845 0.08246 0.08330 0.09299 0.12387 Eigenvalues --- 0.14629 0.15733 0.15825 0.15992 0.16000 Eigenvalues --- 0.16004 0.16005 0.16010 0.16014 0.16028 Eigenvalues --- 0.16058 0.16080 0.16134 0.16366 0.17396 Eigenvalues --- 0.17661 0.19412 0.19627 0.21270 0.21999 Eigenvalues --- 0.22559 0.23065 0.23414 0.23448 0.23840 Eigenvalues --- 0.24189 0.24317 0.24720 0.24950 0.24994 Eigenvalues --- 0.25095 0.25284 0.25774 0.26050 0.27254 Eigenvalues --- 0.27469 0.28841 0.29450 0.30361 0.31021 Eigenvalues --- 0.32310 0.33276 0.33824 0.34365 0.34411 Eigenvalues --- 0.34513 0.34559 0.34651 0.34823 0.35350 Eigenvalues --- 0.35384 0.35486 0.35513 0.35568 0.35658 Eigenvalues --- 0.35688 0.35821 0.35997 0.36074 0.36669 Eigenvalues --- 0.36989 0.41620 0.42266 0.42539 0.42901 Eigenvalues --- 0.43280 0.44106 0.45206 0.45346 0.45857 Eigenvalues --- 0.46766 0.47110 0.47244 0.47384 0.47739 Eigenvalues --- 0.48015 0.48325 0.49829 0.50388 0.51131 Eigenvalues --- 0.52211 0.53572 0.54755 0.55549 0.58956 Eigenvalues --- 0.62528 0.63179 1.22783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.38094745D-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= 1.07324641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000200 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 -0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 -0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 -0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 -0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87597 -0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A25 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11251 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 A30 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92747 A33 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.98678 0.00000 0.00000 0.00000 0.00000 1.98678 A37 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 -0.00000 0.00000 -0.00000 -0.00000 2.04509 A41 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A42 2.13349 0.00000 0.00000 0.00000 0.00000 2.13349 A43 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 0.00000 0.00000 0.00000 0.00000 2.00094 A46 2.08128 -0.00000 0.00000 -0.00000 -0.00000 2.08128 A47 2.20096 -0.00000 0.00000 -0.00000 -0.00000 2.20096 A48 2.04563 -0.00000 0.00000 -0.00000 -0.00000 2.04563 A49 2.11310 0.00000 0.00000 0.00000 0.00000 2.11310 A50 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A54 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 -0.00000 0.00000 -0.00000 -0.00000 2.13616 A56 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A58 2.10452 -0.00000 0.00000 -0.00000 -0.00000 2.10452 A59 2.25044 0.00000 0.00000 0.00000 0.00000 2.25044 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A62 2.13043 0.00000 0.00000 0.00000 0.00000 2.13043 A63 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A64 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 0.00000 0.00000 -0.00000 -0.00000 2.06990 A66 2.01609 0.00000 0.00000 0.00000 0.00000 2.01609 A67 2.11531 -0.00000 0.00000 -0.00000 -0.00000 2.11531 A68 2.15176 -0.00000 0.00000 -0.00000 -0.00000 2.15176 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A71 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A74 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A76 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A77 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A78 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A79 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A80 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A81 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A84 3.14171 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14211 -0.00000 0.00000 -0.00000 -0.00000 3.14211 D1 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D2 -3.12823 0.00000 0.00000 0.00000 0.00000 -3.12823 D3 -0.00655 0.00000 0.00000 0.00000 0.00000 -0.00655 D4 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D5 -2.87460 0.00000 0.00000 -0.00000 -0.00000 -2.87460 D6 -0.79951 -0.00000 0.00000 -0.00000 -0.00000 -0.79951 D7 1.32431 -0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.00385 0.00000 0.00000 0.00000 0.00000 3.00385 D9 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D10 -1.03696 -0.00000 0.00000 -0.00000 -0.00000 -1.03696 D11 1.04758 0.00000 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0.00000 0.00000 0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.237285D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559237 -1.032240 1.725579 3 9 0 -6.951384 -0.992168 -1.509289 4 8 0 -0.808943 0.390011 -1.203142 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787794 -0.225277 8 7 0 -3.928464 3.412568 0.843226 9 7 0 8.788625 0.601330 -1.730259 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439991 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686995 -0.897976 1.032972 19 6 0 -5.272551 -1.026810 0.130729 20 6 0 -4.769496 -0.370993 -2.151258 21 6 0 -3.388889 2.375584 1.466480 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179607 26 6 0 5.137467 -0.439736 1.264466 27 6 0 4.124790 -0.398467 -0.927108 28 6 0 6.368048 -0.137393 0.709300 29 6 0 5.351212 -0.096013 -1.494300 30 6 0 6.486147 0.037158 -0.679484 31 6 0 7.750337 0.347186 -1.256327 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378955 1.148512 1.184842 34 1 0 -1.743001 0.371846 2.017646 35 1 0 -0.114834 -1.967037 -1.734305 36 1 0 -1.749477 -2.572388 -1.408165 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327941 -1.271246 39 1 0 -2.720117 0.155201 -2.527648 40 1 0 -5.976212 -1.355164 0.885320 41 1 0 -5.111551 -0.201555 -3.165476 42 1 0 -3.769937 1.876581 2.347007 43 1 0 3.086805 -1.061547 3.211687 44 1 0 -3.185822 4.400342 -0.913678 45 1 0 5.065971 -0.571313 2.339736 46 1 0 3.243804 -0.501679 -1.551120 47 1 0 7.244011 -0.034487 1.340907 48 1 0 5.441028 0.039101 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412689 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937534 7 N 5.808850 4.555150 6.340066 2.861251 1.360949 8 N 6.984105 4.546558 5.837300 4.801550 2.196913 9 N 9.350947 12.925984 15.822008 9.614354 11.422344 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376086 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983346 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285949 9.968466 4.345193 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363040 4.114832 2.357672 4.142950 4.586328 21 C 5.760771 3.421902 5.734833 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034489 5.795259 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174542 6.764822 25 C 6.932885 5.048411 6.174839 4.066599 2.089484 26 C 4.689985 8.729052 12.415282 6.491329 7.787862 27 C 4.984894 8.153692 11.107342 5.003960 7.039097 28 C 6.064859 10.019210 13.529968 7.446125 8.878026 29 C 6.297766 9.520517 12.335201 6.186154 8.226554 30 C 6.765228 10.384493 13.502420 7.322367 9.083018 31 C 8.184376 11.777141 14.764771 8.559552 10.352425 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153495 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909372 2.513881 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126048 37 H 3.965921 4.664072 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946317 2.579163 2.610916 5.840204 5.013812 41 H 8.316083 5.198283 2.598656 4.765831 5.407344 42 H 5.630734 2.981913 5.763883 4.856020 2.131017 43 H 2.444739 6.810231 11.093136 6.064205 6.583997 44 H 7.886947 6.051286 6.604042 4.670770 3.130451 45 H 4.407689 8.659322 12.625725 6.927535 7.892039 46 H 4.925533 7.569652 10.207066 4.164247 6.497776 47 H 6.759201 10.856043 14.510342 8.455912 9.719122 48 H 7.127218 10.028924 12.480155 6.406680 8.643156 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619681 11.135583 13.275927 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608275 10.591471 1.545994 13 C 4.679385 3.327900 4.134499 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541310 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988959 2.566929 17 C 5.484114 3.634069 4.472936 12.254992 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426150 19 C 6.871680 5.021772 4.692793 14.276932 3.859007 20 C 6.819274 4.605892 4.897919 13.599459 3.841158 21 C 6.169118 2.211219 1.324735 12.714518 3.513282 22 C 2.318429 6.444455 7.930315 7.766712 4.747157 23 C 7.395596 5.195046 4.981769 14.530048 4.325591 24 C 2.451993 6.931053 8.879273 5.400051 5.563462 25 C 6.589833 1.328040 1.355423 12.326843 4.068480 26 C 3.742156 7.996951 9.859452 4.835612 6.806832 27 C 2.835486 6.962526 9.083665 4.836941 5.711502 28 C 4.878230 8.938110 10.892121 3.515160 7.933164 29 C 4.220057 8.021826 10.192476 3.515362 7.011797 30 C 5.078022 8.957040 11.053333 2.593033 8.031029 31 C 6.468525 10.128966 12.255573 1.169291 9.356527 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635442 2.160940 34 H 4.053849 3.308713 3.924474 11.180993 2.202421 35 H 2.748632 5.342102 7.080084 9.266504 2.814870 36 H 4.022578 5.496111 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844709 2.038049 4.126840 9.888476 1.933413 39 H 5.241817 3.565571 4.840800 11.544955 2.714131 40 H 7.613263 5.831113 5.189057 15.121822 4.720515 41 H 7.551185 5.205934 5.525511 13.997120 4.713092 42 H 6.470544 3.238572 2.155398 13.265286 3.897932 43 H 3.361379 7.264344 8.651087 7.726496 5.755020 44 H 7.319445 2.102247 2.148005 12.589149 4.909543 45 H 4.100724 8.255823 9.950412 5.638981 7.042293 46 H 2.457602 6.352093 8.514438 5.656302 4.991694 47 H 5.844515 9.815849 11.702738 3.496020 8.886747 48 H 4.851997 8.294301 10.526050 3.496104 7.386426 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681894 8.310133 6.608632 4.722099 27 C 5.223539 6.024159 7.124955 5.282936 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972019 29 C 6.587099 7.303741 8.403613 6.555107 5.513702 30 C 7.547082 8.138802 9.484078 7.653671 6.311991 31 C 8.918645 9.476171 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852355 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585315 4.907082 40 H 5.174514 5.056616 3.427929 5.639416 6.491372 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866759 3.709312 6.205278 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457935 4.455186 4.811632 7.233168 7.034611 45 H 6.338191 6.753942 8.535219 6.950274 4.843799 46 H 4.576507 5.518798 6.321876 4.472742 3.728925 47 H 8.292500 8.711051 10.397973 8.663970 6.866719 48 H 7.056636 7.811201 8.691443 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132818 6.915237 4.112018 4.747398 22 C 6.644242 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561353 4.133158 7.410139 5.151623 4.764447 26 C 9.121610 9.109674 2.503674 10.488017 10.479495 27 C 8.189524 7.618625 2.481668 9.477545 8.978175 28 C 10.332904 10.122515 3.772718 11.688856 11.501402 29 C 9.516757 8.798196 3.758763 10.787560 10.145735 30 C 10.519778 9.991708 4.270894 11.834503 11.358794 31 C 11.868972 11.216735 5.694624 13.168425 12.572307 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953702 4.202042 4.712420 4.239625 5.204925 35 H 4.546918 3.780459 4.080558 5.564569 4.938328 36 H 3.360267 2.960920 5.333394 4.143556 3.810359 37 H 4.562564 4.593469 4.286898 5.526245 5.547662 38 H 3.975307 2.859802 4.931767 5.023495 4.171706 39 H 3.352227 1.084794 6.559273 3.870277 2.149071 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304542 4.625574 7.149603 3.949610 5.126899 43 H 7.556700 8.270394 2.221127 8.909116 9.537269 44 H 5.442336 4.662471 8.145649 5.907555 5.177380 45 H 9.206430 9.464173 2.733837 10.581693 10.814137 46 H 7.460306 6.697841 2.672942 8.696706 8.036804 47 H 11.246463 11.135025 4.648315 12.614023 12.515303 48 H 9.887340 8.919509 4.628504 11.099326 10.227212 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715850 8.826914 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234159 0.000000 26 C 8.981403 3.011713 11.080041 1.404342 9.261850 27 C 8.359426 3.777738 9.799747 1.403848 8.266760 28 C 10.103771 4.394477 12.196942 2.426249 10.189299 29 C 9.553239 4.954471 11.041513 2.426297 9.290097 30 C 10.372548 5.211439 12.188592 2.807018 10.209948 31 C 11.645189 6.610796 13.462794 4.230760 11.347718 32 H 4.770000 4.221318 4.859739 5.680579 5.927198 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422580 5.192515 6.020993 4.134866 35 H 6.310531 4.895821 5.697985 4.861719 6.502512 36 H 5.952619 5.809977 4.304384 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586284 5.068580 5.674461 3.229595 39 H 4.618486 7.203053 3.374069 7.385816 4.196535 40 H 4.577167 8.523344 2.162685 10.010632 5.859954 41 H 5.573529 9.382946 2.144536 9.808625 5.262130 42 H 1.081447 6.861782 4.813633 8.359141 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844126 1.080972 45 H 8.996190 2.704569 11.294481 2.164001 9.484770 46 H 7.834358 4.049564 8.919991 2.147520 7.655905 47 H 10.903338 5.051731 13.173586 3.409847 11.039522 48 H 9.984791 5.899787 11.222013 3.410148 9.529530 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741061 5.209338 6.884892 6.446818 7.200031 34 H 6.968988 6.610290 8.231659 7.929724 8.666338 35 H 6.237944 4.591992 7.165651 5.782386 6.978710 36 H 7.689029 6.282067 8.735392 7.520614 8.669845 37 H 6.525645 5.380223 7.588825 6.625051 7.640022 38 H 6.927716 5.477790 7.828268 6.573600 7.680973 39 H 8.745039 7.051314 9.651848 8.141085 9.390684 40 H 11.157760 10.306813 12.405430 11.642963 12.637150 41 H 11.167967 9.505739 12.116072 10.595914 11.863547 42 H 9.267096 8.844342 10.465032 10.091686 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871565 8.744930 10.700538 9.666193 10.613162 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525656 3.316514 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711521 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867186 4.030567 2.555720 3.492005 3.459659 39 H 10.549100 4.303485 4.500032 4.654180 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014382 5.802453 6.568517 6.208114 5.489295 42 H 12.167159 4.674464 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583007 5.177584 5.960976 44 H 11.668121 6.869326 4.780866 5.186826 7.116734 45 H 4.580516 6.830771 5.825701 6.881525 6.736957 46 H 4.595249 5.571590 4.830425 6.194139 3.668962 47 H 2.673512 8.947458 7.715793 9.021611 8.206356 48 H 2.673172 8.046935 7.012830 8.528807 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104049 4.639253 2.387842 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500612 4.299698 42 H 6.162540 6.978821 4.552290 5.275181 4.177122 43 H 6.856770 5.698230 6.559154 8.254743 9.361435 44 H 7.136285 8.290829 3.751838 4.565414 6.644435 45 H 8.031276 6.813740 7.362314 9.210994 11.165104 46 H 5.407507 4.681463 4.687163 6.078935 9.574621 47 H 9.740697 8.542523 8.813430 10.690442 13.293835 48 H 7.737331 6.977526 6.755385 8.162066 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422132 7.509672 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576961 9.168724 2.217595 10.168291 0.000000 46 H 8.515174 8.369234 4.798170 8.110254 4.296964 47 H 13.152769 11.223701 4.673012 11.555617 2.455545 48 H 10.572272 10.600296 6.336224 9.806969 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831489355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1275 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2334 2252. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 1 cycles NFock= 1 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000623 -0.000004502 -0.000002083 2 9 -0.000000400 -0.000003210 -0.000002429 3 9 0.000000396 0.000002259 -0.000003305 4 8 0.000000266 0.000002045 0.000000700 5 7 -0.000000128 -0.000001656 0.000002928 6 7 -0.000000015 -0.000000326 -0.000001155 7 7 -0.000000195 0.000000344 0.000004531 8 7 -0.000000373 -0.000001583 0.000004984 9 7 0.000000336 0.000003334 0.000003554 10 6 0.000000011 0.000000090 -0.000000464 11 6 -0.000000046 -0.000000499 -0.000002647 12 6 -0.000000329 -0.000001999 0.000001267 13 6 0.000000129 0.000000693 -0.000001309 14 6 0.000000347 0.000001616 -0.000004177 15 6 -0.000000094 -0.000001464 -0.000001987 16 6 -0.000000011 -0.000000943 -0.000002278 17 6 0.000000420 0.000002891 -0.000000968 18 6 -0.000000410 -0.000001720 -0.000000713 19 6 -0.000000058 -0.000000526 -0.000002879 20 6 0.000000635 0.000003485 -0.000001644 21 6 -0.000000597 -0.000002718 0.000003549 22 6 -0.000000561 -0.000004033 -0.000001015 23 6 0.000000342 0.000001782 -0.000002741 24 6 -0.000000102 -0.000000661 0.000000311 25 6 -0.000000062 0.000000058 0.000005688 26 6 -0.000000076 -0.000001955 0.000000805 27 6 0.000000267 0.000001779 0.000000383 28 6 -0.000000168 -0.000000941 0.000001276 29 6 0.000000697 0.000002838 0.000001559 30 6 0.000000216 0.000001434 0.000001996 31 6 0.000000047 0.000002427 0.000002887 32 1 -0.000000190 -0.000001850 -0.000003579 33 1 -0.000000369 -0.000002097 0.000002096 34 1 -0.000000555 -0.000003624 0.000000431 35 1 0.000000524 0.000002961 -0.000003227 36 1 0.000000474 0.000002323 -0.000004696 37 1 0.000000324 0.000001156 -0.000005743 38 1 0.000000269 0.000002097 0.000002231 39 1 0.000000609 0.000004204 -0.000000203 40 1 -0.000000194 -0.000001846 -0.000003662 41 1 0.000000810 0.000005209 -0.000001442 42 1 -0.000000721 -0.000004306 0.000002545 43 1 -0.000000771 -0.000005458 -0.000000817 44 1 0.000000025 0.000001386 0.000007020 45 1 -0.000000624 -0.000003875 0.000000543 46 1 0.000000363 0.000002788 0.000000171 47 1 -0.000000436 -0.000002051 0.000001998 48 1 0.000000600 0.000004641 0.000001709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007020 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000045 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 84 Trust test= 0.00D+00 RLast= 5.28D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 0 0 0 Eigenvalues --- 0.00107 0.00221 0.00285 0.00482 0.00536 Eigenvalues --- 0.00552 0.00988 0.01327 0.01475 0.01502 Eigenvalues --- 0.01522 0.01806 0.01905 0.02033 0.02043 Eigenvalues --- 0.02116 0.02122 0.02132 0.02158 0.02171 Eigenvalues --- 0.02177 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02284 0.02362 Eigenvalues --- 0.02393 0.02471 0.02880 0.03903 0.04080 Eigenvalues --- 0.04712 0.04906 0.05064 0.05478 0.05636 Eigenvalues --- 0.05677 0.05913 0.06271 0.06420 0.07055 Eigenvalues --- 0.07850 0.08247 0.08331 0.09299 0.12388 Eigenvalues --- 0.14638 0.15734 0.15820 0.15991 0.16000 Eigenvalues --- 0.16004 0.16005 0.16010 0.16013 0.16029 Eigenvalues --- 0.16058 0.16081 0.16136 0.16368 0.17400 Eigenvalues --- 0.17666 0.19411 0.19625 0.21261 0.22000 Eigenvalues --- 0.22559 0.23081 0.23410 0.23452 0.23836 Eigenvalues --- 0.24191 0.24323 0.24717 0.24948 0.24995 Eigenvalues --- 0.25096 0.25281 0.25776 0.26051 0.27243 Eigenvalues --- 0.27482 0.28871 0.29453 0.30357 0.31032 Eigenvalues --- 0.32316 0.33272 0.33821 0.34365 0.34400 Eigenvalues --- 0.34514 0.34559 0.34645 0.34822 0.35351 Eigenvalues --- 0.35384 0.35483 0.35511 0.35565 0.35655 Eigenvalues --- 0.35694 0.35818 0.36009 0.36076 0.36652 Eigenvalues --- 0.37006 0.41628 0.42267 0.42555 0.42974 Eigenvalues --- 0.43290 0.44113 0.45193 0.45359 0.45814 Eigenvalues --- 0.46766 0.47119 0.47236 0.47373 0.47764 Eigenvalues --- 0.47999 0.48362 0.49762 0.50374 0.51127 Eigenvalues --- 0.52210 0.53579 0.54761 0.55554 0.58954 Eigenvalues --- 0.62537 0.63188 1.22803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.21156784D-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= 1.07346974D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000992 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 -0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 -0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 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 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.332016D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463332 2.590225 2 9 0 -3.559237 -1.032239 1.725581 3 9 0 -6.951384 -0.992170 -1.509287 4 8 0 -0.808942 0.390008 -1.203142 5 7 0 -2.248180 1.997368 0.860090 6 7 0 1.598801 -1.026098 0.197812 7 7 0 -2.025975 2.787793 -0.225284 8 7 0 -3.928460 3.412572 0.843218 9 7 0 8.788621 0.601337 -1.730259 10 6 0 -1.522583 -0.148614 -0.111014 11 6 0 -0.843423 -1.504852 0.246836 12 6 0 -1.420194 0.829671 1.081702 13 6 0 -2.986390 -0.387954 -0.484412 14 6 0 -0.758663 -2.413167 -0.975005 15 6 0 0.514968 -1.314129 0.856841 16 6 0 -3.938973 -0.816877 0.439992 17 6 0 -3.441783 -0.172461 -1.786960 18 6 0 2.686995 -0.897977 1.032973 19 6 0 -5.272552 -1.026811 0.130731 20 6 0 -4.769496 -0.370996 -2.151258 21 6 0 -3.388887 2.375589 1.466474 22 6 0 2.413390 -1.098334 2.367222 23 6 0 -5.663613 -0.796058 -1.180323 24 6 0 3.994997 -0.576526 0.459341 25 6 0 -3.062769 3.616442 -0.179616 26 6 0 5.137471 -0.439753 1.264464 27 6 0 4.124785 -0.398449 -0.927105 28 6 0 6.368051 -0.137408 0.709297 29 6 0 5.351207 -0.095993 -1.494297 30 6 0 6.486145 0.037161 -0.679483 31 6 0 7.750334 0.347192 -1.256327 32 1 0 -1.484368 -1.973050 1.002717 33 1 0 -0.378955 1.148512 1.184841 34 1 0 -1.743002 0.371849 2.017645 35 1 0 -0.114834 -1.967042 -1.734300 36 1 0 -1.749478 -2.572392 -1.408160 37 1 0 -0.344342 -3.385413 -0.699408 38 1 0 -1.062430 1.327937 -1.271248 39 1 0 -2.720117 0.155197 -2.527648 40 1 0 -5.976212 -1.355163 0.885322 41 1 0 -5.111551 -0.201559 -3.165476 42 1 0 -3.769935 1.876590 2.347003 43 1 0 3.086806 -1.061547 3.211689 44 1 0 -3.185817 4.400340 -0.913689 45 1 0 5.065978 -0.571347 2.339733 46 1 0 3.243796 -0.501647 -1.551115 47 1 0 7.244017 -0.034516 1.340903 48 1 0 5.441019 0.039137 -2.567058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743199 4.687498 0.000000 4 O 4.502881 4.261963 6.303470 0.000000 5 N 4.898927 3.412692 6.055693 2.985287 0.000000 6 N 2.573682 5.379542 8.719003 3.124941 4.937532 7 N 5.808853 4.555152 6.340066 2.861249 1.360949 8 N 6.984109 4.546563 5.837303 4.801550 2.196913 9 N 9.350946 12.925982 15.822006 9.614350 11.422337 10 C 3.771020 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503233 2.908057 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139640 2.421380 2.835913 14 C 3.988680 4.128358 6.376087 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309871 17 C 6.201119 3.618143 3.614738 2.754825 3.624875 18 C 2.543709 6.285949 9.968466 4.345192 5.724410 19 C 6.526277 2.340731 2.347198 4.869333 4.338715 20 C 7.363042 4.114832 2.357672 4.142950 4.586327 21 C 5.760775 3.421907 5.734836 4.210166 1.346093 22 C 1.710956 6.007358 10.135956 5.034490 5.795261 23 C 7.475528 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174541 6.764820 25 C 6.932888 5.048415 6.174840 4.066598 2.089484 26 C 4.689985 8.729055 12.415284 6.491334 7.787870 27 C 4.984894 8.153689 11.107339 5.003951 7.039083 28 C 6.064859 10.019212 13.529970 7.446128 8.878031 29 C 6.297766 9.520514 12.335198 6.186146 8.226541 30 C 6.765228 10.384492 13.502418 7.322364 9.083013 31 C 8.184375 11.777139 14.764769 8.559548 10.352419 32 H 2.793324 2.390134 6.095946 3.302433 4.045735 33 H 3.175954 3.893876 7.418738 2.542180 2.078466 34 H 3.153500 2.314190 6.436384 3.353546 2.058507 35 H 4.440149 4.970769 6.909372 2.513881 5.196015 36 H 4.847509 3.932891 5.437569 3.114876 5.126048 37 H 3.965919 4.664070 7.073650 3.837108 5.918696 38 H 5.100159 4.559108 6.333983 0.973964 2.529178 39 H 6.395385 4.494895 4.500793 2.337101 3.884983 40 H 6.946318 2.579163 2.610916 5.840204 5.013814 41 H 8.316085 5.198283 2.598656 4.765831 5.407343 42 H 5.630738 2.981919 5.763886 4.856020 2.131018 43 H 2.444739 6.810232 11.093137 6.064206 6.584000 44 H 7.886950 6.051289 6.604044 4.670769 3.130452 45 H 4.407689 8.659327 12.625730 6.927543 7.892056 46 H 4.925533 7.569645 10.207060 4.164231 6.497752 47 H 6.759201 10.856046 14.510345 8.455917 9.719133 48 H 7.127218 10.028919 12.480149 6.406668 8.643135 6 7 8 9 10 6 N 0.000000 7 N 5.278615 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619680 11.135575 13.275917 0.000000 10 C 3.257052 2.981433 4.402369 10.464478 0.000000 11 C 2.489190 4.477513 5.835596 10.055904 1.558427 12 C 3.652324 2.430931 3.608276 10.591467 1.545994 13 C 4.679384 3.327899 4.134501 11.881992 1.529524 14 C 2.976088 5.405381 6.876975 10.040333 2.541310 15 C 1.300759 4.945012 6.487368 8.877805 2.539051 16 C 5.547014 4.134707 4.248641 12.988956 2.566929 17 C 5.484113 3.634067 4.472936 12.254989 2.548076 18 C 1.377707 6.113935 7.898170 6.863908 4.426150 19 C 6.871680 5.021773 4.692797 14.276930 3.859007 20 C 6.819273 4.605891 4.897920 13.599456 3.841158 21 C 6.169117 2.211219 1.324735 12.714511 3.513283 22 C 2.318429 6.444457 7.930317 7.766711 4.747158 23 C 7.395596 5.195046 4.981772 14.530046 4.325591 24 C 2.451993 6.931050 8.879271 5.400050 5.563462 25 C 6.589831 1.328039 1.355423 12.326833 4.068480 26 C 3.742156 7.996959 9.859461 4.835611 6.806836 27 C 2.835486 6.962509 9.083649 4.836940 5.711496 28 C 4.878230 8.938115 10.892127 3.515159 7.933167 29 C 4.220057 8.021809 10.192459 3.515361 7.011792 30 C 5.078022 8.957034 11.053326 2.593033 8.031027 31 C 6.468524 10.128958 12.255565 1.169291 9.356524 32 H 3.324232 4.946408 5.916414 10.937593 2.137855 33 H 3.100754 2.718155 4.223939 9.635438 2.160940 34 H 4.053850 3.308714 3.924474 11.180990 2.202421 35 H 2.748632 5.342100 7.080084 9.266504 2.814870 36 H 4.022579 5.496110 6.755477 11.010351 2.758400 37 H 3.185463 6.415695 7.838252 10.018375 3.494471 38 H 3.844707 2.038047 4.126839 9.888470 1.933413 39 H 5.241816 3.565568 4.840798 11.544952 2.714131 40 H 7.613263 5.831115 5.189062 15.121821 4.720515 41 H 7.551185 5.205932 5.525511 13.997117 4.713092 42 H 6.470544 3.238572 2.155399 13.265280 3.897934 43 H 3.361379 7.264346 8.651089 7.726496 5.755021 44 H 7.319442 2.102247 2.148005 12.589137 4.909543 45 H 4.100725 8.255842 9.950432 5.638980 7.042301 46 H 2.457602 6.352065 8.514411 5.656302 4.991682 47 H 5.844515 9.815861 11.702750 3.496019 8.886752 48 H 4.851997 8.294276 10.526024 3.496104 7.386417 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500957 17 C 3.558520 3.649700 1.396586 3.588755 4.893768 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807437 2.440928 4.651968 6.153350 21 C 4.798409 2.532521 3.406630 5.984236 5.406085 22 C 3.907445 4.479524 6.147690 4.791784 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629300 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016706 6.503671 6.179399 26 C 6.159634 6.681902 8.310137 6.608629 4.722099 27 C 5.223539 6.024150 7.124950 5.282940 4.129372 28 C 7.354531 7.856888 9.433625 7.668507 5.972019 29 C 6.587099 7.303731 8.403609 6.555111 5.513702 30 C 7.547082 8.138799 9.484077 7.653672 6.311991 31 C 8.918645 9.476167 10.789511 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895445 4.204901 3.047691 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228696 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895141 2.130899 3.585316 4.907082 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617772 5.720846 3.426245 5.351355 7.005324 42 H 4.940579 2.866759 3.709314 6.205280 5.546319 43 H 4.943032 5.331660 7.141330 5.843194 3.496206 44 H 6.457934 4.455187 4.811633 7.233167 7.034610 45 H 6.338192 6.753956 8.535225 6.950269 4.843799 46 H 4.576506 5.518781 6.321867 4.472750 3.728925 47 H 8.292500 8.711060 10.397977 8.663966 6.866719 48 H 7.056636 7.811187 8.691435 6.854523 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398250 4.132819 6.915237 4.112022 4.747399 22 C 6.644243 7.238613 1.376670 8.005043 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779128 1.463986 9.284299 9.147339 25 C 4.561356 4.133157 7.410138 5.151626 4.764446 26 C 9.121613 9.109678 2.503675 10.488020 10.479498 27 C 8.189520 7.618620 2.481668 9.477542 8.978170 28 C 10.332906 10.122517 3.772718 11.688858 11.501403 29 C 9.516753 8.798191 3.758763 10.787557 10.145730 30 C 10.519777 9.991706 4.270894 11.834502 11.358793 31 C 11.868970 11.216732 5.694624 13.168423 12.572304 32 H 2.771008 3.854335 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202041 4.712422 4.239624 5.204924 35 H 4.546918 3.780460 4.080558 5.564569 4.938328 36 H 3.360266 2.960921 5.333394 4.143556 3.810360 37 H 4.562563 4.593470 4.286897 5.526245 5.547662 38 H 3.975308 2.859803 4.931766 5.023496 4.171706 39 H 3.352227 1.084794 6.559273 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304547 4.625575 7.149604 3.949615 5.126901 43 H 7.556702 8.270395 2.221127 8.909117 9.537270 44 H 5.442339 4.662470 8.145648 5.907557 5.177380 45 H 9.206435 9.464180 2.733837 10.581698 10.814143 46 H 7.460299 6.697832 2.672942 8.696700 8.036796 47 H 11.246466 11.135029 4.648315 12.614026 12.515307 48 H 9.887333 8.919500 4.628504 11.099320 10.227205 21 22 23 24 25 21 C 0.000000 22 C 6.822456 0.000000 23 C 4.715852 8.826915 0.000000 24 C 8.015675 2.532543 9.799258 0.000000 25 C 2.087027 7.661842 5.218808 8.234156 0.000000 26 C 8.981411 3.011713 11.080043 1.404342 9.261859 27 C 8.359413 3.777738 9.799743 1.403848 8.266743 28 C 10.103777 4.394477 12.196943 2.426249 10.189305 29 C 9.553226 4.954471 11.041510 2.426297 9.290078 30 C 10.372543 5.211439 12.188590 2.807018 10.209941 31 C 11.645183 6.610795 13.462792 4.230759 11.347709 32 H 4.770003 4.221318 4.859739 5.680580 5.927199 33 H 3.262626 3.774061 6.107616 4.757475 3.892979 34 H 2.650980 4.422583 5.192514 6.020994 4.134867 35 H 6.310532 4.895821 5.697986 4.861719 6.502511 36 H 5.952621 5.809977 4.304385 6.361606 6.444821 37 H 6.866545 4.715935 5.935544 5.297397 7.529011 38 H 3.742339 5.586285 5.068581 5.674460 3.229593 39 H 4.618486 7.203054 3.374069 7.385816 4.196533 40 H 4.577171 8.523345 2.162685 10.010632 5.859957 41 H 5.573529 9.382947 2.144536 9.808625 5.262129 42 H 1.081447 6.861784 4.813636 8.359140 3.148170 43 H 7.536197 1.080725 9.794390 2.938618 8.438116 44 H 3.131458 8.505934 5.763082 8.844123 1.080972 45 H 8.996208 2.704569 11.294486 2.164001 9.484790 46 H 7.834336 4.049564 8.919984 2.147520 7.655876 47 H 10.903349 5.051732 13.173589 3.409847 11.039535 48 H 9.984770 5.899787 11.222007 3.410148 9.529502 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714932 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137279 8.069458 7.515551 8.390461 33 H 5.741070 5.209326 6.884898 6.446807 7.200028 34 H 6.968995 6.610283 8.231664 7.929717 8.666337 35 H 6.237941 4.591996 7.165649 5.782390 6.978710 36 H 7.689026 6.282071 8.735390 7.520618 8.669846 37 H 6.525640 5.380232 7.588821 6.625059 7.640024 38 H 6.927722 5.477777 7.828272 6.573588 7.680968 39 H 8.745042 7.051308 9.651851 8.141079 9.390682 40 H 11.157763 10.306811 12.405431 11.642960 12.637149 41 H 11.167970 9.505734 12.116074 10.595909 11.863545 42 H 9.267104 8.844331 10.465038 10.091674 10.850359 43 H 2.895434 4.318185 4.228778 5.310942 5.282413 44 H 9.871574 8.744910 10.700544 9.666172 10.613154 45 H 1.085648 3.404111 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873383 2.146849 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525652 3.316513 0.000000 34 H 10.042058 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737838 4.517161 1.773380 37 H 8.931196 2.488305 4.909997 4.843103 1.770721 38 H 8.867180 4.030567 2.555720 3.492005 3.459659 39 H 10.549097 4.303486 4.500032 4.654179 3.452650 40 H 13.996526 4.535662 6.139005 4.710073 6.449230 41 H 13.014379 5.802454 6.568517 6.208112 5.489296 42 H 12.167154 4.674467 3.657795 2.545815 6.692555 43 H 6.610311 5.158103 4.583009 5.177587 5.960975 44 H 11.668110 6.869326 4.780867 5.186826 7.116733 45 H 4.580516 6.830770 5.825718 6.881539 6.736952 46 H 4.595248 5.571591 4.830404 6.194127 3.668970 47 H 2.673511 8.947457 7.715803 9.021620 8.206353 48 H 2.673172 8.046936 7.012813 8.528796 5.965379 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104051 4.639254 2.387842 0.000000 40 H 4.960543 6.192838 5.999590 4.952950 0.000000 41 H 4.473538 6.240568 4.724705 2.500611 4.299698 42 H 6.162543 6.978823 4.552290 5.275181 4.177128 43 H 6.856770 5.698228 6.559155 8.254744 9.361436 44 H 7.136285 8.290828 3.751836 4.565411 6.644438 45 H 8.031271 6.813729 7.362326 9.211001 11.165108 46 H 5.407514 4.681479 4.687141 6.078924 9.574616 47 H 9.740693 8.542516 8.813437 10.690446 13.293838 48 H 7.737336 6.977539 6.755367 8.162056 12.009003 41 42 43 44 45 41 H 0.000000 42 H 6.042025 0.000000 43 H 10.422133 7.509675 0.000000 44 H 5.473250 4.164447 9.284220 0.000000 45 H 11.576967 9.168740 2.217595 10.168311 0.000000 46 H 8.515166 8.369215 4.798170 8.110223 4.296964 47 H 13.152772 11.223711 4.673012 11.555630 2.455545 48 H 10.572264 10.600278 6.336224 9.806937 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935856 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831198629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3002. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3364 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3002. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1357 387. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000607 -0.000004474 -0.000002177 2 9 -0.000000424 -0.000003158 -0.000002564 3 9 0.000000432 0.000002267 -0.000003309 4 8 0.000000299 0.000001968 0.000000646 5 7 -0.000000474 -0.000001566 0.000003196 6 7 -0.000000006 -0.000000284 -0.000001129 7 7 0.000000027 0.000000184 0.000004500 8 7 -0.000000397 -0.000001758 0.000005213 9 7 0.000000508 0.000003375 0.000003450 10 6 0.000000033 0.000000076 -0.000000425 11 6 0.000000011 -0.000000485 -0.000002590 12 6 -0.000000310 -0.000001973 0.000001284 13 6 0.000000134 0.000000643 -0.000001164 14 6 0.000000352 0.000001617 -0.000004160 15 6 -0.000000251 -0.000001533 -0.000001926 16 6 -0.000000151 -0.000001003 -0.000002205 17 6 0.000000495 0.000002907 -0.000000981 18 6 -0.000000075 -0.000001693 -0.000000641 19 6 0.000000046 -0.000000478 -0.000002975 20 6 0.000000488 0.000003464 -0.000001690 21 6 -0.000000433 -0.000002718 0.000003351 22 6 -0.000000572 -0.000004020 -0.000001132 23 6 0.000000338 0.000001733 -0.000002525 24 6 -0.000000110 -0.000000644 0.000000177 25 6 -0.000000174 0.000000171 0.000005686 26 6 -0.000000520 -0.000002036 0.000000744 27 6 0.000000219 0.000001731 0.000000744 28 6 -0.000000211 -0.000001007 0.000001851 29 6 0.000000127 0.000002751 0.000001309 30 6 0.000000159 0.000001433 0.000001877 31 6 0.000000439 0.000002521 0.000002765 32 1 -0.000000171 -0.000001823 -0.000003613 33 1 -0.000000369 -0.000002110 0.000002097 34 1 -0.000000541 -0.000003583 0.000000358 35 1 0.000000524 0.000002959 -0.000003239 36 1 0.000000460 0.000002320 -0.000004704 37 1 0.000000320 0.000001161 -0.000005751 38 1 0.000000243 0.000002135 0.000002227 39 1 0.000000660 0.000004231 -0.000000258 40 1 -0.000000156 -0.000001827 -0.000003704 41 1 0.000000812 0.000005220 -0.000001485 42 1 -0.000000667 -0.000004236 0.000002404 43 1 -0.000000813 -0.000005458 -0.000000863 44 1 0.000000027 0.000001419 0.000006983 45 1 -0.000000560 -0.000003844 0.000000491 46 1 0.000000458 0.000002795 0.000000177 47 1 -0.000000292 -0.000002023 0.000002037 48 1 0.000000673 0.000004654 0.000001643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006983 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000040 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 85 DE= -4.55D-13 DEPred=-1.33D-12 R= 3.41D-01 Trust test= 3.41D-01 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 0 0 0 Eigenvalues --- 0.00107 0.00217 0.00288 0.00482 0.00538 Eigenvalues --- 0.00554 0.00987 0.01327 0.01476 0.01500 Eigenvalues --- 0.01522 0.01806 0.01905 0.02033 0.02043 Eigenvalues --- 0.02116 0.02122 0.02133 0.02158 0.02171 Eigenvalues --- 0.02176 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02284 0.02364 Eigenvalues --- 0.02392 0.02471 0.02879 0.03904 0.04083 Eigenvalues --- 0.04713 0.04905 0.05067 0.05479 0.05636 Eigenvalues --- 0.05677 0.05914 0.06277 0.06425 0.07055 Eigenvalues --- 0.07846 0.08252 0.08330 0.09300 0.12388 Eigenvalues --- 0.14622 0.15734 0.15821 0.15990 0.16000 Eigenvalues --- 0.16003 0.16005 0.16010 0.16014 0.16031 Eigenvalues --- 0.16060 0.16083 0.16134 0.16372 0.17397 Eigenvalues --- 0.17667 0.19416 0.19638 0.21277 0.21997 Eigenvalues --- 0.22562 0.23065 0.23414 0.23446 0.23841 Eigenvalues --- 0.24186 0.24321 0.24720 0.24952 0.24995 Eigenvalues --- 0.25103 0.25280 0.25771 0.26050 0.27257 Eigenvalues --- 0.27502 0.28839 0.29448 0.30367 0.31043 Eigenvalues --- 0.32313 0.33279 0.33817 0.34357 0.34418 Eigenvalues --- 0.34514 0.34558 0.34655 0.34821 0.35348 Eigenvalues --- 0.35384 0.35482 0.35516 0.35569 0.35658 Eigenvalues --- 0.35691 0.35805 0.35993 0.36075 0.36680 Eigenvalues --- 0.37000 0.41614 0.42266 0.42564 0.43012 Eigenvalues --- 0.43296 0.44109 0.45236 0.45353 0.45828 Eigenvalues --- 0.46765 0.47113 0.47257 0.47371 0.47764 Eigenvalues --- 0.48012 0.48329 0.49765 0.50474 0.51147 Eigenvalues --- 0.52215 0.53582 0.54767 0.55542 0.58966 Eigenvalues --- 0.62533 0.63166 1.22739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.01954353D-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= 1.07146637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001213 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 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3.14012 D102 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D103 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D106 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D113 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D114 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.552128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463332 2.590222 2 9 0 -3.559237 -1.032239 1.725579 3 9 0 -6.951384 -0.992167 -1.509288 4 8 0 -0.808942 0.390012 -1.203142 5 7 0 -2.248181 1.997367 0.860096 6 7 0 1.598801 -1.026099 0.197809 7 7 0 -2.025977 2.787795 -0.225276 8 7 0 -3.928464 3.412567 0.843228 9 7 0 8.788625 0.601329 -1.730259 10 6 0 -1.522583 -0.148612 -0.111015 11 6 0 -0.843423 -1.504851 0.246832 12 6 0 -1.420193 0.829670 1.081704 13 6 0 -2.986390 -0.387952 -0.484413 14 6 0 -0.758663 -2.413163 -0.975011 15 6 0 0.514968 -1.314129 0.856837 16 6 0 -3.938973 -0.816876 0.439990 17 6 0 -3.441782 -0.172457 -1.786961 18 6 0 2.686995 -0.897977 1.032971 19 6 0 -5.272551 -1.026810 0.130729 20 6 0 -4.769496 -0.370992 -2.151258 21 6 0 -3.388889 2.375582 1.466481 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796055 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062774 3.616442 -0.179605 26 6 0 5.137466 -0.439732 1.264466 27 6 0 4.124791 -0.398472 -0.927109 28 6 0 6.368047 -0.137389 0.709300 29 6 0 5.351213 -0.096018 -1.494300 30 6 0 6.486148 0.037157 -0.679483 31 6 0 7.750337 0.347186 -1.256326 32 1 0 -1.484368 -1.973051 1.002712 33 1 0 -0.378955 1.148512 1.184842 34 1 0 -1.743000 0.371846 2.017646 35 1 0 -0.114835 -1.967036 -1.734306 36 1 0 -1.749478 -2.572388 -1.408166 37 1 0 -0.344341 -3.385410 -0.699417 38 1 0 -1.062431 1.327941 -1.271246 39 1 0 -2.720117 0.155201 -2.527648 40 1 0 -5.976212 -1.355163 0.885321 41 1 0 -5.111551 -0.201554 -3.165476 42 1 0 -3.769936 1.876579 2.347008 43 1 0 3.086804 -1.061548 3.211687 44 1 0 -3.185823 4.400342 -0.913676 45 1 0 5.065969 -0.571305 2.339737 46 1 0 3.243806 -0.501686 -1.551121 47 1 0 7.244010 -0.034479 1.340909 48 1 0 5.441030 0.039093 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898923 3.412688 6.055692 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937534 7 N 5.808850 4.555149 6.340066 2.861251 1.360949 8 N 6.984104 4.546556 5.837299 4.801550 2.196913 9 N 9.350947 12.925984 15.822008 9.614354 11.422344 10 C 3.771018 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503229 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128360 6.376086 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983346 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285949 9.968466 4.345193 5.724410 19 C 6.526275 2.340731 2.347198 4.869333 4.338713 20 C 7.363040 4.114832 2.357672 4.142950 4.586328 21 C 5.760770 3.421900 5.734833 4.210166 1.346093 22 C 1.710956 6.007357 10.135955 5.034489 5.795258 23 C 7.475526 3.595616 1.343515 4.997510 4.861244 24 C 3.976589 7.673168 11.129759 5.174542 6.764822 25 C 6.932885 5.048409 6.174838 4.066600 2.089484 26 C 4.689985 8.729051 12.415281 6.491328 7.787859 27 C 4.984894 8.153693 11.107343 5.003961 7.039099 28 C 6.064859 10.019209 13.529968 7.446124 8.878024 29 C 6.297766 9.520518 12.335202 6.186155 8.226557 30 C 6.765228 10.384493 13.502420 7.322367 9.083018 31 C 8.184376 11.777141 14.764771 8.559552 10.352425 32 H 2.793324 2.390135 6.095946 3.302432 4.045734 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153494 2.314190 6.436386 3.353546 2.058506 35 H 4.440151 4.970770 6.909371 2.513881 5.196015 36 H 4.847509 3.932893 5.437569 3.114876 5.126048 37 H 3.965922 4.664072 7.073650 3.837108 5.918696 38 H 5.100157 4.559106 6.333982 0.973964 2.529180 39 H 6.395383 4.494895 4.500793 2.337101 3.884985 40 H 6.946317 2.579163 2.610916 5.840204 5.013811 41 H 8.316083 5.198283 2.598656 4.765831 5.407344 42 H 5.630733 2.981911 5.763882 4.856020 2.131017 43 H 2.444739 6.810231 11.093135 6.064205 6.583996 44 H 7.886947 6.051284 6.604041 4.670770 3.130451 45 H 4.407689 8.659320 12.625724 6.927533 7.892034 46 H 4.925533 7.569653 10.207067 4.164251 6.497781 47 H 6.759200 10.856041 14.510341 8.455911 9.719118 48 H 7.127218 10.028925 12.480157 6.406682 8.643160 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619681 11.135584 13.275928 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835595 10.055905 1.558427 12 C 3.652325 2.430931 3.608275 10.591471 1.545994 13 C 4.679385 3.327899 4.134499 11.881995 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541310 15 C 1.300759 4.945013 6.487367 8.877806 2.539051 16 C 5.547015 4.134705 4.248635 12.988959 2.566929 17 C 5.484114 3.634069 4.472936 12.254992 2.548076 18 C 1.377707 6.113935 7.898170 6.863909 4.426149 19 C 6.871680 5.021771 4.692791 14.276932 3.859007 20 C 6.819274 4.605892 4.897918 13.599459 3.841158 21 C 6.169118 2.211219 1.324735 12.714518 3.513282 22 C 2.318429 6.444455 7.930314 7.766712 4.747156 23 C 7.395596 5.195045 4.981767 14.530048 4.325591 24 C 2.451993 6.931053 8.879273 5.400051 5.563462 25 C 6.589833 1.328040 1.355423 12.326844 4.068480 26 C 3.742156 7.996948 9.859449 4.835612 6.806831 27 C 2.835486 6.962529 9.083668 4.836941 5.711504 28 C 4.878230 8.938108 10.892119 3.515160 7.933163 29 C 4.220057 8.021829 10.192479 3.515362 7.011798 30 C 5.078022 8.957041 11.053333 2.593033 8.031029 31 C 6.468525 10.128966 12.255574 1.169291 9.356527 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100755 2.718155 4.223940 9.635442 2.160940 34 H 4.053849 3.308713 3.924474 11.180992 2.202421 35 H 2.748633 5.342102 7.080083 9.266505 2.814870 36 H 4.022579 5.496111 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844709 2.038050 4.126840 9.888477 1.933413 39 H 5.241817 3.565571 4.840800 11.544955 2.714131 40 H 7.613263 5.831112 5.189055 15.121822 4.720514 41 H 7.551185 5.205934 5.525511 13.997120 4.713092 42 H 6.470544 3.238572 2.155398 13.265286 3.897932 43 H 3.361379 7.264344 8.651086 7.726496 5.755019 44 H 7.319445 2.102247 2.148005 12.589150 4.909543 45 H 4.100725 8.255819 9.950407 5.638981 7.042291 46 H 2.457602 6.352099 8.514443 5.656302 4.991696 47 H 5.844515 9.815845 11.702734 3.496020 8.886746 48 H 4.851997 8.294307 10.526055 3.496104 7.386427 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456023 5.894903 4.266187 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738198 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406628 5.984234 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629300 7.047411 5.294138 3.579479 25 C 5.597768 3.472041 4.016704 6.503671 6.179400 26 C 6.159634 6.681892 8.310133 6.608633 4.722099 27 C 5.223539 6.024161 7.124956 5.282935 4.129372 28 C 7.354531 7.856881 9.433622 7.668511 5.972019 29 C 6.587099 7.303742 8.403614 6.555106 5.513702 30 C 7.547082 8.138801 9.484078 7.653672 6.311992 31 C 8.918645 9.476171 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641997 2.152147 2.110167 33 H 2.852355 1.093836 3.456277 4.182664 2.640319 34 H 2.732583 1.090777 2.895446 4.204901 3.047689 35 H 2.160871 4.177970 3.507359 1.090905 2.745353 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738381 3.895142 2.130899 3.585314 4.907082 40 H 5.174514 5.056615 3.427929 5.639416 6.491372 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940576 2.866758 3.709311 6.205277 5.546317 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233168 7.034611 45 H 6.338191 6.753938 8.535217 6.950276 4.843799 46 H 4.576507 5.518801 6.321878 4.472741 3.728925 47 H 8.292500 8.711048 10.397972 8.663971 6.866719 48 H 7.056636 7.811203 8.691445 6.854516 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398245 4.132818 6.915236 4.112017 4.747398 22 C 6.644241 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147339 25 C 4.561352 4.133158 7.410139 5.151622 4.764446 26 C 9.121609 9.109674 2.503675 10.488016 10.479494 27 C 8.189525 7.618626 2.481668 9.477546 8.978176 28 C 10.332904 10.122515 3.772718 11.688856 11.501401 29 C 9.516758 8.798197 3.758763 10.787561 10.145736 30 C 10.519778 9.991709 4.270894 11.834503 11.358795 31 C 11.868972 11.216735 5.694624 13.168425 12.572307 32 H 2.771008 3.854334 4.307780 4.000758 4.827648 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953702 4.202042 4.712419 4.239625 5.204925 35 H 4.546918 3.780459 4.080559 5.564569 4.938327 36 H 3.360267 2.960920 5.333394 4.143556 3.810359 37 H 4.562564 4.593469 4.286898 5.526246 5.547661 38 H 3.975307 2.859802 4.931767 5.023494 4.171705 39 H 3.352227 1.084794 6.559273 3.870277 2.149071 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304541 4.625574 7.149603 3.949609 5.126899 43 H 7.556700 8.270394 2.221127 8.909115 9.537269 44 H 5.442335 4.662471 8.145649 5.907553 5.177380 45 H 9.206429 9.464172 2.733837 10.581692 10.814136 46 H 7.460307 6.697843 2.672942 8.696707 8.036806 47 H 11.246462 11.135024 4.648315 12.614022 12.515302 48 H 9.887341 8.919511 4.628504 11.099327 10.227214 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715849 8.826914 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661839 5.218806 8.234159 0.000000 26 C 8.981400 3.011713 11.080040 1.404342 9.261848 27 C 8.359428 3.777738 9.799748 1.403848 8.266764 28 C 10.103769 4.394477 12.196941 2.426249 10.189297 29 C 9.553242 4.954470 11.041514 2.426297 9.290100 30 C 10.372548 5.211439 12.188592 2.807018 10.209949 31 C 11.645189 6.610796 13.462795 4.230760 11.347719 32 H 4.770000 4.221318 4.859739 5.680580 5.927198 33 H 3.262626 3.774058 6.107616 4.757475 3.892978 34 H 2.650980 4.422579 5.192515 6.020992 4.134866 35 H 6.310531 4.895822 5.697985 4.861720 6.502512 36 H 5.952619 5.809977 4.304385 6.361607 6.444821 37 H 6.866543 4.715936 5.935544 5.297396 7.529011 38 H 3.742340 5.586284 5.068580 5.674461 3.229595 39 H 4.618487 7.203053 3.374069 7.385817 4.196535 40 H 4.577165 8.523344 2.162685 10.010632 5.859952 41 H 5.573529 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861780 4.813633 8.359140 3.148169 43 H 7.536194 1.080725 9.794389 2.938618 8.438114 44 H 3.131458 8.505932 5.763080 8.844126 1.080972 45 H 8.996185 2.704569 11.294480 2.164001 9.484765 46 H 7.834363 4.049564 8.919992 2.147520 7.655912 47 H 10.903335 5.051731 13.173585 3.409847 11.039519 48 H 9.984795 5.899787 11.222015 3.410148 9.529536 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741059 5.209340 6.884890 6.446819 7.200031 34 H 6.968985 6.610291 8.231657 7.929724 8.666337 35 H 6.237945 4.591992 7.165653 5.782387 6.978711 36 H 7.689030 6.282067 8.735393 7.520614 8.669846 37 H 6.525647 5.380222 7.588826 6.625050 7.640022 38 H 6.927715 5.477792 7.828267 6.573603 7.680973 39 H 8.745038 7.051315 9.651848 8.141087 9.390684 40 H 11.157760 10.306814 12.405429 11.642963 12.637150 41 H 11.167967 9.505740 12.116072 10.595915 11.863548 42 H 9.267093 8.844344 10.465030 10.091687 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871563 8.744934 10.700536 9.666197 10.613163 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525656 3.316514 0.000000 34 H 10.042059 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711521 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867186 4.030567 2.555720 3.492005 3.459659 39 H 10.549100 4.303485 4.500032 4.654180 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014382 5.802453 6.568517 6.208114 5.489294 42 H 12.167159 4.674463 3.657795 2.545815 6.692553 43 H 6.610311 5.158102 4.583007 5.177583 5.960977 44 H 11.668122 6.869325 4.780866 5.186826 7.116734 45 H 4.580516 6.830771 5.825697 6.881521 6.736959 46 H 4.595249 5.571589 4.830429 6.194142 3.668961 47 H 2.673512 8.947458 7.715790 9.021608 8.206358 48 H 2.673172 8.046934 7.012832 8.528808 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104049 4.639252 2.387842 0.000000 40 H 4.960544 6.192839 5.999588 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500612 4.299698 42 H 6.162539 6.978820 4.552290 5.275181 4.177121 43 H 6.856770 5.698230 6.559154 8.254743 9.361434 44 H 7.136285 8.290829 3.751839 4.565414 6.644433 45 H 8.031278 6.813743 7.362311 9.210992 11.165102 46 H 5.407506 4.681459 4.687168 6.078937 9.574622 47 H 9.740698 8.542525 8.813427 10.690441 13.293834 48 H 7.737330 6.977524 6.755389 8.162068 12.009009 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422132 7.509671 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576960 9.168719 2.217595 10.168286 0.000000 46 H 8.515176 8.369237 4.798170 8.110261 4.296964 47 H 13.152768 11.223697 4.673012 11.555613 2.455545 48 H 10.572274 10.600299 6.336224 9.806975 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935859 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4832076658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2036. 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 3.66D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3355 2800. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000612 -0.000004501 -0.000002103 2 9 -0.000000394 -0.000003212 -0.000002435 3 9 0.000000426 0.000002267 -0.000003297 4 8 0.000000254 0.000002071 0.000000688 5 7 -0.000000199 -0.000001644 0.000002974 6 7 -0.000000035 -0.000000344 -0.000001173 7 7 -0.000000196 0.000000327 0.000004548 8 7 -0.000000391 -0.000001616 0.000005041 9 7 0.000000292 0.000003320 0.000003575 10 6 0.000000035 0.000000092 -0.000000449 11 6 -0.000000015 -0.000000522 -0.000002642 12 6 -0.000000359 -0.000001963 0.000001281 13 6 0.000000127 0.000000691 -0.000001302 14 6 0.000000346 0.000001610 -0.000004180 15 6 -0.000000105 -0.000001452 -0.000001965 16 6 -0.000000052 -0.000000956 -0.000002251 17 6 0.000000418 0.000002904 -0.000000989 18 6 -0.000000359 -0.000001702 -0.000000664 19 6 -0.000000043 -0.000000512 -0.000002914 20 6 0.000000613 0.000003478 -0.000001642 21 6 -0.000000529 -0.000002790 0.000003549 22 6 -0.000000567 -0.000004033 -0.000001031 23 6 0.000000322 0.000001764 -0.000002722 24 6 -0.000000099 -0.000000664 0.000000276 25 6 -0.000000011 0.000000123 0.000005575 26 6 -0.000000212 -0.000001963 0.000000786 27 6 0.000000252 0.000001754 0.000000466 28 6 -0.000000192 -0.000000968 0.000001564 29 6 0.000000446 0.000002788 0.000001433 30 6 0.000000085 0.000001409 0.000002015 31 6 0.000000442 0.000002526 0.000002703 32 1 -0.000000190 -0.000001853 -0.000003578 33 1 -0.000000377 -0.000002103 0.000002087 34 1 -0.000000544 -0.000003631 0.000000428 35 1 0.000000524 0.000002962 -0.000003225 36 1 0.000000477 0.000002325 -0.000004697 37 1 0.000000322 0.000001156 -0.000005744 38 1 0.000000280 0.000002091 0.000002227 39 1 0.000000615 0.000004205 -0.000000202 40 1 -0.000000192 -0.000001845 -0.000003663 41 1 0.000000815 0.000005210 -0.000001447 42 1 -0.000000726 -0.000004291 0.000002546 43 1 -0.000000772 -0.000005459 -0.000000827 44 1 0.000000015 0.000001408 0.000007006 45 1 -0.000000603 -0.000003875 0.000000539 46 1 0.000000386 0.000002800 0.000000168 47 1 -0.000000367 -0.000002039 0.000001993 48 1 0.000000649 0.000004659 0.000001672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007006 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000026 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 86 DE= 2.73D-11 DEPred=-1.55D-12 R=-1.76D+01 Trust test=-1.76D+01 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -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 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00218 0.00288 0.00482 0.00536 Eigenvalues --- 0.00550 0.00988 0.01326 0.01476 0.01501 Eigenvalues --- 0.01521 0.01806 0.01905 0.02033 0.02043 Eigenvalues --- 0.02116 0.02123 0.02132 0.02158 0.02171 Eigenvalues --- 0.02177 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02284 0.02361 Eigenvalues --- 0.02392 0.02471 0.02881 0.03903 0.04082 Eigenvalues --- 0.04716 0.04908 0.05065 0.05479 0.05636 Eigenvalues --- 0.05677 0.05914 0.06273 0.06430 0.07055 Eigenvalues --- 0.07852 0.08249 0.08331 0.09300 0.12388 Eigenvalues --- 0.14644 0.15733 0.15814 0.15990 0.16000 Eigenvalues --- 0.16004 0.16005 0.16010 0.16014 0.16030 Eigenvalues --- 0.16060 0.16083 0.16136 0.16371 0.17403 Eigenvalues --- 0.17670 0.19405 0.19632 0.21244 0.22001 Eigenvalues --- 0.22560 0.23067 0.23413 0.23450 0.23837 Eigenvalues --- 0.24192 0.24320 0.24719 0.24951 0.24995 Eigenvalues --- 0.25099 0.25281 0.25782 0.26052 0.27229 Eigenvalues --- 0.27494 0.28877 0.29461 0.30372 0.31050 Eigenvalues --- 0.32315 0.33273 0.33824 0.34362 0.34414 Eigenvalues --- 0.34514 0.34559 0.34653 0.34823 0.35351 Eigenvalues --- 0.35384 0.35485 0.35519 0.35570 0.35658 Eigenvalues --- 0.35694 0.35824 0.36006 0.36079 0.36675 Eigenvalues --- 0.37008 0.41627 0.42268 0.42542 0.42998 Eigenvalues --- 0.43300 0.44121 0.45204 0.45351 0.45863 Eigenvalues --- 0.46767 0.47104 0.47252 0.47381 0.47757 Eigenvalues --- 0.48004 0.48336 0.49780 0.50425 0.51146 Eigenvalues --- 0.52208 0.53589 0.54770 0.55555 0.58959 Eigenvalues --- 0.62554 0.63188 1.22823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.98143823D-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= 1.07384854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000520 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 -0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 -0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A22 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A26 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11251 -0.00000 0.00000 0.00000 0.00000 2.11251 A29 2.02955 -0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A32 1.92747 -0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.98678 0.00000 0.00000 0.00000 0.00000 1.98678 A37 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 -0.00000 0.00000 -0.00000 -0.00000 2.04509 A41 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A42 2.13349 0.00000 0.00000 0.00000 0.00000 2.13349 A43 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 0.00000 0.00000 0.00000 0.00000 2.00094 A46 2.08128 -0.00000 0.00000 -0.00000 -0.00000 2.08128 A47 2.20096 -0.00000 0.00000 -0.00000 -0.00000 2.20096 A48 2.04563 -0.00000 0.00000 -0.00000 -0.00000 2.04563 A49 2.11310 0.00000 0.00000 -0.00000 -0.00000 2.11310 A50 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A53 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A54 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A55 2.13616 0.00000 0.00000 0.00000 0.00000 2.13616 A56 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A58 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A59 2.25044 0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A62 2.13043 -0.00000 0.00000 -0.00000 -0.00000 2.13043 A63 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A64 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A66 2.01609 -0.00000 0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 0.00000 0.00000 0.00000 0.00000 2.15176 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A71 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A72 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A73 2.07268 0.00000 0.00000 -0.00000 -0.00000 2.07268 A74 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A75 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A76 2.10057 -0.00000 0.00000 0.00000 0.00000 2.10057 A77 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 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D121 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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=-5.788584D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463332 2.590224 2 9 0 -3.559237 -1.032242 1.725580 3 9 0 -6.951384 -0.992168 -1.509289 4 8 0 -0.808942 0.390010 -1.203141 5 7 0 -2.248180 1.997367 0.860093 6 7 0 1.598801 -1.026099 0.197811 7 7 0 -2.025974 2.787794 -0.225279 8 7 0 -3.928461 3.412570 0.843222 9 7 0 8.788623 0.601333 -1.730260 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504852 0.246834 12 6 0 -1.420195 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975008 15 6 0 0.514968 -1.314129 0.856839 16 6 0 -3.938973 -0.816878 0.439991 17 6 0 -3.441783 -0.172457 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272552 -1.026812 0.130729 20 6 0 -4.769496 -0.370993 -2.151258 21 6 0 -3.388889 2.375586 1.466477 22 6 0 2.413390 -1.098334 2.367221 23 6 0 -5.663613 -0.796057 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062770 3.616442 -0.179611 26 6 0 5.137468 -0.439740 1.264465 27 6 0 4.124788 -0.398462 -0.927107 28 6 0 6.368048 -0.137396 0.709299 29 6 0 5.351210 -0.096007 -1.494299 30 6 0 6.486146 0.037159 -0.679484 31 6 0 7.750335 0.347189 -1.256328 32 1 0 -1.484368 -1.973051 1.002715 33 1 0 -0.378956 1.148511 1.184844 34 1 0 -1.743003 0.371847 2.017646 35 1 0 -0.114835 -1.967038 -1.734303 36 1 0 -1.749478 -2.572390 -1.408163 37 1 0 -0.344341 -3.385411 -0.699413 38 1 0 -1.062430 1.327940 -1.271245 39 1 0 -2.720117 0.155201 -2.527647 40 1 0 -5.976212 -1.355166 0.885320 41 1 0 -5.111551 -0.201554 -3.165476 42 1 0 -3.769937 1.876585 2.347005 43 1 0 3.086805 -1.061548 3.211688 44 1 0 -3.185817 4.400341 -0.913683 45 1 0 5.065973 -0.571322 2.339735 46 1 0 3.243801 -0.501670 -1.551118 47 1 0 7.244013 -0.034493 1.340906 48 1 0 5.441025 0.039111 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743199 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898926 3.412693 6.055693 2.985287 0.000000 6 N 2.573682 5.379542 8.719003 3.124941 4.937533 7 N 5.808851 4.555153 6.340067 2.861249 1.360949 8 N 6.984108 4.546564 5.837302 4.801549 2.196913 9 N 9.350947 12.925984 15.822007 9.614352 11.422341 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908057 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128358 6.376087 2.812893 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309871 17 C 6.201119 3.618143 3.614738 2.754825 3.624875 18 C 2.543709 6.285949 9.968466 4.345192 5.724410 19 C 6.526277 2.340731 2.347198 4.869333 4.338715 20 C 7.363042 4.114832 2.357672 4.142950 4.586327 21 C 5.760774 3.421907 5.734834 4.210166 1.346093 22 C 1.710956 6.007358 10.135956 5.034489 5.795260 23 C 7.475527 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174541 6.764821 25 C 6.932887 5.048416 6.174840 4.066598 2.089484 26 C 4.689985 8.729053 12.415282 6.491330 7.787863 27 C 4.984894 8.153691 11.107341 5.003957 7.039092 28 C 6.064859 10.019211 13.529969 7.446125 8.878026 29 C 6.297766 9.520516 12.335200 6.186151 8.226549 30 C 6.765228 10.384492 13.502419 7.322365 9.083016 31 C 8.184376 11.777140 14.764770 8.559550 10.352422 32 H 2.793325 2.390134 6.095946 3.302433 4.045736 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153499 2.314190 6.436384 3.353546 2.058507 35 H 4.440150 4.970769 6.909372 2.513881 5.196015 36 H 4.847509 3.932891 5.437569 3.114876 5.126048 37 H 3.965921 4.664070 7.073650 3.837108 5.918696 38 H 5.100157 4.559108 6.333984 0.973964 2.529178 39 H 6.395384 4.494895 4.500793 2.337101 3.884982 40 H 6.946318 2.579163 2.610916 5.840204 5.013814 41 H 8.316085 5.198283 2.598656 4.765831 5.407342 42 H 5.630738 2.981919 5.763883 4.856020 2.131018 43 H 2.444739 6.810232 11.093137 6.064205 6.583998 44 H 7.886949 6.051290 6.604044 4.670768 3.130452 45 H 4.407689 8.659324 12.625727 6.927536 7.892043 46 H 4.925533 7.569650 10.207064 4.164242 6.497768 47 H 6.759201 10.856044 14.510343 8.455913 9.719124 48 H 7.127218 10.028922 12.480153 6.406676 8.643149 6 7 8 9 10 6 N 0.000000 7 N 5.278615 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619681 11.135578 13.275921 0.000000 10 C 3.257053 2.981434 4.402368 10.464480 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652325 2.430931 3.608276 10.591470 1.545994 13 C 4.679384 3.327900 4.134500 11.881993 1.529524 14 C 2.976087 5.405381 6.876974 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547014 4.134708 4.248640 12.988958 2.566929 17 C 5.484114 3.634068 4.472934 12.254990 2.548076 18 C 1.377707 6.113934 7.898170 6.863909 4.426149 19 C 6.871680 5.021774 4.692796 14.276931 3.859007 20 C 6.819274 4.605891 4.897918 13.599457 3.841158 21 C 6.169118 2.211219 1.324735 12.714515 3.513283 22 C 2.318429 6.444455 7.930316 7.766712 4.747157 23 C 7.395596 5.195047 4.981770 14.530047 4.325591 24 C 2.451993 6.931050 8.879271 5.400050 5.563462 25 C 6.589831 1.328039 1.355423 12.326837 4.068480 26 C 3.742156 7.996951 9.859453 4.835612 6.806833 27 C 2.835486 6.962519 9.083659 4.836941 5.711500 28 C 4.878230 8.938109 10.892121 3.515160 7.933165 29 C 4.220057 8.021818 10.192469 3.515362 7.011796 30 C 5.078022 8.957036 11.053329 2.593033 8.031028 31 C 6.468525 10.128960 12.255568 1.169291 9.356526 32 H 3.324232 4.946408 5.916414 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635441 2.160940 34 H 4.053851 3.308714 3.924475 11.180993 2.202421 35 H 2.748632 5.342100 7.080083 9.266504 2.814870 36 H 4.022578 5.496111 6.755476 11.010351 2.758400 37 H 3.185462 6.415695 7.838252 10.018373 3.494471 38 H 3.844707 2.038047 4.126838 9.888472 1.933413 39 H 5.241817 3.565568 4.840796 11.544953 2.714131 40 H 7.613263 5.831116 5.189062 15.121822 4.720515 41 H 7.551185 5.205933 5.525509 13.997118 4.713092 42 H 6.470545 3.238572 2.155399 13.265285 3.897933 43 H 3.361379 7.264344 8.651089 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589141 4.909543 45 H 4.100725 8.255826 9.950417 5.638980 7.042295 46 H 2.457602 6.352083 8.514429 5.656302 4.991690 47 H 5.844515 9.815849 11.702739 3.496020 8.886748 48 H 4.851997 8.294292 10.526040 3.496104 7.386423 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176956 3.076876 1.394959 3.829455 4.500957 17 C 3.558521 3.649700 1.396586 3.588756 4.893768 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807437 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406085 22 C 3.907445 4.479523 6.147689 4.791784 2.435534 23 C 5.076752 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016706 6.503670 6.179399 26 C 6.159634 6.681897 8.310134 6.608632 4.722099 27 C 5.223539 6.024157 7.124953 5.282937 4.129372 28 C 7.354531 7.856884 9.433623 7.668509 5.972019 29 C 6.587098 7.303738 8.403612 6.555108 5.513702 30 C 7.547082 8.138801 9.484077 7.653672 6.311991 31 C 8.918645 9.476170 10.789512 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895445 4.204901 3.047691 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741317 39 H 3.738383 3.895141 2.130899 3.585316 4.907082 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617772 5.720845 3.426245 5.351356 7.005324 42 H 4.940578 2.866759 3.709313 6.205280 5.546320 43 H 4.943032 5.331659 7.141330 5.843194 3.496206 44 H 6.457934 4.455187 4.811633 7.233167 7.034610 45 H 6.338191 6.753946 8.535220 6.950273 4.843799 46 H 4.576506 5.518793 6.321874 4.472744 3.728925 47 H 8.292500 8.711053 10.397974 8.663969 6.866719 48 H 7.056636 7.811197 8.691440 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398249 4.132817 6.915237 4.112021 4.747397 22 C 6.644242 7.238613 1.376670 8.005043 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779128 1.463986 9.284299 9.147339 25 C 4.561356 4.133157 7.410137 5.151626 4.764446 26 C 9.121611 9.109675 2.503675 10.488018 10.479495 27 C 8.189523 7.618623 2.481668 9.477544 8.978173 28 C 10.332905 10.122515 3.772718 11.688857 11.501402 29 C 9.516756 8.798194 3.758763 10.787559 10.145733 30 C 10.519778 9.991707 4.270894 11.834503 11.358793 31 C 11.868972 11.216733 5.694624 13.168424 12.572305 32 H 2.771008 3.854335 4.307780 4.000758 4.827650 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202041 4.712422 4.239624 5.204924 35 H 4.546918 3.780460 4.080558 5.564568 4.938328 36 H 3.360266 2.960922 5.333394 4.143556 3.810361 37 H 4.562563 4.593471 4.286897 5.526245 5.547663 38 H 3.975308 2.859803 4.931766 5.023496 4.171706 39 H 3.352227 1.084794 6.559273 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304546 4.625573 7.149605 3.949613 5.126899 43 H 7.556701 8.270394 2.221127 8.909117 9.537270 44 H 5.442339 4.662469 8.145647 5.907558 5.177380 45 H 9.206432 9.464175 2.733837 10.581695 10.814139 46 H 7.460303 6.697838 2.672942 8.696704 8.036801 47 H 11.246464 11.135026 4.648315 12.614024 12.515304 48 H 9.887337 8.919506 4.628505 11.099323 10.227209 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715851 8.826915 0.000000 24 C 8.015676 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218808 8.234156 0.000000 26 C 8.981405 3.011713 11.080041 1.404342 9.261850 27 C 8.359422 3.777738 9.799745 1.403848 8.266753 28 C 10.103772 4.394477 12.196942 2.426249 10.189298 29 C 9.553235 4.954471 11.041512 2.426297 9.290088 30 C 10.372545 5.211439 12.188591 2.807018 10.209943 31 C 11.645186 6.610796 13.462793 4.230760 11.347712 32 H 4.770002 4.221318 4.859740 5.680580 5.927199 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422583 5.192513 6.020995 4.134867 35 H 6.310531 4.895821 5.697985 4.861719 6.502511 36 H 5.952620 5.809977 4.304385 6.361606 6.444821 37 H 6.866545 4.715935 5.935544 5.297396 7.529010 38 H 3.742338 5.586283 5.068581 5.674459 3.229593 39 H 4.618484 7.203053 3.374069 7.385816 4.196531 40 H 4.577171 8.523345 2.162685 10.010632 5.859958 41 H 5.573527 9.382947 2.144536 9.808625 5.262128 42 H 1.081447 6.861784 4.813634 8.359141 3.148170 43 H 7.536197 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505932 5.763083 8.844122 1.080972 45 H 8.996195 2.704569 11.294483 2.164001 9.484773 46 H 7.834351 4.049564 8.919988 2.147520 7.655895 47 H 10.903341 5.051732 13.173587 3.409847 11.039523 48 H 9.984784 5.899787 11.222011 3.410148 9.529519 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741064 5.209335 6.884894 6.446815 7.200031 34 H 6.968991 6.610289 8.231662 7.929723 8.666339 35 H 6.237943 4.591993 7.165651 5.782387 6.978710 36 H 7.689028 6.282068 8.735392 7.520615 8.669845 37 H 6.525644 5.380225 7.588824 6.625053 7.640022 38 H 6.927716 5.477785 7.828267 6.573595 7.680970 39 H 8.745039 7.051312 9.651848 8.141083 9.390682 40 H 11.157761 10.306812 12.405430 11.642962 12.637149 41 H 11.167968 9.505737 12.116072 10.595912 11.863546 42 H 9.267099 8.844339 10.465034 10.091682 10.850362 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871565 8.744921 10.700536 9.666183 10.613156 45 H 1.085648 3.404111 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525655 3.316513 0.000000 34 H 10.042061 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867182 4.030567 2.555719 3.492005 3.459659 39 H 10.549098 4.303486 4.500032 4.654179 3.452650 40 H 13.996527 4.535662 6.139005 4.710073 6.449229 41 H 13.014380 5.802454 6.568517 6.208112 5.489296 42 H 12.167157 4.674467 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583007 5.177587 5.960976 44 H 11.668113 6.869326 4.780867 5.186827 7.116732 45 H 4.580516 6.830771 5.825706 6.881531 6.736956 46 H 4.595249 5.571590 4.830420 6.194137 3.668964 47 H 2.673512 8.947458 7.715795 9.021615 8.206355 48 H 2.673172 8.046935 7.012826 8.528805 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104052 4.639255 2.387842 0.000000 40 H 4.960543 6.192838 5.999590 4.952950 0.000000 41 H 4.473539 6.240569 4.724706 2.500611 4.299698 42 H 6.162542 6.978823 4.552289 5.275179 4.177126 43 H 6.856770 5.698229 6.559153 8.254743 9.361436 44 H 7.136285 8.290828 3.751836 4.565410 6.644439 45 H 8.031275 6.813737 7.362316 9.210995 11.165105 46 H 5.407509 4.681467 4.687156 6.078932 9.574619 47 H 9.740696 8.542521 8.813429 10.690442 13.293836 48 H 7.737332 6.977530 6.755378 8.162062 12.009006 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422133 7.509675 0.000000 44 H 5.473249 4.164447 9.284218 0.000000 45 H 11.576963 9.168730 2.217595 10.168294 0.000000 46 H 8.515171 8.369228 4.798170 8.110242 4.296964 47 H 13.152769 11.223704 4.673012 11.555616 2.455545 48 H 10.572269 10.600291 6.336224 9.806956 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4830915414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3146. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3146. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2872 1264. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000622 -0.000004475 -0.000002148 2 9 -0.000000413 -0.000003168 -0.000002516 3 9 0.000000420 0.000002261 -0.000003307 4 8 0.000000297 0.000001956 0.000000655 5 7 -0.000000336 -0.000001617 0.000003104 6 7 0.000000008 -0.000000269 -0.000001157 7 7 -0.000000024 0.000000238 0.000004473 8 7 -0.000000372 -0.000001681 0.000005097 9 7 0.000000445 0.000003365 0.000003481 10 6 0.000000032 0.000000075 -0.000000451 11 6 -0.000000020 -0.000000481 -0.000002625 12 6 -0.000000304 -0.000001990 0.000001274 13 6 0.000000141 0.000000662 -0.000001231 14 6 0.000000349 0.000001622 -0.000004165 15 6 -0.000000188 -0.000001527 -0.000001913 16 6 -0.000000102 -0.000000985 -0.000002215 17 6 0.000000472 0.000002896 -0.000000976 18 6 -0.000000219 -0.000001724 -0.000000671 19 6 0.000000013 -0.000000498 -0.000002935 20 6 0.000000537 0.000003471 -0.000001671 21 6 -0.000000521 -0.000002656 0.000003381 22 6 -0.000000567 -0.000004021 -0.000001088 23 6 0.000000338 0.000001759 -0.000002610 24 6 -0.000000098 -0.000000648 0.000000226 25 6 -0.000000201 0.000000112 0.000005795 26 6 -0.000000323 -0.000002006 0.000000752 27 6 0.000000252 0.000001761 0.000000602 28 6 -0.000000173 -0.000000983 0.000001547 29 6 0.000000416 0.000002808 0.000001443 30 6 0.000000196 0.000001439 0.000001917 31 6 0.000000174 0.000002448 0.000002881 32 1 -0.000000179 -0.000001834 -0.000003600 33 1 -0.000000348 -0.000002103 0.000002102 34 1 -0.000000558 -0.000003591 0.000000385 35 1 0.000000524 0.000002961 -0.000003232 36 1 0.000000457 0.000002322 -0.000004705 37 1 0.000000320 0.000001160 -0.000005745 38 1 0.000000238 0.000002136 0.000002235 39 1 0.000000644 0.000004223 -0.000000240 40 1 -0.000000173 -0.000001834 -0.000003691 41 1 0.000000814 0.000005216 -0.000001467 42 1 -0.000000688 -0.000004269 0.000002454 43 1 -0.000000796 -0.000005457 -0.000000842 44 1 0.000000037 0.000001383 0.000007010 45 1 -0.000000592 -0.000003854 0.000000518 46 1 0.000000414 0.000002785 0.000000173 47 1 -0.000000366 -0.000002030 0.000002012 48 1 0.000000643 0.000004641 0.000001684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007010 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000017 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 87 Trust test= 0.00D+00 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -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 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00217 0.00289 0.00482 0.00538 Eigenvalues --- 0.00552 0.00987 0.01327 0.01476 0.01501 Eigenvalues --- 0.01521 0.01806 0.01905 0.02033 0.02043 Eigenvalues --- 0.02116 0.02122 0.02133 0.02158 0.02171 Eigenvalues --- 0.02177 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02284 0.02365 Eigenvalues --- 0.02392 0.02471 0.02880 0.03904 0.04086 Eigenvalues --- 0.04718 0.04908 0.05067 0.05480 0.05636 Eigenvalues --- 0.05677 0.05914 0.06280 0.06433 0.07056 Eigenvalues --- 0.07850 0.08254 0.08330 0.09300 0.12385 Eigenvalues --- 0.14628 0.15732 0.15816 0.15990 0.16000 Eigenvalues --- 0.16004 0.16005 0.16010 0.16014 0.16028 Eigenvalues --- 0.16060 0.16081 0.16138 0.16374 0.17401 Eigenvalues --- 0.17674 0.19417 0.19639 0.21287 0.21999 Eigenvalues --- 0.22562 0.23081 0.23415 0.23451 0.23839 Eigenvalues --- 0.24190 0.24326 0.24718 0.24950 0.24995 Eigenvalues --- 0.25105 0.25282 0.25775 0.26050 0.27248 Eigenvalues --- 0.27494 0.28848 0.29444 0.30352 0.31065 Eigenvalues --- 0.32318 0.33280 0.33818 0.34362 0.34415 Eigenvalues --- 0.34515 0.34559 0.34657 0.34823 0.35352 Eigenvalues --- 0.35384 0.35485 0.35515 0.35569 0.35658 Eigenvalues --- 0.35695 0.35815 0.36001 0.36075 0.36679 Eigenvalues --- 0.37010 0.41622 0.42266 0.42528 0.42990 Eigenvalues --- 0.43265 0.44127 0.45190 0.45362 0.45852 Eigenvalues --- 0.46769 0.47125 0.47251 0.47375 0.47776 Eigenvalues --- 0.47996 0.48345 0.49775 0.50459 0.51155 Eigenvalues --- 0.52209 0.53592 0.54780 0.55541 0.58929 Eigenvalues --- 0.62543 0.63169 1.22785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.71260300D-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= 1.07275926D-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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 -0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.171294D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559238 -1.032240 1.725579 3 9 0 -6.951384 -0.992167 -1.509290 4 8 0 -0.808942 0.390012 -1.203141 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787795 -0.225276 8 7 0 -3.928464 3.412568 0.843226 9 7 0 8.788624 0.601329 -1.730260 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439990 17 6 0 -3.441782 -0.172457 -1.786961 18 6 0 2.686995 -0.897976 1.032972 19 6 0 -5.272551 -1.026810 0.130729 20 6 0 -4.769495 -0.370993 -2.151259 21 6 0 -3.388890 2.375583 1.466480 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180325 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179606 26 6 0 5.137467 -0.439735 1.264465 27 6 0 4.124790 -0.398468 -0.927108 28 6 0 6.368048 -0.137392 0.709299 29 6 0 5.351212 -0.096015 -1.494300 30 6 0 6.486147 0.037157 -0.679484 31 6 0 7.750337 0.347186 -1.256327 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378955 1.148512 1.184843 34 1 0 -1.743002 0.371846 2.017646 35 1 0 -0.114835 -1.967037 -1.734304 36 1 0 -1.749478 -2.572388 -1.408165 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327941 -1.271245 39 1 0 -2.720116 0.155201 -2.527648 40 1 0 -5.976212 -1.355163 0.885320 41 1 0 -5.111550 -0.201554 -3.165477 42 1 0 -3.769937 1.876580 2.347007 43 1 0 3.086805 -1.061547 3.211687 44 1 0 -3.185822 4.400342 -0.913677 45 1 0 5.065971 -0.571311 2.339736 46 1 0 3.243804 -0.501681 -1.551120 47 1 0 7.244011 -0.034485 1.340907 48 1 0 5.441028 0.039099 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412689 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937534 7 N 5.808850 4.555150 6.340066 2.861251 1.360949 8 N 6.984105 4.546558 5.837299 4.801550 2.196913 9 N 9.350947 12.925984 15.822007 9.614353 11.422344 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503229 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376086 2.812893 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285949 9.968466 4.345192 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760771 3.421901 5.734833 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034488 5.795259 23 C 7.475527 3.595616 1.343515 4.997510 4.861244 24 C 3.976589 7.673168 11.129759 5.174542 6.764822 25 C 6.932885 5.048411 6.174838 4.066599 2.089484 26 C 4.689985 8.729053 12.415282 6.491329 7.787862 27 C 4.984894 8.153693 11.107342 5.003960 7.039098 28 C 6.064859 10.019210 13.529968 7.446124 8.878026 29 C 6.297766 9.520518 12.335201 6.186154 8.226555 30 C 6.765228 10.384493 13.502419 7.322367 9.083018 31 C 8.184376 11.777141 14.764770 8.559551 10.352425 32 H 2.793325 2.390135 6.095946 3.302432 4.045735 33 H 3.175951 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440151 4.970770 6.909371 2.513881 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126048 37 H 3.965922 4.664072 7.073650 3.837108 5.918696 38 H 5.100156 4.559107 6.333982 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946318 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407344 42 H 5.630734 2.981912 5.763882 4.856020 2.131018 43 H 2.444739 6.810232 11.093136 6.064205 6.583997 44 H 7.886947 6.051285 6.604041 4.670770 3.130451 45 H 4.407689 8.659322 12.625725 6.927534 7.892038 46 H 4.925533 7.569652 10.207066 4.164248 6.497777 47 H 6.759201 10.856043 14.510342 8.455911 9.719121 48 H 7.127218 10.028924 12.480155 6.406680 8.643157 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135583 13.275927 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835595 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591471 1.545994 13 C 4.679384 3.327900 4.134499 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541309 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248636 12.988958 2.566929 17 C 5.484113 3.634069 4.472935 12.254991 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426149 19 C 6.871680 5.021772 4.692792 14.276932 3.859007 20 C 6.819273 4.605892 4.897918 13.599458 3.841158 21 C 6.169119 2.211219 1.324735 12.714518 3.513282 22 C 2.318429 6.444455 7.930315 7.766711 4.747156 23 C 7.395596 5.195046 4.981768 14.530047 4.325591 24 C 2.451993 6.931053 8.879273 5.400050 5.563462 25 C 6.589833 1.328039 1.355423 12.326843 4.068480 26 C 3.742156 7.996950 9.859452 4.835612 6.806832 27 C 2.835486 6.962527 9.083666 4.836941 5.711503 28 C 4.878230 8.938109 10.892122 3.515160 7.933164 29 C 4.220057 8.021826 10.192477 3.515361 7.011798 30 C 5.078022 8.957040 11.053333 2.593033 8.031029 31 C 6.468525 10.128965 12.255573 1.169291 9.356527 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100756 2.718155 4.223940 9.635442 2.160940 34 H 4.053850 3.308713 3.924474 11.180993 2.202421 35 H 2.748632 5.342102 7.080083 9.266504 2.814870 36 H 4.022579 5.496111 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018372 3.494471 38 H 3.844708 2.038049 4.126840 9.888475 1.933413 39 H 5.241816 3.565571 4.840799 11.544954 2.714131 40 H 7.613263 5.831113 5.189056 15.121822 4.720515 41 H 7.551185 5.205934 5.525511 13.997118 4.713092 42 H 6.470544 3.238572 2.155399 13.265287 3.897932 43 H 3.361379 7.264344 8.651087 7.726496 5.755019 44 H 7.319445 2.102247 2.148005 12.589149 4.909543 45 H 4.100725 8.255822 9.950412 5.638981 7.042293 46 H 2.457602 6.352095 8.514439 5.656302 4.991694 47 H 5.844515 9.815848 11.702737 3.496020 8.886747 48 H 4.851997 8.294303 10.526051 3.496104 7.386426 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406628 5.984234 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168725 6.526354 24 C 4.931253 5.629301 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681894 8.310133 6.608633 4.722099 27 C 5.223539 6.024160 7.124955 5.282936 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972019 29 C 6.587099 7.303741 8.403613 6.555107 5.513702 30 C 7.547082 8.138802 9.484078 7.653672 6.311991 31 C 8.918645 9.476171 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852355 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585314 4.907081 40 H 5.174514 5.056615 3.427929 5.639415 6.491373 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940576 2.866758 3.709311 6.205277 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233168 7.034610 45 H 6.338191 6.753942 8.535218 6.950275 4.843799 46 H 4.576507 5.518799 6.321877 4.472742 3.728925 47 H 8.292500 8.711051 10.397973 8.663970 6.866719 48 H 7.056636 7.811202 8.691443 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132818 6.915237 4.112018 4.747397 22 C 6.644242 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561353 4.133158 7.410139 5.151623 4.764446 26 C 9.121610 9.109674 2.503675 10.488017 10.479494 27 C 8.189524 7.618625 2.481668 9.477545 8.978174 28 C 10.332904 10.122515 3.772718 11.688856 11.501401 29 C 9.516757 8.798195 3.758763 10.787560 10.145735 30 C 10.519778 9.991708 4.270894 11.834503 11.358794 31 C 11.868972 11.216734 5.694624 13.168424 12.572306 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202042 4.712420 4.239625 5.204925 35 H 4.546918 3.780458 4.080559 5.564568 4.938327 36 H 3.360266 2.960920 5.333394 4.143556 3.810359 37 H 4.562564 4.593469 4.286898 5.526245 5.547662 38 H 3.975307 2.859802 4.931767 5.023495 4.171705 39 H 3.352227 1.084794 6.559272 3.870277 2.149071 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304542 4.625573 7.149604 3.949609 5.126899 43 H 7.556701 8.270394 2.221127 8.909116 9.537269 44 H 5.442336 4.662471 8.145649 5.907554 5.177380 45 H 9.206430 9.464173 2.733837 10.581693 10.814137 46 H 7.460306 6.697841 2.672942 8.696706 8.036804 47 H 11.246463 11.135024 4.648315 12.614023 12.515302 48 H 9.887340 8.919508 4.628504 11.099326 10.227212 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715849 8.826915 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234159 0.000000 26 C 8.981403 3.011713 11.080040 1.404342 9.261850 27 C 8.359427 3.777738 9.799747 1.403848 8.266761 28 C 10.103772 4.394477 12.196941 2.426249 10.189299 29 C 9.553240 4.954471 11.041513 2.426297 9.290097 30 C 10.372548 5.211439 12.188591 2.807018 10.209948 31 C 11.645190 6.610796 13.462794 4.230759 11.347718 32 H 4.770000 4.221318 4.859739 5.680580 5.927198 33 H 3.262626 3.774058 6.107616 4.757476 3.892978 34 H 2.650980 4.422580 5.192515 6.020994 4.134866 35 H 6.310531 4.895822 5.697985 4.861720 6.502512 36 H 5.952619 5.809977 4.304384 6.361606 6.444821 37 H 6.866543 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586284 5.068580 5.674461 3.229595 39 H 4.618486 7.203052 3.374069 7.385816 4.196535 40 H 4.577166 8.523345 2.162685 10.010632 5.859953 41 H 5.573528 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861782 4.813632 8.359141 3.148170 43 H 7.536195 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844126 1.080972 45 H 8.996190 2.704569 11.294481 2.164001 9.484769 46 H 7.834360 4.049564 8.919990 2.147520 7.655907 47 H 10.903338 5.051731 13.173586 3.409847 11.039521 48 H 9.984792 5.899787 11.222013 3.410148 9.529531 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741061 5.209339 6.884892 6.446819 7.200032 34 H 6.968988 6.610291 8.231659 7.929725 8.666338 35 H 6.237944 4.591992 7.165652 5.782387 6.978711 36 H 7.689029 6.282067 8.735392 7.520615 8.669845 37 H 6.525646 5.380223 7.588825 6.625050 7.640022 38 H 6.927716 5.477790 7.828267 6.573600 7.680972 39 H 8.745038 7.051313 9.651847 8.141085 9.390683 40 H 11.157761 10.306814 12.405430 11.642963 12.637150 41 H 11.167967 9.505738 12.116071 10.595913 11.863546 42 H 9.267096 8.844343 10.465033 10.091687 10.850364 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871565 8.744930 10.700537 9.666193 10.613162 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525657 3.316513 0.000000 34 H 10.042061 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277596 4.711521 0.000000 36 H 9.939489 2.498364 4.737839 4.517160 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555720 3.492005 3.459659 39 H 10.549099 4.303485 4.500032 4.654180 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014381 5.802453 6.568517 6.208113 5.489294 42 H 12.167160 4.674464 3.657795 2.545815 6.692553 43 H 6.610311 5.158103 4.583007 5.177584 5.960976 44 H 11.668121 6.869325 4.780866 5.186826 7.116734 45 H 4.580516 6.830771 5.825701 6.881525 6.736958 46 H 4.595248 5.571589 4.830426 6.194141 3.668962 47 H 2.673512 8.947458 7.715792 9.021612 8.206357 48 H 2.673172 8.046935 7.012831 8.528808 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639253 2.387842 0.000000 40 H 4.960543 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500611 4.299698 42 H 6.162539 6.978820 4.552290 5.275181 4.177121 43 H 6.856770 5.698230 6.559153 8.254743 9.361435 44 H 7.136285 8.290829 3.751838 4.565414 6.644434 45 H 8.031277 6.813741 7.362313 9.210993 11.165104 46 H 5.407507 4.681462 4.687164 6.078935 9.574621 47 H 9.740697 8.542523 8.813428 10.690441 13.293835 48 H 7.737331 6.977526 6.755386 8.162065 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422132 7.509673 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576961 9.168724 2.217595 10.168289 0.000000 46 H 8.515173 8.369235 4.798170 8.110256 4.296964 47 H 13.152768 11.223701 4.673012 11.555615 2.455545 48 H 10.572272 10.600297 6.336224 9.806970 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831682657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1628 1464. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3182. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2673 1917. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000615 -0.000004498 -0.000002116 2 9 -0.000000398 -0.000003208 -0.000002448 3 9 0.000000451 0.000002271 -0.000003293 4 8 0.000000293 0.000002012 0.000000676 5 7 -0.000000257 -0.000001751 0.000003176 6 7 -0.000000037 -0.000000343 -0.000001182 7 7 -0.000000060 0.000000402 0.000004348 8 7 -0.000000204 -0.000001763 0.000005037 9 7 0.000000445 0.000003357 0.000003503 10 6 0.000000048 0.000000074 -0.000000461 11 6 -0.000000010 -0.000000516 -0.000002630 12 6 -0.000000307 -0.000002041 0.000001254 13 6 0.000000153 0.000000701 -0.000001240 14 6 0.000000350 0.000001614 -0.000004172 15 6 -0.000000136 -0.000001461 -0.000001957 16 6 -0.000000109 -0.000000972 -0.000002221 17 6 0.000000394 0.000002908 -0.000001043 18 6 -0.000000347 -0.000001703 -0.000000667 19 6 -0.000000034 -0.000000501 -0.000002941 20 6 0.000000581 0.000003470 -0.000001637 21 6 -0.000000709 -0.000002581 0.000003483 22 6 -0.000000581 -0.000004039 -0.000001016 23 6 0.000000323 0.000001756 -0.000002685 24 6 -0.000000100 -0.000000655 0.000000249 25 6 -0.000000234 0.000000166 0.000005714 26 6 -0.000000102 -0.000001954 0.000000817 27 6 0.000000311 0.000001781 0.000000386 28 6 -0.000000150 -0.000000926 0.000001240 29 6 0.000000703 0.000002824 0.000001608 30 6 0.000000338 0.000001469 0.000001895 31 6 -0.000000236 0.000002361 0.000003016 32 1 -0.000000191 -0.000001845 -0.000003582 33 1 -0.000000355 -0.000002085 0.000002088 34 1 -0.000000555 -0.000003627 0.000000432 35 1 0.000000526 0.000002963 -0.000003232 36 1 0.000000472 0.000002324 -0.000004697 37 1 0.000000322 0.000001160 -0.000005745 38 1 0.000000255 0.000002138 0.000002235 39 1 0.000000633 0.000004214 -0.000000216 40 1 -0.000000178 -0.000001840 -0.000003673 41 1 0.000000818 0.000005212 -0.000001450 42 1 -0.000000680 -0.000004289 0.000002497 43 1 -0.000000771 -0.000005458 -0.000000824 44 1 0.000000049 0.000001381 0.000007006 45 1 -0.000000621 -0.000003876 0.000000548 46 1 0.000000369 0.000002791 0.000000177 47 1 -0.000000445 -0.000002055 0.000002007 48 1 0.000000590 0.000004638 0.000001730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007006 RMS 0.000002228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000551 RMS 0.000000053 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 88 Trust test= 0.00D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -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 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00288 0.00482 0.00537 Eigenvalues --- 0.00551 0.00988 0.01327 0.01476 0.01501 Eigenvalues --- 0.01521 0.01806 0.01905 0.02033 0.02043 Eigenvalues --- 0.02116 0.02123 0.02132 0.02158 0.02171 Eigenvalues --- 0.02177 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02285 0.02361 Eigenvalues --- 0.02393 0.02472 0.02882 0.03904 0.04084 Eigenvalues --- 0.04718 0.04910 0.05066 0.05480 0.05636 Eigenvalues --- 0.05677 0.05914 0.06277 0.06438 0.07056 Eigenvalues --- 0.07859 0.08252 0.08331 0.09300 0.12388 Eigenvalues --- 0.14642 0.15734 0.15814 0.15990 0.16000 Eigenvalues --- 0.16004 0.16005 0.16010 0.16014 0.16031 Eigenvalues --- 0.16062 0.16085 0.16139 0.16375 0.17392 Eigenvalues --- 0.17674 0.19407 0.19636 0.21237 0.22000 Eigenvalues --- 0.22563 0.23093 0.23411 0.23452 0.23834 Eigenvalues --- 0.24195 0.24326 0.24718 0.24950 0.24996 Eigenvalues --- 0.25105 0.25282 0.25781 0.26052 0.27236 Eigenvalues --- 0.27497 0.28890 0.29453 0.30350 0.31074 Eigenvalues --- 0.32317 0.33268 0.33819 0.34362 0.34395 Eigenvalues --- 0.34514 0.34559 0.34650 0.34822 0.35352 Eigenvalues --- 0.35384 0.35481 0.35516 0.35565 0.35655 Eigenvalues --- 0.35689 0.35815 0.36007 0.36078 0.36667 Eigenvalues --- 0.37014 0.41619 0.42267 0.42592 0.43104 Eigenvalues --- 0.43283 0.44113 0.45173 0.45381 0.45779 Eigenvalues --- 0.46767 0.47140 0.47240 0.47353 0.47807 Eigenvalues --- 0.47984 0.48417 0.49779 0.50489 0.51210 Eigenvalues --- 0.52205 0.53596 0.54774 0.55547 0.58944 Eigenvalues --- 0.62555 0.63175 1.22773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.65464394D-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= 1.07402509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000465 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.123272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463333 2.590224 2 9 0 -3.559237 -1.032242 1.725580 3 9 0 -6.951385 -0.992166 -1.509288 4 8 0 -0.808942 0.390009 -1.203141 5 7 0 -2.248180 1.997367 0.860093 6 7 0 1.598801 -1.026099 0.197811 7 7 0 -2.025974 2.787793 -0.225280 8 7 0 -3.928461 3.412570 0.843221 9 7 0 8.788621 0.601335 -1.730259 10 6 0 -1.522583 -0.148614 -0.111014 11 6 0 -0.843423 -1.504853 0.246835 12 6 0 -1.420194 0.829669 1.081704 13 6 0 -2.986390 -0.387954 -0.484412 14 6 0 -0.758663 -2.413166 -0.975008 15 6 0 0.514968 -1.314130 0.856839 16 6 0 -3.938973 -0.816878 0.439991 17 6 0 -3.441783 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032973 19 6 0 -5.272552 -1.026811 0.130730 20 6 0 -4.769496 -0.370992 -2.151257 21 6 0 -3.388888 2.375586 1.466476 22 6 0 2.413390 -1.098334 2.367221 23 6 0 -5.663613 -0.796056 -1.180323 24 6 0 3.994997 -0.576526 0.459340 25 6 0 -3.062769 3.616442 -0.179612 26 6 0 5.137469 -0.439742 1.264465 27 6 0 4.124788 -0.398460 -0.927107 28 6 0 6.368048 -0.137397 0.709298 29 6 0 5.351210 -0.096005 -1.494298 30 6 0 6.486146 0.037160 -0.679484 31 6 0 7.750334 0.347190 -1.256327 32 1 0 -1.484368 -1.973052 1.002715 33 1 0 -0.378955 1.148510 1.184843 34 1 0 -1.743002 0.371847 2.017646 35 1 0 -0.114835 -1.967040 -1.734303 36 1 0 -1.749478 -2.572391 -1.408163 37 1 0 -0.344342 -3.385412 -0.699412 38 1 0 -1.062429 1.327939 -1.271245 39 1 0 -2.720117 0.155201 -2.527647 40 1 0 -5.976212 -1.355164 0.885321 41 1 0 -5.111552 -0.201553 -3.165475 42 1 0 -3.769936 1.876585 2.347004 43 1 0 3.086805 -1.061548 3.211688 44 1 0 -3.185816 4.400340 -0.913684 45 1 0 5.065974 -0.571325 2.339735 46 1 0 3.243801 -0.501667 -1.551118 47 1 0 7.244013 -0.034496 1.340905 48 1 0 5.441024 0.039115 -2.567060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898926 3.412693 6.055692 2.985287 0.000000 6 N 2.573683 5.379542 8.719003 3.124941 4.937532 7 N 5.808851 4.555153 6.340066 2.861249 1.360949 8 N 6.984108 4.546563 5.837300 4.801549 2.196913 9 N 9.350946 12.925982 15.822006 9.614350 11.422338 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376050 2.386235 3.822953 12 C 3.503231 2.908057 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128358 6.376087 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309871 17 C 6.201119 3.618144 3.614738 2.754825 3.624875 18 C 2.543710 6.285949 9.968466 4.345192 5.724409 19 C 6.526277 2.340731 2.347198 4.869333 4.338715 20 C 7.363042 4.114832 2.357672 4.142950 4.586327 21 C 5.760774 3.421906 5.734833 4.210166 1.346093 22 C 1.710956 6.007358 10.135956 5.034489 5.795260 23 C 7.475527 3.595616 1.343515 4.997510 4.861244 24 C 3.976589 7.673168 11.129759 5.174541 6.764820 25 C 6.932887 5.048415 6.174839 4.066598 2.089484 26 C 4.689986 8.729053 12.415283 6.491330 7.787863 27 C 4.984894 8.153691 11.107341 5.003955 7.039090 28 C 6.064859 10.019210 13.529969 7.446125 8.878026 29 C 6.297766 9.520516 12.335200 6.186150 8.226547 30 C 6.765227 10.384492 13.502419 7.322365 9.083014 31 C 8.184375 11.777139 14.764769 8.559548 10.352419 32 H 2.793325 2.390134 6.095947 3.302433 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153498 2.314190 6.436384 3.353546 2.058507 35 H 4.440150 4.970769 6.909372 2.513881 5.196015 36 H 4.847509 3.932891 5.437570 3.114876 5.126048 37 H 3.965921 4.664070 7.073651 3.837108 5.918696 38 H 5.100157 4.559108 6.333983 0.973964 2.529178 39 H 6.395385 4.494895 4.500793 2.337101 3.884982 40 H 6.946318 2.579163 2.610916 5.840204 5.013813 41 H 8.316085 5.198283 2.598656 4.765831 5.407342 42 H 5.630737 2.981918 5.763882 4.856020 2.131018 43 H 2.444739 6.810232 11.093137 6.064205 6.583998 44 H 7.886949 6.051290 6.604042 4.670768 3.130452 45 H 4.407689 8.659324 12.625727 6.927537 7.892044 46 H 4.925533 7.569649 10.207063 4.164240 6.497765 47 H 6.759201 10.856043 14.510342 8.455913 9.719124 48 H 7.127218 10.028921 12.480152 6.406674 8.643146 6 7 8 9 10 6 N 0.000000 7 N 5.278615 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619680 11.135575 13.275919 0.000000 10 C 3.257052 2.981434 4.402368 10.464478 0.000000 11 C 2.489190 4.477513 5.835596 10.055904 1.558427 12 C 3.652324 2.430931 3.608276 10.591467 1.545994 13 C 4.679384 3.327900 4.134499 11.881992 1.529524 14 C 2.976087 5.405381 6.876974 10.040332 2.541309 15 C 1.300759 4.945012 6.487368 8.877805 2.539051 16 C 5.547014 4.134708 4.248639 12.988956 2.566929 17 C 5.484114 3.634067 4.472933 12.254989 2.548076 18 C 1.377707 6.113933 7.898169 6.863908 4.426149 19 C 6.871680 5.021774 4.692795 14.276930 3.859007 20 C 6.819274 4.605891 4.897916 13.599456 3.841158 21 C 6.169118 2.211219 1.324735 12.714512 3.513283 22 C 2.318429 6.444455 7.930315 7.766711 4.747157 23 C 7.395596 5.195046 4.981768 14.530046 4.325591 24 C 2.451993 6.931049 8.879270 5.400049 5.563461 25 C 6.589831 1.328039 1.355423 12.326834 4.068479 26 C 3.742156 7.996951 9.859454 4.835611 6.806833 27 C 2.835486 6.962517 9.083657 4.836940 5.711500 28 C 4.878230 8.938109 10.892121 3.515159 7.933164 29 C 4.220057 8.021816 10.192467 3.515361 7.011795 30 C 5.078022 8.957034 11.053327 2.593032 8.031027 31 C 6.468524 10.128958 12.255566 1.169291 9.356524 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100754 2.718155 4.223939 9.635438 2.160940 34 H 4.053850 3.308714 3.924475 11.180991 2.202421 35 H 2.748632 5.342100 7.080083 9.266504 2.814870 36 H 4.022579 5.496111 6.755475 11.010350 2.758400 37 H 3.185462 6.415696 7.838251 10.018374 3.494471 38 H 3.844707 2.038047 4.126838 9.888470 1.933413 39 H 5.241817 3.565568 4.840795 11.544952 2.714131 40 H 7.613263 5.831116 5.189060 15.121820 4.720515 41 H 7.551185 5.205932 5.525507 13.997117 4.713092 42 H 6.470544 3.238572 2.155399 13.265282 3.897933 43 H 3.361379 7.264344 8.651088 7.726495 5.755020 44 H 7.319442 2.102247 2.148005 12.589138 4.909543 45 H 4.100725 8.255828 9.950418 5.638980 7.042296 46 H 2.457602 6.352080 8.514425 5.656301 4.991689 47 H 5.844515 9.815850 11.702740 3.496019 8.886748 48 H 4.851997 8.294288 10.526037 3.496103 7.386421 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500957 17 C 3.558521 3.649700 1.396586 3.588756 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807437 2.440928 4.651969 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076752 5.076057 2.796134 5.168727 6.526355 24 C 4.931253 5.629300 7.047411 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503670 6.179399 26 C 6.159634 6.681897 8.310134 6.608632 4.722099 27 C 5.223539 6.024155 7.124952 5.282938 4.129372 28 C 7.354531 7.856884 9.433623 7.668509 5.972019 29 C 6.587099 7.303736 8.403611 6.555109 5.513702 30 C 7.547082 8.138799 9.484077 7.653672 6.311991 31 C 8.918644 9.476168 10.789510 8.949958 7.718547 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895445 4.204901 3.047691 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741317 39 H 3.738383 3.895141 2.130899 3.585317 4.907082 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617772 5.720845 3.426245 5.351356 7.005324 42 H 4.940578 2.866759 3.709312 6.205279 5.546319 43 H 4.943032 5.331658 7.141330 5.843195 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338192 6.753947 8.535221 6.950273 4.843799 46 H 4.576506 5.518791 6.321873 4.472745 3.728925 47 H 8.292500 8.711053 10.397974 8.663969 6.866719 48 H 7.056636 7.811194 8.691439 6.854519 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398248 4.132816 6.915237 4.112020 4.747396 22 C 6.644242 7.238613 1.376670 8.005043 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779128 1.463986 9.284299 9.147339 25 C 4.561356 4.133156 7.410137 5.151625 4.764445 26 C 9.121611 9.109675 2.503675 10.488018 10.479496 27 C 8.189522 7.618623 2.481668 9.477544 8.978173 28 C 10.332905 10.122516 3.772718 11.688857 11.501402 29 C 9.516755 8.798194 3.758763 10.787559 10.145733 30 C 10.519777 9.991707 4.270894 11.834502 11.358793 31 C 11.868970 11.216732 5.694623 13.168423 12.572304 32 H 2.771008 3.854335 4.307780 4.000758 4.827650 33 H 4.134161 4.467380 3.689339 5.458064 5.719729 34 H 2.953701 4.202041 4.712421 4.239624 5.204923 35 H 4.546918 3.780460 4.080558 5.564569 4.938329 36 H 3.360266 2.960922 5.333394 4.143556 3.810361 37 H 4.562563 4.593471 4.286898 5.526246 5.547663 38 H 3.975308 2.859803 4.931765 5.023496 4.171706 39 H 3.352227 1.084794 6.559273 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304544 4.625572 7.149604 3.949611 5.126897 43 H 7.556701 8.270394 2.221127 8.909116 9.537270 44 H 5.442338 4.662468 8.145647 5.907557 5.177378 45 H 9.206432 9.464176 2.733838 10.581695 10.814139 46 H 7.460303 6.697837 2.672942 8.696703 8.036801 47 H 11.246464 11.135026 4.648315 12.614024 12.515304 48 H 9.887337 8.919505 4.628504 11.099323 10.227208 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715849 8.826915 0.000000 24 C 8.015676 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234155 0.000000 26 C 8.981405 3.011714 11.080042 1.404342 9.261851 27 C 8.359420 3.777738 9.799745 1.403848 8.266751 28 C 10.103772 4.394477 12.196942 2.426249 10.189298 29 C 9.553233 4.954471 11.041512 2.426297 9.290086 30 C 10.372544 5.211439 12.188590 2.807018 10.209941 31 C 11.645184 6.610795 13.462792 4.230759 11.347710 32 H 4.770002 4.221318 4.859740 5.680580 5.927199 33 H 3.262626 3.774059 6.107615 4.757474 3.892979 34 H 2.650981 4.422582 5.192513 6.020994 4.134867 35 H 6.310531 4.895821 5.697986 4.861719 6.502511 36 H 5.952620 5.809977 4.304386 6.361607 6.444821 37 H 6.866544 4.715936 5.935545 5.297397 7.529010 38 H 3.742338 5.586283 5.068581 5.674459 3.229593 39 H 4.618483 7.203053 3.374069 7.385816 4.196531 40 H 4.577169 8.523345 2.162685 10.010632 5.859957 41 H 5.573526 9.382947 2.144536 9.808625 5.262126 42 H 1.081447 6.861784 4.813633 8.359140 3.148170 43 H 7.536197 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844122 1.080972 45 H 8.996197 2.704569 11.294483 2.164001 9.484775 46 H 7.834349 4.049565 8.919988 2.147520 7.655891 47 H 10.903341 5.051731 13.173587 3.409847 11.039523 48 H 9.984781 5.899787 11.222010 3.410148 9.529516 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383455 2.788941 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404682 1.403473 0.000000 31 C 3.714932 3.716041 2.451371 2.451295 1.423741 32 H 6.802079 6.137278 8.069459 7.515551 8.390461 33 H 5.741064 5.209333 6.884893 6.446813 7.200029 34 H 6.968991 6.610288 8.231661 7.929721 8.666337 35 H 6.237943 4.591994 7.165651 5.782388 6.978710 36 H 7.689028 6.282069 8.735392 7.520616 8.669846 37 H 6.525644 5.380227 7.588824 6.625055 7.640023 38 H 6.927716 5.477783 7.828267 6.573594 7.680968 39 H 8.745040 7.051311 9.651848 8.141083 9.390682 40 H 11.157761 10.306812 12.405430 11.642961 12.637149 41 H 11.167968 9.505737 12.116072 10.595912 11.863546 42 H 9.267099 8.844337 10.465034 10.091680 10.850361 43 H 2.895434 4.318185 4.228778 5.310942 5.282413 44 H 9.871565 8.744919 10.700536 9.666181 10.613154 45 H 1.085648 3.404111 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873383 2.146850 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159043 48 H 3.873246 2.147881 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525653 3.316513 0.000000 34 H 10.042058 2.568175 1.776906 0.000000 35 H 8.212490 3.060543 4.277595 4.711522 0.000000 36 H 9.939488 2.498364 4.737839 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867180 4.030567 2.555719 3.492005 3.459659 39 H 10.549097 4.303486 4.500032 4.654179 3.452650 40 H 13.996525 4.535662 6.139005 4.710073 6.449230 41 H 13.014379 5.802454 6.568517 6.208112 5.489297 42 H 12.167155 4.674466 3.657795 2.545815 6.692554 43 H 6.610310 5.158103 4.583007 5.177586 5.960976 44 H 11.668111 6.869326 4.780867 5.186826 7.116732 45 H 4.580515 6.830771 5.825706 6.881531 6.736956 46 H 4.595248 5.571590 4.830416 6.194135 3.668965 47 H 2.673511 8.947458 7.715795 9.021615 8.206355 48 H 2.673171 8.046935 7.012823 8.528802 5.965375 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104052 4.639255 2.387842 0.000000 40 H 4.960543 6.192838 5.999590 4.952950 0.000000 41 H 4.473540 6.240570 4.724706 2.500611 4.299698 42 H 6.162541 6.978822 4.552289 5.275178 4.177125 43 H 6.856770 5.698230 6.559153 8.254744 9.361435 44 H 7.136284 8.290828 3.751836 4.565410 6.644438 45 H 8.031275 6.813737 7.362317 9.210996 11.165106 46 H 5.407510 4.681469 4.687153 6.078931 9.574619 47 H 9.740696 8.542521 8.813430 10.690443 13.293835 48 H 7.737333 6.977532 6.755376 8.162061 12.009006 41 42 43 44 45 41 H 0.000000 42 H 6.042021 0.000000 43 H 10.422133 7.509674 0.000000 44 H 5.473248 4.164447 9.284218 0.000000 45 H 11.576964 9.168731 2.217595 10.168296 0.000000 46 H 8.515171 8.369226 4.798170 8.110239 4.296964 47 H 13.152769 11.223704 4.673012 11.555617 2.455545 48 H 10.572269 10.600288 6.336224 9.806952 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4832095804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3171 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3295. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1357 387. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000617 -0.000004476 -0.000002175 2 9 -0.000000429 -0.000003153 -0.000002579 3 9 0.000000381 0.000002258 -0.000003321 4 8 0.000000272 0.000002009 0.000000666 5 7 -0.000000416 -0.000001518 0.000003068 6 7 0.000000014 -0.000000271 -0.000001130 7 7 -0.000000070 0.000000121 0.000004644 8 7 -0.000000532 -0.000001615 0.000005177 9 7 0.000000411 0.000003355 0.000003497 10 6 -0.000000000 0.000000086 -0.000000416 11 6 -0.000000004 -0.000000484 -0.000002606 12 6 -0.000000339 -0.000001899 0.000001294 13 6 0.000000089 0.000000622 -0.000001223 14 6 0.000000347 0.000001614 -0.000004165 15 6 -0.000000229 -0.000001535 -0.000001909 16 6 -0.000000063 -0.000000985 -0.000002233 17 6 0.000000540 0.000002899 -0.000000901 18 6 -0.000000095 -0.000001699 -0.000000654 19 6 0.000000058 -0.000000490 -0.000002919 20 6 0.000000526 0.000003477 -0.000001709 21 6 -0.000000272 -0.000002860 0.000003375 22 6 -0.000000553 -0.000004013 -0.000001145 23 6 0.000000340 0.000001746 -0.000002567 24 6 -0.000000116 -0.000000655 0.000000226 25 6 -0.000000055 0.000000131 0.000005632 26 6 -0.000000557 -0.000002045 0.000000743 27 6 0.000000150 0.000001718 0.000000766 28 6 -0.000000250 -0.000001040 0.000002014 29 6 0.000000011 0.000002746 0.000001214 30 6 0.000000051 0.000001406 0.000001949 31 6 0.000000829 0.000002612 0.000002582 32 1 -0.000000165 -0.000001829 -0.000003614 33 1 -0.000000397 -0.000002121 0.000002100 34 1 -0.000000535 -0.000003583 0.000000355 35 1 0.000000522 0.000002958 -0.000003234 36 1 0.000000467 0.000002322 -0.000004703 37 1 0.000000320 0.000001157 -0.000005751 38 1 0.000000264 0.000002101 0.000002210 39 1 0.000000636 0.000004220 -0.000000242 40 1 -0.000000176 -0.000001834 -0.000003693 41 1 0.000000808 0.000005218 -0.000001482 42 1 -0.000000706 -0.000004249 0.000002454 43 1 -0.000000812 -0.000005459 -0.000000861 44 1 0.000000010 0.000001438 0.000006979 45 1 -0.000000557 -0.000003846 0.000000478 46 1 0.000000461 0.000002797 0.000000173 47 1 -0.000000256 -0.000002015 0.000002036 48 1 0.000000695 0.000004663 0.000001599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006979 RMS 0.000002228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000597 RMS 0.000000061 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 89 DE= -1.59D-11 DEPred=-1.12D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -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 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00217 0.00288 0.00482 0.00538 Eigenvalues --- 0.00552 0.00988 0.01327 0.01476 0.01500 Eigenvalues --- 0.01521 0.01806 0.01906 0.02033 0.02043 Eigenvalues --- 0.02116 0.02122 0.02133 0.02158 0.02171 Eigenvalues --- 0.02177 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02285 0.02366 Eigenvalues --- 0.02390 0.02471 0.02880 0.03905 0.04089 Eigenvalues --- 0.04720 0.04910 0.05067 0.05481 0.05636 Eigenvalues --- 0.05677 0.05913 0.06281 0.06442 0.07057 Eigenvalues --- 0.07848 0.08255 0.08331 0.09300 0.12385 Eigenvalues --- 0.14626 0.15734 0.15813 0.15990 0.16000 Eigenvalues --- 0.16002 0.16005 0.16010 0.16013 0.16035 Eigenvalues --- 0.16064 0.16089 0.16137 0.16380 0.17399 Eigenvalues --- 0.17677 0.19416 0.19635 0.21278 0.21998 Eigenvalues --- 0.22562 0.23083 0.23414 0.23450 0.23837 Eigenvalues --- 0.24191 0.24323 0.24718 0.24952 0.24996 Eigenvalues --- 0.25110 0.25284 0.25778 0.26050 0.27245 Eigenvalues --- 0.27478 0.28842 0.29447 0.30360 0.31087 Eigenvalues --- 0.32315 0.33286 0.33820 0.34352 0.34429 Eigenvalues --- 0.34515 0.34559 0.34660 0.34821 0.35350 Eigenvalues --- 0.35384 0.35482 0.35521 0.35572 0.35659 Eigenvalues --- 0.35692 0.35813 0.35999 0.36082 0.36700 Eigenvalues --- 0.37009 0.41616 0.42265 0.42620 0.43089 Eigenvalues --- 0.43434 0.44114 0.45284 0.45360 0.45833 Eigenvalues --- 0.46766 0.47099 0.47273 0.47360 0.47801 Eigenvalues --- 0.47996 0.48330 0.49779 0.50500 0.51155 Eigenvalues --- 0.52209 0.53608 0.54771 0.55548 0.58989 Eigenvalues --- 0.62563 0.63177 1.22797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.09261049D-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= 1.07259703D-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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 -0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 -0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 -0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 -0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87597 -0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A25 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 -0.00000 0.00000 -0.00000 -0.00000 2.14108 A28 2.11251 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A40 2.04509 -0.00000 0.00000 -0.00000 -0.00000 2.04509 A41 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 A44 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 2.00094 -0.00000 0.00000 -0.00000 -0.00000 2.00094 A46 2.08128 0.00000 0.00000 0.00000 0.00000 2.08128 A47 2.20096 -0.00000 0.00000 -0.00000 -0.00000 2.20096 A48 2.04563 0.00000 0.00000 -0.00000 -0.00000 2.04563 A49 2.11310 0.00000 0.00000 0.00000 0.00000 2.11310 A50 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A51 2.06670 -0.00000 0.00000 -0.00000 -0.00000 2.06670 A52 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A53 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A54 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 -0.00000 0.00000 0.00000 0.00000 2.13616 A56 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A57 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A58 2.10452 -0.00000 0.00000 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-3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.358241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559237 -1.032239 1.725579 3 9 0 -6.951384 -0.992168 -1.509289 4 8 0 -0.808942 0.390012 -1.203142 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787795 -0.225277 8 7 0 -3.928464 3.412568 0.843226 9 7 0 8.788625 0.601330 -1.730260 10 6 0 -1.522583 -0.148612 -0.111014 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439990 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686996 -0.897977 1.032972 19 6 0 -5.272551 -1.026810 0.130729 20 6 0 -4.769496 -0.370993 -2.151258 21 6 0 -3.388890 2.375584 1.466480 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062774 3.616442 -0.179607 26 6 0 5.137467 -0.439735 1.264466 27 6 0 4.124790 -0.398468 -0.927108 28 6 0 6.368048 -0.137392 0.709300 29 6 0 5.351212 -0.096014 -1.494300 30 6 0 6.486147 0.037158 -0.679484 31 6 0 7.750337 0.347186 -1.256327 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378955 1.148512 1.184843 34 1 0 -1.743001 0.371846 2.017646 35 1 0 -0.114834 -1.967036 -1.734305 36 1 0 -1.749477 -2.572388 -1.408165 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327941 -1.271246 39 1 0 -2.720116 0.155200 -2.527648 40 1 0 -5.976212 -1.355163 0.885320 41 1 0 -5.111551 -0.201555 -3.165476 42 1 0 -3.769936 1.876581 2.347007 43 1 0 3.086805 -1.061548 3.211687 44 1 0 -3.185822 4.400341 -0.913678 45 1 0 5.065971 -0.571312 2.339736 46 1 0 3.243804 -0.501680 -1.551120 47 1 0 7.244011 -0.034486 1.340908 48 1 0 5.441028 0.039100 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412689 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937534 7 N 5.808851 4.555149 6.340066 2.861251 1.360949 8 N 6.984106 4.546558 5.837300 4.801550 2.196913 9 N 9.350947 12.925984 15.822008 9.614354 11.422344 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405712 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376086 2.812892 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285949 9.968466 4.345193 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760772 3.421901 5.734834 4.210167 1.346093 22 C 1.710956 6.007358 10.135955 5.034489 5.795260 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174542 6.764822 25 C 6.932886 5.048411 6.174838 4.066599 2.089484 26 C 4.689985 8.729053 12.415282 6.491329 7.787862 27 C 4.984894 8.153693 11.107342 5.003960 7.039097 28 C 6.064859 10.019210 13.529968 7.446125 8.878026 29 C 6.297766 9.520518 12.335201 6.186154 8.226555 30 C 6.765228 10.384493 13.502420 7.322367 9.083018 31 C 8.184376 11.777141 14.764771 8.559552 10.352425 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909371 2.513881 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126048 37 H 3.965921 4.664072 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333982 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884985 40 H 6.946317 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407344 42 H 5.630734 2.981913 5.763883 4.856020 2.131017 43 H 2.444739 6.810232 11.093136 6.064205 6.583998 44 H 7.886948 6.051285 6.604041 4.670770 3.130451 45 H 4.407689 8.659322 12.625725 6.927534 7.892039 46 H 4.925533 7.569652 10.207066 4.164248 6.497777 47 H 6.759200 10.856043 14.510342 8.455912 9.719122 48 H 7.127218 10.028924 12.480155 6.406680 8.643157 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619681 11.135583 13.275927 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591471 1.545994 13 C 4.679384 3.327899 4.134499 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541309 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484113 3.634069 4.472936 12.254991 2.548076 18 C 1.377707 6.113936 7.898171 6.863909 4.426150 19 C 6.871680 5.021772 4.692792 14.276932 3.859007 20 C 6.819273 4.605892 4.897919 13.599459 3.841158 21 C 6.169118 2.211219 1.324735 12.714518 3.513283 22 C 2.318429 6.444456 7.930315 7.766712 4.747157 23 C 7.395596 5.195045 4.981769 14.530048 4.325591 24 C 2.451993 6.931053 8.879273 5.400051 5.563462 25 C 6.589833 1.328040 1.355423 12.326843 4.068480 26 C 3.742156 7.996951 9.859452 4.835612 6.806832 27 C 2.835486 6.962527 9.083666 4.836941 5.711503 28 C 4.878230 8.938110 10.892122 3.515160 7.933164 29 C 4.220057 8.021826 10.192476 3.515362 7.011798 30 C 5.078022 8.957041 11.053333 2.593033 8.031029 31 C 6.468525 10.128966 12.255573 1.169291 9.356527 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635442 2.160940 34 H 4.053850 3.308713 3.924474 11.180993 2.202421 35 H 2.748632 5.342102 7.080083 9.266504 2.814870 36 H 4.022579 5.496111 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844709 2.038049 4.126840 9.888476 1.933413 39 H 5.241816 3.565571 4.840800 11.544955 2.714131 40 H 7.613263 5.831113 5.189056 15.121822 4.720515 41 H 7.551185 5.205934 5.525511 13.997119 4.713092 42 H 6.470544 3.238572 2.155399 13.265286 3.897932 43 H 3.361379 7.264345 8.651088 7.726496 5.755020 44 H 7.319445 2.102247 2.148005 12.589149 4.909543 45 H 4.100724 8.255823 9.950412 5.638981 7.042293 46 H 2.457602 6.352094 8.514439 5.656302 4.991694 47 H 5.844515 9.815849 11.702738 3.496020 8.886747 48 H 4.851997 8.294302 10.526050 3.496104 7.386426 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839963 20 C 4.738198 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681895 8.310133 6.608633 4.722099 27 C 5.223539 6.024160 7.124955 5.282936 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972019 29 C 6.587099 7.303741 8.403613 6.555107 5.513702 30 C 7.547082 8.138802 9.484078 7.653672 6.311992 31 C 8.918645 9.476171 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852355 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738381 3.895142 2.130899 3.585314 4.907081 40 H 5.174514 5.056615 3.427929 5.639415 6.491372 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866758 3.709312 6.205278 5.546318 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457934 4.455186 4.811632 7.233168 7.034611 45 H 6.338191 6.753942 8.535218 6.950275 4.843799 46 H 4.576507 5.518798 6.321877 4.472742 3.728925 47 H 8.292500 8.711051 10.397973 8.663970 6.866719 48 H 7.056636 7.811201 8.691443 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132819 6.915237 4.112018 4.747398 22 C 6.644242 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561353 4.133158 7.410139 5.151623 4.764446 26 C 9.121610 9.109674 2.503675 10.488017 10.479495 27 C 8.189524 7.618625 2.481668 9.477545 8.978175 28 C 10.332904 10.122515 3.772718 11.688856 11.501401 29 C 9.516757 8.798196 3.758763 10.787560 10.145735 30 C 10.519778 9.991708 4.270894 11.834503 11.358794 31 C 11.868972 11.216734 5.694624 13.168425 12.572306 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953702 4.202042 4.712420 4.239625 5.204925 35 H 4.546918 3.780458 4.080559 5.564568 4.938327 36 H 3.360266 2.960920 5.333394 4.143556 3.810359 37 H 4.562564 4.593469 4.286897 5.526245 5.547661 38 H 3.975307 2.859802 4.931767 5.023495 4.171705 39 H 3.352227 1.084794 6.559272 3.870277 2.149071 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304543 4.625574 7.149603 3.949610 5.126900 43 H 7.556701 8.270394 2.221127 8.909116 9.537269 44 H 5.442336 4.662471 8.145650 5.907554 5.177380 45 H 9.206430 9.464173 2.733837 10.581693 10.814137 46 H 7.460306 6.697841 2.672942 8.696706 8.036804 47 H 11.246463 11.135025 4.648315 12.614023 12.515303 48 H 9.887340 8.919509 4.628504 11.099326 10.227212 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234159 0.000000 26 C 8.981403 3.011713 11.080041 1.404342 9.261850 27 C 8.359427 3.777738 9.799747 1.403848 8.266761 28 C 10.103772 4.394477 12.196942 2.426249 10.189299 29 C 9.553240 4.954471 11.041513 2.426297 9.290097 30 C 10.372548 5.211439 12.188592 2.807018 10.209948 31 C 11.645189 6.610796 13.462794 4.230760 11.347719 32 H 4.770000 4.221318 4.859739 5.680580 5.927198 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422580 5.192515 6.020994 4.134866 35 H 6.310532 4.895822 5.697985 4.861720 6.502512 36 H 5.952620 5.809977 4.304384 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742340 5.586284 5.068580 5.674461 3.229595 39 H 4.618487 7.203053 3.374069 7.385816 4.196535 40 H 4.577167 8.523345 2.162685 10.010632 5.859953 41 H 5.573529 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861782 4.813634 8.359141 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438115 44 H 3.131458 8.505933 5.763080 8.844126 1.080972 45 H 8.996190 2.704569 11.294481 2.164001 9.484770 46 H 7.834359 4.049564 8.919991 2.147520 7.655906 47 H 10.903338 5.051731 13.173586 3.409847 11.039522 48 H 9.984792 5.899787 11.222013 3.410148 9.529531 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741062 5.209339 6.884892 6.446819 7.200032 34 H 6.968988 6.610291 8.231659 7.929724 8.666338 35 H 6.237944 4.591992 7.165652 5.782387 6.978711 36 H 7.689029 6.282067 8.735392 7.520615 8.669846 37 H 6.525645 5.380223 7.588825 6.625051 7.640022 38 H 6.927716 5.477790 7.828268 6.573601 7.680973 39 H 8.745038 7.051314 9.651848 8.141085 9.390684 40 H 11.157761 10.306814 12.405430 11.642963 12.637150 41 H 11.167967 9.505739 12.116072 10.595914 11.863547 42 H 9.267096 8.844342 10.465032 10.091686 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871565 8.744931 10.700538 9.666193 10.613163 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146531 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525657 3.316514 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277596 4.711521 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867186 4.030567 2.555720 3.492006 3.459659 39 H 10.549100 4.303485 4.500032 4.654180 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014381 5.802453 6.568517 6.208114 5.489294 42 H 12.167159 4.674464 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583008 5.177585 5.960976 44 H 11.668121 6.869325 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825701 6.881525 6.736958 46 H 4.595249 5.571589 4.830426 6.194140 3.668962 47 H 2.673512 8.947458 7.715793 9.021611 8.206357 48 H 2.673172 8.046935 7.012830 8.528807 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104049 4.639252 2.387842 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500612 4.299698 42 H 6.162540 6.978821 4.552290 5.275181 4.177122 43 H 6.856770 5.698229 6.559154 8.254743 9.361435 44 H 7.136285 8.290829 3.751838 4.565414 6.644434 45 H 8.031276 6.813741 7.362314 9.210994 11.165104 46 H 5.407507 4.681462 4.687164 6.078935 9.574621 47 H 9.740697 8.542523 8.813429 10.690442 13.293835 48 H 7.737331 6.977526 6.755385 8.162065 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042024 0.000000 43 H 10.422132 7.509672 0.000000 44 H 5.473251 4.164447 9.284219 0.000000 45 H 11.576961 9.168724 2.217595 10.168290 0.000000 46 H 8.515174 8.369234 4.798170 8.110255 4.296964 47 H 13.152768 11.223701 4.673011 11.555617 2.455545 48 H 10.572272 10.600296 6.336224 9.806970 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831359910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3420 3125. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2906 1152. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000624 -0.000004495 -0.000002141 2 9 -0.000000424 -0.000003180 -0.000002578 3 9 0.000000378 0.000002262 -0.000003321 4 8 0.000000264 0.000002084 0.000000678 5 7 -0.000000479 -0.000001568 0.000003105 6 7 -0.000000009 -0.000000340 -0.000001110 7 7 -0.000000079 0.000000157 0.000004638 8 7 -0.000000464 -0.000001698 0.000005194 9 7 0.000000481 0.000003366 0.000003483 10 6 -0.000000020 0.000000090 -0.000000435 11 6 0.000000003 -0.000000498 -0.000002591 12 6 -0.000000374 -0.000001902 0.000001283 13 6 0.000000044 0.000000646 -0.000001223 14 6 0.000000347 0.000001609 -0.000004179 15 6 -0.000000195 -0.000001494 -0.000001954 16 6 -0.000000037 -0.000000955 -0.000002227 17 6 0.000000542 0.000002904 -0.000000891 18 6 -0.000000127 -0.000001660 -0.000000667 19 6 0.000000060 -0.000000495 -0.000002902 20 6 0.000000555 0.000003482 -0.000001723 21 6 -0.000000260 -0.000002910 0.000003452 22 6 -0.000000548 -0.000004022 -0.000001139 23 6 0.000000323 0.000001732 -0.000002586 24 6 -0.000000062 -0.000000646 0.000000233 25 6 -0.000000043 0.000000247 0.000005474 26 6 -0.000000516 -0.000002016 0.000000653 27 6 0.000000230 0.000001723 0.000000763 28 6 -0.000000244 -0.000001018 0.000001916 29 6 0.000000126 0.000002746 0.000001272 30 6 0.000000131 0.000001424 0.000001935 31 6 0.000000433 0.000002524 0.000002725 32 1 -0.000000168 -0.000001840 -0.000003600 33 1 -0.000000387 -0.000002121 0.000002085 34 1 -0.000000521 -0.000003607 0.000000371 35 1 0.000000521 0.000002956 -0.000003226 36 1 0.000000483 0.000002322 -0.000004697 37 1 0.000000321 0.000001159 -0.000005748 38 1 0.000000284 0.000002076 0.000002223 39 1 0.000000623 0.000004217 -0.000000238 40 1 -0.000000185 -0.000001837 -0.000003690 41 1 0.000000804 0.000005216 -0.000001479 42 1 -0.000000706 -0.000004224 0.000002447 43 1 -0.000000803 -0.000005460 -0.000000849 44 1 0.000000006 0.000001441 0.000006979 45 1 -0.000000549 -0.000003854 0.000000493 46 1 0.000000455 0.000002810 0.000000160 47 1 -0.000000291 -0.000002022 0.000001990 48 1 0.000000703 0.000004669 0.000001646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006979 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000039 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 90 DE= 2.18D-11 DEPred=-1.36D-12 R=-1.61D+01 Trust test=-1.61D+01 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -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 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00218 0.00286 0.00482 0.00538 Eigenvalues --- 0.00550 0.00988 0.01327 0.01476 0.01500 Eigenvalues --- 0.01521 0.01806 0.01906 0.02033 0.02043 Eigenvalues --- 0.02116 0.02123 0.02132 0.02158 0.02171 Eigenvalues --- 0.02177 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02285 0.02363 Eigenvalues --- 0.02391 0.02472 0.02882 0.03906 0.04088 Eigenvalues --- 0.04722 0.04914 0.05066 0.05481 0.05636 Eigenvalues --- 0.05677 0.05912 0.06280 0.06447 0.07059 Eigenvalues --- 0.07853 0.08254 0.08333 0.09301 0.12387 Eigenvalues --- 0.14617 0.15734 0.15801 0.15991 0.16001 Eigenvalues --- 0.16004 0.16005 0.16010 0.16015 0.16032 Eigenvalues --- 0.16064 0.16085 0.16138 0.16379 0.17419 Eigenvalues --- 0.17680 0.19409 0.19629 0.21242 0.21997 Eigenvalues --- 0.22561 0.23039 0.23412 0.23447 0.23837 Eigenvalues --- 0.24192 0.24318 0.24720 0.24953 0.24996 Eigenvalues --- 0.25108 0.25285 0.25784 0.26051 0.27234 Eigenvalues --- 0.27472 0.28870 0.29470 0.30387 0.31092 Eigenvalues --- 0.32315 0.33289 0.33816 0.34357 0.34449 Eigenvalues --- 0.34514 0.34559 0.34668 0.34823 0.35354 Eigenvalues --- 0.35385 0.35488 0.35520 0.35579 0.35661 Eigenvalues --- 0.35703 0.35825 0.35996 0.36082 0.36722 Eigenvalues --- 0.36998 0.41617 0.42271 0.42559 0.43051 Eigenvalues --- 0.43350 0.44145 0.45215 0.45385 0.45918 Eigenvalues --- 0.46770 0.47125 0.47284 0.47421 0.47711 Eigenvalues --- 0.48025 0.48282 0.49802 0.50514 0.51165 Eigenvalues --- 0.52211 0.53619 0.54780 0.55552 0.58988 Eigenvalues --- 0.62579 0.63186 1.22786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-9.34261298D-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= 1.07398964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000208 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 3.31933 -0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.050692D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463333 2.590222 2 9 0 -3.559236 -1.032241 1.725580 3 9 0 -6.951385 -0.992169 -1.509286 4 8 0 -0.808943 0.390011 -1.203143 5 7 0 -2.248180 1.997367 0.860093 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025976 2.787794 -0.225279 8 7 0 -3.928461 3.412570 0.843225 9 7 0 8.788625 0.601331 -1.730257 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504851 0.246832 12 6 0 -1.420194 0.829670 1.081703 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975011 15 6 0 0.514968 -1.314129 0.856837 16 6 0 -3.938973 -0.816878 0.439991 17 6 0 -3.441784 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130731 20 6 0 -4.769498 -0.370994 -2.151257 21 6 0 -3.388887 2.375586 1.466479 22 6 0 2.413390 -1.098334 2.367220 23 6 0 -5.663614 -0.796057 -1.180322 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179609 26 6 0 5.137467 -0.439737 1.264466 27 6 0 4.124790 -0.398465 -0.927107 28 6 0 6.368048 -0.137394 0.709301 29 6 0 5.351212 -0.096011 -1.494299 30 6 0 6.486147 0.037159 -0.679482 31 6 0 7.750337 0.347188 -1.256325 32 1 0 -1.484368 -1.973051 1.002712 33 1 0 -0.378955 1.148512 1.184841 34 1 0 -1.743001 0.371847 2.017645 35 1 0 -0.114834 -1.967037 -1.734305 36 1 0 -1.749477 -2.572389 -1.408166 37 1 0 -0.344341 -3.385410 -0.699416 38 1 0 -1.062431 1.327940 -1.271247 39 1 0 -2.720119 0.155201 -2.527648 40 1 0 -5.976211 -1.355165 0.885323 41 1 0 -5.111554 -0.201555 -3.165474 42 1 0 -3.769934 1.876585 2.347007 43 1 0 3.086804 -1.061549 3.211687 44 1 0 -3.185820 4.400341 -0.913681 45 1 0 5.065971 -0.571317 2.339736 46 1 0 3.243804 -0.501675 -1.551119 47 1 0 7.244011 -0.034489 1.340909 48 1 0 5.441028 0.039105 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422813 0.000000 3 F 8.743196 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055693 2.985288 0.000000 6 N 2.573682 5.379541 8.719003 3.124943 4.937533 7 N 5.808851 4.555151 6.340067 2.861250 1.360949 8 N 6.984106 4.546561 5.837302 4.801550 2.196913 9 N 9.350947 12.925983 15.822010 9.614355 11.422342 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128359 6.376087 2.812892 5.003904 15 C 1.756516 4.175322 7.838918 2.983346 4.312889 16 C 5.204932 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285947 9.968467 4.345194 5.724409 19 C 6.526274 2.340731 2.347198 4.869333 4.338715 20 C 7.363040 4.114832 2.357673 4.142950 4.586328 21 C 5.760772 3.421905 5.734835 4.210166 1.346092 22 C 1.710956 6.007356 10.135954 5.034490 5.795259 23 C 7.475525 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673166 11.129760 5.174543 6.764821 25 C 6.932886 5.048413 6.174840 4.066599 2.089484 26 C 4.689985 8.729051 12.415282 6.491331 7.787861 27 C 4.984894 8.153691 11.107343 5.003960 7.039094 28 C 6.064859 10.019208 13.529969 7.446126 8.878025 29 C 6.297766 9.520516 12.335203 6.186154 8.226552 30 C 6.765227 10.384491 13.502421 7.322368 9.083016 31 C 8.184376 11.777140 14.764772 8.559553 10.352423 32 H 2.793324 2.390134 6.095945 3.302432 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909373 2.513880 5.196015 36 H 4.847509 3.932893 5.437570 3.114875 5.126049 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100158 4.559107 6.333983 0.973964 2.529179 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946315 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198282 2.598656 4.765832 5.407343 42 H 5.630734 2.981917 5.763885 4.856020 2.131017 43 H 2.444739 6.810229 11.093135 6.064206 6.583998 44 H 7.886949 6.051288 6.604043 4.670769 3.130452 45 H 4.407689 8.659320 12.625725 6.927536 7.892039 46 H 4.925533 7.569650 10.207067 4.164247 6.497773 47 H 6.759200 10.856041 14.510343 8.455914 9.719122 48 H 7.127218 10.028923 12.480157 6.406680 8.643153 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619681 11.135582 13.275924 0.000000 10 C 3.257053 2.981433 4.402368 10.464482 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652324 2.430931 3.608275 10.591470 1.545994 13 C 4.679385 3.327899 4.134501 11.881995 1.529523 14 C 2.976087 5.405381 6.876975 10.040333 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547014 4.134706 4.248639 12.988959 2.566929 17 C 5.484115 3.634068 4.472936 12.254994 2.548076 18 C 1.377707 6.113935 7.898170 6.863909 4.426150 19 C 6.871680 5.021773 4.692796 14.276933 3.859007 20 C 6.819275 4.605891 4.897920 13.599461 3.841158 21 C 6.169118 2.211219 1.324735 12.714515 3.513283 22 C 2.318429 6.444456 7.930315 7.766712 4.747157 23 C 7.395596 5.195046 4.981771 14.530050 4.325591 24 C 2.451993 6.931052 8.879271 5.400051 5.563462 25 C 6.589832 1.328040 1.355423 12.326841 4.068480 26 C 3.742156 7.996951 9.859451 4.835612 6.806833 27 C 2.835486 6.962524 9.083662 4.836941 5.711502 28 C 4.878230 8.938110 10.892120 3.515160 7.933165 29 C 4.220057 8.021823 10.192472 3.515362 7.011797 30 C 5.078022 8.957039 11.053330 2.593033 8.031029 31 C 6.468525 10.128964 12.255571 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100754 2.718155 4.223939 9.635441 2.160940 34 H 4.053849 3.308713 3.924474 11.180991 2.202421 35 H 2.748632 5.342100 7.080084 9.266505 2.814870 36 H 4.022579 5.496110 6.755477 11.010351 2.758400 37 H 3.185462 6.415695 7.838252 10.018373 3.494471 38 H 3.844709 2.038048 4.126839 9.888476 1.933413 39 H 5.241818 3.565569 4.840799 11.544958 2.714131 40 H 7.613263 5.831114 5.189060 15.121822 4.720514 41 H 7.551186 5.205933 5.525512 13.997123 4.713092 42 H 6.470543 3.238572 2.155398 13.265284 3.897933 43 H 3.361379 7.264345 8.651087 7.726496 5.755020 44 H 7.319444 2.102248 2.148005 12.589147 4.909543 45 H 4.100724 8.255824 9.950412 5.638981 7.042294 46 H 2.457602 6.352089 8.514434 5.656302 4.991693 47 H 5.844515 9.815849 11.702737 3.496020 8.886748 48 H 4.851997 8.294298 10.526046 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894904 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406630 5.984236 5.406084 22 C 3.907445 4.479522 6.147689 4.791784 2.435534 23 C 5.076751 5.076058 2.796134 5.168727 6.526354 24 C 4.931253 5.629300 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681894 8.310134 6.608632 4.722099 27 C 5.223539 6.024158 7.124955 5.282936 4.129372 28 C 7.354531 7.856882 9.433624 7.668510 5.972019 29 C 6.587099 7.303739 8.403614 6.555107 5.513702 30 C 7.547082 8.138800 9.484079 7.653672 6.311991 31 C 8.918646 9.476170 10.789514 8.949959 7.718549 32 H 1.096073 2.804569 2.641997 2.152147 2.110166 33 H 2.852354 1.093835 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585316 4.907083 40 H 5.174513 5.056616 3.427929 5.639416 6.491371 41 H 5.617772 5.720846 3.426245 5.351355 7.005324 42 H 4.940578 2.866758 3.709313 6.205280 5.546318 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457935 4.455187 4.811633 7.233167 7.034610 45 H 6.338191 6.753942 8.535219 6.950274 4.843798 46 H 4.576507 5.518796 6.321877 4.472743 3.728925 47 H 8.292500 8.711051 10.397974 8.663970 6.866719 48 H 7.056636 7.811199 8.691443 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652943 6.785302 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398249 4.132819 6.915236 4.112021 4.747399 22 C 6.644241 7.238613 1.376670 8.005041 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779130 1.463986 9.284299 9.147340 25 C 4.561355 4.133158 7.410139 5.151625 4.764447 26 C 9.121609 9.109675 2.503674 10.488016 10.479496 27 C 8.189524 7.618626 2.481668 9.477545 8.978176 28 C 10.332904 10.122517 3.772717 11.688856 11.501403 29 C 9.516757 8.798197 3.758762 10.787560 10.145737 30 C 10.519778 9.991710 4.270894 11.834503 11.358796 31 C 11.868972 11.216736 5.694624 13.168425 12.572309 32 H 2.771007 3.854334 4.307780 4.000757 4.827648 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202042 4.712419 4.239625 5.204924 35 H 4.546919 3.780460 4.080559 5.564569 4.938329 36 H 3.360267 2.960921 5.333394 4.143557 3.810361 37 H 4.562564 4.593470 4.286897 5.526246 5.547663 38 H 3.975308 2.859803 4.931768 5.023496 4.171706 39 H 3.352227 1.084794 6.559274 3.870277 2.149071 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304546 4.625575 7.149602 3.949613 5.126901 43 H 7.556699 8.270394 2.221127 8.909114 9.537270 44 H 5.442338 4.662470 8.145649 5.907557 5.177380 45 H 9.206429 9.464175 2.733837 10.581692 10.814138 46 H 7.460305 6.697842 2.672942 8.696706 8.036806 47 H 11.246463 11.135027 4.648315 12.614023 12.515305 48 H 9.887340 8.919510 4.628504 11.099326 10.227214 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715852 8.826914 0.000000 24 C 8.015675 2.532543 9.799259 0.000000 25 C 2.087027 7.661840 5.218808 8.234158 0.000000 26 C 8.981401 3.011713 11.080041 1.404341 9.261850 27 C 8.359423 3.777737 9.799748 1.403848 8.266757 28 C 10.103770 4.394476 12.196942 2.426249 10.189298 29 C 9.553236 4.954470 11.041514 2.426297 9.290094 30 C 10.372545 5.211439 12.188593 2.807018 10.209946 31 C 11.645187 6.610796 13.462796 4.230760 11.347716 32 H 4.770002 4.221318 4.859738 5.680579 5.927199 33 H 3.262625 3.774059 6.107616 4.757475 3.892978 34 H 2.650980 4.422580 5.192514 6.020992 4.134867 35 H 6.310532 4.895821 5.697987 4.861720 6.502512 36 H 5.952621 5.809977 4.304386 6.361606 6.444821 37 H 6.866545 4.715935 5.935544 5.297396 7.529011 38 H 3.742339 5.586285 5.068581 5.674462 3.229594 39 H 4.618486 7.203054 3.374069 7.385818 4.196533 40 H 4.577170 8.523343 2.162685 10.010631 5.859956 41 H 5.573529 9.382947 2.144536 9.808627 5.262129 42 H 1.081447 6.861781 4.813636 8.359139 3.148170 43 H 7.536194 1.080725 9.794389 2.938618 8.438115 44 H 3.131459 8.505933 5.763082 8.844125 1.080972 45 H 8.996190 2.704568 11.294481 2.164001 9.484771 46 H 7.834355 4.049564 8.919991 2.147520 7.655901 47 H 10.903337 5.051731 13.173587 3.409847 11.039522 48 H 9.984787 5.899787 11.222015 3.410148 9.529526 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069458 7.515550 8.390461 33 H 5.741061 5.209335 6.884892 6.446816 7.200030 34 H 6.968987 6.610288 8.231658 7.929722 8.666336 35 H 6.237944 4.591993 7.165652 5.782387 6.978711 36 H 7.689029 6.282068 8.735392 7.520615 8.669846 37 H 6.525645 5.380224 7.588824 6.625052 7.640022 38 H 6.927717 5.477789 7.828269 6.573599 7.680973 39 H 8.745041 7.051316 9.651851 8.141087 9.390686 40 H 11.157759 10.306813 12.405429 11.642962 12.637150 41 H 11.167969 9.505741 12.116074 10.595916 11.863550 42 H 9.267094 8.844339 10.465030 10.091683 10.850360 43 H 2.895434 4.318184 4.228777 5.310942 5.282413 44 H 9.871565 8.744927 10.700538 9.666190 10.613160 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873247 2.147882 3.409555 1.084962 2.157599 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525655 3.316514 0.000000 34 H 10.042059 2.568176 1.776905 0.000000 35 H 8.212492 3.060543 4.277594 4.711521 0.000000 36 H 9.939489 2.498364 4.737838 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867186 4.030567 2.555720 3.492005 3.459659 39 H 10.549103 4.303485 4.500032 4.654179 3.452650 40 H 13.996527 4.535661 6.139005 4.710073 6.449231 41 H 13.014385 5.802453 6.568517 6.208113 5.489297 42 H 12.167156 4.674466 3.657794 2.545815 6.692555 43 H 6.610311 5.158102 4.583008 5.177584 5.960976 44 H 11.668119 6.869326 4.780867 5.186826 7.116733 45 H 4.580517 6.830771 5.825702 6.881525 6.736957 46 H 4.595249 5.571590 4.830421 6.194137 3.668963 47 H 2.673512 8.947458 7.715793 9.021611 8.206357 48 H 2.673173 8.046935 7.012827 8.528805 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639254 2.387842 0.000000 40 H 4.960545 6.192839 5.999590 4.952950 0.000000 41 H 4.473538 6.240569 4.724706 2.500612 4.299698 42 H 6.162543 6.978823 4.552290 5.275181 4.177126 43 H 6.856770 5.698229 6.559155 8.254744 9.361433 44 H 7.136285 8.290829 3.751837 4.565412 6.644437 45 H 8.031276 6.813739 7.362316 9.210996 11.165102 46 H 5.407508 4.681464 4.687162 6.078936 9.574621 47 H 9.740697 8.542522 8.813431 10.690444 13.293834 48 H 7.737332 6.977528 6.755384 8.162068 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042025 0.000000 43 H 10.422133 7.509671 0.000000 44 H 5.473251 4.164447 9.284219 0.000000 45 H 11.576963 9.168723 2.217594 10.168292 0.000000 46 H 8.515176 8.369231 4.798169 8.110251 4.296964 47 H 13.152771 11.223699 4.673011 11.555617 2.455545 48 H 10.572275 10.600293 6.336224 9.806965 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831144783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1357 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3124 592. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000603 -0.000004472 -0.000002149 2 9 -0.000000405 -0.000003183 -0.000002469 3 9 0.000000463 0.000002269 -0.000003294 4 8 0.000000291 0.000001966 0.000000651 5 7 -0.000000298 -0.000001633 0.000003095 6 7 -0.000000053 -0.000000286 -0.000001198 7 7 -0.000000047 0.000000280 0.000004425 8 7 -0.000000349 -0.000001675 0.000005081 9 7 0.000000410 0.000003356 0.000003502 10 6 0.000000066 0.000000094 -0.000000458 11 6 0.000000012 -0.000000503 -0.000002622 12 6 -0.000000310 -0.000001991 0.000001269 13 6 0.000000174 0.000000681 -0.000001259 14 6 0.000000350 0.000001619 -0.000004174 15 6 -0.000000173 -0.000001509 -0.000001919 16 6 -0.000000135 -0.000000994 -0.000002176 17 6 0.000000423 0.000002904 -0.000001037 18 6 -0.000000267 -0.000001729 -0.000000632 19 6 -0.000000021 -0.000000498 -0.000002963 20 6 0.000000542 0.000003464 -0.000001646 21 6 -0.000000570 -0.000002656 0.000003404 22 6 -0.000000596 -0.000004035 -0.000001036 23 6 0.000000330 0.000001762 -0.000002651 24 6 -0.000000091 -0.000000650 0.000000213 25 6 -0.000000178 0.000000121 0.000005771 26 6 -0.000000231 -0.000001982 0.000000762 27 6 0.000000302 0.000001775 0.000000514 28 6 -0.000000154 -0.000000962 0.000001441 29 6 0.000000523 0.000002815 0.000001511 30 6 0.000000223 0.000001447 0.000001897 31 6 0.000000048 0.000002419 0.000002932 32 1 -0.000000189 -0.000001843 -0.000003587 33 1 -0.000000340 -0.000002105 0.000002096 34 1 -0.000000558 -0.000003610 0.000000416 35 1 0.000000526 0.000002964 -0.000003230 36 1 0.000000454 0.000002322 -0.000004707 37 1 0.000000318 0.000001161 -0.000005743 38 1 0.000000238 0.000002133 0.000002242 39 1 0.000000644 0.000004223 -0.000000230 40 1 -0.000000176 -0.000001836 -0.000003684 41 1 0.000000823 0.000005213 -0.000001449 42 1 -0.000000708 -0.000004284 0.000002489 43 1 -0.000000786 -0.000005458 -0.000000831 44 1 0.000000038 0.000001373 0.000007021 45 1 -0.000000594 -0.000003860 0.000000545 46 1 0.000000390 0.000002787 0.000000163 47 1 -0.000000392 -0.000002036 0.000001993 48 1 0.000000638 0.000004641 0.000001713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007021 RMS 0.000002227 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 0.000000029 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 91 Trust test= 0.00D+00 RLast= 6.13D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -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 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00217 0.00288 0.00482 0.00539 Eigenvalues --- 0.00550 0.00988 0.01327 0.01477 0.01502 Eigenvalues --- 0.01521 0.01806 0.01906 0.02033 0.02043 Eigenvalues --- 0.02116 0.02122 0.02133 0.02158 0.02171 Eigenvalues --- 0.02177 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02285 0.02365 Eigenvalues --- 0.02393 0.02472 0.02881 0.03905 0.04093 Eigenvalues --- 0.04724 0.04914 0.05067 0.05481 0.05636 Eigenvalues --- 0.05677 0.05913 0.06284 0.06451 0.07061 Eigenvalues --- 0.07857 0.08262 0.08333 0.09302 0.12389 Eigenvalues --- 0.14614 0.15734 0.15802 0.15991 0.16001 Eigenvalues --- 0.16005 0.16006 0.16010 0.16016 0.16023 Eigenvalues --- 0.16062 0.16079 0.16141 0.16380 0.17416 Eigenvalues --- 0.17682 0.19410 0.19641 0.21262 0.22000 Eigenvalues --- 0.22559 0.23074 0.23416 0.23450 0.23838 Eigenvalues --- 0.24194 0.24319 0.24722 0.24952 0.24997 Eigenvalues --- 0.25107 0.25289 0.25789 0.26051 0.27245 Eigenvalues --- 0.27460 0.28883 0.29455 0.30368 0.31100 Eigenvalues --- 0.32312 0.33292 0.33821 0.34369 0.34435 Eigenvalues --- 0.34515 0.34558 0.34667 0.34824 0.35359 Eigenvalues --- 0.35384 0.35493 0.35520 0.35576 0.35660 Eigenvalues --- 0.35700 0.35839 0.36002 0.36077 0.36710 Eigenvalues --- 0.37003 0.41630 0.42272 0.42524 0.43037 Eigenvalues --- 0.43285 0.44152 0.45135 0.45384 0.45893 Eigenvalues --- 0.46772 0.47145 0.47263 0.47414 0.47697 Eigenvalues --- 0.48011 0.48321 0.49837 0.50505 0.51184 Eigenvalues --- 0.52201 0.53610 0.54793 0.55550 0.58949 Eigenvalues --- 0.62573 0.63170 1.22814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-5.19172837D-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= 1.07360488D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 -0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 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-0.00000 0.00000 -0.00000 -0.00000 -0.00111 D103 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D106 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D113 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D114 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.663774D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590222 2 9 0 -3.559237 -1.032240 1.725579 3 9 0 -6.951384 -0.992168 -1.509289 4 8 0 -0.808943 0.390012 -1.203142 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787795 -0.225277 8 7 0 -3.928464 3.412568 0.843227 9 7 0 8.788625 0.601329 -1.730259 10 6 0 -1.522583 -0.148612 -0.111015 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413163 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439991 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686996 -0.897976 1.032972 19 6 0 -5.272551 -1.026810 0.130729 20 6 0 -4.769496 -0.370993 -2.151258 21 6 0 -3.388889 2.375583 1.466480 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796057 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062774 3.616442 -0.179606 26 6 0 5.137467 -0.439735 1.264466 27 6 0 4.124791 -0.398469 -0.927108 28 6 0 6.368048 -0.137392 0.709300 29 6 0 5.351213 -0.096015 -1.494300 30 6 0 6.486148 0.037157 -0.679483 31 6 0 7.750337 0.347186 -1.256327 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378955 1.148512 1.184842 34 1 0 -1.743001 0.371846 2.017646 35 1 0 -0.114834 -1.967036 -1.734305 36 1 0 -1.749477 -2.572388 -1.408166 37 1 0 -0.344341 -3.385409 -0.699416 38 1 0 -1.062431 1.327941 -1.271246 39 1 0 -2.720117 0.155201 -2.527648 40 1 0 -5.976212 -1.355164 0.885321 41 1 0 -5.111551 -0.201555 -3.165476 42 1 0 -3.769936 1.876581 2.347007 43 1 0 3.086805 -1.061547 3.211687 44 1 0 -3.185823 4.400342 -0.913677 45 1 0 5.065970 -0.571311 2.339736 46 1 0 3.243805 -0.501681 -1.551120 47 1 0 7.244011 -0.034485 1.340908 48 1 0 5.441029 0.039099 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412689 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937534 7 N 5.808850 4.555149 6.340066 2.861251 1.360949 8 N 6.984105 4.546558 5.837301 4.801550 2.196913 9 N 9.350947 12.925984 15.822008 9.614354 11.422344 10 C 3.771018 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128360 6.376086 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983346 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285949 9.968466 4.345193 5.724410 19 C 6.526275 2.340731 2.347198 4.869333 4.338714 20 C 7.363040 4.114832 2.357672 4.142950 4.586328 21 C 5.760771 3.421901 5.734834 4.210166 1.346093 22 C 1.710956 6.007357 10.135955 5.034489 5.795259 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174542 6.764822 25 C 6.932885 5.048411 6.174839 4.066600 2.089484 26 C 4.689985 8.729052 12.415282 6.491329 7.787861 27 C 4.984894 8.153693 11.107343 5.003961 7.039098 28 C 6.064859 10.019210 13.529968 7.446125 8.878026 29 C 6.297766 9.520518 12.335202 6.186155 8.226555 30 C 6.765227 10.384493 13.502420 7.322368 9.083019 31 C 8.184376 11.777141 14.764771 8.559552 10.352425 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153495 2.314190 6.436386 3.353546 2.058507 35 H 4.440150 4.970770 6.909372 2.513881 5.196015 36 H 4.847509 3.932893 5.437569 3.114876 5.126048 37 H 3.965921 4.664072 7.073649 3.837108 5.918696 38 H 5.100157 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884985 40 H 6.946317 2.579163 2.610916 5.840204 5.013812 41 H 8.316083 5.198283 2.598656 4.765831 5.407344 42 H 5.630733 2.981913 5.763883 4.856020 2.131017 43 H 2.444739 6.810231 11.093136 6.064205 6.583997 44 H 7.886947 6.051285 6.604042 4.670770 3.130451 45 H 4.407689 8.659322 12.625725 6.927534 7.892038 46 H 4.925533 7.569652 10.207067 4.164249 6.497778 47 H 6.759200 10.856042 14.510342 8.455912 9.719121 48 H 7.127218 10.028925 12.480156 6.406681 8.643158 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135584 13.275927 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608275 10.591471 1.545994 13 C 4.679385 3.327900 4.134500 11.881995 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541310 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988959 2.566929 17 C 5.484114 3.634069 4.472936 12.254992 2.548076 18 C 1.377707 6.113936 7.898171 6.863909 4.426150 19 C 6.871680 5.021772 4.692793 14.276932 3.859007 20 C 6.819274 4.605892 4.897919 13.599459 3.841158 21 C 6.169118 2.211219 1.324735 12.714518 3.513282 22 C 2.318429 6.444455 7.930315 7.766711 4.747157 23 C 7.395596 5.195046 4.981769 14.530048 4.325591 24 C 2.451993 6.931053 8.879273 5.400050 5.563462 25 C 6.589834 1.328040 1.355423 12.326844 4.068480 26 C 3.742156 7.996950 9.859452 4.835612 6.806832 27 C 2.835486 6.962528 9.083667 4.836941 5.711503 28 C 4.878230 8.938110 10.892121 3.515160 7.933164 29 C 4.220057 8.021827 10.192477 3.515362 7.011798 30 C 5.078022 8.957041 11.053333 2.593033 8.031029 31 C 6.468525 10.128966 12.255574 1.169291 9.356527 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635442 2.160940 34 H 4.053849 3.308713 3.924474 11.180992 2.202421 35 H 2.748632 5.342102 7.080084 9.266504 2.814870 36 H 4.022579 5.496111 6.755476 11.010350 2.758400 37 H 3.185462 6.415696 7.838251 10.018372 3.494471 38 H 3.844709 2.038049 4.126840 9.888477 1.933413 39 H 5.241817 3.565571 4.840800 11.544955 2.714131 40 H 7.613263 5.831113 5.189056 15.121822 4.720515 41 H 7.551185 5.205934 5.525512 13.997120 4.713092 42 H 6.470544 3.238572 2.155398 13.265287 3.897932 43 H 3.361379 7.264344 8.651087 7.726496 5.755020 44 H 7.319445 2.102247 2.148005 12.589150 4.909544 45 H 4.100724 8.255823 9.950411 5.638981 7.042293 46 H 2.457602 6.352095 8.514440 5.656302 4.991695 47 H 5.844515 9.815848 11.702737 3.496020 8.886747 48 H 4.851997 8.294304 10.526052 3.496104 7.386426 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738198 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681894 8.310133 6.608632 4.722099 27 C 5.223539 6.024160 7.124955 5.282936 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972019 29 C 6.587099 7.303741 8.403614 6.555106 5.513702 30 C 7.547082 8.138802 9.484079 7.653671 6.311991 31 C 8.918645 9.476171 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110166 33 H 2.852355 1.093836 3.456277 4.182663 2.640319 34 H 2.732583 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738381 3.895142 2.130899 3.585314 4.907082 40 H 5.174514 5.056616 3.427929 5.639416 6.491372 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940576 2.866758 3.709312 6.205278 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457935 4.455186 4.811632 7.233168 7.034611 45 H 6.338191 6.753941 8.535218 6.950275 4.843799 46 H 4.576507 5.518799 6.321877 4.472742 3.728925 47 H 8.292500 8.711050 10.397973 8.663970 6.866719 48 H 7.056636 7.811202 8.691444 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132819 6.915237 4.112018 4.747398 22 C 6.644242 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937635 7.779129 1.463986 9.284299 9.147339 25 C 4.561353 4.133159 7.410139 5.151623 4.764447 26 C 9.121610 9.109674 2.503674 10.488017 10.479495 27 C 8.189525 7.618626 2.481668 9.477546 8.978175 28 C 10.332904 10.122515 3.772718 11.688856 11.501402 29 C 9.516758 8.798196 3.758763 10.787561 10.145736 30 C 10.519778 9.991709 4.270894 11.834503 11.358795 31 C 11.868972 11.216735 5.694624 13.168425 12.572307 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953702 4.202042 4.712420 4.239625 5.204925 35 H 4.546918 3.780459 4.080559 5.564569 4.938327 36 H 3.360267 2.960920 5.333394 4.143556 3.810359 37 H 4.562564 4.593469 4.286897 5.526245 5.547661 38 H 3.975307 2.859802 4.931767 5.023495 4.171705 39 H 3.352227 1.084794 6.559273 3.870277 2.149071 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304542 4.625574 7.149603 3.949610 5.126900 43 H 7.556700 8.270394 2.221127 8.909116 9.537269 44 H 5.442336 4.662471 8.145650 5.907555 5.177381 45 H 9.206430 9.464173 2.733837 10.581693 10.814137 46 H 7.460306 6.697842 2.672942 8.696706 8.036805 47 H 11.246463 11.135025 4.648315 12.614023 12.515303 48 H 9.887340 8.919510 4.628504 11.099326 10.227213 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715850 8.826914 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234159 0.000000 26 C 8.981402 3.011713 11.080040 1.404342 9.261850 27 C 8.359427 3.777738 9.799747 1.403848 8.266762 28 C 10.103771 4.394477 12.196942 2.426249 10.189299 29 C 9.553240 4.954470 11.041514 2.426297 9.290098 30 C 10.372548 5.211439 12.188592 2.807018 10.209949 31 C 11.645190 6.610795 13.462795 4.230759 11.347719 32 H 4.770000 4.221318 4.859739 5.680579 5.927198 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422580 5.192515 6.020993 4.134866 35 H 6.310532 4.895821 5.697985 4.861719 6.502512 36 H 5.952620 5.809977 4.304384 6.361606 6.444821 37 H 6.866543 4.715936 5.935544 5.297396 7.529011 38 H 3.742340 5.586284 5.068580 5.674462 3.229595 39 H 4.618487 7.203053 3.374069 7.385817 4.196535 40 H 4.577167 8.523344 2.162685 10.010632 5.859953 41 H 5.573529 9.382946 2.144536 9.808625 5.262130 42 H 1.081447 6.861781 4.813634 8.359140 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844127 1.080972 45 H 8.996189 2.704569 11.294481 2.164001 9.484769 46 H 7.834360 4.049564 8.919991 2.147520 7.655908 47 H 10.903337 5.051731 13.173586 3.409847 11.039522 48 H 9.984793 5.899787 11.222014 3.410148 9.529533 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741061 5.209339 6.884892 6.446819 7.200032 34 H 6.968987 6.610290 8.231658 7.929724 8.666337 35 H 6.237944 4.591992 7.165652 5.782386 6.978710 36 H 7.689029 6.282067 8.735392 7.520614 8.669845 37 H 6.525645 5.380223 7.588825 6.625050 7.640022 38 H 6.927716 5.477791 7.828268 6.573601 7.680973 39 H 8.745039 7.051315 9.651848 8.141086 9.390684 40 H 11.157760 10.306814 12.405430 11.642963 12.637150 41 H 11.167967 9.505739 12.116072 10.595914 11.863548 42 H 9.267095 8.844343 10.465032 10.091686 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871565 8.744932 10.700538 9.666195 10.613163 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525657 3.316514 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711521 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867186 4.030567 2.555720 3.492005 3.459659 39 H 10.549100 4.303485 4.500032 4.654180 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014382 5.802453 6.568517 6.208114 5.489295 42 H 12.167159 4.674464 3.657795 2.545815 6.692554 43 H 6.610311 5.158102 4.583007 5.177584 5.960976 44 H 11.668122 6.869326 4.780866 5.186826 7.116734 45 H 4.580516 6.830771 5.825701 6.881524 6.736958 46 H 4.595248 5.571590 4.830426 6.194140 3.668962 47 H 2.673512 8.947458 7.715792 9.021611 8.206357 48 H 2.673172 8.046935 7.012831 8.528807 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104049 4.639252 2.387842 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500612 4.299698 42 H 6.162540 6.978821 4.552290 5.275181 4.177122 43 H 6.856770 5.698230 6.559154 8.254743 9.361434 44 H 7.136285 8.290829 3.751838 4.565415 6.644434 45 H 8.031277 6.813741 7.362314 9.210994 11.165103 46 H 5.407507 4.681462 4.687165 6.078936 9.574622 47 H 9.740697 8.542523 8.813429 10.690442 13.293834 48 H 7.737330 6.977526 6.755387 8.162067 12.009009 41 42 43 44 45 41 H 0.000000 42 H 6.042024 0.000000 43 H 10.422132 7.509671 0.000000 44 H 5.473252 4.164447 9.284219 0.000000 45 H 11.576961 9.168723 2.217595 10.168290 0.000000 46 H 8.515175 8.369235 4.798170 8.110257 4.296964 47 H 13.152769 11.223700 4.673011 11.555616 2.455545 48 H 10.572273 10.600297 6.336224 9.806972 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831557140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 956. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1301 815. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000604 -0.000004493 -0.000002130 2 9 -0.000000401 -0.000003191 -0.000002492 3 9 0.000000435 0.000002267 -0.000003299 4 8 0.000000281 0.000002028 0.000000678 5 7 -0.000000298 -0.000001685 0.000003099 6 7 -0.000000012 -0.000000331 -0.000001172 7 7 -0.000000078 0.000000314 0.000004484 8 7 -0.000000330 -0.000001690 0.000005065 9 7 0.000000363 0.000003339 0.000003537 10 6 0.000000030 0.000000082 -0.000000441 11 6 -0.000000007 -0.000000507 -0.000002623 12 6 -0.000000333 -0.000001993 0.000001267 13 6 0.000000142 0.000000679 -0.000001224 14 6 0.000000349 0.000001613 -0.000004167 15 6 -0.000000167 -0.000001478 -0.000001939 16 6 -0.000000102 -0.000000980 -0.000002224 17 6 0.000000429 0.000002906 -0.000001013 18 6 -0.000000248 -0.000001692 -0.000000645 19 6 -0.000000008 -0.000000497 -0.000002945 20 6 0.000000561 0.000003471 -0.000001651 21 6 -0.000000536 -0.000002700 0.000003481 22 6 -0.000000575 -0.000004030 -0.000001077 23 6 0.000000323 0.000001751 -0.000002646 24 6 -0.000000116 -0.000000655 0.000000237 25 6 -0.000000157 0.000000147 0.000005663 26 6 -0.000000321 -0.000001999 0.000000794 27 6 0.000000219 0.000001747 0.000000566 28 6 -0.000000194 -0.000000984 0.000001653 29 6 0.000000338 0.000002782 0.000001389 30 6 0.000000111 0.000001416 0.000001976 31 6 0.000000474 0.000002532 0.000002705 32 1 -0.000000186 -0.000001841 -0.000003593 33 1 -0.000000371 -0.000002093 0.000002090 34 1 -0.000000547 -0.000003614 0.000000403 35 1 0.000000527 0.000002962 -0.000003234 36 1 0.000000469 0.000002323 -0.000004699 37 1 0.000000322 0.000001157 -0.000005747 38 1 0.000000264 0.000002123 0.000002226 39 1 0.000000635 0.000004214 -0.000000223 40 1 -0.000000177 -0.000001838 -0.000003680 41 1 0.000000816 0.000005214 -0.000001461 42 1 -0.000000695 -0.000004274 0.000002489 43 1 -0.000000787 -0.000005459 -0.000000839 44 1 0.000000032 0.000001402 0.000006996 45 1 -0.000000593 -0.000003863 0.000000520 46 1 0.000000408 0.000002795 0.000000174 47 1 -0.000000341 -0.000002033 0.000002018 48 1 0.000000652 0.000004655 0.000001655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006996 RMS 0.000002226 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 0.000000015 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 92 Trust test= 0.00D+00 RLast= 6.49D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -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 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00287 0.00482 0.00538 Eigenvalues --- 0.00549 0.00988 0.01327 0.01477 0.01502 Eigenvalues --- 0.01521 0.01806 0.01906 0.02033 0.02043 Eigenvalues --- 0.02116 0.02123 0.02133 0.02158 0.02171 Eigenvalues --- 0.02177 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02285 0.02363 Eigenvalues --- 0.02393 0.02472 0.02882 0.03906 0.04090 Eigenvalues --- 0.04724 0.04915 0.05067 0.05482 0.05636 Eigenvalues --- 0.05677 0.05913 0.06283 0.06455 0.07060 Eigenvalues --- 0.07859 0.08259 0.08334 0.09301 0.12391 Eigenvalues --- 0.14627 0.15734 0.15801 0.15992 0.16001 Eigenvalues --- 0.16005 0.16006 0.16011 0.16016 0.16024 Eigenvalues --- 0.16062 0.16080 0.16141 0.16382 0.17407 Eigenvalues --- 0.17683 0.19404 0.19647 0.21236 0.22000 Eigenvalues --- 0.22560 0.23076 0.23414 0.23451 0.23835 Eigenvalues --- 0.24197 0.24323 0.24719 0.24953 0.24996 Eigenvalues --- 0.25109 0.25290 0.25788 0.26051 0.27244 Eigenvalues --- 0.27455 0.28913 0.29463 0.30368 0.31110 Eigenvalues --- 0.32310 0.33280 0.33823 0.34368 0.34425 Eigenvalues --- 0.34515 0.34558 0.34664 0.34823 0.35357 Eigenvalues --- 0.35384 0.35489 0.35523 0.35574 0.35659 Eigenvalues --- 0.35696 0.35831 0.36006 0.36081 0.36688 Eigenvalues --- 0.37015 0.41636 0.42270 0.42575 0.43104 Eigenvalues --- 0.43304 0.44146 0.45191 0.45361 0.45881 Eigenvalues --- 0.46769 0.47109 0.47269 0.47397 0.47731 Eigenvalues --- 0.47996 0.48322 0.49832 0.50519 0.51201 Eigenvalues --- 0.52207 0.53617 0.54793 0.55555 0.58961 Eigenvalues --- 0.62586 0.63175 1.22847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.58800409D-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= 1.07399602D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 -0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A22 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A25 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A26 1.89985 -0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 -0.00000 0.00000 -0.00000 -0.00000 2.14108 A28 2.11251 0.00000 0.00000 0.00000 0.00000 2.11251 A29 2.02955 -0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 -0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.98678 0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 -0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A40 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A41 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A42 2.13349 0.00000 0.00000 0.00000 0.00000 2.13349 A43 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 0.00000 0.00000 0.00000 0.00000 2.00094 A46 2.08128 -0.00000 0.00000 -0.00000 -0.00000 2.08128 A47 2.20096 0.00000 0.00000 0.00000 0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 -0.00000 -0.00000 2.11310 A50 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A54 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A55 2.13616 0.00000 0.00000 -0.00000 -0.00000 2.13616 A56 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A58 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A59 2.25044 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2.08973 A78 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A79 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A80 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A81 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14171 A85 3.14211 0.00000 0.00000 0.00000 0.00000 3.14211 D1 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D2 -3.12823 0.00000 0.00000 -0.00000 -0.00000 -3.12823 D3 -0.00655 -0.00000 0.00000 -0.00000 -0.00000 -0.00655 D4 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D5 -2.87460 0.00000 0.00000 0.00000 0.00000 -2.87460 D6 -0.79951 0.00000 0.00000 0.00000 0.00000 -0.79951 D7 1.32431 -0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.00385 -0.00000 0.00000 -0.00000 -0.00000 3.00384 D9 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D10 -1.03696 0.00000 0.00000 0.00000 0.00000 -1.03696 D11 1.04758 -0.00000 0.00000 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0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.511762D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463333 2.590222 2 9 0 -3.559236 -1.032241 1.725580 3 9 0 -6.951385 -0.992168 -1.509286 4 8 0 -0.808943 0.390011 -1.203143 5 7 0 -2.248180 1.997367 0.860093 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025976 2.787794 -0.225279 8 7 0 -3.928462 3.412570 0.843224 9 7 0 8.788624 0.601332 -1.730257 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504852 0.246832 12 6 0 -1.420193 0.829670 1.081703 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975011 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816878 0.439991 17 6 0 -3.441784 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130731 20 6 0 -4.769497 -0.370993 -2.151257 21 6 0 -3.388888 2.375585 1.466478 22 6 0 2.413389 -1.098334 2.367220 23 6 0 -5.663614 -0.796057 -1.180322 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062771 3.616442 -0.179609 26 6 0 5.137467 -0.439738 1.264466 27 6 0 4.124790 -0.398465 -0.927107 28 6 0 6.368048 -0.137394 0.709301 29 6 0 5.351212 -0.096010 -1.494298 30 6 0 6.486147 0.037159 -0.679482 31 6 0 7.750336 0.347188 -1.256326 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378954 1.148511 1.184841 34 1 0 -1.743000 0.371847 2.017645 35 1 0 -0.114834 -1.967037 -1.734305 36 1 0 -1.749477 -2.572389 -1.408166 37 1 0 -0.344341 -3.385410 -0.699416 38 1 0 -1.062431 1.327940 -1.271247 39 1 0 -2.720119 0.155201 -2.527648 40 1 0 -5.976211 -1.355164 0.885323 41 1 0 -5.111554 -0.201555 -3.165474 42 1 0 -3.769934 1.876584 2.347006 43 1 0 3.086804 -1.061549 3.211687 44 1 0 -3.185820 4.400341 -0.913681 45 1 0 5.065971 -0.571317 2.339736 46 1 0 3.243804 -0.501675 -1.551119 47 1 0 7.244011 -0.034489 1.340908 48 1 0 5.441027 0.039106 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422814 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055693 2.985288 0.000000 6 N 2.573682 5.379541 8.719003 3.124943 4.937533 7 N 5.808851 4.555151 6.340066 2.861250 1.360949 8 N 6.984106 4.546561 5.837301 4.801549 2.196913 9 N 9.350947 12.925983 15.822009 9.614354 11.422341 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376087 2.812892 5.003904 15 C 1.756516 4.175322 7.838918 2.983346 4.312889 16 C 5.204932 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285948 9.968466 4.345193 5.724409 19 C 6.526275 2.340731 2.347198 4.869333 4.338715 20 C 7.363040 4.114832 2.357672 4.142950 4.586328 21 C 5.760772 3.421904 5.734834 4.210166 1.346093 22 C 1.710956 6.007356 10.135955 5.034490 5.795259 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673166 11.129759 5.174543 6.764821 25 C 6.932886 5.048413 6.174840 4.066599 2.089484 26 C 4.689985 8.729051 12.415282 6.491330 7.787861 27 C 4.984894 8.153691 11.107343 5.003959 7.039094 28 C 6.064859 10.019208 13.529969 7.446126 8.878025 29 C 6.297766 9.520516 12.335202 6.186153 8.226551 30 C 6.765227 10.384491 13.502421 7.322367 9.083016 31 C 8.184376 11.777139 14.764772 8.559552 10.352423 32 H 2.793324 2.390134 6.095945 3.302432 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909373 2.513880 5.196015 36 H 4.847509 3.932893 5.437570 3.114875 5.126048 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100158 4.559107 6.333983 0.973964 2.529179 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946316 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765832 5.407343 42 H 5.630735 2.981916 5.763883 4.856020 2.131017 43 H 2.444739 6.810229 11.093135 6.064206 6.583997 44 H 7.886948 6.051288 6.604043 4.670769 3.130452 45 H 4.407689 8.659321 12.625725 6.927536 7.892040 46 H 4.925533 7.569650 10.207067 4.164246 6.497772 47 H 6.759200 10.856041 14.510343 8.455913 9.719122 48 H 7.127218 10.028923 12.480157 6.406679 8.643152 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619681 11.135580 13.275923 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652324 2.430931 3.608275 10.591469 1.545994 13 C 4.679385 3.327900 4.134500 11.881995 1.529524 14 C 2.976087 5.405381 6.876974 10.040333 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547014 4.134707 4.248639 12.988958 2.566929 17 C 5.484115 3.634068 4.472935 12.254993 2.548076 18 C 1.377707 6.113935 7.898170 6.863909 4.426150 19 C 6.871680 5.021773 4.692795 14.276932 3.859007 20 C 6.819275 4.605891 4.897918 13.599461 3.841158 21 C 6.169118 2.211219 1.324735 12.714515 3.513283 22 C 2.318429 6.444456 7.930315 7.766712 4.747157 23 C 7.395596 5.195046 4.981769 14.530049 4.325591 24 C 2.451993 6.931051 8.879271 5.400051 5.563462 25 C 6.589832 1.328040 1.355423 12.326840 4.068480 26 C 3.742156 7.996950 9.859451 4.835612 6.806833 27 C 2.835486 6.962523 9.083662 4.836941 5.711502 28 C 4.878230 8.938109 10.892120 3.515160 7.933164 29 C 4.220057 8.021822 10.192472 3.515362 7.011797 30 C 5.078022 8.957038 11.053330 2.593033 8.031029 31 C 6.468525 10.128963 12.255570 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100754 2.718155 4.223939 9.635440 2.160940 34 H 4.053849 3.308714 3.924474 11.180991 2.202421 35 H 2.748632 5.342101 7.080083 9.266505 2.814870 36 H 4.022579 5.496110 6.755476 11.010351 2.758400 37 H 3.185462 6.415696 7.838252 10.018374 3.494471 38 H 3.844709 2.038048 4.126839 9.888475 1.933413 39 H 5.241818 3.565569 4.840798 11.544957 2.714131 40 H 7.613263 5.831115 5.189059 15.121822 4.720515 41 H 7.551186 5.205933 5.525510 13.997122 4.713092 42 H 6.470543 3.238572 2.155398 13.265283 3.897933 43 H 3.361379 7.264344 8.651087 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589145 4.909543 45 H 4.100724 8.255825 9.950413 5.638981 7.042294 46 H 2.457602 6.352088 8.514433 5.656302 4.991692 47 H 5.844515 9.815849 11.702737 3.496020 8.886748 48 H 4.851997 8.294297 10.526045 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849725 5.839963 20 C 4.738199 4.807438 2.440928 4.651969 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168727 6.526354 24 C 4.931253 5.629300 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681894 8.310134 6.608632 4.722099 27 C 5.223539 6.024157 7.124955 5.282937 4.129372 28 C 7.354531 7.856882 9.433623 7.668510 5.972019 29 C 6.587099 7.303738 8.403613 6.555107 5.513702 30 C 7.547082 8.138800 9.484078 7.653672 6.311991 31 C 8.918645 9.476169 10.789513 8.949958 7.718548 32 H 1.096073 2.804569 2.641997 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895141 2.130899 3.585316 4.907083 40 H 5.174514 5.056616 3.427929 5.639416 6.491371 41 H 5.617772 5.720846 3.426245 5.351356 7.005324 42 H 4.940578 2.866759 3.709312 6.205279 5.546318 43 H 4.943032 5.331657 7.141329 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753943 8.535219 6.950274 4.843799 46 H 4.576507 5.518795 6.321876 4.472743 3.728925 47 H 8.292500 8.711051 10.397974 8.663970 6.866719 48 H 7.056636 7.811198 8.691443 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652943 6.785302 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398248 4.132818 6.915236 4.112020 4.747398 22 C 6.644241 7.238613 1.376670 8.005041 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147340 25 C 4.561355 4.133157 7.410138 5.151625 4.764446 26 C 9.121609 9.109676 2.503674 10.488017 10.479496 27 C 8.189524 7.618626 2.481668 9.477545 8.978176 28 C 10.332904 10.122517 3.772718 11.688856 11.501403 29 C 9.516757 8.798197 3.758763 10.787560 10.145736 30 C 10.519778 9.991709 4.270894 11.834503 11.358796 31 C 11.868972 11.216736 5.694624 13.168425 12.572308 32 H 2.771007 3.854334 4.307780 4.000757 4.827648 33 H 4.134161 4.467380 3.689339 5.458064 5.719730 34 H 2.953701 4.202042 4.712419 4.239625 5.204924 35 H 4.546919 3.780461 4.080558 5.564570 4.938330 36 H 3.360267 2.960921 5.333394 4.143557 3.810361 37 H 4.562564 4.593470 4.286898 5.526246 5.547663 38 H 3.975308 2.859803 4.931767 5.023496 4.171706 39 H 3.352227 1.084794 6.559274 3.870277 2.149071 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304544 4.625574 7.149602 3.949612 5.126899 43 H 7.556700 8.270394 2.221127 8.909115 9.537270 44 H 5.442338 4.662470 8.145649 5.907556 5.177380 45 H 9.206430 9.464175 2.733837 10.581693 10.814138 46 H 7.460305 6.697842 2.672942 8.696706 8.036805 47 H 11.246463 11.135027 4.648315 12.614023 12.515304 48 H 9.887339 8.919510 4.628504 11.099326 10.227213 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715850 8.826914 0.000000 24 C 8.015675 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218808 8.234157 0.000000 26 C 8.981402 3.011713 11.080041 1.404342 9.261850 27 C 8.359423 3.777738 9.799747 1.403848 8.266757 28 C 10.103770 4.394477 12.196942 2.426249 10.189298 29 C 9.553236 4.954470 11.041514 2.426297 9.290093 30 C 10.372545 5.211439 12.188592 2.807018 10.209945 31 C 11.645186 6.610796 13.462795 4.230760 11.347715 32 H 4.770002 4.221318 4.859738 5.680579 5.927198 33 H 3.262626 3.774059 6.107616 4.757474 3.892978 34 H 2.650980 4.422580 5.192514 6.020992 4.134867 35 H 6.310532 4.895821 5.697987 4.861719 6.502511 36 H 5.952620 5.809977 4.304386 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586285 5.068581 5.674461 3.229594 39 H 4.618485 7.203054 3.374069 7.385818 4.196533 40 H 4.577169 8.523343 2.162685 10.010631 5.859956 41 H 5.573528 9.382947 2.144536 9.808627 5.262128 42 H 1.081447 6.861781 4.813634 8.359139 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438114 44 H 3.131458 8.505933 5.763082 8.844124 1.080972 45 H 8.996191 2.704569 11.294482 2.164001 9.484771 46 H 7.834354 4.049564 8.919991 2.147520 7.655900 47 H 10.903337 5.051731 13.173587 3.409847 11.039522 48 H 9.984787 5.899787 11.222014 3.410148 9.529525 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741061 5.209335 6.884891 6.446815 7.200029 34 H 6.968987 6.610288 8.231658 7.929721 8.666336 35 H 6.237943 4.591993 7.165651 5.782387 6.978711 36 H 7.689029 6.282068 8.735392 7.520615 8.669846 37 H 6.525645 5.380225 7.588825 6.625052 7.640023 38 H 6.927717 5.477788 7.828269 6.573599 7.680972 39 H 8.745041 7.051315 9.651850 8.141087 9.390686 40 H 11.157760 10.306813 12.405429 11.642962 12.637149 41 H 11.167969 9.505740 12.116074 10.595916 11.863549 42 H 9.267095 8.844339 10.465031 10.091682 10.850361 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871565 8.744926 10.700537 9.666189 10.613159 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525654 3.316514 0.000000 34 H 10.042058 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277594 4.711521 0.000000 36 H 9.939489 2.498364 4.737838 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555719 3.492005 3.459659 39 H 10.549102 4.303485 4.500032 4.654179 3.452650 40 H 13.996527 4.535661 6.139005 4.710074 6.449231 41 H 13.014384 5.802453 6.568517 6.208113 5.489297 42 H 12.167156 4.674466 3.657795 2.545815 6.692554 43 H 6.610311 5.158102 4.583008 5.177584 5.960976 44 H 11.668118 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825702 6.881525 6.736957 46 H 4.595249 5.571590 4.830421 6.194137 3.668963 47 H 2.673512 8.947458 7.715793 9.021611 8.206356 48 H 2.673172 8.046935 7.012826 8.528804 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962744 4.801908 0.000000 39 H 3.104050 4.639254 2.387842 0.000000 40 H 4.960545 6.192839 5.999590 4.952950 0.000000 41 H 4.473538 6.240569 4.724706 2.500612 4.299698 42 H 6.162542 6.978822 4.552289 5.275180 4.177125 43 H 6.856770 5.698229 6.559155 8.254744 9.361433 44 H 7.136285 8.290829 3.751837 4.565412 6.644437 45 H 8.031276 6.813739 7.362315 9.210996 11.165103 46 H 5.407508 4.681465 4.687161 6.078936 9.574621 47 H 9.740697 8.542522 8.813430 10.690444 13.293834 48 H 7.737331 6.977528 6.755383 8.162067 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509671 0.000000 44 H 5.473250 4.164447 9.284219 0.000000 45 H 11.576963 9.168724 2.217595 10.168292 0.000000 46 H 8.515175 8.369230 4.798170 8.110249 4.296964 47 H 13.152771 11.223700 4.673012 11.555617 2.455545 48 H 10.572274 10.600292 6.336224 9.806963 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831440201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2580. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3032 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2051 113. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000615 -0.000004478 -0.000002153 2 9 -0.000000423 -0.000003165 -0.000002552 3 9 0.000000407 0.000002263 -0.000003314 4 8 0.000000285 0.000001987 0.000000657 5 7 -0.000000411 -0.000001591 0.000003149 6 7 0.000000029 -0.000000278 -0.000001138 7 7 -0.000000035 0.000000192 0.000004521 8 7 -0.000000407 -0.000001686 0.000005143 9 7 0.000000455 0.000003365 0.000003480 10 6 0.000000018 0.000000089 -0.000000434 11 6 -0.000000000 -0.000000496 -0.000002614 12 6 -0.000000323 -0.000001945 0.000001276 13 6 0.000000115 0.000000645 -0.000001221 14 6 0.000000348 0.000001619 -0.000004167 15 6 -0.000000229 -0.000001528 -0.000001912 16 6 -0.000000088 -0.000000984 -0.000002204 17 6 0.000000497 0.000002903 -0.000000953 18 6 -0.000000108 -0.000001694 -0.000000645 19 6 0.000000040 -0.000000492 -0.000002929 20 6 0.000000538 0.000003475 -0.000001692 21 6 -0.000000410 -0.000002756 0.000003375 22 6 -0.000000556 -0.000004014 -0.000001155 23 6 0.000000330 0.000001745 -0.000002593 24 6 -0.000000078 -0.000000649 0.000000238 25 6 -0.000000155 0.000000168 0.000005690 26 6 -0.000000532 -0.000002030 0.000000683 27 6 0.000000189 0.000001721 0.000000779 28 6 -0.000000247 -0.000001028 0.000001933 29 6 0.000000102 0.000002756 0.000001249 30 6 0.000000080 0.000001412 0.000001957 31 6 0.000000597 0.000002555 0.000002683 32 1 -0.000000173 -0.000001836 -0.000003602 33 1 -0.000000370 -0.000002114 0.000002098 34 1 -0.000000544 -0.000003595 0.000000378 35 1 0.000000524 0.000002960 -0.000003233 36 1 0.000000464 0.000002323 -0.000004703 37 1 0.000000320 0.000001158 -0.000005747 38 1 0.000000251 0.000002120 0.000002223 39 1 0.000000641 0.000004222 -0.000000240 40 1 -0.000000176 -0.000001835 -0.000003690 41 1 0.000000813 0.000005217 -0.000001473 42 1 -0.000000692 -0.000004252 0.000002449 43 1 -0.000000816 -0.000005460 -0.000000862 44 1 0.000000028 0.000001411 0.000006992 45 1 -0.000000554 -0.000003847 0.000000481 46 1 0.000000455 0.000002800 0.000000162 47 1 -0.000000279 -0.000002017 0.000002011 48 1 0.000000697 0.000004663 0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006992 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000041 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 93 Trust test= 0.00D+00 RLast= 6.56D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -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 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00217 0.00287 0.00482 0.00539 Eigenvalues --- 0.00549 0.00988 0.01327 0.01477 0.01501 Eigenvalues --- 0.01521 0.01806 0.01906 0.02033 0.02043 Eigenvalues --- 0.02116 0.02122 0.02133 0.02158 0.02171 Eigenvalues --- 0.02177 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02285 0.02366 Eigenvalues --- 0.02392 0.02472 0.02881 0.03907 0.04095 Eigenvalues --- 0.04726 0.04916 0.05067 0.05482 0.05636 Eigenvalues --- 0.05677 0.05913 0.06286 0.06459 0.07060 Eigenvalues --- 0.07854 0.08261 0.08334 0.09301 0.12388 Eigenvalues --- 0.14619 0.15735 0.15793 0.15992 0.16001 Eigenvalues --- 0.16005 0.16006 0.16011 0.16018 0.16025 Eigenvalues --- 0.16063 0.16081 0.16141 0.16384 0.17411 Eigenvalues --- 0.17684 0.19406 0.19650 0.21237 0.21996 Eigenvalues --- 0.22559 0.23043 0.23415 0.23450 0.23838 Eigenvalues --- 0.24196 0.24320 0.24720 0.24953 0.24996 Eigenvalues --- 0.25112 0.25291 0.25787 0.26050 0.27248 Eigenvalues --- 0.27448 0.28891 0.29456 0.30369 0.31123 Eigenvalues --- 0.32310 0.33281 0.33821 0.34364 0.34438 Eigenvalues --- 0.34515 0.34559 0.34669 0.34823 0.35357 Eigenvalues --- 0.35385 0.35490 0.35523 0.35579 0.35661 Eigenvalues --- 0.35699 0.35827 0.35995 0.36082 0.36703 Eigenvalues --- 0.37010 0.41632 0.42273 0.42550 0.43061 Eigenvalues --- 0.43333 0.44173 0.45233 0.45371 0.45949 Eigenvalues --- 0.46770 0.47112 0.47294 0.47437 0.47739 Eigenvalues --- 0.48008 0.48297 0.49844 0.50548 0.51198 Eigenvalues --- 0.52214 0.53629 0.54793 0.55556 0.58965 Eigenvalues --- 0.62585 0.63170 1.22820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-9.99824261D-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= 1.07315791D-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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 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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=-7.390542D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463331 2.590221 2 9 0 -3.559236 -1.032240 1.725579 3 9 0 -6.951385 -0.992168 -1.509287 4 8 0 -0.808944 0.390013 -1.203143 5 7 0 -2.248181 1.997367 0.860096 6 7 0 1.598802 -1.026098 0.197809 7 7 0 -2.025978 2.787795 -0.225276 8 7 0 -3.928464 3.412568 0.843230 9 7 0 8.788627 0.601327 -1.730257 10 6 0 -1.522583 -0.148612 -0.111015 11 6 0 -0.843422 -1.504851 0.246831 12 6 0 -1.420194 0.829670 1.081703 13 6 0 -2.986391 -0.387952 -0.484413 14 6 0 -0.758663 -2.413162 -0.975013 15 6 0 0.514968 -1.314129 0.856836 16 6 0 -3.938973 -0.816877 0.439991 17 6 0 -3.441784 -0.172457 -1.786961 18 6 0 2.686995 -0.897976 1.032971 19 6 0 -5.272551 -1.026810 0.130730 20 6 0 -4.769497 -0.370993 -2.151257 21 6 0 -3.388889 2.375583 1.466482 22 6 0 2.413389 -1.098333 2.367219 23 6 0 -5.663614 -0.796057 -1.180323 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062775 3.616442 -0.179604 26 6 0 5.137466 -0.439730 1.264467 27 6 0 4.124792 -0.398474 -0.927109 28 6 0 6.368047 -0.137387 0.709302 29 6 0 5.351215 -0.096020 -1.494300 30 6 0 6.486148 0.037156 -0.679482 31 6 0 7.750339 0.347185 -1.256325 32 1 0 -1.484367 -1.973051 1.002711 33 1 0 -0.378955 1.148512 1.184841 34 1 0 -1.742999 0.371846 2.017645 35 1 0 -0.114834 -1.967034 -1.734307 36 1 0 -1.749477 -2.572386 -1.408168 37 1 0 -0.344341 -3.385408 -0.699419 38 1 0 -1.062433 1.327942 -1.271247 39 1 0 -2.720118 0.155201 -2.527649 40 1 0 -5.976211 -1.355164 0.885322 41 1 0 -5.111553 -0.201555 -3.165475 42 1 0 -3.769935 1.876580 2.347009 43 1 0 3.086804 -1.061549 3.211686 44 1 0 -3.185824 4.400342 -0.913675 45 1 0 5.065968 -0.571302 2.339738 46 1 0 3.243808 -0.501689 -1.551122 47 1 0 7.244009 -0.034476 1.340911 48 1 0 5.441032 0.039089 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422813 0.000000 3 F 8.743196 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898923 3.412688 6.055693 2.985288 0.000000 6 N 2.573682 5.379542 8.719003 3.124944 4.937534 7 N 5.808850 4.555149 6.340066 2.861251 1.360949 8 N 6.984104 4.546557 5.837301 4.801551 2.196913 9 N 9.350947 12.925984 15.822011 9.614357 11.422346 10 C 3.771018 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503229 2.908055 6.373884 2.405711 1.448513 13 C 4.961955 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128360 6.376087 2.812892 5.003904 15 C 1.756516 4.175323 7.838917 2.983346 4.312889 16 C 5.204931 1.357689 3.592358 3.735446 3.309869 17 C 6.201117 3.618143 3.614738 2.754825 3.624877 18 C 2.543710 6.285948 9.968466 4.345194 5.724410 19 C 6.526274 2.340731 2.347198 4.869333 4.338714 20 C 7.363039 4.114832 2.357673 4.142950 4.586329 21 C 5.760769 3.421901 5.734835 4.210167 1.346092 22 C 1.710956 6.007356 10.135954 5.034490 5.795258 23 C 7.475525 3.595616 1.343515 4.997510 4.861245 24 C 3.976588 7.673167 11.129760 5.174544 6.764822 25 C 6.932884 5.048410 6.174839 4.066600 2.089484 26 C 4.689984 8.729050 12.415281 6.491329 7.787858 27 C 4.984893 8.153693 11.107345 5.003964 7.039101 28 C 6.064859 10.019208 13.529969 7.446126 8.878024 29 C 6.297766 9.520518 12.335204 6.186158 8.226559 30 C 6.765227 10.384492 13.502422 7.322370 9.083020 31 C 8.184376 11.777141 14.764774 8.559555 10.352427 32 H 2.793324 2.390135 6.095945 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153493 2.314190 6.436386 3.353546 2.058507 35 H 4.440151 4.970771 6.909372 2.513880 5.196015 36 H 4.847509 3.932894 5.437570 3.114875 5.126049 37 H 3.965922 4.664073 7.073650 3.837108 5.918696 38 H 5.100157 4.559106 6.333982 0.973964 2.529180 39 H 6.395383 4.494895 4.500793 2.337101 3.884985 40 H 6.946315 2.579163 2.610916 5.840204 5.013811 41 H 8.316083 5.198282 2.598656 4.765831 5.407345 42 H 5.630731 2.981912 5.763884 4.856020 2.131017 43 H 2.444739 6.810229 11.093134 6.064206 6.583996 44 H 7.886947 6.051284 6.604042 4.670770 3.130451 45 H 4.407689 8.659318 12.625723 6.927533 7.892032 46 H 4.925533 7.569654 10.207070 4.164254 6.497784 47 H 6.759200 10.856040 14.510341 8.455912 9.719118 48 H 7.127218 10.028926 12.480160 6.406686 8.643163 6 7 8 9 10 6 N 0.000000 7 N 5.278618 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619681 11.135587 13.275930 0.000000 10 C 3.257053 2.981434 4.402368 10.464483 0.000000 11 C 2.489190 4.477514 5.835596 10.055906 1.558427 12 C 3.652325 2.430931 3.608275 10.591472 1.545994 13 C 4.679385 3.327899 4.134500 11.881997 1.529523 14 C 2.976087 5.405381 6.876974 10.040333 2.541310 15 C 1.300759 4.945013 6.487367 8.877807 2.539051 16 C 5.547015 4.134705 4.248637 12.988960 2.566929 17 C 5.484115 3.634069 4.472937 12.254995 2.548076 18 C 1.377707 6.113936 7.898170 6.863909 4.426150 19 C 6.871680 5.021772 4.692793 14.276934 3.859007 20 C 6.819274 4.605892 4.897920 13.599463 3.841158 21 C 6.169118 2.211219 1.324735 12.714520 3.513283 22 C 2.318429 6.444455 7.930313 7.766712 4.747156 23 C 7.395596 5.195045 4.981770 14.530051 4.325591 24 C 2.451993 6.931054 8.879273 5.400051 5.563463 25 C 6.589834 1.328040 1.355423 12.326847 4.068480 26 C 3.742156 7.996948 9.859448 4.835613 6.806831 27 C 2.835486 6.962532 9.083671 4.836942 5.711505 28 C 4.878230 8.938109 10.892119 3.515161 7.933164 29 C 4.220057 8.021832 10.192481 3.515363 7.011800 30 C 5.078022 8.957043 11.053335 2.593034 8.031030 31 C 6.468525 10.128969 12.255576 1.169291 9.356529 32 H 3.324232 4.946408 5.916412 10.937594 2.137855 33 H 3.100755 2.718155 4.223939 9.635443 2.160940 34 H 4.053848 3.308713 3.924474 11.180992 2.202421 35 H 2.748632 5.342101 7.080084 9.266505 2.814870 36 H 4.022579 5.496111 6.755476 11.010351 2.758400 37 H 3.185461 6.415696 7.838252 10.018372 3.494471 38 H 3.844710 2.038049 4.126840 9.888480 1.933413 39 H 5.241818 3.565571 4.840801 11.544959 2.714131 40 H 7.613263 5.831112 5.189056 15.121824 4.720514 41 H 7.551186 5.205935 5.525513 13.997124 4.713092 42 H 6.470544 3.238572 2.155398 13.265287 3.897933 43 H 3.361378 7.264344 8.651086 7.726497 5.755019 44 H 7.319446 2.102247 2.148005 12.589154 4.909544 45 H 4.100724 8.255817 9.950404 5.638981 7.042291 46 H 2.457602 6.352104 8.514447 5.656303 4.991698 47 H 5.844516 9.815846 11.702733 3.496021 8.886746 48 H 4.851997 8.294311 10.526059 3.496104 7.386429 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524775 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558519 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456023 5.894904 4.266187 2.218537 19 C 4.456364 4.380814 2.452156 4.849725 5.839963 20 C 4.738198 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479520 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047412 5.294137 3.579479 25 C 5.597769 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681891 8.310132 6.608633 4.722099 27 C 5.223539 6.024162 7.124957 5.282934 4.129372 28 C 7.354531 7.856880 9.433623 7.668511 5.972019 29 C 6.587099 7.303743 8.403616 6.555105 5.513702 30 C 7.547082 8.138802 9.484080 7.653672 6.311992 31 C 8.918646 9.476172 10.789515 8.949958 7.718549 32 H 1.096073 2.804568 2.641997 2.152147 2.110166 33 H 2.852355 1.093835 3.456277 4.182663 2.640319 34 H 2.732583 1.090777 2.895446 4.204901 3.047689 35 H 2.160871 4.177970 3.507360 1.090905 2.745353 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765088 3.741319 39 H 3.738381 3.895142 2.130899 3.585314 4.907082 40 H 5.174514 5.056615 3.427929 5.639416 6.491371 41 H 5.617771 5.720847 3.426245 5.351354 7.005323 42 H 4.940577 2.866758 3.709313 6.205279 5.546317 43 H 4.943032 5.331656 7.141328 5.843195 3.496206 44 H 6.457935 4.455186 4.811632 7.233168 7.034611 45 H 6.338191 6.753936 8.535216 6.950276 4.843798 46 H 4.576507 5.518803 6.321881 4.472739 3.728925 47 H 8.292500 8.711047 10.397972 8.663972 6.866719 48 H 7.056636 7.811206 8.691447 6.854515 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398246 4.132820 6.915236 4.112019 4.747399 22 C 6.644240 7.238612 1.376670 8.005041 8.517013 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779130 1.463986 9.284299 9.147340 25 C 4.561353 4.133159 7.410140 5.151623 4.764448 26 C 9.121608 9.109674 2.503674 10.488016 10.479495 27 C 8.189526 7.618628 2.481668 9.477547 8.978178 28 C 10.332903 10.122516 3.772717 11.688855 11.501402 29 C 9.516759 8.798199 3.758762 10.787562 10.145739 30 C 10.519779 9.991711 4.270894 11.834504 11.358797 31 C 11.868974 11.216738 5.694625 13.168426 12.572310 32 H 2.771007 3.854333 4.307780 4.000757 4.827648 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953702 4.202043 4.712418 4.239625 5.204925 35 H 4.546919 3.780459 4.080559 5.564570 4.938328 36 H 3.360268 2.960920 5.333394 4.143557 3.810359 37 H 4.562564 4.593469 4.286898 5.526246 5.547661 38 H 3.975307 2.859802 4.931769 5.023495 4.171705 39 H 3.352227 1.084794 6.559274 3.870277 2.149071 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304543 4.625575 7.149602 3.949611 5.126901 43 H 7.556699 8.270394 2.221127 8.909114 9.537269 44 H 5.442336 4.662471 8.145650 5.907554 5.177381 45 H 9.206427 9.464172 2.733837 10.581690 10.814136 46 H 7.460309 6.697846 2.672942 8.696709 8.036809 47 H 11.246461 11.135025 4.648315 12.614022 12.515303 48 H 9.887343 8.919514 4.628504 11.099329 10.227217 21 22 23 24 25 21 C 0.000000 22 C 6.822452 0.000000 23 C 4.715851 8.826913 0.000000 24 C 8.015676 2.532543 9.799259 0.000000 25 C 2.087027 7.661840 5.218807 8.234160 0.000000 26 C 8.981398 3.011712 11.080040 1.404341 9.261847 27 C 8.359430 3.777737 9.799749 1.403848 8.266767 28 C 10.103768 4.394476 12.196942 2.426249 10.189298 29 C 9.553243 4.954470 11.041516 2.426297 9.290103 30 C 10.372548 5.211439 12.188593 2.807018 10.209951 31 C 11.645191 6.610796 13.462797 4.230760 11.347722 32 H 4.770001 4.221318 4.859738 5.680579 5.927198 33 H 3.262626 3.774058 6.107616 4.757475 3.892978 34 H 2.650980 4.422578 5.192515 6.020992 4.134866 35 H 6.310532 4.895822 5.697986 4.861720 6.502512 36 H 5.952620 5.809977 4.304385 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742340 5.586285 5.068580 5.674463 3.229595 39 H 4.618488 7.203053 3.374069 7.385818 4.196536 40 H 4.577167 8.523343 2.162685 10.010632 5.859953 41 H 5.573530 9.382946 2.144536 9.808627 5.262131 42 H 1.081447 6.861779 4.813635 8.359139 3.148169 43 H 7.536193 1.080725 9.794388 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844128 1.080972 45 H 8.996182 2.704568 11.294479 2.164001 9.484763 46 H 7.834366 4.049564 8.919994 2.147520 7.655916 47 H 10.903333 5.051731 13.173585 3.409847 11.039518 48 H 9.984798 5.899787 11.222018 3.410148 9.529541 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403474 0.000000 31 C 3.714934 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137277 8.069459 7.515550 8.390461 33 H 5.741058 5.209341 6.884890 6.446821 7.200032 34 H 6.968983 6.610291 8.231655 7.929725 8.666337 35 H 6.237945 4.591991 7.165653 5.782386 6.978711 36 H 7.689030 6.282066 8.735393 7.520614 8.669846 37 H 6.525647 5.380220 7.588826 6.625048 7.640021 38 H 6.927716 5.477796 7.828269 6.573606 7.680976 39 H 8.745039 7.051318 9.651850 8.141090 9.390687 40 H 11.157758 10.306815 12.405429 11.642964 12.637150 41 H 11.167967 9.505742 12.116073 10.595918 11.863550 42 H 9.267091 8.844345 10.465028 10.091688 10.850363 43 H 2.895434 4.318184 4.228777 5.310942 5.282413 44 H 9.871563 8.744937 10.700537 9.666201 10.613166 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873247 2.147882 3.409555 1.084962 2.157599 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525657 3.316514 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212492 3.060543 4.277595 4.711521 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867190 4.030567 2.555720 3.492005 3.459658 39 H 10.549104 4.303484 4.500032 4.654180 3.452648 40 H 13.996529 4.535661 6.139005 4.710074 6.449231 41 H 13.014386 5.802452 6.568517 6.208114 5.489295 42 H 12.167160 4.674465 3.657795 2.545815 6.692554 43 H 6.610311 5.158102 4.583007 5.177582 5.960977 44 H 11.668126 6.869326 4.780866 5.186826 7.116734 45 H 4.580517 6.830771 5.825695 6.881519 6.736959 46 H 4.595249 5.571589 4.830431 6.194143 3.668960 47 H 2.673512 8.947458 7.715789 9.021607 8.206358 48 H 2.673173 8.046934 7.012835 8.528809 5.965372 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962744 4.801907 0.000000 39 H 3.104048 4.639252 2.387842 0.000000 40 H 4.960545 6.192839 5.999589 4.952950 0.000000 41 H 4.473536 6.240567 4.724705 2.500612 4.299698 42 H 6.162541 6.978821 4.552290 5.275183 4.177123 43 H 6.856770 5.698230 6.559155 8.254743 9.361432 44 H 7.136285 8.290829 3.751839 4.565415 6.644434 45 H 8.031278 6.813744 7.362311 9.210993 11.165101 46 H 5.407505 4.681457 4.687173 6.078941 9.574624 47 H 9.740699 8.542525 8.813429 10.690443 13.293833 48 H 7.737329 6.977522 6.755393 8.162072 12.009011 41 42 43 44 45 41 H 0.000000 42 H 6.042025 0.000000 43 H 10.422132 7.509669 0.000000 44 H 5.473253 4.164447 9.284219 0.000000 45 H 11.576960 9.168716 2.217595 10.168284 0.000000 46 H 8.515179 8.369240 4.798169 8.110266 4.296964 47 H 13.152770 11.223695 4.673011 11.555613 2.455545 48 H 10.572278 10.600301 6.336224 9.806981 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935859 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831069943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2272 2048. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000619 -0.000004497 -0.000002107 2 9 -0.000000388 -0.000003213 -0.000002420 3 9 0.000000453 0.000002269 -0.000003290 4 8 0.000000276 0.000002031 0.000000684 5 7 -0.000000174 -0.000001678 0.000002989 6 7 -0.000000081 -0.000000338 -0.000001197 7 7 -0.000000145 0.000000365 0.000004458 8 7 -0.000000336 -0.000001633 0.000005001 9 7 0.000000271 0.000003317 0.000003580 10 6 0.000000053 0.000000091 -0.000000459 11 6 -0.000000018 -0.000000505 -0.000002637 12 6 -0.000000333 -0.000002004 0.000001262 13 6 0.000000158 0.000000702 -0.000001282 14 6 0.000000351 0.000001612 -0.000004180 15 6 -0.000000084 -0.000001458 -0.000001972 16 6 -0.000000097 -0.000000964 -0.000002239 17 6 0.000000393 0.000002903 -0.000001030 18 6 -0.000000448 -0.000001730 -0.000000676 19 6 -0.000000053 -0.000000509 -0.000002939 20 6 0.000000587 0.000003469 -0.000001626 21 6 -0.000000628 -0.000002690 0.000003535 22 6 -0.000000589 -0.000004045 -0.000000961 23 6 0.000000326 0.000001768 -0.000002713 24 6 -0.000000129 -0.000000658 0.000000228 25 6 -0.000000094 0.000000088 0.000005698 26 6 -0.000000022 -0.000001944 0.000000851 27 6 0.000000339 0.000001798 0.000000305 28 6 -0.000000098 -0.000000914 0.000001178 29 6 0.000000753 0.000002836 0.000001636 30 6 0.000000169 0.000001430 0.000001956 31 6 0.000000028 0.000002423 0.000002906 32 1 -0.000000193 -0.000001851 -0.000003574 33 1 -0.000000359 -0.000002097 0.000002090 34 1 -0.000000554 -0.000003629 0.000000437 35 1 0.000000525 0.000002963 -0.000003226 36 1 0.000000470 0.000002325 -0.000004699 37 1 0.000000321 0.000001159 -0.000005742 38 1 0.000000263 0.000002113 0.000002239 39 1 0.000000627 0.000004211 -0.000000209 40 1 -0.000000184 -0.000001842 -0.000003669 41 1 0.000000820 0.000005211 -0.000001444 42 1 -0.000000720 -0.000004305 0.000002544 43 1 -0.000000752 -0.000005456 -0.000000801 44 1 0.000000031 0.000001384 0.000007015 45 1 -0.000000628 -0.000003880 0.000000586 46 1 0.000000354 0.000002787 0.000000175 47 1 -0.000000445 -0.000002051 0.000001995 48 1 0.000000601 0.000004637 0.000001742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007015 RMS 0.000002228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000057 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 94 Trust test= 0.00D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -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 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00218 0.00287 0.00482 0.00537 Eigenvalues --- 0.00548 0.00988 0.01327 0.01477 0.01500 Eigenvalues --- 0.01521 0.01806 0.01906 0.02033 0.02043 Eigenvalues --- 0.02116 0.02122 0.02132 0.02158 0.02171 Eigenvalues --- 0.02177 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02285 0.02362 Eigenvalues --- 0.02394 0.02472 0.02882 0.03905 0.04093 Eigenvalues --- 0.04727 0.04918 0.05067 0.05482 0.05636 Eigenvalues --- 0.05677 0.05913 0.06285 0.06463 0.07062 Eigenvalues --- 0.07862 0.08260 0.08334 0.09301 0.12390 Eigenvalues --- 0.14633 0.15736 0.15794 0.15992 0.16001 Eigenvalues --- 0.16005 0.16006 0.16011 0.16018 0.16021 Eigenvalues --- 0.16062 0.16080 0.16147 0.16383 0.17413 Eigenvalues --- 0.17688 0.19398 0.19652 0.21229 0.22002 Eigenvalues --- 0.22558 0.23077 0.23416 0.23454 0.23835 Eigenvalues --- 0.24201 0.24323 0.24718 0.24952 0.24997 Eigenvalues --- 0.25109 0.25293 0.25793 0.26051 0.27238 Eigenvalues --- 0.27442 0.28942 0.29458 0.30361 0.31131 Eigenvalues --- 0.32313 0.33287 0.33824 0.34369 0.34421 Eigenvalues --- 0.34514 0.34558 0.34663 0.34824 0.35363 Eigenvalues --- 0.35385 0.35493 0.35526 0.35575 0.35659 Eigenvalues --- 0.35699 0.35835 0.36023 0.36084 0.36676 Eigenvalues --- 0.37028 0.41654 0.42276 0.42525 0.43080 Eigenvalues --- 0.43322 0.44194 0.45185 0.45385 0.45911 Eigenvalues --- 0.46772 0.47141 0.47273 0.47424 0.47753 Eigenvalues --- 0.47995 0.48353 0.49823 0.50490 0.51205 Eigenvalues --- 0.52204 0.53634 0.54796 0.55562 0.58968 Eigenvalues --- 0.62589 0.63188 1.22887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.88116157D-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= 1.07497518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000574 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 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-0.00111 D103 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.333080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463332 2.590223 2 9 0 -3.559237 -1.032242 1.725580 3 9 0 -6.951384 -0.992168 -1.509288 4 8 0 -0.808942 0.390010 -1.203141 5 7 0 -2.248180 1.997367 0.860094 6 7 0 1.598801 -1.026099 0.197811 7 7 0 -2.025975 2.787794 -0.225279 8 7 0 -3.928462 3.412570 0.843223 9 7 0 8.788623 0.601332 -1.730259 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504852 0.246834 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975009 15 6 0 0.514968 -1.314129 0.856839 16 6 0 -3.938973 -0.816878 0.439991 17 6 0 -3.441783 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272552 -1.026811 0.130730 20 6 0 -4.769496 -0.370993 -2.151258 21 6 0 -3.388888 2.375585 1.466478 22 6 0 2.413390 -1.098334 2.367221 23 6 0 -5.663613 -0.796057 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062771 3.616442 -0.179610 26 6 0 5.137468 -0.439739 1.264465 27 6 0 4.124789 -0.398464 -0.927108 28 6 0 6.368048 -0.137395 0.709299 29 6 0 5.351211 -0.096009 -1.494299 30 6 0 6.486146 0.037159 -0.679484 31 6 0 7.750336 0.347188 -1.256327 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378955 1.148511 1.184843 34 1 0 -1.743002 0.371847 2.017646 35 1 0 -0.114834 -1.967038 -1.734303 36 1 0 -1.749477 -2.572389 -1.408164 37 1 0 -0.344342 -3.385411 -0.699414 38 1 0 -1.062430 1.327940 -1.271245 39 1 0 -2.720117 0.155201 -2.527648 40 1 0 -5.976212 -1.355165 0.885321 41 1 0 -5.111552 -0.201554 -3.165475 42 1 0 -3.769936 1.876584 2.347005 43 1 0 3.086805 -1.061548 3.211688 44 1 0 -3.185818 4.400341 -0.913681 45 1 0 5.065972 -0.571320 2.339735 46 1 0 3.243802 -0.501672 -1.551119 47 1 0 7.244012 -0.034492 1.340906 48 1 0 5.441026 0.039109 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898925 3.412692 6.055693 2.985287 0.000000 6 N 2.573682 5.379542 8.719003 3.124942 4.937533 7 N 5.808851 4.555152 6.340067 2.861250 1.360949 8 N 6.984107 4.546562 5.837301 4.801549 2.196913 9 N 9.350947 12.925983 15.822007 9.614353 11.422341 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908057 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128358 6.376087 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309870 17 C 6.201119 3.618143 3.614738 2.754825 3.624875 18 C 2.543710 6.285949 9.968466 4.345192 5.724409 19 C 6.526276 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357672 4.142950 4.586327 21 C 5.760773 3.421905 5.734834 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034489 5.795260 23 C 7.475527 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174541 6.764821 25 C 6.932886 5.048414 6.174840 4.066598 2.089484 26 C 4.689985 8.729053 12.415282 6.491330 7.787863 27 C 4.984894 8.153691 11.107341 5.003957 7.039093 28 C 6.064859 10.019210 13.529969 7.446125 8.878026 29 C 6.297766 9.520516 12.335200 6.186152 8.226550 30 C 6.765227 10.384492 13.502419 7.322366 9.083016 31 C 8.184376 11.777140 14.764770 8.559550 10.352422 32 H 2.793325 2.390134 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970769 6.909372 2.513881 5.196015 36 H 4.847509 3.932891 5.437570 3.114876 5.126048 37 H 3.965921 4.664070 7.073650 3.837108 5.918696 38 H 5.100157 4.559108 6.333983 0.973964 2.529178 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946318 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630736 2.981917 5.763883 4.856020 2.131018 43 H 2.444739 6.810231 11.093136 6.064205 6.583998 44 H 7.886948 6.051289 6.604043 4.670769 3.130452 45 H 4.407689 8.659323 12.625726 6.927536 7.892042 46 H 4.925533 7.569650 10.207065 4.164244 6.497770 47 H 6.759201 10.856043 14.510342 8.455913 9.719123 48 H 7.127218 10.028923 12.480154 6.406677 8.643151 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619680 11.135579 13.275922 0.000000 10 C 3.257053 2.981434 4.402368 10.464480 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652325 2.430931 3.608276 10.591470 1.545994 13 C 4.679384 3.327900 4.134500 11.881994 1.529524 14 C 2.976087 5.405381 6.876974 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547014 4.134707 4.248639 12.988958 2.566929 17 C 5.484114 3.634068 4.472935 12.254991 2.548076 18 C 1.377707 6.113934 7.898170 6.863909 4.426149 19 C 6.871680 5.021774 4.692795 14.276931 3.859007 20 C 6.819274 4.605891 4.897918 13.599458 3.841158 21 C 6.169118 2.211219 1.324735 12.714515 3.513283 22 C 2.318429 6.444455 7.930315 7.766711 4.747157 23 C 7.395596 5.195046 4.981770 14.530047 4.325591 24 C 2.451993 6.931051 8.879271 5.400050 5.563462 25 C 6.589832 1.328040 1.355423 12.326838 4.068480 26 C 3.742156 7.996951 9.859452 4.835612 6.806833 27 C 2.835486 6.962521 9.083661 4.836941 5.711501 28 C 4.878231 8.938109 10.892121 3.515160 7.933164 29 C 4.220057 8.021820 10.192470 3.515362 7.011796 30 C 5.078022 8.957037 11.053329 2.593033 8.031028 31 C 6.468525 10.128962 12.255569 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635441 2.160940 34 H 4.053850 3.308714 3.924475 11.180992 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022578 5.496110 6.755476 11.010351 2.758400 37 H 3.185462 6.415696 7.838252 10.018374 3.494471 38 H 3.844707 2.038048 4.126838 9.888473 1.933413 39 H 5.241817 3.565568 4.840797 11.544954 2.714131 40 H 7.613263 5.831115 5.189060 15.121822 4.720515 41 H 7.551185 5.205933 5.525510 13.997119 4.713092 42 H 6.470544 3.238572 2.155399 13.265284 3.897933 43 H 3.361379 7.264344 8.651088 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589143 4.909543 45 H 4.100725 8.255826 9.950415 5.638980 7.042295 46 H 2.457602 6.352086 8.514431 5.656302 4.991691 47 H 5.844516 9.815849 11.702739 3.496020 8.886748 48 H 4.851997 8.294294 10.526043 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500957 17 C 3.558520 3.649700 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807437 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076752 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681896 8.310134 6.608632 4.722099 27 C 5.223539 6.024157 7.124953 5.282937 4.129372 28 C 7.354531 7.856883 9.433623 7.668509 5.972019 29 C 6.587099 7.303738 8.403612 6.555107 5.513702 30 C 7.547082 8.138801 9.484078 7.653672 6.311991 31 C 8.918645 9.476170 10.789512 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047691 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228696 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895141 2.130899 3.585316 4.907082 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617772 5.720846 3.426245 5.351355 7.005324 42 H 4.940578 2.866759 3.709312 6.205279 5.546319 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457934 4.455187 4.811633 7.233167 7.034610 45 H 6.338191 6.753945 8.535220 6.950273 4.843799 46 H 4.576507 5.518794 6.321874 4.472744 3.728925 47 H 8.292500 8.711052 10.397974 8.663969 6.866719 48 H 7.056636 7.811198 8.691441 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398248 4.132817 6.915237 4.112020 4.747397 22 C 6.644242 7.238613 1.376670 8.005042 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779128 1.463986 9.284299 9.147339 25 C 4.561355 4.133157 7.410138 5.151625 4.764446 26 C 9.121610 9.109675 2.503675 10.488017 10.479495 27 C 8.189523 7.618624 2.481668 9.477544 8.978174 28 C 10.332904 10.122516 3.772718 11.688856 11.501402 29 C 9.516756 8.798195 3.758763 10.787559 10.145734 30 C 10.519778 9.991708 4.270894 11.834503 11.358794 31 C 11.868972 11.216734 5.694624 13.168424 12.572306 32 H 2.771008 3.854335 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202041 4.712421 4.239624 5.204924 35 H 4.546918 3.780460 4.080558 5.564569 4.938329 36 H 3.360266 2.960922 5.333394 4.143556 3.810361 37 H 4.562563 4.593470 4.286898 5.526245 5.547663 38 H 3.975308 2.859803 4.931766 5.023496 4.171706 39 H 3.352227 1.084794 6.559273 3.870277 2.149071 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304545 4.625573 7.149604 3.949612 5.126899 43 H 7.556701 8.270394 2.221127 8.909116 9.537270 44 H 5.442338 4.662470 8.145648 5.907557 5.177380 45 H 9.206431 9.464175 2.733837 10.581694 10.814138 46 H 7.460304 6.697839 2.672942 8.696704 8.036803 47 H 11.246464 11.135026 4.648315 12.614024 12.515304 48 H 9.887338 8.919507 4.628505 11.099324 10.227210 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015676 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218808 8.234157 0.000000 26 C 8.981404 3.011713 11.080041 1.404342 9.261850 27 C 8.359423 3.777738 9.799746 1.403848 8.266755 28 C 10.103772 4.394477 12.196942 2.426249 10.189298 29 C 9.553236 4.954471 11.041512 2.426297 9.290090 30 C 10.372545 5.211439 12.188591 2.807018 10.209944 31 C 11.645187 6.610796 13.462794 4.230759 11.347714 32 H 4.770002 4.221318 4.859739 5.680580 5.927199 33 H 3.262626 3.774059 6.107615 4.757475 3.892978 34 H 2.650980 4.422581 5.192514 6.020994 4.134867 35 H 6.310532 4.895821 5.697986 4.861719 6.502511 36 H 5.952620 5.809977 4.304385 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742338 5.586283 5.068581 5.674460 3.229593 39 H 4.618484 7.203053 3.374069 7.385816 4.196532 40 H 4.577170 8.523345 2.162685 10.010632 5.859957 41 H 5.573527 9.382946 2.144536 9.808625 5.262128 42 H 1.081447 6.861783 4.813634 8.359140 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505932 5.763082 8.844123 1.080972 45 H 8.996193 2.704569 11.294482 2.164001 9.484773 46 H 7.834353 4.049565 8.919989 2.147520 7.655897 47 H 10.903340 5.051732 13.173586 3.409847 11.039523 48 H 9.984786 5.899787 11.222012 3.410148 9.529522 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741063 5.209335 6.884893 6.446815 7.200030 34 H 6.968990 6.610289 8.231660 7.929723 8.666338 35 H 6.237943 4.591992 7.165651 5.782387 6.978710 36 H 7.689028 6.282068 8.735392 7.520615 8.669845 37 H 6.525645 5.380225 7.588824 6.625053 7.640023 38 H 6.927716 5.477786 7.828267 6.573596 7.680970 39 H 8.745039 7.051313 9.651849 8.141084 9.390683 40 H 11.157761 10.306813 12.405430 11.642962 12.637149 41 H 11.167968 9.505738 12.116072 10.595913 11.863547 42 H 9.267097 8.844340 10.465033 10.091683 10.850362 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871565 8.744923 10.700536 9.666186 10.613157 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525655 3.316513 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212490 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737838 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867183 4.030567 2.555719 3.492005 3.459659 39 H 10.549099 4.303486 4.500032 4.654179 3.452650 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014381 5.802454 6.568517 6.208113 5.489296 42 H 12.167157 4.674466 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583007 5.177585 5.960976 44 H 11.668115 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825704 6.881529 6.736956 46 H 4.595248 5.571590 4.830420 6.194137 3.668963 47 H 2.673512 8.947458 7.715794 9.021614 8.206355 48 H 2.673172 8.046935 7.012826 8.528805 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104051 4.639254 2.387842 0.000000 40 H 4.960543 6.192838 5.999590 4.952950 0.000000 41 H 4.473538 6.240569 4.724706 2.500612 4.299698 42 H 6.162541 6.978822 4.552289 5.275180 4.177125 43 H 6.856770 5.698230 6.559153 8.254743 9.361435 44 H 7.136285 8.290829 3.751837 4.565411 6.644438 45 H 8.031275 6.813739 7.362315 9.210995 11.165105 46 H 5.407508 4.681466 4.687158 6.078933 9.574620 47 H 9.740696 8.542522 8.813430 10.690443 13.293835 48 H 7.737332 6.977529 6.755380 8.162064 12.009007 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422133 7.509673 0.000000 44 H 5.473250 4.164447 9.284218 0.000000 45 H 11.576963 9.168728 2.217595 10.168293 0.000000 46 H 8.515172 8.369230 4.798170 8.110246 4.296964 47 H 13.152769 11.223703 4.673012 11.555616 2.455545 48 H 10.572271 10.600292 6.336224 9.806959 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831371984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2755 1871. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2282 95. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000596 -0.000004476 -0.000002154 2 9 -0.000000394 -0.000003191 -0.000002420 3 9 0.000000437 0.000002263 -0.000003296 4 8 0.000000267 0.000001988 0.000000671 5 7 -0.000000140 -0.000001569 0.000002893 6 7 -0.000000098 -0.000000299 -0.000001209 7 7 -0.000000185 0.000000298 0.000004563 8 7 -0.000000452 -0.000001532 0.000005016 9 7 0.000000254 0.000003317 0.000003573 10 6 0.000000045 0.000000084 -0.000000443 11 6 -0.000000008 -0.000000488 -0.000002624 12 6 -0.000000312 -0.000001996 0.000001287 13 6 0.000000188 0.000000684 -0.000001293 14 6 0.000000349 0.000001623 -0.000004162 15 6 -0.000000119 -0.000001496 -0.000001943 16 6 -0.000000085 -0.000000973 -0.000002270 17 6 0.000000411 0.000002894 -0.000001006 18 6 -0.000000374 -0.000001749 -0.000000643 19 6 -0.000000068 -0.000000512 -0.000002944 20 6 0.000000584 0.000003470 -0.000001622 21 6 -0.000000560 -0.000002737 0.000003503 22 6 -0.000000610 -0.000004042 -0.000000962 23 6 0.000000346 0.000001776 -0.000002683 24 6 -0.000000158 -0.000000657 0.000000201 25 6 -0.000000027 -0.000000010 0.000005744 26 6 -0.000000049 -0.000001969 0.000000919 27 6 0.000000280 0.000001795 0.000000328 28 6 -0.000000108 -0.000000934 0.000001253 29 6 0.000000648 0.000002836 0.000001584 30 6 0.000000113 0.000001415 0.000001979 31 6 0.000000298 0.000002482 0.000002814 32 1 -0.000000186 -0.000001839 -0.000003599 33 1 -0.000000372 -0.000002100 0.000002104 34 1 -0.000000562 -0.000003606 0.000000407 35 1 0.000000523 0.000002960 -0.000003233 36 1 0.000000458 0.000002321 -0.000004703 37 1 0.000000322 0.000001157 -0.000005748 38 1 0.000000251 0.000002116 0.000002230 39 1 0.000000629 0.000004211 -0.000000215 40 1 -0.000000176 -0.000001839 -0.000003671 41 1 0.000000817 0.000005213 -0.000001449 42 1 -0.000000724 -0.000004307 0.000002532 43 1 -0.000000763 -0.000005455 -0.000000822 44 1 0.000000020 0.000001390 0.000007020 45 1 -0.000000639 -0.000003870 0.000000564 46 1 0.000000356 0.000002773 0.000000191 47 1 -0.000000427 -0.000002046 0.000002031 48 1 0.000000594 0.000004630 0.000001707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007020 RMS 0.000002227 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 0.000000041 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 95 DE= -3.64D-11 DEPred=-1.33D-12 R= 2.73D+01 Trust test= 2.73D+01 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -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 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00217 0.00289 0.00483 0.00536 Eigenvalues --- 0.00550 0.00987 0.01327 0.01477 0.01499 Eigenvalues --- 0.01521 0.01806 0.01907 0.02033 0.02043 Eigenvalues --- 0.02116 0.02122 0.02133 0.02158 0.02171 Eigenvalues --- 0.02177 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02285 0.02365 Eigenvalues --- 0.02393 0.02472 0.02882 0.03905 0.04096 Eigenvalues --- 0.04728 0.04918 0.05068 0.05482 0.05636 Eigenvalues --- 0.05677 0.05911 0.06290 0.06466 0.07063 Eigenvalues --- 0.07858 0.08266 0.08332 0.09301 0.12389 Eigenvalues --- 0.14634 0.15735 0.15795 0.15991 0.16001 Eigenvalues --- 0.16005 0.16006 0.16011 0.16017 0.16023 Eigenvalues --- 0.16063 0.16082 0.16150 0.16387 0.17407 Eigenvalues --- 0.17693 0.19412 0.19664 0.21277 0.22005 Eigenvalues --- 0.22560 0.23129 0.23420 0.23457 0.23833 Eigenvalues --- 0.24197 0.24341 0.24715 0.24952 0.24996 Eigenvalues --- 0.25114 0.25291 0.25789 0.26050 0.27253 Eigenvalues --- 0.27451 0.28926 0.29442 0.30345 0.31147 Eigenvalues --- 0.32308 0.33281 0.33811 0.34366 0.34412 Eigenvalues --- 0.34515 0.34558 0.34659 0.34823 0.35359 Eigenvalues --- 0.35384 0.35485 0.35528 0.35569 0.35657 Eigenvalues --- 0.35697 0.35820 0.36034 0.36084 0.36645 Eigenvalues --- 0.37061 0.41660 0.42270 0.42591 0.43201 Eigenvalues --- 0.43332 0.44168 0.45225 0.45376 0.45844 Eigenvalues --- 0.46770 0.47117 0.47264 0.47375 0.47808 Eigenvalues --- 0.47975 0.48400 0.49779 0.50486 0.51185 Eigenvalues --- 0.52206 0.53639 0.54813 0.55559 0.58975 Eigenvalues --- 0.62588 0.63185 1.22904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.00220645D-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= 1.07306884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000289 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92150 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 -0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 -0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87597 -0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A25 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11251 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 -0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 -0.00000 0.00000 0.00000 0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 0.00000 0.00000 0.00000 0.00000 1.98678 A37 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 -0.00000 0.00000 -0.00000 -0.00000 2.04509 A41 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A42 2.13349 0.00000 0.00000 0.00000 0.00000 2.13349 A43 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 0.00000 0.00000 0.00000 0.00000 2.00094 A46 2.08128 -0.00000 0.00000 -0.00000 -0.00000 2.08128 A47 2.20096 0.00000 0.00000 0.00000 0.00000 2.20096 A48 2.04563 -0.00000 0.00000 -0.00000 -0.00000 2.04563 A49 2.11310 0.00000 0.00000 -0.00000 -0.00000 2.11310 A50 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A54 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A55 2.13616 0.00000 0.00000 -0.00000 -0.00000 2.13616 A56 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A58 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A59 2.25044 0.00000 0.00000 0.00000 0.00000 2.25044 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A62 2.13043 0.00000 0.00000 0.00000 0.00000 2.13043 A63 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A64 2.09143 0.00000 0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A66 2.01609 0.00000 0.00000 0.00000 0.00000 2.01609 A67 2.11531 -0.00000 0.00000 -0.00000 -0.00000 2.11531 A68 2.15176 -0.00000 0.00000 -0.00000 -0.00000 2.15176 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A71 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A72 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A73 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A74 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A75 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A76 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A77 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A78 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A79 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A80 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A81 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A82 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A83 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A84 3.14171 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14211 -0.00000 0.00000 -0.00000 -0.00000 3.14211 D1 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D2 -3.12823 -0.00000 0.00000 -0.00000 -0.00000 -3.12823 D3 -0.00655 0.00000 0.00000 0.00000 0.00000 -0.00655 D4 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D5 -2.87460 -0.00000 0.00000 -0.00000 -0.00000 -2.87460 D6 -0.79951 -0.00000 0.00000 -0.00000 -0.00000 -0.79951 D7 1.32431 0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.00385 -0.00000 0.00000 -0.00000 -0.00000 3.00384 D9 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D10 -1.03696 -0.00000 0.00000 -0.00000 -0.00000 -1.03696 D11 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-3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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=-6.540160D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756763 -1.463329 2.590225 2 9 0 -3.559240 -1.032241 1.725579 3 9 0 -6.951382 -0.992168 -1.509295 4 8 0 -0.808941 0.390012 -1.203138 5 7 0 -2.248183 1.997367 0.860096 6 7 0 1.598801 -1.026099 0.197812 7 7 0 -2.025976 2.787795 -0.225275 8 7 0 -3.928465 3.412568 0.843224 9 7 0 8.788622 0.601330 -1.730264 10 6 0 -1.522583 -0.148613 -0.111012 11 6 0 -0.843423 -1.504851 0.246836 12 6 0 -1.420196 0.829670 1.081707 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975006 15 6 0 0.514969 -1.314128 0.856841 16 6 0 -3.938974 -0.816878 0.439989 17 6 0 -3.441780 -0.172457 -1.786961 18 6 0 2.686996 -0.897976 1.032973 19 6 0 -5.272552 -1.026811 0.130726 20 6 0 -4.769493 -0.370993 -2.151261 21 6 0 -3.388892 2.375584 1.466479 22 6 0 2.413391 -1.098331 2.367222 23 6 0 -5.663611 -0.796056 -1.180328 24 6 0 3.994998 -0.576527 0.459340 25 6 0 -3.062773 3.616442 -0.179607 26 6 0 5.137469 -0.439739 1.264464 27 6 0 4.124789 -0.398465 -0.927108 28 6 0 6.368049 -0.137396 0.709297 29 6 0 5.351210 -0.096011 -1.494301 30 6 0 6.486146 0.037157 -0.679486 31 6 0 7.750335 0.347186 -1.256331 32 1 0 -1.484368 -1.973050 1.002717 33 1 0 -0.378957 1.148512 1.184847 34 1 0 -1.743005 0.371846 2.017648 35 1 0 -0.114835 -1.967037 -1.734301 36 1 0 -1.749478 -2.572389 -1.408161 37 1 0 -0.344341 -3.385410 -0.699411 38 1 0 -1.062429 1.327941 -1.271242 39 1 0 -2.720113 0.155201 -2.527647 40 1 0 -5.976213 -1.355165 0.885316 41 1 0 -5.111546 -0.201554 -3.165479 42 1 0 -3.769941 1.876581 2.347005 43 1 0 3.086806 -1.061545 3.211688 44 1 0 -3.185820 4.400342 -0.913678 45 1 0 5.065974 -0.571318 2.339734 46 1 0 3.243802 -0.501674 -1.551119 47 1 0 7.244013 -0.034492 1.340903 48 1 0 5.441025 0.039105 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422819 0.000000 3 F 8.743200 4.687498 0.000000 4 O 4.502878 4.261963 6.303470 0.000000 5 N 4.898925 3.412690 6.055693 2.985288 0.000000 6 N 2.573682 5.379544 8.719002 3.124940 4.937535 7 N 5.808850 4.555151 6.340066 2.861250 1.360949 8 N 6.984107 4.546560 5.837300 4.801550 2.196913 9 N 9.350947 12.925985 15.822003 9.614351 11.422344 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139640 2.421380 2.835913 14 C 3.988682 4.128358 6.376085 2.812893 5.003904 15 C 1.756516 4.175325 7.838918 2.983344 4.312890 16 C 5.204936 1.357689 3.592358 3.735446 3.309870 17 C 6.201119 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285952 9.968466 4.345190 5.724411 19 C 6.526279 2.340731 2.347198 4.869333 4.338714 20 C 7.363042 4.114832 2.357672 4.142950 4.586328 21 C 5.760774 3.421903 5.734833 4.210166 1.346093 22 C 1.710956 6.007361 10.135957 5.034487 5.795261 23 C 7.475529 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673171 11.129758 5.174539 6.764824 25 C 6.932885 5.048412 6.174839 4.066599 2.089484 26 C 4.689986 8.729057 12.415282 6.491328 7.787866 27 C 4.984894 8.153693 11.107339 5.003956 7.039096 28 C 6.064860 10.019214 13.529968 7.446123 8.878029 29 C 6.297766 9.520518 12.335197 6.186150 8.226554 30 C 6.765228 10.384495 13.502417 7.322364 9.083019 31 C 8.184376 11.777142 14.764767 8.559548 10.352426 32 H 2.793325 2.390135 6.095948 3.302433 4.045735 33 H 3.175950 3.893876 7.418738 2.542180 2.078466 34 H 3.153498 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970769 6.909368 2.513881 5.196015 36 H 4.847510 3.932889 5.437567 3.114878 5.126048 37 H 3.965922 4.664071 7.073649 3.837109 5.918696 38 H 5.100155 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884983 40 H 6.946321 2.579163 2.610916 5.840204 5.013812 41 H 8.316085 5.198283 2.598656 4.765831 5.407343 42 H 5.630737 2.981914 5.763882 4.856020 2.131018 43 H 2.444739 6.810236 11.093138 6.064203 6.583999 44 H 7.886947 6.051287 6.604042 4.670769 3.130451 45 H 4.407690 8.659327 12.625727 6.927534 7.892044 46 H 4.925533 7.569651 10.207061 4.164243 6.497773 47 H 6.759201 10.856047 14.510342 8.455910 9.719126 48 H 7.127218 10.028924 12.480150 6.406676 8.643154 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118216 2.269691 0.000000 9 N 7.619680 11.135581 13.275926 0.000000 10 C 3.257052 2.981434 4.402368 10.464480 0.000000 11 C 2.489189 4.477514 5.835596 10.055904 1.558427 12 C 3.652327 2.430931 3.608276 10.591472 1.545994 13 C 4.679384 3.327900 4.134500 11.881992 1.529523 14 C 2.976087 5.405382 6.876974 10.040331 2.541309 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134707 4.248638 12.988957 2.566929 17 C 5.484112 3.634068 4.472935 12.254987 2.548076 18 C 1.377707 6.113935 7.898172 6.863909 4.426149 19 C 6.871680 5.021773 4.692794 14.276930 3.859007 20 C 6.819272 4.605892 4.897918 13.599453 3.841158 21 C 6.169120 2.211219 1.324735 12.714519 3.513283 22 C 2.318429 6.444455 7.930317 7.766712 4.747157 23 C 7.395595 5.195046 4.981769 14.530044 4.325591 24 C 2.451993 6.931052 8.879274 5.400050 5.563462 25 C 6.589833 1.328039 1.355423 12.326841 4.068480 26 C 3.742157 7.996952 9.859456 4.835612 6.806833 27 C 2.835486 6.962523 9.083664 4.836940 5.711501 28 C 4.878231 8.938111 10.892125 3.515159 7.933165 29 C 4.220057 8.021823 10.192474 3.515361 7.011796 30 C 5.078022 8.957039 11.053333 2.593033 8.031028 31 C 6.468525 10.128964 12.255573 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100757 2.718155 4.223940 9.635445 2.160940 34 H 4.053853 3.308714 3.924474 11.180996 2.202421 35 H 2.748632 5.342101 7.080083 9.266503 2.814870 36 H 4.022578 5.496111 6.755475 11.010349 2.758400 37 H 3.185461 6.415696 7.838251 10.018372 3.494471 38 H 3.844707 2.038048 4.126839 9.888472 1.933413 39 H 5.241814 3.565570 4.840798 11.544949 2.714131 40 H 7.613264 5.831114 5.189058 15.121822 4.720515 41 H 7.551183 5.205934 5.525510 13.997112 4.713092 42 H 6.470547 3.238572 2.155399 13.265289 3.897932 43 H 3.361379 7.264343 8.651090 7.726497 5.755020 44 H 7.319444 2.102247 2.148005 12.589145 4.909543 45 H 4.100725 8.255827 9.950419 5.638980 7.042295 46 H 2.457602 6.352088 8.514434 5.656302 4.991691 47 H 5.844516 9.815851 11.702743 3.496020 8.886748 48 H 4.851997 8.294297 10.526046 3.496103 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050398 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176957 3.076875 1.394959 3.829454 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893767 18 C 3.667446 4.456025 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849722 5.839964 20 C 4.738199 4.807438 2.440928 4.651966 6.153349 21 C 4.798408 2.532521 3.406629 5.984234 5.406086 22 C 3.907445 4.479523 6.147689 4.791785 2.435534 23 C 5.076752 5.076058 2.796134 5.168724 6.526355 24 C 4.931253 5.629303 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681899 8.310134 6.608632 4.722100 27 C 5.223539 6.024160 7.124952 5.282936 4.129372 28 C 7.354531 7.856887 9.433623 7.668509 5.972020 29 C 6.587098 7.303742 8.403611 6.555107 5.513702 30 C 7.547082 8.138804 9.484077 7.653671 6.311991 31 C 8.918645 9.476173 10.789511 8.949957 7.718548 32 H 1.096073 2.804567 2.641999 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047692 35 H 2.160871 4.177971 3.507358 1.090905 2.745352 36 H 2.167854 4.228696 2.674888 1.093018 3.441100 37 H 2.163555 4.700717 4.001424 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765090 3.741317 39 H 3.738382 3.895141 2.130899 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639414 6.491374 41 H 5.617772 5.720846 3.426245 5.351353 7.005323 42 H 4.940577 2.866759 3.709312 6.205278 5.546320 43 H 4.943032 5.331659 7.141330 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233168 7.034610 45 H 6.338192 6.753947 8.535220 6.950274 4.843799 46 H 4.576506 5.518797 6.321873 4.472742 3.728925 47 H 8.292500 8.711055 10.397974 8.663969 6.866719 48 H 7.056636 7.811201 8.691440 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652945 6.785300 0.000000 19 C 1.384971 2.785529 8.011557 0.000000 20 C 2.757381 1.391025 8.125040 2.427062 0.000000 21 C 3.398247 4.132818 6.915239 4.112019 4.747397 22 C 6.644244 7.238612 1.376670 8.005045 8.517014 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937635 7.779126 1.463986 9.284300 9.147337 25 C 4.561354 4.133158 7.410139 5.151624 4.764446 26 C 9.121612 9.109673 2.503675 10.488019 10.479494 27 C 8.189523 7.618621 2.481669 9.477544 8.978170 28 C 10.332906 10.122513 3.772718 11.688857 11.501399 29 C 9.516756 8.798191 3.758763 10.787558 10.145730 30 C 10.519778 9.991704 4.270894 11.834503 11.358790 31 C 11.868972 11.216730 5.694624 13.168423 12.572301 32 H 2.771009 3.854336 4.307780 4.000759 4.827651 33 H 4.134161 4.467380 3.689342 5.458064 5.719730 34 H 2.953701 4.202042 4.712424 4.239625 5.204924 35 H 4.546916 3.780457 4.080558 5.564566 4.938325 36 H 3.360264 2.960920 5.333394 4.143553 3.810359 37 H 4.562563 4.593469 4.286897 5.526244 5.547661 38 H 3.975308 2.859803 4.931765 5.023495 4.171706 39 H 3.352227 1.084794 6.559270 3.870277 2.149070 40 H 2.153697 3.868231 8.676521 1.082756 3.412560 41 H 3.840957 2.165474 8.884214 3.401755 1.083674 42 H 3.304543 4.625573 7.149607 3.949610 5.126899 43 H 7.556704 8.270394 2.221127 8.909119 9.537270 44 H 5.442337 4.662470 8.145648 5.907556 5.177380 45 H 9.206434 9.464174 2.733838 10.581697 10.814138 46 H 7.460304 6.697836 2.672942 8.696703 8.036799 47 H 11.246465 11.135023 4.648315 12.614025 12.515301 48 H 9.887337 8.919503 4.628505 11.099322 10.227206 21 22 23 24 25 21 C 0.000000 22 C 6.822457 0.000000 23 C 4.715849 8.826916 0.000000 24 C 8.015680 2.532543 9.799257 0.000000 25 C 2.087027 7.661840 5.218807 8.234158 0.000000 26 C 8.981408 3.011714 11.080041 1.404342 9.261852 27 C 8.359426 3.777738 9.799744 1.403848 8.266757 28 C 10.103776 4.394478 12.196941 2.426249 10.189300 29 C 9.553239 4.954471 11.041510 2.426297 9.290093 30 C 10.372550 5.211439 12.188589 2.807018 10.209947 31 C 11.645191 6.610796 13.462791 4.230759 11.347716 32 H 4.770001 4.221318 4.859741 5.680580 5.927198 33 H 3.262626 3.774059 6.107616 4.757479 3.892978 34 H 2.650980 4.422584 5.192514 6.020998 4.134866 35 H 6.310531 4.895821 5.697982 4.861719 6.502511 36 H 5.952619 5.809977 4.304382 6.361606 6.444821 37 H 6.866543 4.715936 5.935543 5.297395 7.529011 38 H 3.742339 5.586282 5.068580 5.674459 3.229594 39 H 4.618485 7.203051 3.374069 7.385813 4.196534 40 H 4.577168 8.523348 2.162685 10.010634 5.859955 41 H 5.573527 9.382946 2.144536 9.808622 5.262129 42 H 1.081447 6.861786 4.813633 8.359145 3.148170 43 H 7.536198 1.080725 9.794392 2.938619 8.438114 44 H 3.131458 8.505932 5.763081 8.844125 1.080972 45 H 8.996197 2.704569 11.294483 2.164001 9.484774 46 H 7.834356 4.049565 8.919986 2.147520 7.655900 47 H 10.903344 5.051732 13.173586 3.409847 11.039525 48 H 9.984789 5.899788 11.222008 3.410148 9.529525 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802079 6.137278 8.069459 7.515551 8.390461 33 H 5.741066 5.209340 6.884897 6.446820 7.200034 34 H 6.968994 6.610293 8.231665 7.929727 8.666342 35 H 6.237943 4.591992 7.165650 5.782386 6.978709 36 H 7.689028 6.282067 8.735391 7.520614 8.669845 37 H 6.525644 5.380224 7.588823 6.625051 7.640021 38 H 6.927715 5.477786 7.828266 6.573596 7.680970 39 H 8.745036 7.051308 9.651845 8.141079 9.390679 40 H 11.157764 10.306813 12.405432 11.642962 12.637150 41 H 11.167965 9.505733 12.116068 10.595908 11.863542 42 H 9.267102 8.844343 10.465039 10.091687 10.850367 43 H 2.895435 4.318185 4.228779 5.310943 5.282414 44 H 9.871566 8.744926 10.700538 9.666188 10.613159 45 H 1.085648 3.404111 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873384 2.146850 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525659 3.316512 0.000000 34 H 10.042064 2.568174 1.776905 0.000000 35 H 8.212489 3.060543 4.277597 4.711522 0.000000 36 H 9.939488 2.498364 4.737839 4.517160 1.773380 37 H 8.931193 2.488305 4.909997 4.843103 1.770721 38 H 8.867182 4.030567 2.555720 3.492005 3.459659 39 H 10.549094 4.303486 4.500032 4.654179 3.452647 40 H 13.996527 4.535663 6.139005 4.710074 6.449227 41 H 13.014375 5.802455 6.568517 6.208113 5.489292 42 H 12.167162 4.674465 3.657795 2.545815 6.692553 43 H 6.610311 5.158103 4.583007 5.177588 5.960976 44 H 11.668117 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830772 5.825707 6.881533 6.736956 46 H 4.595248 5.571590 4.830425 6.194140 3.668962 47 H 2.673511 8.947459 7.715798 9.021618 8.206355 48 H 2.673172 8.046935 7.012831 8.528808 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104051 4.639253 2.387841 0.000000 40 H 4.960540 6.192838 5.999589 4.952950 0.000000 41 H 4.473537 6.240567 4.724705 2.500611 4.299698 42 H 6.162539 6.978821 4.552290 5.275180 4.177123 43 H 6.856770 5.698230 6.559152 8.254742 9.361439 44 H 7.136285 8.290829 3.751837 4.565413 6.644436 45 H 8.031275 6.813738 7.362314 9.210993 11.165108 46 H 5.407507 4.681464 4.687158 6.078928 9.574619 47 H 9.740696 8.542521 8.813428 10.690439 13.293838 48 H 7.737330 6.977527 6.755380 8.162058 12.009006 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422132 7.509677 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576961 9.168733 2.217596 10.168294 0.000000 46 H 8.515167 8.369233 4.798170 8.110248 4.296964 47 H 13.152766 11.223708 4.673012 11.555618 2.455545 48 H 10.572264 10.600296 6.336225 9.806962 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935856 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831034273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2096 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3124 592. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000639 -0.000004505 -0.000002083 2 9 -0.000000415 -0.000003186 -0.000002520 3 9 0.000000413 0.000002265 -0.000003308 4 8 0.000000288 0.000002026 0.000000673 5 7 -0.000000359 -0.000001657 0.000003139 6 7 0.000000125 -0.000000306 -0.000001097 7 7 -0.000000047 0.000000264 0.000004509 8 7 -0.000000321 -0.000001738 0.000005110 9 7 0.000000473 0.000003364 0.000003485 10 6 0.000000009 0.000000077 -0.000000445 11 6 -0.000000048 -0.000000496 -0.000002645 12 6 -0.000000341 -0.000001979 0.000001271 13 6 0.000000106 0.000000662 -0.000001187 14 6 0.000000348 0.000001609 -0.000004170 15 6 -0.000000171 -0.000001489 -0.000001943 16 6 -0.000000094 -0.000000972 -0.000002254 17 6 0.000000471 0.000002905 -0.000000973 18 6 -0.000000186 -0.000001677 -0.000000702 19 6 0.000000033 -0.000000494 -0.000002916 20 6 0.000000553 0.000003476 -0.000001682 21 6 -0.000000502 -0.000002711 0.000003454 22 6 -0.000000521 -0.000004006 -0.000001186 23 6 0.000000318 0.000001740 -0.000002608 24 6 -0.000000105 -0.000000657 0.000000277 25 6 -0.000000185 0.000000193 0.000005640 26 6 -0.000000489 -0.000002020 0.000000721 27 6 0.000000170 0.000001716 0.000000723 28 6 -0.000000246 -0.000001007 0.000001833 29 6 0.000000187 0.000002756 0.000001296 30 6 0.000000128 0.000001419 0.000001968 31 6 0.000000495 0.000002540 0.000002695 32 1 -0.000000188 -0.000001839 -0.000003589 33 1 -0.000000362 -0.000002099 0.000002090 34 1 -0.000000541 -0.000003610 0.000000390 35 1 0.000000526 0.000002963 -0.000003232 36 1 0.000000472 0.000002322 -0.000004695 37 1 0.000000326 0.000001156 -0.000005744 38 1 0.000000263 0.000002119 0.000002228 39 1 0.000000638 0.000004218 -0.000000236 40 1 -0.000000174 -0.000001835 -0.000003686 41 1 0.000000809 0.000005216 -0.000001474 42 1 -0.000000674 -0.000004252 0.000002446 43 1 -0.000000814 -0.000005461 -0.000000865 44 1 0.000000031 0.000001408 0.000006992 45 1 -0.000000573 -0.000003856 0.000000474 46 1 0.000000449 0.000002803 0.000000180 47 1 -0.000000302 -0.000002030 0.000002029 48 1 0.000000669 0.000004664 0.000001618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006992 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000036 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 96 Trust test= 0.00D+00 RLast= 6.76D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 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= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00218 0.00288 0.00483 0.00537 Eigenvalues --- 0.00549 0.00987 0.01327 0.01477 0.01497 Eigenvalues --- 0.01520 0.01806 0.01907 0.02034 0.02043 Eigenvalues --- 0.02116 0.02123 0.02132 0.02158 0.02171 Eigenvalues --- 0.02177 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02286 0.02363 Eigenvalues --- 0.02392 0.02472 0.02883 0.03907 0.04092 Eigenvalues --- 0.04729 0.04920 0.05069 0.05483 0.05636 Eigenvalues --- 0.05677 0.05912 0.06291 0.06470 0.07062 Eigenvalues --- 0.07861 0.08264 0.08333 0.09301 0.12387 Eigenvalues --- 0.14637 0.15733 0.15793 0.15991 0.16000 Eigenvalues --- 0.16003 0.16006 0.16010 0.16014 0.16032 Eigenvalues --- 0.16065 0.16085 0.16145 0.16389 0.17413 Eigenvalues --- 0.17694 0.19412 0.19662 0.21237 0.21998 Eigenvalues --- 0.22563 0.23079 0.23413 0.23454 0.23834 Eigenvalues --- 0.24196 0.24341 0.24713 0.24952 0.24995 Eigenvalues --- 0.25119 0.25288 0.25786 0.26051 0.27251 Eigenvalues --- 0.27466 0.28930 0.29454 0.30360 0.31160 Eigenvalues --- 0.32322 0.33282 0.33815 0.34359 0.34423 Eigenvalues --- 0.34515 0.34559 0.34663 0.34822 0.35355 Eigenvalues --- 0.35384 0.35483 0.35523 0.35573 0.35659 Eigenvalues --- 0.35699 0.35806 0.36009 0.36085 0.36675 Eigenvalues --- 0.37051 0.41626 0.42261 0.42600 0.43187 Eigenvalues --- 0.43408 0.44173 0.45305 0.45376 0.45866 Eigenvalues --- 0.46769 0.47105 0.47315 0.47381 0.47819 Eigenvalues --- 0.47981 0.48364 0.49740 0.50602 0.51214 Eigenvalues --- 0.52219 0.53647 0.54822 0.55554 0.58961 Eigenvalues --- 0.62595 0.63160 1.22808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-7.58430288D-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= 1.07281692D-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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92150 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 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 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.190643D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463332 2.590223 2 9 0 -3.559237 -1.032242 1.725580 3 9 0 -6.951385 -0.992167 -1.509287 4 8 0 -0.808942 0.390010 -1.203142 5 7 0 -2.248180 1.997367 0.860093 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025975 2.787794 -0.225279 8 7 0 -3.928461 3.412570 0.843223 9 7 0 8.788623 0.601333 -1.730259 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504852 0.246834 12 6 0 -1.420194 0.829669 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975009 15 6 0 0.514968 -1.314130 0.856838 16 6 0 -3.938973 -0.816878 0.439991 17 6 0 -3.441783 -0.172457 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272552 -1.026811 0.130730 20 6 0 -4.769497 -0.370992 -2.151257 21 6 0 -3.388888 2.375585 1.466477 22 6 0 2.413390 -1.098334 2.367220 23 6 0 -5.663614 -0.796056 -1.180323 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062770 3.616442 -0.179610 26 6 0 5.137468 -0.439738 1.264466 27 6 0 4.124789 -0.398464 -0.927108 28 6 0 6.368048 -0.137394 0.709299 29 6 0 5.351211 -0.096009 -1.494299 30 6 0 6.486146 0.037159 -0.679483 31 6 0 7.750336 0.347189 -1.256327 32 1 0 -1.484368 -1.973052 1.002714 33 1 0 -0.378955 1.148511 1.184842 34 1 0 -1.743002 0.371846 2.017646 35 1 0 -0.114834 -1.967038 -1.734304 36 1 0 -1.749478 -2.572390 -1.408164 37 1 0 -0.344341 -3.385411 -0.699414 38 1 0 -1.062430 1.327940 -1.271246 39 1 0 -2.720117 0.155201 -2.527648 40 1 0 -5.976212 -1.355165 0.885321 41 1 0 -5.111552 -0.201553 -3.165475 42 1 0 -3.769936 1.876584 2.347005 43 1 0 3.086805 -1.061549 3.211687 44 1 0 -3.185818 4.400341 -0.913682 45 1 0 5.065972 -0.571318 2.339736 46 1 0 3.243802 -0.501674 -1.551119 47 1 0 7.244012 -0.034490 1.340907 48 1 0 5.441026 0.039108 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898925 3.412692 6.055693 2.985287 0.000000 6 N 2.573683 5.379542 8.719003 3.124942 4.937533 7 N 5.808851 4.555152 6.340067 2.861250 1.360949 8 N 6.984107 4.546562 5.837300 4.801549 2.196913 9 N 9.350947 12.925983 15.822008 9.614353 11.422341 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908057 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128358 6.376087 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309871 17 C 6.201119 3.618143 3.614738 2.754825 3.624875 18 C 2.543709 6.285948 9.968466 4.345192 5.724409 19 C 6.526276 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357672 4.142950 4.586327 21 C 5.760773 3.421905 5.734833 4.210166 1.346093 22 C 1.710956 6.007357 10.135955 5.034489 5.795259 23 C 7.475527 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673167 11.129759 5.174541 6.764820 25 C 6.932886 5.048414 6.174840 4.066598 2.089484 26 C 4.689985 8.729052 12.415282 6.491330 7.787862 27 C 4.984894 8.153691 11.107342 5.003958 7.039093 28 C 6.064859 10.019210 13.529969 7.446125 8.878025 29 C 6.297766 9.520516 12.335201 6.186152 8.226550 30 C 6.765228 10.384492 13.502419 7.322366 9.083015 31 C 8.184376 11.777140 14.764770 8.559550 10.352422 32 H 2.793325 2.390134 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436384 3.353546 2.058507 35 H 4.440150 4.970769 6.909372 2.513881 5.196015 36 H 4.847509 3.932891 5.437570 3.114876 5.126049 37 H 3.965921 4.664070 7.073651 3.837108 5.918696 38 H 5.100157 4.559108 6.333984 0.973964 2.529178 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946317 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765832 5.407342 42 H 5.630736 2.981917 5.763882 4.856019 2.131018 43 H 2.444739 6.810231 11.093136 6.064205 6.583998 44 H 7.886948 6.051289 6.604043 4.670768 3.130451 45 H 4.407689 8.659322 12.625726 6.927536 7.892040 46 H 4.925533 7.569650 10.207065 4.164244 6.497770 47 H 6.759201 10.856043 14.510342 8.455912 9.719122 48 H 7.127218 10.028922 12.480154 6.406677 8.643151 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619681 11.135578 13.275922 0.000000 10 C 3.257053 2.981434 4.402368 10.464480 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591469 1.545994 13 C 4.679385 3.327900 4.134499 11.881994 1.529524 14 C 2.976087 5.405381 6.876974 10.040333 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547014 4.134708 4.248639 12.988958 2.566929 17 C 5.484114 3.634068 4.472934 12.254991 2.548076 18 C 1.377707 6.113934 7.898170 6.863909 4.426149 19 C 6.871680 5.021774 4.692795 14.276931 3.859007 20 C 6.819274 4.605892 4.897917 13.599458 3.841158 21 C 6.169118 2.211219 1.324735 12.714515 3.513283 22 C 2.318429 6.444455 7.930315 7.766712 4.747157 23 C 7.395596 5.195047 4.981769 14.530047 4.325591 24 C 2.451993 6.931050 8.879271 5.400051 5.563462 25 C 6.589832 1.328039 1.355423 12.326837 4.068479 26 C 3.742156 7.996950 9.859452 4.835612 6.806833 27 C 2.835486 6.962521 9.083661 4.836941 5.711501 28 C 4.878230 8.938108 10.892120 3.515160 7.933164 29 C 4.220057 8.021820 10.192470 3.515362 7.011796 30 C 5.078022 8.957036 11.053329 2.593033 8.031028 31 C 6.468525 10.128961 12.255569 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100754 2.718155 4.223939 9.635440 2.160940 34 H 4.053850 3.308714 3.924474 11.180992 2.202421 35 H 2.748632 5.342101 7.080083 9.266505 2.814870 36 H 4.022579 5.496111 6.755476 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018374 3.494471 38 H 3.844707 2.038048 4.126838 9.888473 1.933413 39 H 5.241817 3.565569 4.840796 11.544955 2.714131 40 H 7.613263 5.831116 5.189060 15.121822 4.720515 41 H 7.551186 5.205933 5.525509 13.997119 4.713092 42 H 6.470544 3.238572 2.155399 13.265284 3.897933 43 H 3.361379 7.264344 8.651088 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589142 4.909543 45 H 4.100725 8.255824 9.950414 5.638981 7.042294 46 H 2.457601 6.352086 8.514431 5.656302 4.991691 47 H 5.844515 9.815848 11.702737 3.496020 8.886747 48 H 4.851997 8.294294 10.526043 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500957 17 C 3.558520 3.649700 1.396586 3.588756 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807437 2.440928 4.651969 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076752 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629300 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681895 8.310134 6.608632 4.722099 27 C 5.223539 6.024157 7.124954 5.282937 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972019 29 C 6.587099 7.303738 8.403612 6.555107 5.513702 30 C 7.547082 8.138800 9.484078 7.653672 6.311991 31 C 8.918645 9.476169 10.789512 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895445 4.204901 3.047691 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738383 3.895141 2.130899 3.585316 4.907082 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617772 5.720845 3.426245 5.351356 7.005324 42 H 4.940578 2.866759 3.709312 6.205279 5.546319 43 H 4.943032 5.331658 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233167 7.034610 45 H 6.338191 6.753944 8.535219 6.950274 4.843799 46 H 4.576506 5.518794 6.321875 4.472743 3.728925 47 H 8.292500 8.711051 10.397974 8.663970 6.866719 48 H 7.056636 7.811198 8.691442 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398248 4.132817 6.915237 4.112020 4.747396 22 C 6.644242 7.238613 1.376670 8.005042 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147339 25 C 4.561355 4.133157 7.410138 5.151625 4.764446 26 C 9.121610 9.109675 2.503675 10.488017 10.479496 27 C 8.189523 7.618624 2.481668 9.477544 8.978174 28 C 10.332904 10.122516 3.772718 11.688856 11.501402 29 C 9.516756 8.798195 3.758763 10.787559 10.145734 30 C 10.519778 9.991708 4.270894 11.834503 11.358794 31 C 11.868972 11.216734 5.694624 13.168424 12.572306 32 H 2.771007 3.854335 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202041 4.712421 4.239624 5.204924 35 H 4.546918 3.780460 4.080558 5.564569 4.938329 36 H 3.360266 2.960922 5.333394 4.143556 3.810361 37 H 4.562563 4.593471 4.286898 5.526245 5.547663 38 H 3.975308 2.859803 4.931766 5.023496 4.171706 39 H 3.352227 1.084794 6.559273 3.870277 2.149071 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304544 4.625573 7.149604 3.949611 5.126898 43 H 7.556701 8.270394 2.221127 8.909116 9.537270 44 H 5.442338 4.662469 8.145647 5.907557 5.177379 45 H 9.206431 9.464175 2.733837 10.581694 10.814138 46 H 7.460304 6.697840 2.672942 8.696705 8.036803 47 H 11.246463 11.135026 4.648315 12.614023 12.515304 48 H 9.887338 8.919507 4.628504 11.099324 10.227211 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015676 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218808 8.234156 0.000000 26 C 8.981403 3.011713 11.080041 1.404342 9.261849 27 C 8.359423 3.777738 9.799746 1.403848 8.266755 28 C 10.103771 4.394477 12.196942 2.426249 10.189297 29 C 9.553235 4.954471 11.041513 2.426297 9.290090 30 C 10.372545 5.211439 12.188591 2.807018 10.209943 31 C 11.645186 6.610796 13.462794 4.230760 11.347713 32 H 4.770002 4.221318 4.859739 5.680580 5.927199 33 H 3.262626 3.774059 6.107616 4.757475 3.892978 34 H 2.650980 4.422581 5.192514 6.020994 4.134867 35 H 6.310531 4.895821 5.697986 4.861719 6.502511 36 H 5.952620 5.809977 4.304385 6.361606 6.444821 37 H 6.866544 4.715936 5.935545 5.297396 7.529010 38 H 3.742338 5.586284 5.068581 5.674460 3.229593 39 H 4.618484 7.203054 3.374069 7.385817 4.196532 40 H 4.577169 8.523344 2.162685 10.010632 5.859957 41 H 5.573526 9.382947 2.144536 9.808626 5.262128 42 H 1.081447 6.861783 4.813633 8.359140 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505932 5.763082 8.844123 1.080972 45 H 8.996192 2.704569 11.294482 2.164001 9.484771 46 H 7.834353 4.049564 8.919989 2.147520 7.655898 47 H 10.903338 5.051732 13.173586 3.409847 11.039521 48 H 9.984786 5.899787 11.222012 3.410148 9.529522 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741062 5.209335 6.884892 6.446815 7.200030 34 H 6.968989 6.610289 8.231660 7.929722 8.666337 35 H 6.237944 4.591993 7.165651 5.782387 6.978711 36 H 7.689029 6.282068 8.735392 7.520615 8.669846 37 H 6.525645 5.380225 7.588825 6.625052 7.640023 38 H 6.927716 5.477786 7.828267 6.573597 7.680970 39 H 8.745040 7.051313 9.651849 8.141085 9.390684 40 H 11.157760 10.306813 12.405430 11.642962 12.637149 41 H 11.167968 9.505738 12.116072 10.595913 11.863547 42 H 9.267097 8.844339 10.465032 10.091683 10.850361 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871564 8.744923 10.700535 9.666186 10.613157 45 H 1.085648 3.404111 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525655 3.316513 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867183 4.030567 2.555719 3.492005 3.459659 39 H 10.549100 4.303486 4.500032 4.654179 3.452650 40 H 13.996527 4.535661 6.139005 4.710073 6.449230 41 H 13.014381 5.802454 6.568517 6.208112 5.489296 42 H 12.167157 4.674466 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583007 5.177585 5.960976 44 H 11.668115 6.869326 4.780866 5.186826 7.116732 45 H 4.580517 6.830771 5.825703 6.881528 6.736957 46 H 4.595249 5.571590 4.830421 6.194137 3.668963 47 H 2.673512 8.947458 7.715793 9.021613 8.206356 48 H 2.673172 8.046935 7.012826 8.528805 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104052 4.639255 2.387842 0.000000 40 H 4.960544 6.192838 5.999590 4.952950 0.000000 41 H 4.473539 6.240569 4.724706 2.500611 4.299698 42 H 6.162541 6.978822 4.552289 5.275179 4.177124 43 H 6.856770 5.698229 6.559153 8.254744 9.361435 44 H 7.136285 8.290828 3.751837 4.565411 6.644438 45 H 8.031276 6.813739 7.362314 9.210995 11.165104 46 H 5.407508 4.681465 4.687158 6.078934 9.574620 47 H 9.740697 8.542522 8.813429 10.690443 13.293835 48 H 7.737332 6.977529 6.755380 8.162064 12.009007 41 42 43 44 45 41 H 0.000000 42 H 6.042021 0.000000 43 H 10.422133 7.509673 0.000000 44 H 5.473249 4.164447 9.284218 0.000000 45 H 11.576963 9.168726 2.217595 10.168291 0.000000 46 H 8.515173 8.369230 4.798170 8.110246 4.296964 47 H 13.152770 11.223702 4.673012 11.555615 2.455545 48 H 10.572271 10.600292 6.336224 9.806959 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831342347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2632 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1628 1464. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000625 -0.000004481 -0.000002144 2 9 -0.000000416 -0.000003177 -0.000002510 3 9 0.000000412 0.000002263 -0.000003311 4 8 0.000000286 0.000001990 0.000000663 5 7 -0.000000343 -0.000001598 0.000003114 6 7 -0.000000027 -0.000000289 -0.000001143 7 7 -0.000000067 0.000000234 0.000004483 8 7 -0.000000380 -0.000001684 0.000005120 9 7 0.000000452 0.000003363 0.000003484 10 6 0.000000033 0.000000086 -0.000000446 11 6 -0.000000004 -0.000000501 -0.000002618 12 6 -0.000000309 -0.000001962 0.000001270 13 6 0.000000128 0.000000657 -0.000001247 14 6 0.000000351 0.000001624 -0.000004172 15 6 -0.000000191 -0.000001509 -0.000001949 16 6 -0.000000086 -0.000000976 -0.000002211 17 6 0.000000477 0.000002902 -0.000000964 18 6 -0.000000239 -0.000001714 -0.000000680 19 6 0.000000012 -0.000000497 -0.000002928 20 6 0.000000551 0.000003474 -0.000001679 21 6 -0.000000496 -0.000002719 0.000003400 22 6 -0.000000563 -0.000004026 -0.000001064 23 6 0.000000339 0.000001756 -0.000002630 24 6 -0.000000082 -0.000000652 0.000000239 25 6 -0.000000134 0.000000143 0.000005702 26 6 -0.000000305 -0.000001988 0.000000731 27 6 0.000000278 0.000001758 0.000000579 28 6 -0.000000184 -0.000000973 0.000001551 29 6 0.000000437 0.000002797 0.000001451 30 6 0.000000221 0.000001445 0.000001895 31 6 0.000000100 0.000002435 0.000002903 32 1 -0.000000176 -0.000001841 -0.000003590 33 1 -0.000000366 -0.000002113 0.000002099 34 1 -0.000000553 -0.000003606 0.000000403 35 1 0.000000521 0.000002959 -0.000003230 36 1 0.000000464 0.000002324 -0.000004701 37 1 0.000000319 0.000001160 -0.000005746 38 1 0.000000249 0.000002119 0.000002225 39 1 0.000000636 0.000004220 -0.000000231 40 1 -0.000000178 -0.000001837 -0.000003683 41 1 0.000000815 0.000005214 -0.000001460 42 1 -0.000000701 -0.000004272 0.000002477 43 1 -0.000000791 -0.000005459 -0.000000834 44 1 0.000000030 0.000001403 0.000007000 45 1 -0.000000581 -0.000003860 0.000000524 46 1 0.000000412 0.000002795 0.000000164 47 1 -0.000000368 -0.000002035 0.000002000 48 1 0.000000645 0.000004647 0.000001696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007000 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000016 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 97 Trust test= 0.00D+00 RLast= 7.24D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00217 0.00289 0.00483 0.00539 Eigenvalues --- 0.00549 0.00988 0.01326 0.01477 0.01497 Eigenvalues --- 0.01521 0.01806 0.01907 0.02034 0.02043 Eigenvalues --- 0.02116 0.02122 0.02133 0.02158 0.02171 Eigenvalues --- 0.02177 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02286 0.02366 Eigenvalues --- 0.02392 0.02472 0.02882 0.03906 0.04099 Eigenvalues --- 0.04731 0.04921 0.05069 0.05483 0.05636 Eigenvalues --- 0.05677 0.05912 0.06292 0.06473 0.07063 Eigenvalues --- 0.07860 0.08267 0.08333 0.09302 0.12388 Eigenvalues --- 0.14630 0.15736 0.15793 0.15990 0.16000 Eigenvalues --- 0.16003 0.16005 0.16010 0.16015 0.16030 Eigenvalues --- 0.16066 0.16085 0.16146 0.16391 0.17414 Eigenvalues --- 0.17695 0.19409 0.19654 0.21258 0.21999 Eigenvalues --- 0.22563 0.23082 0.23416 0.23455 0.23835 Eigenvalues --- 0.24200 0.24330 0.24717 0.24951 0.24997 Eigenvalues --- 0.25119 0.25290 0.25789 0.26050 0.27245 Eigenvalues --- 0.27474 0.28922 0.29448 0.30359 0.31170 Eigenvalues --- 0.32327 0.33297 0.33820 0.34360 0.34428 Eigenvalues --- 0.34515 0.34559 0.34664 0.34823 0.35359 Eigenvalues --- 0.35385 0.35489 0.35525 0.35576 0.35659 Eigenvalues --- 0.35699 0.35815 0.36009 0.36086 0.36700 Eigenvalues --- 0.37035 0.41622 0.42271 0.42575 0.43219 Eigenvalues --- 0.43298 0.44189 0.45250 0.45392 0.45865 Eigenvalues --- 0.46770 0.47147 0.47297 0.47398 0.47806 Eigenvalues --- 0.47986 0.48366 0.49741 0.50581 0.51217 Eigenvalues --- 0.52208 0.53647 0.54816 0.55557 0.58968 Eigenvalues --- 0.62589 0.63170 1.22805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.63078511D-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= 1.07299771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000212 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 -0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14012 D102 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D103 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D106 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D108 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D113 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D114 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D118 -3.14058 0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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=-1.425014D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463330 2.590224 2 9 0 -3.559239 -1.032241 1.725579 3 9 0 -6.951383 -0.992168 -1.509292 4 8 0 -0.808942 0.390011 -1.203140 5 7 0 -2.248182 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197811 7 7 0 -2.025976 2.787795 -0.225276 8 7 0 -3.928464 3.412568 0.843225 9 7 0 8.788623 0.601330 -1.730262 10 6 0 -1.522583 -0.148613 -0.111013 11 6 0 -0.843423 -1.504851 0.246835 12 6 0 -1.420195 0.829670 1.081705 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975008 15 6 0 0.514969 -1.314129 0.856839 16 6 0 -3.938974 -0.816878 0.439990 17 6 0 -3.441781 -0.172457 -1.786961 18 6 0 2.686996 -0.897976 1.032972 19 6 0 -5.272552 -1.026811 0.130728 20 6 0 -4.769494 -0.370993 -2.151259 21 6 0 -3.388891 2.375584 1.466479 22 6 0 2.413390 -1.098332 2.367221 23 6 0 -5.663612 -0.796056 -1.180326 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179607 26 6 0 5.137468 -0.439737 1.264465 27 6 0 4.124790 -0.398466 -0.927108 28 6 0 6.368048 -0.137394 0.709298 29 6 0 5.351211 -0.096012 -1.494300 30 6 0 6.486147 0.037158 -0.679485 31 6 0 7.750336 0.347186 -1.256329 32 1 0 -1.484368 -1.973051 1.002715 33 1 0 -0.378956 1.148511 1.184845 34 1 0 -1.743003 0.371846 2.017647 35 1 0 -0.114835 -1.967037 -1.734303 36 1 0 -1.749478 -2.572389 -1.408163 37 1 0 -0.344341 -3.385410 -0.699413 38 1 0 -1.062430 1.327941 -1.271244 39 1 0 -2.720115 0.155201 -2.527647 40 1 0 -5.976212 -1.355164 0.885318 41 1 0 -5.111549 -0.201554 -3.165477 42 1 0 -3.769939 1.876581 2.347005 43 1 0 3.086806 -1.061547 3.211688 44 1 0 -3.185820 4.400342 -0.913678 45 1 0 5.065972 -0.571315 2.339735 46 1 0 3.243803 -0.501677 -1.551119 47 1 0 7.244012 -0.034488 1.340905 48 1 0 5.441026 0.039103 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422817 0.000000 3 F 8.743199 4.687498 0.000000 4 O 4.502878 4.261963 6.303470 0.000000 5 N 4.898924 3.412691 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719002 3.124941 4.937534 7 N 5.808850 4.555151 6.340066 2.861250 1.360949 8 N 6.984106 4.546560 5.837300 4.801550 2.196913 9 N 9.350947 12.925985 15.822006 9.614352 11.422344 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128358 6.376086 2.812893 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204935 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285950 9.968466 4.345191 5.724410 19 C 6.526277 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760773 3.421903 5.734833 4.210166 1.346093 22 C 1.710956 6.007360 10.135956 5.034488 5.795260 23 C 7.475528 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673169 11.129759 5.174541 6.764823 25 C 6.932885 5.048412 6.174839 4.066599 2.089484 26 C 4.689985 8.729054 12.415282 6.491328 7.787863 27 C 4.984894 8.153693 11.107341 5.003958 7.039096 28 C 6.064859 10.019212 13.529968 7.446124 8.878027 29 C 6.297766 9.520518 12.335200 6.186152 8.226554 30 C 6.765228 10.384494 13.502418 7.322366 9.083018 31 C 8.184376 11.777142 14.764769 8.559550 10.352425 32 H 2.793325 2.390135 6.095947 3.302432 4.045735 33 H 3.175951 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440151 4.970769 6.909370 2.513881 5.196015 36 H 4.847509 3.932891 5.437568 3.114877 5.126048 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100156 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946319 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630736 2.981914 5.763882 4.856020 2.131018 43 H 2.444739 6.810234 11.093137 6.064204 6.583998 44 H 7.886947 6.051287 6.604043 4.670769 3.130451 45 H 4.407689 8.659325 12.625726 6.927534 7.892041 46 H 4.925533 7.569652 10.207064 4.164245 6.497775 47 H 6.759201 10.856045 14.510342 8.455911 9.719123 48 H 7.127218 10.028924 12.480153 6.406678 8.643155 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135581 13.275926 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652326 2.430931 3.608276 10.591472 1.545994 13 C 4.679384 3.327900 4.134499 11.881993 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541309 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134707 4.248638 12.988958 2.566929 17 C 5.484113 3.634069 4.472935 12.254989 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426149 19 C 6.871680 5.021773 4.692793 14.276931 3.859007 20 C 6.819273 4.605892 4.897918 13.599456 3.841158 21 C 6.169119 2.211219 1.324735 12.714518 3.513282 22 C 2.318429 6.444455 7.930316 7.766711 4.747157 23 C 7.395595 5.195046 4.981769 14.530046 4.325591 24 C 2.451993 6.931052 8.879273 5.400050 5.563462 25 C 6.589833 1.328039 1.355423 12.326841 4.068480 26 C 3.742156 7.996951 9.859454 4.835612 6.806833 27 C 2.835486 6.962524 9.083664 4.836941 5.711502 28 C 4.878231 8.938110 10.892123 3.515160 7.933164 29 C 4.220057 8.021824 10.192475 3.515361 7.011797 30 C 5.078022 8.957039 11.053333 2.593033 8.031029 31 C 6.468525 10.128964 12.255573 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100756 2.718155 4.223940 9.635443 2.160940 34 H 4.053851 3.308714 3.924474 11.180995 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022578 5.496111 6.755475 11.010350 2.758400 37 H 3.185461 6.415696 7.838251 10.018372 3.494471 38 H 3.844708 2.038049 4.126839 9.888474 1.933413 39 H 5.241815 3.565570 4.840798 11.544952 2.714131 40 H 7.613264 5.831114 5.189058 15.121822 4.720515 41 H 7.551184 5.205934 5.525510 13.997116 4.713092 42 H 6.470545 3.238572 2.155399 13.265288 3.897932 43 H 3.361379 7.264343 8.651088 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589146 4.909543 45 H 4.100725 8.255824 9.950415 5.638981 7.042294 46 H 2.457602 6.352091 8.514436 5.656302 4.991693 47 H 5.844515 9.815849 11.702740 3.496020 8.886747 48 H 4.851997 8.294299 10.526048 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849723 5.839964 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406628 5.984234 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168725 6.526354 24 C 4.931253 5.629302 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681896 8.310134 6.608632 4.722099 27 C 5.223539 6.024160 7.124954 5.282936 4.129372 28 C 7.354531 7.856884 9.433623 7.668509 5.972019 29 C 6.587099 7.303741 8.403612 6.555107 5.513702 30 C 7.547082 8.138803 9.484078 7.653671 6.311991 31 C 8.918645 9.476172 10.789512 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047691 35 H 2.160871 4.177971 3.507358 1.090905 2.745352 36 H 2.167854 4.228696 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001424 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741317 39 H 3.738382 3.895142 2.130899 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639415 6.491373 41 H 5.617772 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866759 3.709311 6.205278 5.546319 43 H 4.943032 5.331658 7.141330 5.843195 3.496206 44 H 6.457934 4.455186 4.811633 7.233168 7.034610 45 H 6.338191 6.753944 8.535219 6.950274 4.843799 46 H 4.576506 5.518798 6.321875 4.472742 3.728925 47 H 8.292500 8.711053 10.397973 8.663969 6.866719 48 H 7.056636 7.811201 8.691442 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652945 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132817 6.915238 4.112019 4.747397 22 C 6.644243 7.238612 1.376670 8.005043 8.517013 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937635 7.779127 1.463986 9.284299 9.147338 25 C 4.561354 4.133158 7.410139 5.151624 4.764446 26 C 9.121611 9.109674 2.503675 10.488018 10.479494 27 C 8.189524 7.618623 2.481668 9.477545 8.978173 28 C 10.332905 10.122514 3.772718 11.688857 11.501401 29 C 9.516757 8.798194 3.758763 10.787559 10.145733 30 C 10.519778 9.991706 4.270894 11.834503 11.358792 31 C 11.868972 11.216732 5.694624 13.168424 12.572304 32 H 2.771008 3.854335 4.307780 4.000759 4.827650 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953701 4.202042 4.712422 4.239625 5.204924 35 H 4.546917 3.780458 4.080558 5.564567 4.938326 36 H 3.360265 2.960921 5.333394 4.143555 3.810359 37 H 4.562563 4.593469 4.286897 5.526245 5.547662 38 H 3.975308 2.859803 4.931766 5.023495 4.171706 39 H 3.352227 1.084794 6.559271 3.870277 2.149071 40 H 2.153697 3.868231 8.676520 1.082756 3.412560 41 H 3.840957 2.165474 8.884215 3.401755 1.083674 42 H 3.304542 4.625573 7.149605 3.949610 5.126898 43 H 7.556702 8.270394 2.221127 8.909117 9.537270 44 H 5.442337 4.662470 8.145648 5.907556 5.177380 45 H 9.206432 9.464173 2.733837 10.581695 10.814137 46 H 7.460305 6.697839 2.672942 8.696705 8.036802 47 H 11.246464 11.135024 4.648315 12.614024 12.515302 48 H 9.887339 8.919506 4.628504 11.099324 10.227209 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715849 8.826915 0.000000 24 C 8.015678 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234158 0.000000 26 C 8.981405 3.011713 11.080041 1.404342 9.261851 27 C 8.359426 3.777738 9.799745 1.403848 8.266758 28 C 10.103773 4.394477 12.196941 2.426249 10.189299 29 C 9.553239 4.954471 11.041512 2.426297 9.290095 30 C 10.372548 5.211439 12.188590 2.807018 10.209947 31 C 11.645190 6.610796 13.462793 4.230759 11.347717 32 H 4.770001 4.221318 4.859740 5.680580 5.927198 33 H 3.262626 3.774059 6.107616 4.757477 3.892978 34 H 2.650980 4.422582 5.192514 6.020996 4.134866 35 H 6.310531 4.895821 5.697984 4.861719 6.502511 36 H 5.952619 5.809977 4.304384 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297395 7.529011 38 H 3.742339 5.586283 5.068580 5.674460 3.229594 39 H 4.618485 7.203052 3.374069 7.385815 4.196534 40 H 4.577167 8.523346 2.162685 10.010633 5.859955 41 H 5.573527 9.382946 2.144536 9.808624 5.262129 42 H 1.081447 6.861784 4.813632 8.359143 3.148170 43 H 7.536197 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505932 5.763082 8.844125 1.080972 45 H 8.996194 2.704569 11.294482 2.164001 9.484771 46 H 7.834357 4.049564 8.919989 2.147520 7.655902 47 H 10.903341 5.051732 13.173586 3.409847 11.039523 48 H 9.984790 5.899787 11.222011 3.410148 9.529527 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741063 5.209339 6.884894 6.446819 7.200033 34 H 6.968991 6.610292 8.231662 7.929725 8.666340 35 H 6.237943 4.591992 7.165651 5.782387 6.978710 36 H 7.689029 6.282067 8.735392 7.520615 8.669845 37 H 6.525645 5.380223 7.588824 6.625051 7.640022 38 H 6.927715 5.477788 7.828267 6.573598 7.680971 39 H 8.745037 7.051311 9.651847 8.141082 9.390681 40 H 11.157762 10.306813 12.405431 11.642962 12.637150 41 H 11.167966 9.505736 12.116070 10.595911 11.863545 42 H 9.267099 8.844343 10.465035 10.091686 10.850365 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871565 8.744927 10.700537 9.666190 10.613160 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873383 2.146849 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525658 3.316513 0.000000 34 H 10.042062 2.568175 1.776905 0.000000 35 H 8.212490 3.060543 4.277596 4.711522 0.000000 36 H 9.939488 2.498364 4.737839 4.517160 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555720 3.492005 3.459659 39 H 10.549097 4.303486 4.500032 4.654179 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449229 41 H 13.014378 5.802454 6.568517 6.208113 5.489294 42 H 12.167161 4.674465 3.657795 2.545815 6.692553 43 H 6.610311 5.158103 4.583007 5.177587 5.960976 44 H 11.668118 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825703 6.881529 6.736957 46 H 4.595249 5.571590 4.830425 6.194140 3.668962 47 H 2.673512 8.947458 7.715795 9.021615 8.206356 48 H 2.673172 8.046935 7.012831 8.528808 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104051 4.639253 2.387841 0.000000 40 H 4.960542 6.192838 5.999589 4.952950 0.000000 41 H 4.473537 6.240568 4.724705 2.500611 4.299698 42 H 6.162539 6.978821 4.552289 5.275180 4.177122 43 H 6.856770 5.698229 6.559153 8.254742 9.361437 44 H 7.136285 8.290829 3.751837 4.565413 6.644436 45 H 8.031276 6.813739 7.362314 9.210993 11.165106 46 H 5.407507 4.681463 4.687161 6.078932 9.574620 47 H 9.740697 8.542522 8.813428 10.690440 13.293836 48 H 7.737331 6.977527 6.755383 8.162062 12.009007 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422132 7.509675 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576961 9.168728 2.217595 10.168291 0.000000 46 H 8.515171 8.369233 4.798170 8.110251 4.296964 47 H 13.152767 11.223704 4.673012 11.555616 2.455545 48 H 10.572269 10.600296 6.336224 9.806965 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831249807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 42. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1528 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 42. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2673 1917. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 1 cycles NFock= 1 Conv=0.86D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000597 -0.000004480 -0.000002221 2 9 -0.000000427 -0.000003165 -0.000002601 3 9 0.000000397 0.000002263 -0.000003318 4 8 0.000000286 0.000002041 0.000000678 5 7 -0.000000511 -0.000001634 0.000003216 6 7 -0.000000026 -0.000000329 -0.000001159 7 7 0.000000035 0.000000195 0.000004513 8 7 -0.000000371 -0.000001794 0.000005215 9 7 0.000000575 0.000003394 0.000003440 10 6 0.000000013 0.000000076 -0.000000444 11 6 0.000000047 -0.000000500 -0.000002578 12 6 -0.000000332 -0.000001963 0.000001277 13 6 0.000000072 0.000000651 -0.000001178 14 6 0.000000348 0.000001606 -0.000004160 15 6 -0.000000305 -0.000001522 -0.000001876 16 6 -0.000000075 -0.000000986 -0.000002181 17 6 0.000000506 0.000002907 -0.000000954 18 6 0.000000018 -0.000001649 -0.000000605 19 6 0.000000066 -0.000000489 -0.000002921 20 6 0.000000527 0.000003477 -0.000001709 21 6 -0.000000380 -0.000002741 0.000003394 22 6 -0.000000572 -0.000004024 -0.000001150 23 6 0.000000325 0.000001736 -0.000002576 24 6 -0.000000032 -0.000000641 0.000000253 25 6 -0.000000197 0.000000250 0.000005594 26 6 -0.000000588 -0.000002041 0.000000655 27 6 0.000000186 0.000001718 0.000000818 28 6 -0.000000280 -0.000001042 0.000001980 29 6 0.000000087 0.000002755 0.000001235 30 6 0.000000227 0.000001448 0.000001891 31 6 0.000000355 0.000002501 0.000002762 32 1 -0.000000168 -0.000001826 -0.000003618 33 1 -0.000000384 -0.000002102 0.000002086 34 1 -0.000000531 -0.000003594 0.000000361 35 1 0.000000523 0.000002958 -0.000003236 36 1 0.000000474 0.000002320 -0.000004702 37 1 0.000000319 0.000001164 -0.000005753 38 1 0.000000263 0.000002108 0.000002221 39 1 0.000000637 0.000004220 -0.000000244 40 1 -0.000000176 -0.000001833 -0.000003696 41 1 0.000000809 0.000005217 -0.000001476 42 1 -0.000000671 -0.000004223 0.000002411 43 1 -0.000000812 -0.000005459 -0.000000865 44 1 0.000000028 0.000001430 0.000006970 45 1 -0.000000548 -0.000003848 0.000000464 46 1 0.000000451 0.000002804 0.000000152 47 1 -0.000000282 -0.000002019 0.000002009 48 1 0.000000692 0.000004666 0.000001627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006970 RMS 0.000002228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000047 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 98 Trust test= 0.00D+00 RLast= 4.97D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00220 0.00283 0.00483 0.00540 Eigenvalues --- 0.00549 0.00988 0.01327 0.01477 0.01497 Eigenvalues --- 0.01520 0.01806 0.01907 0.02034 0.02043 Eigenvalues --- 0.02116 0.02122 0.02133 0.02158 0.02171 Eigenvalues --- 0.02177 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02286 0.02365 Eigenvalues --- 0.02391 0.02473 0.02883 0.03908 0.04097 Eigenvalues --- 0.04732 0.04924 0.05069 0.05483 0.05636 Eigenvalues --- 0.05677 0.05912 0.06291 0.06478 0.07063 Eigenvalues --- 0.07865 0.08267 0.08334 0.09302 0.12390 Eigenvalues --- 0.14619 0.15735 0.15790 0.15991 0.16001 Eigenvalues --- 0.16004 0.16005 0.16010 0.16016 0.16030 Eigenvalues --- 0.16067 0.16083 0.16147 0.16392 0.17418 Eigenvalues --- 0.17696 0.19409 0.19644 0.21249 0.21996 Eigenvalues --- 0.22564 0.23065 0.23414 0.23453 0.23834 Eigenvalues --- 0.24202 0.24327 0.24720 0.24954 0.24997 Eigenvalues --- 0.25121 0.25292 0.25792 0.26051 0.27244 Eigenvalues --- 0.27469 0.28904 0.29466 0.30371 0.31178 Eigenvalues --- 0.32313 0.33295 0.33821 0.34359 0.34443 Eigenvalues --- 0.34515 0.34558 0.34670 0.34823 0.35360 Eigenvalues --- 0.35385 0.35492 0.35524 0.35580 0.35661 Eigenvalues --- 0.35700 0.35823 0.35999 0.36088 0.36726 Eigenvalues --- 0.37025 0.41629 0.42275 0.42578 0.43174 Eigenvalues --- 0.43353 0.44200 0.45259 0.45398 0.45891 Eigenvalues --- 0.46769 0.47138 0.47296 0.47428 0.47768 Eigenvalues --- 0.48000 0.48308 0.49803 0.50633 0.51244 Eigenvalues --- 0.52217 0.53654 0.54812 0.55557 0.58980 Eigenvalues --- 0.62601 0.63168 1.22793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.28582710D-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= 1.07372186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000694 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 -0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 -0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 -0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 -0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A26 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 -0.00000 0.00000 -0.00000 -0.00000 2.14108 A28 2.11251 0.00000 0.00000 0.00000 0.00000 2.11251 A29 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A32 1.92747 0.00000 0.00000 -0.00000 -0.00000 1.92747 A33 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A40 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A41 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 A44 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 2.00094 -0.00000 0.00000 -0.00000 -0.00000 2.00094 A46 2.08128 0.00000 0.00000 0.00000 0.00000 2.08128 A47 2.20096 0.00000 0.00000 0.00000 0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 0.00000 0.00000 2.11310 A50 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A51 2.06670 -0.00000 0.00000 -0.00000 -0.00000 2.06670 A52 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A53 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A54 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 -0.00000 0.00000 0.00000 0.00000 2.13616 A56 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A57 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A58 2.10452 -0.00000 0.00000 -0.00000 -0.00000 2.10452 A59 2.25044 -0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 A62 2.13043 -0.00000 0.00000 -0.00000 -0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 -0.00000 0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 0.00000 0.00000 0.00000 0.00000 2.15176 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A71 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A74 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A77 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A78 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A79 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A80 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A81 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14171 A85 3.14211 -0.00000 0.00000 -0.00000 -0.00000 3.14211 D1 0.00785 -0.00000 0.00000 0.00000 0.00000 0.00785 D2 -3.12823 -0.00000 0.00000 -0.00000 -0.00000 -3.12824 D3 -0.00655 0.00000 0.00000 0.00000 0.00000 -0.00655 D4 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D5 -2.87460 -0.00000 0.00000 -0.00000 -0.00000 -2.87460 D6 -0.79951 0.00000 0.00000 -0.00000 -0.00000 -0.79951 D7 1.32431 0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.00384 -0.00000 0.00000 0.00000 0.00000 3.00385 D9 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D10 -1.03696 0.00000 0.00000 0.00000 0.00000 -1.03696 D11 1.04758 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0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.081933D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463334 2.590222 2 9 0 -3.559235 -1.032237 1.725581 3 9 0 -6.951387 -0.992169 -1.509282 4 8 0 -0.808944 0.390009 -1.203146 5 7 0 -2.248179 1.997368 0.860090 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025976 2.787793 -0.225284 8 7 0 -3.928460 3.412571 0.843222 9 7 0 8.788624 0.601336 -1.730255 10 6 0 -1.522583 -0.148613 -0.111017 11 6 0 -0.843423 -1.504852 0.246832 12 6 0 -1.420192 0.829671 1.081700 13 6 0 -2.986391 -0.387954 -0.484412 14 6 0 -0.758663 -2.413166 -0.975010 15 6 0 0.514968 -1.314129 0.856837 16 6 0 -3.938973 -0.816876 0.439993 17 6 0 -3.441785 -0.172461 -1.786960 18 6 0 2.686995 -0.897978 1.032972 19 6 0 -5.272551 -1.026810 0.130734 20 6 0 -4.769499 -0.370996 -2.151255 21 6 0 -3.388885 2.375588 1.466477 22 6 0 2.413389 -1.098336 2.367220 23 6 0 -5.663615 -0.796058 -1.180319 24 6 0 3.994998 -0.576527 0.459341 25 6 0 -3.062772 3.616442 -0.179614 26 6 0 5.137468 -0.439747 1.264466 27 6 0 4.124788 -0.398456 -0.927105 28 6 0 6.368049 -0.137402 0.709301 29 6 0 5.351210 -0.096000 -1.494296 30 6 0 6.486147 0.037161 -0.679481 31 6 0 7.750336 0.347191 -1.256323 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378953 1.148513 1.184836 34 1 0 -1.742998 0.371849 2.017643 35 1 0 -0.114834 -1.967040 -1.734305 36 1 0 -1.749477 -2.572390 -1.408165 37 1 0 -0.344342 -3.385412 -0.699414 38 1 0 -1.062432 1.327938 -1.271251 39 1 0 -2.720120 0.155196 -2.527649 40 1 0 -5.976210 -1.355162 0.885327 41 1 0 -5.111556 -0.201559 -3.165473 42 1 0 -3.769930 1.876588 2.347006 43 1 0 3.086804 -1.061550 3.211688 44 1 0 -3.185821 4.400340 -0.913686 45 1 0 5.065974 -0.571335 2.339735 46 1 0 3.243801 -0.501659 -1.551117 47 1 0 7.244014 -0.034504 1.340908 48 1 0 5.441024 0.039124 -2.567058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422812 0.000000 3 F 8.743195 4.687498 0.000000 4 O 4.502882 4.261963 6.303470 0.000000 5 N 4.898926 3.412690 6.055693 2.985288 0.000000 6 N 2.573682 5.379540 8.719003 3.124943 4.937532 7 N 5.808854 4.555150 6.340065 2.861250 1.360949 8 N 6.984107 4.546560 5.837303 4.801551 2.196913 9 N 9.350947 12.925981 15.822011 9.614355 11.422338 10 C 3.771020 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386236 3.822953 12 C 3.503232 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988680 4.128360 6.376088 2.812892 5.003904 15 C 1.756516 4.175321 7.838917 2.983347 4.312889 16 C 5.204931 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754826 3.624876 18 C 2.543709 6.285946 9.968467 4.345195 5.724409 19 C 6.526273 2.340731 2.347198 4.869333 4.338714 20 C 7.363040 4.114832 2.357672 4.142950 4.586328 21 C 5.760773 3.421904 5.734836 4.210167 1.346093 22 C 1.710956 6.007354 10.135954 5.034492 5.795260 23 C 7.475525 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673165 11.129760 5.174544 6.764820 25 C 6.932888 5.048412 6.174839 4.066599 2.089484 26 C 4.689985 8.729050 12.415283 6.491334 7.787865 27 C 4.984894 8.153688 11.107343 5.003957 7.039087 28 C 6.064859 10.019208 13.529971 7.446129 8.878027 29 C 6.297766 9.520513 12.335203 6.186151 8.226544 30 C 6.765227 10.384490 13.502422 7.322368 9.083014 31 C 8.184376 11.777138 14.764773 8.559552 10.352420 32 H 2.793324 2.390134 6.095944 3.302432 4.045735 33 H 3.175956 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970771 6.909375 2.513880 5.196015 36 H 4.847508 3.932895 5.437571 3.114874 5.126049 37 H 3.965919 4.664072 7.073651 3.837108 5.918696 38 H 5.100160 4.559107 6.333983 0.973964 2.529179 39 H 6.395385 4.494895 4.500793 2.337101 3.884984 40 H 6.946314 2.579163 2.610916 5.840204 5.013812 41 H 8.316083 5.198282 2.598656 4.765832 5.407344 42 H 5.630734 2.981917 5.763887 4.856021 2.131017 43 H 2.444739 6.810228 11.093134 6.064209 6.583998 44 H 7.886951 6.051286 6.604042 4.670770 3.130452 45 H 4.407689 8.659321 12.625727 6.927542 7.892047 46 H 4.925532 7.569647 10.207066 4.164240 6.497761 47 H 6.759200 10.856041 14.510345 8.455918 9.719126 48 H 7.127218 10.028920 12.480156 6.406674 8.643142 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619681 11.135579 13.275920 0.000000 10 C 3.257053 2.981433 4.402369 10.464480 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652323 2.430931 3.608275 10.591466 1.545994 13 C 4.679385 3.327899 4.134501 11.881995 1.529523 14 C 2.976088 5.405381 6.876975 10.040334 2.541310 15 C 1.300759 4.945013 6.487367 8.877806 2.539051 16 C 5.547014 4.134705 4.248639 12.988958 2.566929 17 C 5.484115 3.634067 4.472937 12.254994 2.548076 18 C 1.377707 6.113936 7.898169 6.863909 4.426150 19 C 6.871680 5.021772 4.692795 14.276932 3.859007 20 C 6.819275 4.605891 4.897921 13.599462 3.841158 21 C 6.169116 2.211219 1.324735 12.714511 3.513283 22 C 2.318429 6.444458 7.930315 7.766712 4.747158 23 C 7.395596 5.195045 4.981771 14.530050 4.325591 24 C 2.451993 6.931052 8.879270 5.400051 5.563462 25 C 6.589832 1.328040 1.355423 12.326838 4.068480 26 C 3.742156 7.996956 9.859455 4.835612 6.806834 27 C 2.835486 6.962517 9.083655 4.836941 5.711499 28 C 4.878230 8.938114 10.892123 3.515160 7.933166 29 C 4.220057 8.021816 10.192464 3.515362 7.011794 30 C 5.078022 8.957037 11.053327 2.593033 8.031028 31 C 6.468525 10.128962 12.255567 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937594 2.137855 33 H 3.100752 2.718155 4.223939 9.635436 2.160940 34 H 4.053846 3.308713 3.924474 11.180987 2.202421 35 H 2.748633 5.342101 7.080085 9.266506 2.814870 36 H 4.022579 5.496110 6.755477 11.010353 2.758400 37 H 3.185463 6.415695 7.838252 10.018376 3.494471 38 H 3.844709 2.038048 4.126840 9.888476 1.933413 39 H 5.241819 3.565569 4.840801 11.544959 2.714131 40 H 7.613262 5.831113 5.189059 15.121822 4.720514 41 H 7.551187 5.205933 5.525513 13.997125 4.713092 42 H 6.470541 3.238572 2.155398 13.265278 3.897934 43 H 3.361379 7.264347 8.651087 7.726496 5.755021 44 H 7.319444 2.102247 2.148005 12.589144 4.909543 45 H 4.100724 8.255835 9.950421 5.638981 7.042298 46 H 2.457602 6.352076 8.514422 5.656302 4.991687 47 H 5.844515 9.815857 11.702743 3.496020 8.886750 48 H 4.851997 8.294286 10.526034 3.496104 7.386421 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829457 4.500956 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667447 4.456022 5.894904 4.266187 2.218537 19 C 4.456364 4.380814 2.452156 4.849726 5.839962 20 C 4.738199 4.807438 2.440928 4.651969 6.153350 21 C 4.798408 2.532521 3.406630 5.984236 5.406083 22 C 3.907445 4.479522 6.147689 4.791784 2.435534 23 C 5.076751 5.076058 2.796134 5.168727 6.526354 24 C 4.931253 5.629298 7.047412 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681896 8.310135 6.608631 4.722099 27 C 5.223539 6.024151 7.124953 5.282939 4.129372 28 C 7.354531 7.856883 9.433625 7.668509 5.972019 29 C 6.587099 7.303732 8.403612 6.555110 5.513702 30 C 7.547082 8.138797 9.484079 7.653673 6.311991 31 C 8.918646 9.476166 10.789513 8.949960 7.718549 32 H 1.096073 2.804569 2.641996 2.152147 2.110166 33 H 2.852355 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047688 35 H 2.160871 4.177970 3.507361 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765088 3.741320 39 H 3.738382 3.895142 2.130899 3.585315 4.907083 40 H 5.174514 5.056615 3.427929 5.639417 6.491371 41 H 5.617771 5.720846 3.426245 5.351355 7.005324 42 H 4.940578 2.866758 3.709314 6.205281 5.546317 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457935 4.455187 4.811632 7.233168 7.034611 45 H 6.338191 6.753948 8.535222 6.950271 4.843798 46 H 4.576507 5.518785 6.321873 4.472748 3.728925 47 H 8.292500 8.711054 10.397976 8.663968 6.866719 48 H 7.056636 7.811190 8.691440 6.854522 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652943 6.785303 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125043 2.427062 0.000000 21 C 3.398249 4.132820 6.915235 4.112021 4.747400 22 C 6.644240 7.238613 1.376670 8.005040 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937633 7.779131 1.463986 9.284298 9.147341 25 C 4.561354 4.133158 7.410139 5.151624 4.764447 26 C 9.121610 9.109678 2.503674 10.488017 10.479498 27 C 8.189522 7.618625 2.481668 9.477544 8.978176 28 C 10.332904 10.122519 3.772717 11.688856 11.501405 29 C 9.516755 8.798196 3.758762 10.787559 10.145736 30 C 10.519777 9.991711 4.270894 11.834503 11.358797 31 C 11.868972 11.216737 5.694624 13.168425 12.572310 32 H 2.771006 3.854333 4.307780 4.000756 4.827647 33 H 4.134161 4.467380 3.689339 5.458064 5.719730 34 H 2.953702 4.202042 4.712417 4.239625 5.204925 35 H 4.546920 3.780462 4.080559 5.564571 4.938331 36 H 3.360269 2.960921 5.333394 4.143559 3.810361 37 H 4.562564 4.593470 4.286898 5.526246 5.547662 38 H 3.975307 2.859803 4.931770 5.023495 4.171706 39 H 3.352227 1.084794 6.559276 3.870277 2.149071 40 H 2.153697 3.868231 8.676517 1.082756 3.412560 41 H 3.840957 2.165474 8.884218 3.401755 1.083674 42 H 3.304546 4.625577 7.149600 3.949614 5.126903 43 H 7.556698 8.270395 2.221127 8.909113 9.537270 44 H 5.442336 4.662470 8.145650 5.907555 5.177380 45 H 9.206431 9.464178 2.733837 10.581694 10.814141 46 H 7.460302 6.697839 2.672941 8.696704 8.036804 47 H 11.246464 11.135030 4.648315 12.614024 12.515308 48 H 9.887337 8.919508 4.628504 11.099324 10.227213 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715852 8.826914 0.000000 24 C 8.015673 2.532543 9.799259 0.000000 25 C 2.087027 7.661842 5.218807 8.234158 0.000000 26 C 8.981404 3.011713 11.080042 1.404341 9.261856 27 C 8.359416 3.777737 9.799747 1.403848 8.266750 28 C 10.103771 4.394476 12.196944 2.426249 10.189303 29 C 9.553229 4.954470 11.041514 2.426297 9.290086 30 C 10.372542 5.211439 12.188593 2.807018 10.209944 31 C 11.645183 6.610796 13.462796 4.230760 11.347714 32 H 4.770002 4.221317 4.859737 5.680579 5.927198 33 H 3.262625 3.774061 6.107616 4.757473 3.892978 34 H 2.650980 4.422579 5.192514 6.020990 4.134866 35 H 6.310533 4.895821 5.697988 4.861720 6.502512 36 H 5.952622 5.809977 4.304387 6.361607 6.444821 37 H 6.866545 4.715935 5.935545 5.297397 7.529011 38 H 3.742340 5.586288 5.068580 5.674463 3.229595 39 H 4.618488 7.203055 3.374069 7.385820 4.196535 40 H 4.577170 8.523342 2.162685 10.010631 5.859954 41 H 5.573531 9.382947 2.144536 9.808628 5.262129 42 H 1.081447 6.861779 4.813637 8.359136 3.148170 43 H 7.536194 1.080725 9.794388 2.938618 8.438117 44 H 3.131458 8.505935 5.763081 8.844126 1.080972 45 H 8.996197 2.704568 11.294483 2.164001 9.484782 46 H 7.834343 4.049564 8.919990 2.147520 7.655889 47 H 10.903341 5.051731 13.173589 3.409847 11.039530 48 H 9.984776 5.899787 11.222013 3.410148 9.529514 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802077 6.137278 8.069458 7.515551 8.390461 33 H 5.741064 5.209327 6.884893 6.446808 7.200026 34 H 6.968987 6.610282 8.231657 7.929715 8.666332 35 H 6.237943 4.591995 7.165651 5.782389 6.978712 36 H 7.689028 6.282070 8.735392 7.520617 8.669847 37 H 6.525643 5.380230 7.588823 6.625057 7.640024 38 H 6.927723 5.477785 7.828273 6.573595 7.680973 39 H 8.745044 7.051315 9.651854 8.141086 9.390687 40 H 11.157759 10.306812 12.405429 11.642961 12.637149 41 H 11.167972 9.505741 12.116077 10.595916 11.863551 42 H 9.267095 8.844332 10.465030 10.091675 10.850356 43 H 2.895434 4.318184 4.228777 5.310942 5.282413 44 H 9.871572 8.744920 10.700543 9.666182 10.613159 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873247 2.147882 3.409555 1.084962 2.157599 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525651 3.316515 0.000000 34 H 10.042055 2.568176 1.776905 0.000000 35 H 8.212492 3.060543 4.277594 4.711521 0.000000 36 H 9.939490 2.498364 4.737838 4.517162 1.773380 37 H 8.931197 2.488304 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555720 3.492005 3.459659 39 H 10.549104 4.303484 4.500032 4.654180 3.452651 40 H 13.996527 4.535660 6.139005 4.710074 6.449232 41 H 13.014386 5.802452 6.568517 6.208113 5.489298 42 H 12.167151 4.674466 3.657794 2.545815 6.692556 43 H 6.610311 5.158102 4.583009 5.177583 5.960976 44 H 11.668117 6.869326 4.780867 5.186826 7.116734 45 H 4.580517 6.830770 5.825709 6.881528 6.736955 46 H 4.595249 5.571590 4.830409 6.194128 3.668968 47 H 2.673512 8.947457 7.715796 9.021612 8.206355 48 H 2.673173 8.046936 7.012816 8.528796 5.965378 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962743 4.801907 0.000000 39 H 3.104049 4.639253 2.387842 0.000000 40 H 4.960547 6.192840 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724705 2.500612 4.299698 42 H 6.162544 6.978823 4.552290 5.275183 4.177127 43 H 6.856770 5.698228 6.559158 8.254746 9.361431 44 H 7.136284 8.290829 3.751838 4.565413 6.644435 45 H 8.031273 6.813734 7.362324 9.211001 11.165103 46 H 5.407512 4.681473 4.687152 6.078933 9.574619 47 H 9.740696 8.542519 8.813437 10.690449 13.293834 48 H 7.737335 6.977535 6.755376 8.162065 12.009007 41 42 43 44 45 41 H 0.000000 42 H 6.042027 0.000000 43 H 10.422133 7.509669 0.000000 44 H 5.473251 4.164447 9.284222 0.000000 45 H 11.576967 9.168728 2.217594 10.168305 0.000000 46 H 8.515174 8.369220 4.798169 8.110237 4.296964 47 H 13.152775 11.223701 4.673011 11.555627 2.455545 48 H 10.572274 10.600282 6.336224 9.806952 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831395633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3420 3125. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 1628 1464. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000620 -0.000004488 -0.000002058 2 9 -0.000000400 -0.000003199 -0.000002428 3 9 0.000000444 0.000002269 -0.000003296 4 8 0.000000285 0.000001984 0.000000662 5 7 -0.000000209 -0.000001623 0.000003041 6 7 -0.000000047 -0.000000286 -0.000001179 7 7 -0.000000144 0.000000307 0.000004463 8 7 -0.000000389 -0.000001605 0.000005044 9 7 0.000000258 0.000003313 0.000003568 10 6 0.000000028 0.000000112 -0.000000454 11 6 -0.000000021 -0.000000501 -0.000002630 12 6 -0.000000313 -0.000001981 0.000001260 13 6 0.000000164 0.000000680 -0.000001300 14 6 0.000000349 0.000001622 -0.000004189 15 6 -0.000000048 -0.000001482 -0.000002002 16 6 -0.000000092 -0.000000963 -0.000002234 17 6 0.000000425 0.000002903 -0.000000995 18 6 -0.000000426 -0.000001754 -0.000000689 19 6 -0.000000055 -0.000000504 -0.000002955 20 6 0.000000588 0.000003470 -0.000001643 21 6 -0.000000572 -0.000002706 0.000003431 22 6 -0.000000603 -0.000004038 -0.000001011 23 6 0.000000333 0.000001761 -0.000002672 24 6 -0.000000164 -0.000000661 0.000000204 25 6 -0.000000073 0.000000074 0.000005725 26 6 -0.000000114 -0.000001963 0.000000828 27 6 0.000000302 0.000001786 0.000000397 28 6 -0.000000127 -0.000000939 0.000001366 29 6 0.000000565 0.000002811 0.000001547 30 6 0.000000122 0.000001417 0.000001960 31 6 0.000000283 0.000002484 0.000002829 32 1 -0.000000192 -0.000001850 -0.000003570 33 1 -0.000000351 -0.000002114 0.000002099 34 1 -0.000000557 -0.000003622 0.000000435 35 1 0.000000524 0.000002962 -0.000003226 36 1 0.000000465 0.000002327 -0.000004698 37 1 0.000000322 0.000001154 -0.000005741 38 1 0.000000252 0.000002122 0.000002237 39 1 0.000000632 0.000004218 -0.000000216 40 1 -0.000000182 -0.000001841 -0.000003669 41 1 0.000000817 0.000005212 -0.000001451 42 1 -0.000000729 -0.000004309 0.000002540 43 1 -0.000000775 -0.000005458 -0.000000810 44 1 0.000000029 0.000001380 0.000007027 45 1 -0.000000601 -0.000003864 0.000000575 46 1 0.000000388 0.000002786 0.000000175 47 1 -0.000000401 -0.000002041 0.000001997 48 1 0.000000631 0.000004640 0.000001711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007027 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000037 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 99 DE= -4.09D-12 DEPred=-1.08D-12 R= 3.78D+00 Trust test= 3.78D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00217 0.00289 0.00483 0.00539 Eigenvalues --- 0.00550 0.00988 0.01327 0.01477 0.01496 Eigenvalues --- 0.01521 0.01806 0.01907 0.02034 0.02043 Eigenvalues --- 0.02116 0.02122 0.02133 0.02158 0.02171 Eigenvalues --- 0.02177 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02286 0.02365 Eigenvalues --- 0.02394 0.02473 0.02883 0.03907 0.04101 Eigenvalues --- 0.04733 0.04923 0.05069 0.05484 0.05636 Eigenvalues --- 0.05677 0.05912 0.06292 0.06481 0.07065 Eigenvalues --- 0.07863 0.08268 0.08335 0.09302 0.12395 Eigenvalues --- 0.14622 0.15737 0.15786 0.15991 0.16001 Eigenvalues --- 0.16005 0.16006 0.16010 0.16018 0.16024 Eigenvalues --- 0.16066 0.16082 0.16149 0.16395 0.17414 Eigenvalues --- 0.17700 0.19398 0.19664 0.21238 0.22002 Eigenvalues --- 0.22562 0.23092 0.23415 0.23456 0.23837 Eigenvalues --- 0.24199 0.24331 0.24717 0.24953 0.24997 Eigenvalues --- 0.25118 0.25294 0.25799 0.26051 0.27249 Eigenvalues --- 0.27432 0.28963 0.29451 0.30369 0.31184 Eigenvalues --- 0.32308 0.33295 0.33826 0.34367 0.34430 Eigenvalues --- 0.34515 0.34558 0.34667 0.34823 0.35364 Eigenvalues --- 0.35385 0.35493 0.35529 0.35577 0.35660 Eigenvalues --- 0.35699 0.35837 0.36022 0.36085 0.36709 Eigenvalues --- 0.37038 0.41657 0.42281 0.42562 0.43232 Eigenvalues --- 0.43315 0.44212 0.45199 0.45379 0.45881 Eigenvalues --- 0.46769 0.47131 0.47290 0.47416 0.47766 Eigenvalues --- 0.47985 0.48358 0.49808 0.50562 0.51226 Eigenvalues --- 0.52200 0.53658 0.54819 0.55572 0.59012 Eigenvalues --- 0.62612 0.63184 1.22906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-8.37516980D-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= 1.07265441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000787 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 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2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -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 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.180955D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590224 2 9 0 -3.559239 -1.032241 1.725579 3 9 0 -6.951383 -0.992166 -1.509291 4 8 0 -0.808942 0.390011 -1.203140 5 7 0 -2.248181 1.997367 0.860096 6 7 0 1.598801 -1.026099 0.197811 7 7 0 -2.025976 2.787794 -0.225276 8 7 0 -3.928464 3.412568 0.843226 9 7 0 8.788623 0.601330 -1.730261 10 6 0 -1.522583 -0.148613 -0.111013 11 6 0 -0.843423 -1.504852 0.246834 12 6 0 -1.420195 0.829669 1.081705 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975009 15 6 0 0.514968 -1.314129 0.856839 16 6 0 -3.938974 -0.816877 0.439990 17 6 0 -3.441781 -0.172457 -1.786961 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272552 -1.026810 0.130728 20 6 0 -4.769494 -0.370992 -2.151259 21 6 0 -3.388890 2.375583 1.466479 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663612 -0.796055 -1.180326 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179606 26 6 0 5.137467 -0.439734 1.264465 27 6 0 4.124790 -0.398469 -0.927109 28 6 0 6.368048 -0.137391 0.709299 29 6 0 5.351212 -0.096014 -1.494300 30 6 0 6.486147 0.037158 -0.679485 31 6 0 7.750336 0.347187 -1.256329 32 1 0 -1.484368 -1.973051 1.002715 33 1 0 -0.378956 1.148511 1.184845 34 1 0 -1.743002 0.371845 2.017647 35 1 0 -0.114835 -1.967037 -1.734304 36 1 0 -1.749478 -2.572389 -1.408163 37 1 0 -0.344341 -3.385410 -0.699414 38 1 0 -1.062430 1.327941 -1.271244 39 1 0 -2.720115 0.155202 -2.527648 40 1 0 -5.976212 -1.355164 0.885318 41 1 0 -5.111549 -0.201553 -3.165477 42 1 0 -3.769938 1.876580 2.347006 43 1 0 3.086805 -1.061547 3.211687 44 1 0 -3.185820 4.400342 -0.913677 45 1 0 5.065971 -0.571310 2.339736 46 1 0 3.243804 -0.501681 -1.551120 47 1 0 7.244011 -0.034484 1.340906 48 1 0 5.441027 0.039099 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422817 0.000000 3 F 8.743199 4.687498 0.000000 4 O 4.502878 4.261963 6.303470 0.000000 5 N 4.898924 3.412690 6.055692 2.985288 0.000000 6 N 2.573682 5.379543 8.719002 3.124941 4.937534 7 N 5.808849 4.555150 6.340066 2.861250 1.360949 8 N 6.984106 4.546559 5.837299 4.801550 2.196913 9 N 9.350947 12.925985 15.822006 9.614352 11.422343 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503229 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376086 2.812893 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285950 9.968466 4.345191 5.724410 19 C 6.526277 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760772 3.421902 5.734833 4.210166 1.346093 22 C 1.710956 6.007359 10.135956 5.034487 5.795259 23 C 7.475527 3.595616 1.343515 4.997510 4.861244 24 C 3.976589 7.673169 11.129758 5.174540 6.764822 25 C 6.932885 5.048412 6.174838 4.066599 2.089484 26 C 4.689985 8.729054 12.415281 6.491327 7.787861 27 C 4.984894 8.153693 11.107341 5.003958 7.039097 28 C 6.064859 10.019211 13.529967 7.446123 8.878025 29 C 6.297766 9.520518 12.335200 6.186153 8.226555 30 C 6.765228 10.384494 13.502418 7.322365 9.083018 31 C 8.184376 11.777142 14.764769 8.559550 10.352424 32 H 2.793325 2.390135 6.095947 3.302432 4.045735 33 H 3.175951 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440151 4.970769 6.909370 2.513881 5.196015 36 H 4.847509 3.932891 5.437568 3.114877 5.126048 37 H 3.965922 4.664071 7.073650 3.837109 5.918696 38 H 5.100156 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946319 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630735 2.981913 5.763882 4.856020 2.131018 43 H 2.444739 6.810233 11.093137 6.064204 6.583997 44 H 7.886947 6.051286 6.604042 4.670770 3.130451 45 H 4.407689 8.659324 12.625725 6.927532 7.892038 46 H 4.925533 7.569652 10.207064 4.164247 6.497777 47 H 6.759201 10.856044 14.510341 8.455910 9.719121 48 H 7.127218 10.028925 12.480153 6.406679 8.643157 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135581 13.275926 0.000000 10 C 3.257052 2.981434 4.402368 10.464480 0.000000 11 C 2.489190 4.477514 5.835595 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591471 1.545994 13 C 4.679384 3.327900 4.134499 11.881993 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484113 3.634068 4.472935 12.254989 2.548076 18 C 1.377707 6.113934 7.898170 6.863909 4.426149 19 C 6.871680 5.021772 4.692792 14.276931 3.859007 20 C 6.819273 4.605891 4.897918 13.599456 3.841158 21 C 6.169119 2.211219 1.324735 12.714518 3.513282 22 C 2.318429 6.444454 7.930315 7.766712 4.747156 23 C 7.395595 5.195046 4.981768 14.530046 4.325591 24 C 2.451993 6.931051 8.879273 5.400050 5.563462 25 C 6.589833 1.328040 1.355423 12.326841 4.068480 26 C 3.742156 7.996948 9.859451 4.835612 6.806832 27 C 2.835486 6.962525 9.083665 4.836941 5.711502 28 C 4.878231 8.938108 10.892121 3.515160 7.933164 29 C 4.220057 8.021825 10.192475 3.515362 7.011797 30 C 5.078022 8.957038 11.053332 2.593033 8.031028 31 C 6.468525 10.128964 12.255572 1.169291 9.356526 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100756 2.718155 4.223940 9.635443 2.160940 34 H 4.053851 3.308714 3.924474 11.180994 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022578 5.496111 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844707 2.038049 4.126839 9.888474 1.933413 39 H 5.241815 3.565570 4.840798 11.544952 2.714131 40 H 7.613263 5.831114 5.189057 15.121822 4.720515 41 H 7.551184 5.205933 5.525510 13.997116 4.713092 42 H 6.470545 3.238572 2.155399 13.265287 3.897932 43 H 3.361379 7.264343 8.651087 7.726496 5.755019 44 H 7.319444 2.102247 2.148005 12.589146 4.909543 45 H 4.100725 8.255821 9.950411 5.638981 7.042293 46 H 2.457602 6.352093 8.514438 5.656302 4.991694 47 H 5.844516 9.815846 11.702737 3.496020 8.886746 48 H 4.851997 8.294301 10.526050 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176957 3.076875 1.394959 3.829455 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893767 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849723 5.839964 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406628 5.984234 5.406085 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076752 5.076058 2.796134 5.168725 6.526354 24 C 4.931253 5.629301 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681894 8.310133 6.608633 4.722099 27 C 5.223539 6.024160 7.124954 5.282936 4.129372 28 C 7.354531 7.856883 9.433622 7.668510 5.972019 29 C 6.587099 7.303741 8.403612 6.555107 5.513702 30 C 7.547082 8.138802 9.484077 7.653671 6.311991 31 C 8.918645 9.476171 10.789512 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047691 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228696 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741317 39 H 3.738382 3.895142 2.130899 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639415 6.491373 41 H 5.617772 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866759 3.709311 6.205277 5.546319 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233168 7.034610 45 H 6.338191 6.753942 8.535218 6.950275 4.843799 46 H 4.576507 5.518799 6.321876 4.472742 3.728925 47 H 8.292500 8.711051 10.397972 8.663970 6.866719 48 H 7.056636 7.811202 8.691442 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785300 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125040 2.427062 0.000000 21 C 3.398246 4.132817 6.915237 4.112018 4.747397 22 C 6.644243 7.238612 1.376670 8.005043 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937635 7.779127 1.463986 9.284299 9.147338 25 C 4.561354 4.133157 7.410138 5.151623 4.764446 26 C 9.121610 9.109673 2.503675 10.488017 10.479494 27 C 8.189524 7.618624 2.481668 9.477545 8.978173 28 C 10.332904 10.122514 3.772718 11.688856 11.501400 29 C 9.516757 8.798194 3.758763 10.787560 10.145733 30 C 10.519778 9.991706 4.270894 11.834503 11.358792 31 C 11.868972 11.216732 5.694624 13.168424 12.572304 32 H 2.771008 3.854335 4.307780 4.000759 4.827650 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953702 4.202042 4.712421 4.239625 5.204925 35 H 4.546917 3.780458 4.080558 5.564567 4.938326 36 H 3.360265 2.960921 5.333394 4.143555 3.810360 37 H 4.562563 4.593469 4.286898 5.526245 5.547662 38 H 3.975307 2.859802 4.931765 5.023495 4.171705 39 H 3.352227 1.084794 6.559271 3.870277 2.149071 40 H 2.153697 3.868231 8.676520 1.082756 3.412560 41 H 3.840957 2.165474 8.884215 3.401755 1.083674 42 H 3.304542 4.625573 7.149605 3.949609 5.126898 43 H 7.556702 8.270393 2.221127 8.909117 9.537269 44 H 5.442337 4.662470 8.145648 5.907555 5.177379 45 H 9.206431 9.464172 2.733837 10.581694 10.814136 46 H 7.460306 6.697840 2.672942 8.696705 8.036802 47 H 11.246463 11.135023 4.648315 12.614023 12.515301 48 H 9.887339 8.919507 4.628505 11.099325 10.227210 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715849 8.826915 0.000000 24 C 8.015677 2.532543 9.799257 0.000000 25 C 2.087027 7.661839 5.218807 8.234157 0.000000 26 C 8.981403 3.011713 11.080040 1.404342 9.261848 27 C 8.359427 3.777738 9.799746 1.403848 8.266760 28 C 10.103771 4.394477 12.196941 2.426249 10.189297 29 C 9.553240 4.954471 11.041512 2.426297 9.290096 30 C 10.372548 5.211439 12.188590 2.807018 10.209946 31 C 11.645189 6.610796 13.462793 4.230760 11.347716 32 H 4.770000 4.221318 4.859740 5.680580 5.927198 33 H 3.262626 3.774058 6.107616 4.757476 3.892978 34 H 2.650980 4.422581 5.192514 6.020995 4.134866 35 H 6.310531 4.895822 5.697984 4.861719 6.502512 36 H 5.952619 5.809977 4.304384 6.361606 6.444821 37 H 6.866543 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586282 5.068580 5.674459 3.229594 39 H 4.618485 7.203052 3.374069 7.385814 4.196534 40 H 4.577167 8.523346 2.162685 10.010633 5.859954 41 H 5.573527 9.382946 2.144536 9.808624 5.262129 42 H 1.081447 6.861783 4.813632 8.359142 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438113 44 H 3.131458 8.505931 5.763081 8.844124 1.080972 45 H 8.996190 2.704569 11.294481 2.164001 9.484768 46 H 7.834359 4.049565 8.919989 2.147520 7.655905 47 H 10.903338 5.051732 13.173585 3.409847 11.039520 48 H 9.984792 5.899787 11.222012 3.410148 9.529530 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741061 5.209339 6.884892 6.446819 7.200032 34 H 6.968989 6.610292 8.231660 7.929725 8.666339 35 H 6.237944 4.591992 7.165652 5.782386 6.978710 36 H 7.689029 6.282067 8.735392 7.520614 8.669845 37 H 6.525646 5.380223 7.588825 6.625051 7.640022 38 H 6.927714 5.477788 7.828265 6.573599 7.680970 39 H 8.745036 7.051312 9.651846 8.141083 9.390681 40 H 11.157761 10.306813 12.405431 11.642963 12.637150 41 H 11.167965 9.505736 12.116070 10.595911 11.863544 42 H 9.267097 8.844343 10.465033 10.091687 10.850364 43 H 2.895434 4.318185 4.228778 5.310942 5.282414 44 H 9.871563 8.744929 10.700535 9.666191 10.613160 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525657 3.316513 0.000000 34 H 10.042061 2.568174 1.776905 0.000000 35 H 8.212491 3.060543 4.277596 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517160 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867183 4.030567 2.555720 3.492005 3.459659 39 H 10.549097 4.303486 4.500032 4.654179 3.452648 40 H 13.996527 4.535663 6.139005 4.710074 6.449229 41 H 13.014378 5.802454 6.568517 6.208113 5.489294 42 H 12.167160 4.674464 3.657795 2.545815 6.692553 43 H 6.610311 5.158103 4.583006 5.177585 5.960976 44 H 11.668118 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830772 5.825700 6.881526 6.736958 46 H 4.595249 5.571590 4.830427 6.194141 3.668962 47 H 2.673512 8.947458 7.715792 9.021612 8.206357 48 H 2.673172 8.046935 7.012832 8.528808 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104051 4.639253 2.387841 0.000000 40 H 4.960542 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240568 4.724705 2.500612 4.299698 42 H 6.162539 6.978820 4.552290 5.275180 4.177122 43 H 6.856770 5.698230 6.559152 8.254742 9.361437 44 H 7.136285 8.290829 3.751838 4.565413 6.644435 45 H 8.031277 6.813741 7.362311 9.210992 11.165105 46 H 5.407507 4.681462 4.687163 6.078933 9.574621 47 H 9.740697 8.542523 8.813427 10.690439 13.293835 48 H 7.737330 6.977526 6.755384 8.162063 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422132 7.509674 0.000000 44 H 5.473250 4.164447 9.284217 0.000000 45 H 11.576960 9.168725 2.217595 10.168288 0.000000 46 H 8.515172 8.369235 4.798170 8.110254 4.296964 47 H 13.152766 11.223702 4.673012 11.555613 2.455545 48 H 10.572269 10.600297 6.336224 9.806968 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831899790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1199 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1461 487. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 2 cycles NFock= 2 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 -0.000000581 -0.000004501 -0.000002090 2 9 -0.000000386 -0.000003201 -0.000002421 3 9 0.000000424 0.000002260 -0.000003295 4 8 0.000000267 0.000002029 0.000000681 5 7 -0.000000209 -0.000001654 0.000002973 6 7 -0.000000017 -0.000000341 -0.000001191 7 7 -0.000000145 0.000000349 0.000004538 8 7 -0.000000376 -0.000001611 0.000005010 9 7 0.000000191 0.000003297 0.000003615 10 6 0.000000004 0.000000068 -0.000000443 11 6 -0.000000079 -0.000000507 -0.000002675 12 6 -0.000000355 -0.000001996 0.000001282 13 6 0.000000146 0.000000694 -0.000001286 14 6 0.000000340 0.000001619 -0.000004171 15 6 -0.000000072 -0.000001441 -0.000001973 16 6 -0.000000051 -0.000000957 -0.000002317 17 6 0.000000440 0.000002890 -0.000000962 18 6 -0.000000468 -0.000001727 -0.000000668 19 6 -0.000000054 -0.000000515 -0.000002928 20 6 0.000000601 0.000003478 -0.000001636 21 6 -0.000000551 -0.000002734 0.000003546 22 6 -0.000000574 -0.000004037 -0.000000971 23 6 0.000000326 0.000001768 -0.000002673 24 6 -0.000000166 -0.000000664 0.000000210 25 6 -0.000000077 0.000000073 0.000005674 26 6 -0.000000086 -0.000001955 0.000000916 27 6 0.000000266 0.000001768 0.000000350 28 6 -0.000000109 -0.000000930 0.000001394 29 6 0.000000529 0.000002796 0.000001504 30 6 0.000000006 0.000001391 0.000002048 31 6 0.000000569 0.000002552 0.000002656 32 1 -0.000000188 -0.000001848 -0.000003587 33 1 -0.000000362 -0.000002085 0.000002095 34 1 -0.000000546 -0.000003611 0.000000402 35 1 0.000000525 0.000002962 -0.000003225 36 1 0.000000473 0.000002322 -0.000004698 37 1 0.000000327 0.000001152 -0.000005741 38 1 0.000000268 0.000002113 0.000002234 39 1 0.000000616 0.000004205 -0.000000215 40 1 -0.000000183 -0.000001841 -0.000003672 41 1 0.000000809 0.000005213 -0.000001463 42 1 -0.000000707 -0.000004285 0.000002521 43 1 -0.000000762 -0.000005458 -0.000000824 44 1 0.000000023 0.000001392 0.000007006 45 1 -0.000000636 -0.000003883 0.000000567 46 1 0.000000366 0.000002790 0.000000194 47 1 -0.000000397 -0.000002048 0.000002018 48 1 0.000000620 0.000004651 0.000001688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007006 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000035 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 20 100 Trust test= 0.00D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00107 0.00217 0.00289 0.00483 0.00536 Eigenvalues --- 0.00549 0.00988 0.01326 0.01477 0.01497 Eigenvalues --- 0.01520 0.01806 0.01908 0.02034 0.02043 Eigenvalues --- 0.02117 0.02123 0.02132 0.02159 0.02171 Eigenvalues --- 0.02177 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02286 0.02362 Eigenvalues --- 0.02393 0.02473 0.02884 0.03907 0.04096 Eigenvalues --- 0.04735 0.04925 0.05070 0.05484 0.05636 Eigenvalues --- 0.05677 0.05911 0.06292 0.06485 0.07065 Eigenvalues --- 0.07865 0.08272 0.08336 0.09302 0.12389 Eigenvalues --- 0.14643 0.15734 0.15780 0.15991 0.16001 Eigenvalues --- 0.16005 0.16006 0.16011 0.16017 0.16026 Eigenvalues --- 0.16066 0.16083 0.16152 0.16394 0.17414 Eigenvalues --- 0.17703 0.19404 0.19682 0.21234 0.22005 Eigenvalues --- 0.22562 0.23119 0.23418 0.23455 0.23825 Eigenvalues --- 0.24200 0.24337 0.24713 0.24952 0.24997 Eigenvalues --- 0.25124 0.25294 0.25795 0.26051 0.27245 Eigenvalues --- 0.27440 0.28979 0.29443 0.30350 0.31195 Eigenvalues --- 0.32328 0.33273 0.33817 0.34366 0.34420 Eigenvalues --- 0.34516 0.34559 0.34666 0.34823 0.35363 Eigenvalues --- 0.35384 0.35489 0.35532 0.35574 0.35658 Eigenvalues --- 0.35703 0.35825 0.36038 0.36089 0.36678 Eigenvalues --- 0.37077 0.41677 0.42271 0.42586 0.43283 Eigenvalues --- 0.43322 0.44203 0.45227 0.45362 0.45888 Eigenvalues --- 0.46770 0.47113 0.47287 0.47387 0.47801 Eigenvalues --- 0.47968 0.48389 0.49748 0.50561 0.51230 Eigenvalues --- 0.52205 0.53663 0.54830 0.55563 0.58989 Eigenvalues --- 0.62616 0.63185 1.22963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-7.00857129D-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= 1.07313485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000224 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92150 0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00111 D103 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.873435D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463332 2.590224 2 9 0 -3.559238 -1.032242 1.725579 3 9 0 -6.951384 -0.992167 -1.509291 4 8 0 -0.808942 0.390011 -1.203140 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026099 0.197811 7 7 0 -2.025975 2.787794 -0.225277 8 7 0 -3.928462 3.412570 0.843223 9 7 0 8.788623 0.601332 -1.730262 10 6 0 -1.522583 -0.148613 -0.111013 11 6 0 -0.843423 -1.504852 0.246835 12 6 0 -1.420195 0.829669 1.081705 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975008 15 6 0 0.514968 -1.314129 0.856839 16 6 0 -3.938974 -0.816878 0.439990 17 6 0 -3.441782 -0.172457 -1.786961 18 6 0 2.686995 -0.897977 1.032973 19 6 0 -5.272552 -1.026811 0.130728 20 6 0 -4.769495 -0.370992 -2.151259 21 6 0 -3.388889 2.375585 1.466478 22 6 0 2.413390 -1.098334 2.367221 23 6 0 -5.663613 -0.796056 -1.180325 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062770 3.616442 -0.179609 26 6 0 5.137468 -0.439738 1.264465 27 6 0 4.124789 -0.398465 -0.927108 28 6 0 6.368048 -0.137394 0.709298 29 6 0 5.351210 -0.096010 -1.494300 30 6 0 6.486146 0.037159 -0.679485 31 6 0 7.750335 0.347188 -1.256329 32 1 0 -1.484368 -1.973051 1.002715 33 1 0 -0.378956 1.148511 1.184845 34 1 0 -1.743004 0.371846 2.017647 35 1 0 -0.114835 -1.967038 -1.734303 36 1 0 -1.749478 -2.572390 -1.408163 37 1 0 -0.344341 -3.385411 -0.699413 38 1 0 -1.062429 1.327940 -1.271244 39 1 0 -2.720116 0.155202 -2.527647 40 1 0 -5.976212 -1.355165 0.885319 41 1 0 -5.111550 -0.201553 -3.165477 42 1 0 -3.769938 1.876584 2.347005 43 1 0 3.086806 -1.061548 3.211688 44 1 0 -3.185818 4.400341 -0.913681 45 1 0 5.065973 -0.571317 2.339735 46 1 0 3.243802 -0.501674 -1.551119 47 1 0 7.244012 -0.034490 1.340905 48 1 0 5.441025 0.039107 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422817 0.000000 3 F 8.743199 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898925 3.412692 6.055693 2.985287 0.000000 6 N 2.573683 5.379543 8.719002 3.124941 4.937533 7 N 5.808851 4.555152 6.340067 2.861249 1.360949 8 N 6.984107 4.546562 5.837301 4.801549 2.196913 9 N 9.350947 12.925984 15.822006 9.614352 11.422342 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908057 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128358 6.376086 2.812893 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204935 1.357689 3.592358 3.735446 3.309871 17 C 6.201119 3.618143 3.614738 2.754825 3.624875 18 C 2.543709 6.285950 9.968466 4.345191 5.724410 19 C 6.526278 2.340731 2.347198 4.869333 4.338715 20 C 7.363042 4.114832 2.357672 4.142950 4.586327 21 C 5.760774 3.421906 5.734834 4.210166 1.346093 22 C 1.710956 6.007359 10.135956 5.034488 5.795260 23 C 7.475528 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673169 11.129759 5.174540 6.764821 25 C 6.932886 5.048414 6.174840 4.066598 2.089484 26 C 4.689986 8.729054 12.415282 6.491329 7.787863 27 C 4.984894 8.153692 11.107340 5.003957 7.039094 28 C 6.064860 10.019211 13.529968 7.446124 8.878026 29 C 6.297766 9.520517 12.335199 6.186151 8.226551 30 C 6.765228 10.384493 13.502418 7.322365 9.083016 31 C 8.184376 11.777141 14.764769 8.559549 10.352423 32 H 2.793325 2.390134 6.095947 3.302433 4.045735 33 H 3.175951 3.893876 7.418738 2.542180 2.078466 34 H 3.153498 2.314190 6.436384 3.353546 2.058507 35 H 4.440150 4.970769 6.909371 2.513881 5.196015 36 H 4.847509 3.932890 5.437569 3.114877 5.126048 37 H 3.965921 4.664070 7.073650 3.837109 5.918696 38 H 5.100156 4.559108 6.333984 0.973964 2.529178 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946319 2.579163 2.610916 5.840204 5.013814 41 H 8.316085 5.198283 2.598656 4.765831 5.407343 42 H 5.630737 2.981917 5.763883 4.856020 2.131018 43 H 2.444739 6.810233 11.093137 6.064204 6.583998 44 H 7.886948 6.051289 6.604043 4.670768 3.130451 45 H 4.407690 8.659325 12.625726 6.927535 7.892042 46 H 4.925533 7.569650 10.207063 4.164243 6.497771 47 H 6.759201 10.856045 14.510342 8.455911 9.719123 48 H 7.127218 10.028923 12.480152 6.406676 8.643152 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619681 11.135578 13.275923 0.000000 10 C 3.257053 2.981434 4.402368 10.464480 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652325 2.430931 3.608276 10.591471 1.545994 13 C 4.679384 3.327900 4.134500 11.881993 1.529523 14 C 2.976087 5.405381 6.876974 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134707 4.248639 12.988958 2.566929 17 C 5.484113 3.634068 4.472934 12.254989 2.548076 18 C 1.377707 6.113934 7.898170 6.863909 4.426149 19 C 6.871680 5.021774 4.692795 14.276931 3.859007 20 C 6.819273 4.605891 4.897918 13.599456 3.841158 21 C 6.169119 2.211219 1.324735 12.714516 3.513283 22 C 2.318429 6.444455 7.930316 7.766712 4.747157 23 C 7.395595 5.195047 4.981769 14.530046 4.325591 24 C 2.451993 6.931050 8.879272 5.400051 5.563462 25 C 6.589832 1.328039 1.355423 12.326838 4.068479 26 C 3.742157 7.996950 9.859453 4.835612 6.806833 27 C 2.835486 6.962521 9.083661 4.836941 5.711501 28 C 4.878231 8.938108 10.892121 3.515160 7.933164 29 C 4.220057 8.021820 10.192471 3.515362 7.011796 30 C 5.078022 8.957036 11.053330 2.593033 8.031028 31 C 6.468525 10.128961 12.255570 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100756 2.718155 4.223939 9.635442 2.160940 34 H 4.053851 3.308714 3.924475 11.180994 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022578 5.496111 6.755476 11.010350 2.758400 37 H 3.185461 6.415696 7.838251 10.018373 3.494471 38 H 3.844707 2.038047 4.126838 9.888472 1.933413 39 H 5.241816 3.565569 4.840797 11.544952 2.714131 40 H 7.613263 5.831116 5.189060 15.121822 4.720515 41 H 7.551184 5.205933 5.525509 13.997116 4.713092 42 H 6.470545 3.238572 2.155399 13.265286 3.897933 43 H 3.361379 7.264343 8.651089 7.726497 5.755020 44 H 7.319443 2.102247 2.148005 12.589142 4.909543 45 H 4.100725 8.255825 9.950415 5.638981 7.042295 46 H 2.457602 6.352087 8.514432 5.656302 4.991691 47 H 5.844516 9.815848 11.702739 3.496020 8.886748 48 H 4.851997 8.294295 10.526043 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500958 17 C 3.558520 3.649700 1.396586 3.588755 4.893768 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849723 5.839964 20 C 4.738199 4.807437 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076752 5.076058 2.796134 5.168726 6.526355 24 C 4.931253 5.629301 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503670 6.179399 26 C 6.159635 6.681896 8.310134 6.608632 4.722100 27 C 5.223539 6.024159 7.124953 5.282936 4.129372 28 C 7.354531 7.856884 9.433623 7.668510 5.972020 29 C 6.587099 7.303740 8.403612 6.555107 5.513702 30 C 7.547082 8.138802 9.484077 7.653671 6.311991 31 C 8.918645 9.476171 10.789512 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895445 4.204901 3.047692 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741317 39 H 3.738382 3.895141 2.130899 3.585316 4.907082 40 H 5.174514 5.056616 3.427929 5.639414 6.491373 41 H 5.617772 5.720845 3.426245 5.351355 7.005324 42 H 4.940578 2.866759 3.709312 6.205279 5.546320 43 H 4.943032 5.331659 7.141330 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233167 7.034610 45 H 6.338192 6.753945 8.535220 6.950274 4.843799 46 H 4.576506 5.518796 6.321874 4.472743 3.728925 47 H 8.292500 8.711053 10.397974 8.663969 6.866719 48 H 7.056636 7.811199 8.691441 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398248 4.132817 6.915238 4.112020 4.747397 22 C 6.644243 7.238613 1.376670 8.005043 8.517014 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937635 7.779127 1.463986 9.284299 9.147338 25 C 4.561355 4.133157 7.410138 5.151625 4.764446 26 C 9.121611 9.109674 2.503675 10.488018 10.479495 27 C 8.189523 7.618623 2.481669 9.477544 8.978172 28 C 10.332905 10.122515 3.772718 11.688857 11.501401 29 C 9.516756 8.798193 3.758763 10.787559 10.145732 30 C 10.519778 9.991706 4.270894 11.834503 11.358792 31 C 11.868972 11.216732 5.694625 13.168424 12.572304 32 H 2.771008 3.854335 4.307780 4.000758 4.827650 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202041 4.712422 4.239624 5.204924 35 H 4.546917 3.780459 4.080558 5.564567 4.938327 36 H 3.360265 2.960922 5.333394 4.143555 3.810360 37 H 4.562563 4.593470 4.286897 5.526245 5.547663 38 H 3.975308 2.859803 4.931765 5.023496 4.171706 39 H 3.352227 1.084794 6.559272 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304545 4.625573 7.149605 3.949612 5.126899 43 H 7.556702 8.270394 2.221127 8.909118 9.537270 44 H 5.442338 4.662469 8.145647 5.907557 5.177379 45 H 9.206432 9.464174 2.733838 10.581695 10.814138 46 H 7.460304 6.697838 2.672942 8.696704 8.036801 47 H 11.246464 11.135025 4.648316 12.614024 12.515302 48 H 9.887338 8.919505 4.628505 11.099323 10.227208 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218808 8.234156 0.000000 26 C 8.981405 3.011714 11.080041 1.404342 9.261850 27 C 8.359424 3.777738 9.799745 1.403848 8.266755 28 C 10.103773 4.394478 12.196941 2.426249 10.189297 29 C 9.553237 4.954471 11.041511 2.426297 9.290091 30 C 10.372547 5.211439 12.188590 2.807018 10.209944 31 C 11.645188 6.610796 13.462793 4.230760 11.347713 32 H 4.770002 4.221318 4.859740 5.680580 5.927199 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422583 5.192514 6.020996 4.134867 35 H 6.310531 4.895821 5.697984 4.861719 6.502511 36 H 5.952620 5.809977 4.304384 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529010 38 H 3.742338 5.586283 5.068581 5.674459 3.229593 39 H 4.618484 7.203053 3.374069 7.385815 4.196532 40 H 4.577170 8.523346 2.162685 10.010632 5.859957 41 H 5.573527 9.382946 2.144536 9.808624 5.262128 42 H 1.081447 6.861785 4.813634 8.359142 3.148170 43 H 7.536197 1.080725 9.794391 2.938618 8.438114 44 H 3.131458 8.505931 5.763082 8.844123 1.080972 45 H 8.996194 2.704569 11.294483 2.164001 9.484772 46 H 7.834354 4.049565 8.919988 2.147520 7.655898 47 H 10.903340 5.051732 13.173586 3.409847 11.039522 48 H 9.984787 5.899788 11.222010 3.410148 9.529523 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802079 6.137278 8.069459 7.515551 8.390461 33 H 5.741063 5.209337 6.884894 6.446817 7.200032 34 H 6.968992 6.610291 8.231662 7.929725 8.666339 35 H 6.237943 4.591992 7.165651 5.782387 6.978710 36 H 7.689029 6.282067 8.735392 7.520615 8.669845 37 H 6.525645 5.380224 7.588824 6.625052 7.640022 38 H 6.927715 5.477786 7.828266 6.573596 7.680969 39 H 8.745038 7.051311 9.651847 8.141082 9.390681 40 H 11.157762 10.306813 12.405431 11.642962 12.637150 41 H 11.167967 9.505736 12.116071 10.595911 11.863545 42 H 9.267099 8.844341 10.465035 10.091684 10.850363 43 H 2.895435 4.318185 4.228779 5.310943 5.282414 44 H 9.871564 8.744923 10.700535 9.666185 10.613156 45 H 1.085648 3.404111 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873384 2.146850 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525657 3.316513 0.000000 34 H 10.042062 2.568175 1.776905 0.000000 35 H 8.212490 3.060543 4.277596 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517160 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867182 4.030567 2.555719 3.492005 3.459659 39 H 10.549097 4.303486 4.500032 4.654179 3.452649 40 H 13.996527 4.535662 6.139005 4.710073 6.449229 41 H 13.014378 5.802455 6.568517 6.208112 5.489295 42 H 12.167159 4.674466 3.657795 2.545815 6.692554 43 H 6.610312 5.158103 4.583007 5.177587 5.960976 44 H 11.668114 6.869326 4.780866 5.186826 7.116732 45 H 4.580516 6.830772 5.825704 6.881530 6.736957 46 H 4.595249 5.571590 4.830423 6.194139 3.668963 47 H 2.673512 8.947459 7.715795 9.021615 8.206356 48 H 2.673172 8.046935 7.012828 8.528806 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104052 4.639254 2.387842 0.000000 40 H 4.960542 6.192838 5.999590 4.952950 0.000000 41 H 4.473539 6.240569 4.724706 2.500611 4.299698 42 H 6.162541 6.978822 4.552289 5.275179 4.177125 43 H 6.856770 5.698229 6.559152 8.254743 9.361437 44 H 7.136285 8.290828 3.751836 4.565411 6.644438 45 H 8.031276 6.813739 7.362314 9.210994 11.165106 46 H 5.407508 4.681464 4.687158 6.078931 9.574619 47 H 9.740697 8.542522 8.813428 10.690441 13.293836 48 H 7.737331 6.977528 6.755380 8.162062 12.009006 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422133 7.509675 0.000000 44 H 5.473249 4.164447 9.284218 0.000000 45 H 11.576962 9.168729 2.217596 10.168291 0.000000 46 H 8.515170 8.369231 4.798170 8.110246 4.296964 47 H 13.152768 11.223704 4.673012 11.555615 2.455545 48 H 10.572268 10.600293 6.336225 9.806959 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935856 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4830824547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2467 690. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1357 387. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 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 -0.000000653 -0.000004480 -0.000002161 2 9 -0.000000422 -0.000003174 -0.000002531 3 9 0.000000412 0.000002265 -0.000003311 4 8 0.000000289 0.000001993 0.000000655 5 7 -0.000000366 -0.000001601 0.000003128 6 7 0.000000039 -0.000000268 -0.000001108 7 7 -0.000000049 0.000000208 0.000004504 8 7 -0.000000384 -0.000001687 0.000005125 9 7 0.000000588 0.000003398 0.000003421 10 6 0.000000035 0.000000073 -0.000000433 11 6 -0.000000010 -0.000000485 -0.000002609 12 6 -0.000000308 -0.000001961 0.000001278 13 6 0.000000128 0.000000652 -0.000001213 14 6 0.000000358 0.000001616 -0.000004161 15 6 -0.000000234 -0.000001541 -0.000001912 16 6 -0.000000112 -0.000000982 -0.000002212 17 6 0.000000482 0.000002905 -0.000000973 18 6 -0.000000123 -0.000001702 -0.000000687 19 6 0.000000036 -0.000000493 -0.000002918 20 6 0.000000527 0.000003471 -0.000001686 21 6 -0.000000467 -0.000002725 0.000003392 22 6 -0.000000543 -0.000004012 -0.000001146 23 6 0.000000342 0.000001747 -0.000002610 24 6 -0.000000054 -0.000000645 0.000000257 25 6 -0.000000167 0.000000153 0.000005710 26 6 -0.000000394 -0.000002011 0.000000697 27 6 0.000000248 0.000001753 0.000000670 28 6 -0.000000216 -0.000000991 0.000001553 29 6 0.000000427 0.000002807 0.000001452 30 6 0.000000315 0.000001467 0.000001860 31 6 -0.000000115 0.000002381 0.000003000 32 1 -0.000000173 -0.000001833 -0.000003600 33 1 -0.000000370 -0.000002114 0.000002097 34 1 -0.000000550 -0.000003598 0.000000388 35 1 0.000000524 0.000002959 -0.000003235 36 1 0.000000462 0.000002322 -0.000004701 37 1 0.000000318 0.000001163 -0.000005748 38 1 0.000000250 0.000002121 0.000002222 39 1 0.000000642 0.000004224 -0.000000241 40 1 -0.000000171 -0.000001834 -0.000003690 41 1 0.000000815 0.000005216 -0.000001465 42 1 -0.000000688 -0.000004258 0.000002446 43 1 -0.000000803 -0.000005455 -0.000000859 44 1 0.000000031 0.000001408 0.000006998 45 1 -0.000000588 -0.000003851 0.000000486 46 1 0.000000427 0.000002789 0.000000174 47 1 -0.000000369 -0.000002032 0.000002021 48 1 0.000000634 0.000004641 0.000001677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006998 RMS 0.000002227 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 0.000000029 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 20 101 Trust test= 0.00D+00 RLast= 7.38D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 Eigenvalues --- 0.00107 0.00217 0.00289 0.00483 0.00541 Eigenvalues --- 0.00549 0.00989 0.01326 0.01474 0.01493 Eigenvalues --- 0.01520 0.01806 0.01908 0.02034 0.02043 Eigenvalues --- 0.02116 0.02122 0.02133 0.02158 0.02171 Eigenvalues --- 0.02177 0.02195 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02286 0.02367 Eigenvalues --- 0.02393 0.02473 0.02890 0.03911 0.04100 Eigenvalues --- 0.04736 0.04926 0.05071 0.05484 0.05637 Eigenvalues --- 0.05678 0.05913 0.06298 0.06487 0.07066 Eigenvalues --- 0.07862 0.08283 0.08338 0.09304 0.12384 Eigenvalues --- 0.14630 0.15735 0.15773 0.15991 0.16001 Eigenvalues --- 0.16004 0.16006 0.16011 0.16015 0.16031 Eigenvalues --- 0.16068 0.16086 0.16150 0.16397 0.17420 Eigenvalues --- 0.17704 0.19412 0.19665 0.21174 0.22004 Eigenvalues --- 0.22559 0.23114 0.23418 0.23455 0.23831 Eigenvalues --- 0.24205 0.24342 0.24717 0.24952 0.24997 Eigenvalues --- 0.25130 0.25299 0.25790 0.26051 0.27267 Eigenvalues --- 0.27466 0.28936 0.29450 0.30353 0.31199 Eigenvalues --- 0.32334 0.33328 0.33814 0.34359 0.34434 Eigenvalues --- 0.34517 0.34561 0.34669 0.34822 0.35359 Eigenvalues --- 0.35384 0.35487 0.35525 0.35575 0.35660 Eigenvalues --- 0.35703 0.35814 0.36015 0.36091 0.36709 Eigenvalues --- 0.37068 0.41641 0.42243 0.42604 0.43269 Eigenvalues --- 0.43367 0.44166 0.45243 0.45410 0.45839 Eigenvalues --- 0.46772 0.47161 0.47319 0.47374 0.47813 Eigenvalues --- 0.47976 0.48393 0.49760 0.50627 0.51244 Eigenvalues --- 0.52201 0.53668 0.54829 0.55577 0.58987 Eigenvalues --- 0.62579 0.63178 1.22829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-4.73188094D-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= 1.07483284D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000230 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 -0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 -0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87597 -0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A25 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11251 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 -0.00000 0.00000 -0.00000 -0.00000 2.04509 A41 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 A44 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 2.00094 -0.00000 0.00000 -0.00000 -0.00000 2.00094 A46 2.08128 0.00000 0.00000 0.00000 0.00000 2.08128 A47 2.20096 -0.00000 0.00000 -0.00000 -0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 0.00000 0.00000 2.11310 A50 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A51 2.06670 -0.00000 0.00000 -0.00000 -0.00000 2.06670 A52 2.12242 0.00000 0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A54 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 -0.00000 0.00000 -0.00000 -0.00000 2.13616 A56 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A57 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A58 2.10452 -0.00000 0.00000 -0.00000 -0.00000 2.10452 A59 2.25044 -0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 A62 2.13043 0.00000 0.00000 0.00000 0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A65 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 0.00000 0.00000 0.00000 0.00000 2.01609 A67 2.11531 -0.00000 0.00000 -0.00000 -0.00000 2.11531 A68 2.15176 0.00000 0.00000 -0.00000 -0.00000 2.15176 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09723 A71 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A74 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A77 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A78 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A79 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A80 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A81 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A84 3.14171 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14211 -0.00000 0.00000 -0.00000 -0.00000 3.14211 D1 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D2 -3.12823 -0.00000 0.00000 0.00000 0.00000 -3.12823 D3 -0.00655 0.00000 0.00000 -0.00000 -0.00000 -0.00655 D4 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D5 -2.87460 -0.00000 0.00000 -0.00000 -0.00000 -2.87460 D6 -0.79951 -0.00000 0.00000 -0.00000 -0.00000 -0.79951 D7 1.32431 -0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.00384 0.00000 0.00000 0.00000 0.00000 3.00384 D9 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D10 -1.03696 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0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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=-3.333555D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559238 -1.032241 1.725579 3 9 0 -6.951383 -0.992167 -1.509291 4 8 0 -0.808942 0.390012 -1.203140 5 7 0 -2.248182 1.997367 0.860096 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025976 2.787795 -0.225276 8 7 0 -3.928464 3.412568 0.843226 9 7 0 8.788624 0.601329 -1.730261 10 6 0 -1.522583 -0.148613 -0.111013 11 6 0 -0.843423 -1.504851 0.246834 12 6 0 -1.420195 0.829669 1.081705 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975009 15 6 0 0.514969 -1.314129 0.856839 16 6 0 -3.938974 -0.816877 0.439990 17 6 0 -3.441781 -0.172457 -1.786961 18 6 0 2.686996 -0.897976 1.032972 19 6 0 -5.272552 -1.026811 0.130728 20 6 0 -4.769495 -0.370992 -2.151259 21 6 0 -3.388890 2.375583 1.466480 22 6 0 2.413390 -1.098332 2.367220 23 6 0 -5.663613 -0.796056 -1.180326 24 6 0 3.994998 -0.576526 0.459339 25 6 0 -3.062773 3.616442 -0.179606 26 6 0 5.137467 -0.439734 1.264465 27 6 0 4.124790 -0.398469 -0.927109 28 6 0 6.368048 -0.137391 0.709299 29 6 0 5.351212 -0.096015 -1.494300 30 6 0 6.486147 0.037158 -0.679485 31 6 0 7.750336 0.347186 -1.256328 32 1 0 -1.484368 -1.973051 1.002715 33 1 0 -0.378956 1.148511 1.184845 34 1 0 -1.743003 0.371846 2.017647 35 1 0 -0.114835 -1.967037 -1.734304 36 1 0 -1.749478 -2.572389 -1.408164 37 1 0 -0.344341 -3.385410 -0.699414 38 1 0 -1.062430 1.327941 -1.271244 39 1 0 -2.720115 0.155202 -2.527648 40 1 0 -5.976212 -1.355164 0.885318 41 1 0 -5.111549 -0.201553 -3.165477 42 1 0 -3.769938 1.876581 2.347006 43 1 0 3.086806 -1.061547 3.211687 44 1 0 -3.185820 4.400342 -0.913677 45 1 0 5.065971 -0.571311 2.339736 46 1 0 3.243804 -0.501681 -1.551120 47 1 0 7.244011 -0.034484 1.340906 48 1 0 5.441028 0.039099 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422817 0.000000 3 F 8.743199 4.687498 0.000000 4 O 4.502878 4.261963 6.303470 0.000000 5 N 4.898924 3.412690 6.055693 2.985288 0.000000 6 N 2.573683 5.379543 8.719002 3.124941 4.937534 7 N 5.808850 4.555151 6.340066 2.861250 1.360949 8 N 6.984106 4.546559 5.837300 4.801550 2.196913 9 N 9.350947 12.925984 15.822006 9.614353 11.422344 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128358 6.376086 2.812893 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285950 9.968466 4.345191 5.724410 19 C 6.526277 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760772 3.421903 5.734833 4.210166 1.346093 22 C 1.710956 6.007359 10.135956 5.034488 5.795259 23 C 7.475527 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673169 11.129759 5.174541 6.764822 25 C 6.932885 5.048412 6.174839 4.066599 2.089484 26 C 4.689985 8.729054 12.415282 6.491328 7.787862 27 C 4.984894 8.153693 11.107341 5.003959 7.039098 28 C 6.064859 10.019211 13.529968 7.446124 8.878026 29 C 6.297766 9.520518 12.335200 6.186153 8.226555 30 C 6.765228 10.384494 13.502419 7.322366 9.083018 31 C 8.184376 11.777141 14.764769 8.559550 10.352425 32 H 2.793325 2.390135 6.095947 3.302432 4.045735 33 H 3.175951 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440151 4.970769 6.909370 2.513881 5.196015 36 H 4.847509 3.932891 5.437568 3.114877 5.126048 37 H 3.965922 4.664071 7.073650 3.837109 5.918696 38 H 5.100156 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946319 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630735 2.981914 5.763882 4.856020 2.131018 43 H 2.444739 6.810233 11.093137 6.064204 6.583997 44 H 7.886947 6.051287 6.604042 4.670770 3.130451 45 H 4.407689 8.659323 12.625725 6.927533 7.892038 46 H 4.925533 7.569652 10.207065 4.164247 6.497777 47 H 6.759201 10.856044 14.510341 8.455910 9.719121 48 H 7.127218 10.028925 12.480154 6.406680 8.643157 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135582 13.275926 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652326 2.430931 3.608276 10.591471 1.545994 13 C 4.679384 3.327900 4.134499 11.881993 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484113 3.634069 4.472935 12.254989 2.548076 18 C 1.377707 6.113935 7.898171 6.863908 4.426149 19 C 6.871680 5.021773 4.692793 14.276931 3.859007 20 C 6.819273 4.605892 4.897918 13.599457 3.841158 21 C 6.169119 2.211219 1.324735 12.714518 3.513282 22 C 2.318429 6.444455 7.930315 7.766711 4.747157 23 C 7.395596 5.195046 4.981768 14.530046 4.325591 24 C 2.451993 6.931052 8.879273 5.400050 5.563462 25 C 6.589833 1.328039 1.355423 12.326842 4.068480 26 C 3.742156 7.996949 9.859452 4.835612 6.806832 27 C 2.835486 6.962526 9.083666 4.836940 5.711503 28 C 4.878231 8.938108 10.892121 3.515160 7.933164 29 C 4.220057 8.021826 10.192476 3.515361 7.011798 30 C 5.078022 8.957039 11.053333 2.593033 8.031029 31 C 6.468524 10.128964 12.255573 1.169291 9.356526 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100756 2.718155 4.223940 9.635443 2.160940 34 H 4.053851 3.308713 3.924474 11.180994 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022578 5.496111 6.755475 11.010350 2.758400 37 H 3.185461 6.415696 7.838251 10.018372 3.494471 38 H 3.844708 2.038049 4.126839 9.888474 1.933413 39 H 5.241816 3.565570 4.840798 11.544952 2.714131 40 H 7.613263 5.831114 5.189057 15.121822 4.720515 41 H 7.551184 5.205934 5.525510 13.997117 4.713092 42 H 6.470545 3.238572 2.155399 13.265287 3.897932 43 H 3.361379 7.264343 8.651088 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589147 4.909543 45 H 4.100725 8.255821 9.950412 5.638980 7.042293 46 H 2.457602 6.352094 8.514439 5.656302 4.991694 47 H 5.844515 9.815847 11.702737 3.496020 8.886747 48 H 4.851997 8.294302 10.526051 3.496103 7.386426 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849723 5.839964 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406628 5.984234 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168725 6.526354 24 C 4.931253 5.629302 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681895 8.310133 6.608633 4.722099 27 C 5.223539 6.024161 7.124954 5.282936 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972019 29 C 6.587099 7.303742 8.403613 6.555106 5.513702 30 C 7.547082 8.138802 9.484078 7.653671 6.311991 31 C 8.918645 9.476171 10.789512 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047691 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741317 39 H 3.738382 3.895142 2.130899 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639415 6.491373 41 H 5.617772 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866759 3.709311 6.205278 5.546319 43 H 4.943032 5.331658 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233168 7.034610 45 H 6.338191 6.753942 8.535218 6.950275 4.843799 46 H 4.576507 5.518800 6.321876 4.472741 3.728925 47 H 8.292500 8.711051 10.397973 8.663970 6.866719 48 H 7.056636 7.811203 8.691443 6.854516 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132818 6.915238 4.112019 4.747397 22 C 6.644243 7.238612 1.376670 8.005043 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147338 25 C 4.561354 4.133158 7.410139 5.151624 4.764446 26 C 9.121610 9.109673 2.503675 10.488018 10.479494 27 C 8.189524 7.618624 2.481668 9.477545 8.978174 28 C 10.332905 10.122514 3.772718 11.688856 11.501400 29 C 9.516757 8.798195 3.758763 10.787560 10.145734 30 C 10.519778 9.991707 4.270894 11.834503 11.358793 31 C 11.868972 11.216733 5.694624 13.168424 12.572304 32 H 2.771008 3.854335 4.307780 4.000759 4.827650 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953701 4.202042 4.712422 4.239625 5.204924 35 H 4.546917 3.780458 4.080558 5.564567 4.938326 36 H 3.360265 2.960921 5.333394 4.143555 3.810360 37 H 4.562563 4.593469 4.286897 5.526245 5.547662 38 H 3.975307 2.859803 4.931766 5.023495 4.171706 39 H 3.352227 1.084794 6.559272 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884215 3.401755 1.083674 42 H 3.304542 4.625573 7.149605 3.949610 5.126898 43 H 7.556702 8.270394 2.221127 8.909117 9.537270 44 H 5.442337 4.662470 8.145648 5.907556 5.177380 45 H 9.206431 9.464173 2.733837 10.581694 10.814136 46 H 7.460306 6.697840 2.672942 8.696705 8.036803 47 H 11.246463 11.135024 4.648315 12.614023 12.515302 48 H 9.887340 8.919507 4.628504 11.099325 10.227210 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715849 8.826915 0.000000 24 C 8.015678 2.532543 9.799258 0.000000 25 C 2.087027 7.661839 5.218807 8.234158 0.000000 26 C 8.981403 3.011713 11.080040 1.404342 9.261849 27 C 8.359427 3.777738 9.799746 1.403848 8.266760 28 C 10.103772 4.394477 12.196941 2.426249 10.189298 29 C 9.553241 4.954471 11.041513 2.426297 9.290097 30 C 10.372548 5.211439 12.188591 2.807018 10.209947 31 C 11.645190 6.610796 13.462793 4.230759 11.347717 32 H 4.770001 4.221318 4.859740 5.680580 5.927198 33 H 3.262626 3.774058 6.107616 4.757477 3.892978 34 H 2.650980 4.422582 5.192514 6.020995 4.134866 35 H 6.310531 4.895822 5.697984 4.861719 6.502512 36 H 5.952619 5.809977 4.304384 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297395 7.529011 38 H 3.742339 5.586283 5.068581 5.674460 3.229594 39 H 4.618485 7.203052 3.374069 7.385815 4.196534 40 H 4.577167 8.523346 2.162685 10.010633 5.859954 41 H 5.573528 9.382946 2.144536 9.808624 5.262129 42 H 1.081447 6.861783 4.813633 8.359142 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505931 5.763081 8.844125 1.080972 45 H 8.996190 2.704569 11.294481 2.164001 9.484768 46 H 7.834360 4.049564 8.919990 2.147520 7.655906 47 H 10.903338 5.051731 13.173585 3.409847 11.039520 48 H 9.984792 5.899787 11.222012 3.410148 9.529531 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802079 6.137278 8.069459 7.515550 8.390461 33 H 5.741062 5.209340 6.884893 6.446820 7.200032 34 H 6.968990 6.610292 8.231661 7.929726 8.666339 35 H 6.237944 4.591992 7.165652 5.782386 6.978710 36 H 7.689029 6.282067 8.735392 7.520614 8.669845 37 H 6.525645 5.380223 7.588825 6.625050 7.640021 38 H 6.927715 5.477789 7.828266 6.573600 7.680971 39 H 8.745037 7.051312 9.651846 8.141084 9.390682 40 H 11.157761 10.306814 12.405431 11.642963 12.637150 41 H 11.167966 9.505737 12.116070 10.595912 11.863545 42 H 9.267097 8.844344 10.465034 10.091687 10.850364 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871563 8.744929 10.700536 9.666192 10.613160 45 H 1.085648 3.404111 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873383 2.146849 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525657 3.316513 0.000000 34 H 10.042062 2.568175 1.776905 0.000000 35 H 8.212490 3.060543 4.277596 4.711522 0.000000 36 H 9.939488 2.498364 4.737839 4.517160 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555720 3.492005 3.459659 39 H 10.549098 4.303486 4.500032 4.654179 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449229 41 H 13.014379 5.802454 6.568517 6.208113 5.489294 42 H 12.167160 4.674464 3.657795 2.545815 6.692553 43 H 6.610311 5.158103 4.583007 5.177586 5.960976 44 H 11.668119 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825701 6.881527 6.736958 46 H 4.595248 5.571589 4.830427 6.194142 3.668961 47 H 2.673512 8.947458 7.715793 9.021613 8.206357 48 H 2.673172 8.046935 7.012832 8.528809 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104051 4.639253 2.387842 0.000000 40 H 4.960542 6.192838 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724705 2.500611 4.299698 42 H 6.162539 6.978821 4.552290 5.275180 4.177122 43 H 6.856770 5.698230 6.559153 8.254742 9.361436 44 H 7.136285 8.290829 3.751838 4.565413 6.644436 45 H 8.031277 6.813741 7.362312 9.210992 11.165105 46 H 5.407507 4.681461 4.687164 6.078934 9.574621 47 H 9.740697 8.542523 8.813427 10.690440 13.293835 48 H 7.737330 6.977525 6.755385 8.162064 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422132 7.509674 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576960 9.168725 2.217595 10.168288 0.000000 46 H 8.515172 8.369235 4.798170 8.110255 4.296964 47 H 13.152767 11.223702 4.673012 11.555614 2.455545 48 H 10.572270 10.600298 6.336224 9.806969 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831475722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1628 1464. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2221. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1628 1464. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000613 -0.000004493 -0.000002132 2 9 -0.000000407 -0.000003186 -0.000002510 3 9 0.000000425 0.000002265 -0.000003305 4 8 0.000000280 0.000002032 0.000000678 5 7 -0.000000347 -0.000001653 0.000003108 6 7 -0.000000012 -0.000000336 -0.000001152 7 7 -0.000000064 0.000000273 0.000004505 8 7 -0.000000351 -0.000001706 0.000005107 9 7 0.000000408 0.000003350 0.000003515 10 6 0.000000028 0.000000088 -0.000000448 11 6 0.000000003 -0.000000505 -0.000002616 12 6 -0.000000338 -0.000001966 0.000001266 13 6 0.000000119 0.000000669 -0.000001218 14 6 0.000000347 0.000001612 -0.000004171 15 6 -0.000000179 -0.000001478 -0.000001947 16 6 -0.000000094 -0.000000977 -0.000002220 17 6 0.000000457 0.000002906 -0.000000989 18 6 -0.000000224 -0.000001679 -0.000000664 19 6 0.000000015 -0.000000496 -0.000002933 20 6 0.000000555 0.000003472 -0.000001671 21 6 -0.000000488 -0.000002732 0.000003459 22 6 -0.000000559 -0.000004030 -0.000001085 23 6 0.000000321 0.000001750 -0.000002633 24 6 -0.000000102 -0.000000655 0.000000253 25 6 -0.000000142 0.000000177 0.000005630 26 6 -0.000000384 -0.000002006 0.000000755 27 6 0.000000207 0.000001738 0.000000620 28 6 -0.000000216 -0.000000998 0.000001750 29 6 0.000000268 0.000002772 0.000001343 30 6 0.000000145 0.000001425 0.000001951 31 6 0.000000467 0.000002531 0.000002710 32 1 -0.000000182 -0.000001841 -0.000003592 33 1 -0.000000372 -0.000002103 0.000002089 34 1 -0.000000543 -0.000003615 0.000000401 35 1 0.000000525 0.000002961 -0.000003232 36 1 0.000000471 0.000002322 -0.000004700 37 1 0.000000321 0.000001159 -0.000005746 38 1 0.000000265 0.000002111 0.000002229 39 1 0.000000633 0.000004216 -0.000000228 40 1 -0.000000179 -0.000001837 -0.000003683 41 1 0.000000814 0.000005214 -0.000001463 42 1 -0.000000697 -0.000004265 0.000002481 43 1 -0.000000794 -0.000005461 -0.000000839 44 1 0.000000028 0.000001407 0.000006993 45 1 -0.000000575 -0.000003859 0.000000509 46 1 0.000000421 0.000002799 0.000000165 47 1 -0.000000322 -0.000002029 0.000002012 48 1 0.000000665 0.000004659 0.000001648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006993 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000019 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 20 102 Trust test= 0.00D+00 RLast= 7.12D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00108 0.00216 0.00289 0.00480 0.00546 Eigenvalues --- 0.00549 0.00993 0.01326 0.01470 0.01490 Eigenvalues --- 0.01518 0.01806 0.01908 0.02034 0.02043 Eigenvalues --- 0.02115 0.02120 0.02130 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02286 0.02362 Eigenvalues --- 0.02395 0.02473 0.02885 0.03914 0.04096 Eigenvalues --- 0.04739 0.04929 0.05062 0.05485 0.05637 Eigenvalues --- 0.05678 0.05913 0.06315 0.06487 0.07064 Eigenvalues --- 0.07862 0.08289 0.08340 0.09307 0.12301 Eigenvalues --- 0.14618 0.15718 0.15773 0.15991 0.16001 Eigenvalues --- 0.16004 0.16006 0.16010 0.16014 0.16031 Eigenvalues --- 0.16068 0.16085 0.16148 0.16401 0.17368 Eigenvalues --- 0.17704 0.19344 0.19653 0.21128 0.22006 Eigenvalues --- 0.22566 0.23092 0.23418 0.23465 0.23830 Eigenvalues --- 0.24221 0.24312 0.24716 0.24954 0.24996 Eigenvalues --- 0.25122 0.25280 0.25802 0.26052 0.27276 Eigenvalues --- 0.27538 0.28972 0.29498 0.30392 0.31154 Eigenvalues --- 0.32313 0.33349 0.33833 0.34361 0.34451 Eigenvalues --- 0.34524 0.34566 0.34690 0.34836 0.35361 Eigenvalues --- 0.35385 0.35491 0.35528 0.35577 0.35660 Eigenvalues --- 0.35701 0.35824 0.36016 0.36120 0.36705 Eigenvalues --- 0.37046 0.41653 0.42240 0.42605 0.43240 Eigenvalues --- 0.43378 0.44119 0.45279 0.45389 0.45866 Eigenvalues --- 0.46769 0.47110 0.47307 0.47403 0.47820 Eigenvalues --- 0.47974 0.48368 0.49787 0.50613 0.51333 Eigenvalues --- 0.52189 0.53691 0.54797 0.55604 0.59144 Eigenvalues --- 0.62733 0.63236 1.22875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.31021527D-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= 1.07997693D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000246 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 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 0.000016 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.839255D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463332 2.590223 2 9 0 -3.559237 -1.032242 1.725579 3 9 0 -6.951384 -0.992167 -1.509289 4 8 0 -0.808942 0.390011 -1.203141 5 7 0 -2.248181 1.997367 0.860094 6 7 0 1.598801 -1.026099 0.197811 7 7 0 -2.025975 2.787794 -0.225278 8 7 0 -3.928462 3.412569 0.843223 9 7 0 8.788623 0.601332 -1.730260 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504852 0.246834 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975009 15 6 0 0.514968 -1.314129 0.856839 16 6 0 -3.938973 -0.816878 0.439991 17 6 0 -3.441783 -0.172457 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272552 -1.026811 0.130729 20 6 0 -4.769496 -0.370993 -2.151258 21 6 0 -3.388889 2.375585 1.466478 22 6 0 2.413390 -1.098334 2.367221 23 6 0 -5.663613 -0.796056 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062771 3.616442 -0.179609 26 6 0 5.137468 -0.439738 1.264465 27 6 0 4.124789 -0.398465 -0.927108 28 6 0 6.368048 -0.137394 0.709299 29 6 0 5.351211 -0.096010 -1.494299 30 6 0 6.486147 0.037159 -0.679484 31 6 0 7.750336 0.347188 -1.256327 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378955 1.148511 1.184843 34 1 0 -1.743002 0.371846 2.017646 35 1 0 -0.114834 -1.967038 -1.734304 36 1 0 -1.749477 -2.572389 -1.408164 37 1 0 -0.344341 -3.385411 -0.699414 38 1 0 -1.062430 1.327940 -1.271245 39 1 0 -2.720117 0.155201 -2.527648 40 1 0 -5.976212 -1.355165 0.885320 41 1 0 -5.111551 -0.201554 -3.165476 42 1 0 -3.769937 1.876584 2.347005 43 1 0 3.086805 -1.061548 3.211688 44 1 0 -3.185818 4.400341 -0.913681 45 1 0 5.065972 -0.571318 2.339736 46 1 0 3.243803 -0.501674 -1.551119 47 1 0 7.244012 -0.034490 1.340906 48 1 0 5.441026 0.039107 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898925 3.412692 6.055693 2.985287 0.000000 6 N 2.573683 5.379542 8.719003 3.124942 4.937533 7 N 5.808851 4.555152 6.340067 2.861250 1.360949 8 N 6.984107 4.546562 5.837301 4.801549 2.196913 9 N 9.350947 12.925984 15.822007 9.614353 11.422341 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908057 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128358 6.376087 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309870 17 C 6.201119 3.618143 3.614738 2.754825 3.624875 18 C 2.543709 6.285949 9.968466 4.345192 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357672 4.142950 4.586327 21 C 5.760773 3.421905 5.734834 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034489 5.795260 23 C 7.475527 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174541 6.764821 25 C 6.932886 5.048414 6.174840 4.066598 2.089484 26 C 4.689985 8.729053 12.415282 6.491329 7.787862 27 C 4.984894 8.153691 11.107342 5.003958 7.039094 28 C 6.064859 10.019210 13.529969 7.446125 8.878026 29 C 6.297766 9.520517 12.335201 6.186152 8.226551 30 C 6.765228 10.384492 13.502419 7.322366 9.083016 31 C 8.184376 11.777140 14.764770 8.559550 10.352423 32 H 2.793325 2.390134 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436384 3.353546 2.058507 35 H 4.440150 4.970769 6.909372 2.513881 5.196015 36 H 4.847509 3.932891 5.437570 3.114876 5.126049 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100157 4.559108 6.333983 0.973964 2.529178 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946318 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630736 2.981917 5.763883 4.856020 2.131018 43 H 2.444739 6.810232 11.093137 6.064205 6.583998 44 H 7.886948 6.051289 6.604043 4.670769 3.130451 45 H 4.407689 8.659323 12.625726 6.927535 7.892041 46 H 4.925533 7.569650 10.207065 4.164244 6.497771 47 H 6.759201 10.856043 14.510342 8.455912 9.719122 48 H 7.127218 10.028923 12.480154 6.406677 8.643152 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619680 11.135579 13.275923 0.000000 10 C 3.257053 2.981434 4.402368 10.464480 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591470 1.545994 13 C 4.679384 3.327900 4.134500 11.881994 1.529523 14 C 2.976087 5.405381 6.876974 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134707 4.248639 12.988958 2.566929 17 C 5.484114 3.634068 4.472934 12.254991 2.548076 18 C 1.377707 6.113934 7.898170 6.863909 4.426149 19 C 6.871680 5.021774 4.692795 14.276931 3.859007 20 C 6.819274 4.605891 4.897918 13.599458 3.841158 21 C 6.169118 2.211219 1.324735 12.714516 3.513283 22 C 2.318429 6.444455 7.930315 7.766712 4.747157 23 C 7.395596 5.195046 4.981769 14.530047 4.325591 24 C 2.451993 6.931051 8.879272 5.400050 5.563462 25 C 6.589832 1.328039 1.355423 12.326838 4.068480 26 C 3.742156 7.996950 9.859452 4.835612 6.806833 27 C 2.835486 6.962522 9.083662 4.836941 5.711501 28 C 4.878231 8.938109 10.892121 3.515160 7.933164 29 C 4.220057 8.021821 10.192471 3.515362 7.011796 30 C 5.078022 8.957037 11.053330 2.593033 8.031028 31 C 6.468525 10.128962 12.255570 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635441 2.160940 34 H 4.053850 3.308714 3.924474 11.180993 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022579 5.496111 6.755476 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844707 2.038048 4.126838 9.888473 1.933413 39 H 5.241817 3.565569 4.840797 11.544954 2.714131 40 H 7.613263 5.831115 5.189060 15.121822 4.720515 41 H 7.551185 5.205933 5.525509 13.997119 4.713092 42 H 6.470545 3.238572 2.155399 13.265285 3.897933 43 H 3.361379 7.264344 8.651088 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589143 4.909543 45 H 4.100725 8.255825 9.950415 5.638981 7.042294 46 H 2.457602 6.352087 8.514432 5.656302 4.991692 47 H 5.844515 9.815848 11.702738 3.496020 8.886748 48 H 4.851997 8.294295 10.526044 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500957 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807437 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076752 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681896 8.310134 6.608632 4.722099 27 C 5.223539 6.024158 7.124954 5.282936 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972019 29 C 6.587099 7.303739 8.403612 6.555107 5.513702 30 C 7.547082 8.138801 9.484078 7.653672 6.311991 31 C 8.918645 9.476170 10.789512 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895445 4.204901 3.047691 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895141 2.130899 3.585316 4.907082 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617772 5.720846 3.426245 5.351355 7.005324 42 H 4.940578 2.866759 3.709312 6.205279 5.546319 43 H 4.943032 5.331658 7.141330 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753944 8.535220 6.950274 4.843799 46 H 4.576506 5.518795 6.321875 4.472743 3.728925 47 H 8.292500 8.711052 10.397974 8.663969 6.866719 48 H 7.056636 7.811199 8.691441 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398248 4.132817 6.915237 4.112020 4.747397 22 C 6.644242 7.238613 1.376670 8.005043 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779128 1.463986 9.284299 9.147339 25 C 4.561355 4.133157 7.410138 5.151625 4.764446 26 C 9.121610 9.109675 2.503675 10.488018 10.479495 27 C 8.189523 7.618624 2.481668 9.477545 8.978174 28 C 10.332905 10.122515 3.772718 11.688856 11.501402 29 C 9.516756 8.798195 3.758763 10.787559 10.145734 30 C 10.519778 9.991708 4.270894 11.834503 11.358794 31 C 11.868972 11.216734 5.694624 13.168424 12.572306 32 H 2.771008 3.854335 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202041 4.712421 4.239624 5.204924 35 H 4.546918 3.780460 4.080558 5.564568 4.938328 36 H 3.360266 2.960922 5.333394 4.143556 3.810361 37 H 4.562563 4.593470 4.286897 5.526245 5.547663 38 H 3.975308 2.859803 4.931766 5.023496 4.171706 39 H 3.352227 1.084794 6.559273 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304544 4.625573 7.149604 3.949611 5.126898 43 H 7.556701 8.270394 2.221127 8.909116 9.537270 44 H 5.442338 4.662470 8.145648 5.907557 5.177379 45 H 9.206431 9.464174 2.733837 10.581694 10.814138 46 H 7.460304 6.697839 2.672942 8.696704 8.036803 47 H 11.246463 11.135025 4.648315 12.614024 12.515303 48 H 9.887338 8.919507 4.628504 11.099324 10.227210 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015676 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218808 8.234157 0.000000 26 C 8.981404 3.011713 11.080041 1.404342 9.261850 27 C 8.359423 3.777738 9.799746 1.403848 8.266756 28 C 10.103772 4.394477 12.196942 2.426249 10.189298 29 C 9.553236 4.954471 11.041513 2.426297 9.290091 30 C 10.372546 5.211439 12.188591 2.807018 10.209944 31 C 11.645187 6.610796 13.462794 4.230760 11.347714 32 H 4.770002 4.221318 4.859739 5.680580 5.927199 33 H 3.262626 3.774059 6.107616 4.757475 3.892978 34 H 2.650980 4.422582 5.192514 6.020994 4.134867 35 H 6.310531 4.895821 5.697985 4.861719 6.502511 36 H 5.952620 5.809977 4.304385 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529010 38 H 3.742338 5.586283 5.068581 5.674460 3.229593 39 H 4.618484 7.203053 3.374069 7.385816 4.196532 40 H 4.577169 8.523345 2.162685 10.010632 5.859956 41 H 5.573527 9.382947 2.144536 9.808625 5.262128 42 H 1.081447 6.861783 4.813633 8.359141 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505932 5.763082 8.844123 1.080972 45 H 8.996193 2.704569 11.294482 2.164001 9.484772 46 H 7.834354 4.049564 8.919989 2.147520 7.655899 47 H 10.903339 5.051732 13.173586 3.409847 11.039522 48 H 9.984787 5.899787 11.222012 3.410148 9.529523 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741062 5.209336 6.884893 6.446816 7.200031 34 H 6.968990 6.610290 8.231661 7.929723 8.666338 35 H 6.237943 4.591993 7.165651 5.782387 6.978710 36 H 7.689029 6.282068 8.735392 7.520615 8.669845 37 H 6.525645 5.380225 7.588824 6.625052 7.640022 38 H 6.927716 5.477787 7.828267 6.573597 7.680970 39 H 8.745039 7.051313 9.651848 8.141084 9.390683 40 H 11.157761 10.306813 12.405430 11.642962 12.637150 41 H 11.167968 9.505738 12.116072 10.595913 11.863547 42 H 9.267097 8.844340 10.465033 10.091684 10.850362 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871564 8.744924 10.700536 9.666187 10.613158 45 H 1.085648 3.404111 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873384 2.146849 3.400424 47 H 2.146531 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525656 3.316513 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867183 4.030567 2.555719 3.492005 3.459659 39 H 10.549099 4.303486 4.500032 4.654179 3.452650 40 H 13.996527 4.535662 6.139005 4.710073 6.449230 41 H 13.014381 5.802454 6.568517 6.208112 5.489296 42 H 12.167158 4.674466 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583007 5.177586 5.960976 44 H 11.668116 6.869326 4.780866 5.186826 7.116732 45 H 4.580516 6.830771 5.825703 6.881528 6.736957 46 H 4.595249 5.571590 4.830422 6.194138 3.668963 47 H 2.673512 8.947458 7.715794 9.021614 8.206356 48 H 2.673172 8.046935 7.012827 8.528805 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104052 4.639254 2.387842 0.000000 40 H 4.960543 6.192838 5.999590 4.952950 0.000000 41 H 4.473539 6.240569 4.724706 2.500611 4.299698 42 H 6.162541 6.978822 4.552289 5.275179 4.177125 43 H 6.856770 5.698229 6.559153 8.254744 9.361435 44 H 7.136285 8.290828 3.751837 4.565411 6.644438 45 H 8.031276 6.813739 7.362314 9.210995 11.165105 46 H 5.407508 4.681465 4.687159 6.078933 9.574620 47 H 9.740697 8.542522 8.813429 10.690442 13.293835 48 H 7.737331 6.977528 6.755381 8.162064 12.009007 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422133 7.509674 0.000000 44 H 5.473250 4.164447 9.284218 0.000000 45 H 11.576962 9.168727 2.217595 10.168292 0.000000 46 H 8.515172 8.369230 4.798170 8.110247 4.296964 47 H 13.152769 11.223703 4.673012 11.555616 2.455545 48 H 10.572271 10.600293 6.336224 9.806961 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831182989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2519 2090. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1461 487. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000624 -0.000004493 -0.000002037 2 9 -0.000000402 -0.000003191 -0.000002448 3 9 0.000000411 0.000002262 -0.000003305 4 8 0.000000284 0.000001991 0.000000671 5 7 -0.000000244 -0.000001611 0.000003023 6 7 0.000000032 -0.000000274 -0.000001136 7 7 -0.000000113 0.000000282 0.000004490 8 7 -0.000000392 -0.000001629 0.000005062 9 7 0.000000221 0.000003308 0.000003588 10 6 0.000000009 0.000000094 -0.000000466 11 6 -0.000000070 -0.000000500 -0.000002661 12 6 -0.000000321 -0.000001975 0.000001264 13 6 0.000000147 0.000000674 -0.000001287 14 6 0.000000347 0.000001624 -0.000004181 15 6 -0.000000037 -0.000001482 -0.000002003 16 6 -0.000000066 -0.000000960 -0.000002262 17 6 0.000000456 0.000002895 -0.000000961 18 6 -0.000000441 -0.000001754 -0.000000746 19 6 -0.000000032 -0.000000509 -0.000002923 20 6 0.000000588 0.000003477 -0.000001655 21 6 -0.000000554 -0.000002699 0.000003447 22 6 -0.000000561 -0.000004024 -0.000001040 23 6 0.000000343 0.000001765 -0.000002663 24 6 -0.000000159 -0.000000664 0.000000237 25 6 -0.000000098 0.000000075 0.000005737 26 6 -0.000000221 -0.000001985 0.000000821 27 6 0.000000242 0.000001764 0.000000487 28 6 -0.000000150 -0.000000973 0.000001593 29 6 0.000000373 0.000002793 0.000001407 30 6 -0.000000024 0.000001383 0.000002030 31 6 0.000000688 0.000002578 0.000002636 32 1 -0.000000190 -0.000001851 -0.000003573 33 1 -0.000000347 -0.000002107 0.000002102 34 1 -0.000000558 -0.000003617 0.000000423 35 1 0.000000523 0.000002962 -0.000003224 36 1 0.000000464 0.000002325 -0.000004698 37 1 0.000000323 0.000001154 -0.000005739 38 1 0.000000251 0.000002118 0.000002233 39 1 0.000000625 0.000004215 -0.000000220 40 1 -0.000000184 -0.000001840 -0.000003674 41 1 0.000000813 0.000005213 -0.000001456 42 1 -0.000000713 -0.000004292 0.000002510 43 1 -0.000000785 -0.000005458 -0.000000820 44 1 0.000000030 0.000001390 0.000007014 45 1 -0.000000597 -0.000003862 0.000000548 46 1 0.000000406 0.000002788 0.000000179 47 1 -0.000000352 -0.000002030 0.000002005 48 1 0.000000658 0.000004650 0.000001670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007014 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000028 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 20 103 Trust test= 0.00D+00 RLast= 6.98D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 Eigenvalues --- 0.00109 0.00215 0.00290 0.00479 0.00539 Eigenvalues --- 0.00546 0.00995 0.01326 0.01478 0.01489 Eigenvalues --- 0.01519 0.01807 0.01908 0.02034 0.02043 Eigenvalues --- 0.02114 0.02120 0.02130 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02230 Eigenvalues --- 0.02241 0.02258 0.02269 0.02287 0.02362 Eigenvalues --- 0.02395 0.02473 0.02876 0.03914 0.04092 Eigenvalues --- 0.04739 0.04931 0.05074 0.05485 0.05637 Eigenvalues --- 0.05678 0.05918 0.06323 0.06487 0.07071 Eigenvalues --- 0.07881 0.08262 0.08345 0.09309 0.12368 Eigenvalues --- 0.14687 0.15730 0.15764 0.15991 0.16001 Eigenvalues --- 0.16004 0.16006 0.16010 0.16015 0.16028 Eigenvalues --- 0.16067 0.16084 0.16150 0.16404 0.17385 Eigenvalues --- 0.17711 0.19458 0.19655 0.21085 0.22009 Eigenvalues --- 0.22569 0.23080 0.23420 0.23462 0.23825 Eigenvalues --- 0.24227 0.24318 0.24713 0.24952 0.24996 Eigenvalues --- 0.25126 0.25280 0.25810 0.26054 0.27247 Eigenvalues --- 0.27590 0.28991 0.29501 0.30413 0.31195 Eigenvalues --- 0.32324 0.33346 0.33809 0.34358 0.34454 Eigenvalues --- 0.34531 0.34583 0.34676 0.34850 0.35363 Eigenvalues --- 0.35385 0.35492 0.35530 0.35576 0.35657 Eigenvalues --- 0.35695 0.35826 0.36030 0.36134 0.36653 Eigenvalues --- 0.37061 0.41677 0.42241 0.42584 0.43255 Eigenvalues --- 0.43304 0.44134 0.45271 0.45361 0.45943 Eigenvalues --- 0.46770 0.47063 0.47307 0.47412 0.47830 Eigenvalues --- 0.47964 0.48377 0.49783 0.50537 0.51294 Eigenvalues --- 0.52208 0.53643 0.54749 0.55638 0.59224 Eigenvalues --- 0.62819 0.63263 1.22971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.25970502D-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= 1.08618001D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000478 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 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2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 -0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 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-0.00000 -0.00000 3.14012 D102 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D103 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D106 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D113 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D114 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D118 -3.14058 0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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 0.000005 0.000004 NO Predicted change in Energy=-3.903693D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756763 -1.463329 2.590224 2 9 0 -3.559240 -1.032243 1.725578 3 9 0 -6.951382 -0.992167 -1.509295 4 8 0 -0.808941 0.390013 -1.203138 5 7 0 -2.248183 1.997366 0.860098 6 7 0 1.598801 -1.026099 0.197811 7 7 0 -2.025976 2.787795 -0.225273 8 7 0 -3.928465 3.412568 0.843227 9 7 0 8.788624 0.601328 -1.730264 10 6 0 -1.522583 -0.148612 -0.111012 11 6 0 -0.843423 -1.504851 0.246835 12 6 0 -1.420196 0.829669 1.081707 13 6 0 -2.986390 -0.387952 -0.484412 14 6 0 -0.758663 -2.413164 -0.975008 15 6 0 0.514969 -1.314129 0.856839 16 6 0 -3.938974 -0.816878 0.439989 17 6 0 -3.441780 -0.172456 -1.786961 18 6 0 2.686996 -0.897976 1.032972 19 6 0 -5.272552 -1.026811 0.130725 20 6 0 -4.769493 -0.370991 -2.151261 21 6 0 -3.388892 2.375582 1.466481 22 6 0 2.413391 -1.098331 2.367221 23 6 0 -5.663612 -0.796056 -1.180328 24 6 0 3.994998 -0.576526 0.459339 25 6 0 -3.062773 3.616442 -0.179604 26 6 0 5.137467 -0.439731 1.264465 27 6 0 4.124790 -0.398472 -0.927110 28 6 0 6.368048 -0.137388 0.709298 29 6 0 5.351212 -0.096019 -1.494302 30 6 0 6.486147 0.037157 -0.679486 31 6 0 7.750336 0.347185 -1.256331 32 1 0 -1.484367 -1.973051 1.002716 33 1 0 -0.378957 1.148511 1.184848 34 1 0 -1.743005 0.371844 2.017648 35 1 0 -0.114835 -1.967036 -1.734303 36 1 0 -1.749478 -2.572389 -1.408163 37 1 0 -0.344341 -3.385409 -0.699414 38 1 0 -1.062429 1.327942 -1.271241 39 1 0 -2.720113 0.155204 -2.527647 40 1 0 -5.976213 -1.355166 0.885315 41 1 0 -5.111547 -0.201551 -3.165479 42 1 0 -3.769941 1.876579 2.347007 43 1 0 3.086806 -1.061545 3.211687 44 1 0 -3.185820 4.400343 -0.913674 45 1 0 5.065971 -0.571304 2.339736 46 1 0 3.243805 -0.501687 -1.551121 47 1 0 7.244011 -0.034479 1.340905 48 1 0 5.441028 0.039091 -2.567065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422819 0.000000 3 F 8.743200 4.687498 0.000000 4 O 4.502877 4.261963 6.303470 0.000000 5 N 4.898923 3.412691 6.055693 2.985288 0.000000 6 N 2.573683 5.379544 8.719002 3.124940 4.937535 7 N 5.808848 4.555151 6.340067 2.861250 1.360949 8 N 6.984105 4.546560 5.837300 4.801549 2.196913 9 N 9.350947 12.925987 15.822005 9.614352 11.422346 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386235 3.822953 12 C 3.503229 2.908056 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139640 2.421380 2.835913 14 C 3.988682 4.128358 6.376085 2.812893 5.003904 15 C 1.756516 4.175325 7.838919 2.983344 4.312889 16 C 5.204936 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285951 9.968466 4.345190 5.724411 19 C 6.526279 2.340731 2.347198 4.869333 4.338714 20 C 7.363042 4.114832 2.357672 4.142950 4.586328 21 C 5.760772 3.421903 5.734833 4.210166 1.346093 22 C 1.710956 6.007361 10.135956 5.034486 5.795259 23 C 7.475529 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673171 11.129758 5.174539 6.764823 25 C 6.932884 5.048413 6.174839 4.066599 2.089484 26 C 4.689986 8.729055 12.415281 6.491326 7.787861 27 C 4.984894 8.153695 11.107340 5.003959 7.039101 28 C 6.064860 10.019213 13.529967 7.446122 8.878026 29 C 6.297766 9.520520 12.335199 6.186153 8.226558 30 C 6.765228 10.384495 13.502417 7.322365 9.083020 31 C 8.184376 11.777144 14.764768 8.559550 10.352427 32 H 2.793325 2.390135 6.095948 3.302433 4.045735 33 H 3.175949 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440151 4.970768 6.909368 2.513881 5.196015 36 H 4.847510 3.932889 5.437567 3.114878 5.126048 37 H 3.965922 4.664071 7.073649 3.837109 5.918696 38 H 5.100154 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884983 40 H 6.946321 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630736 2.981914 5.763882 4.856020 2.131018 43 H 2.444739 6.810235 11.093138 6.064202 6.583997 44 H 7.886945 6.051287 6.604043 4.670769 3.130451 45 H 4.407690 8.659325 12.625725 6.927530 7.892036 46 H 4.925533 7.569654 10.207064 4.164249 6.497782 47 H 6.759201 10.856045 14.510341 8.455908 9.719120 48 H 7.127218 10.028926 12.480152 6.406681 8.643162 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118216 2.269691 0.000000 9 N 7.619681 11.135583 13.275928 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652327 2.430931 3.608276 10.591474 1.545994 13 C 4.679384 3.327900 4.134499 11.881993 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134707 4.248638 12.988959 2.566929 17 C 5.484112 3.634069 4.472935 12.254988 2.548076 18 C 1.377707 6.113934 7.898171 6.863909 4.426149 19 C 6.871681 5.021773 4.692794 14.276932 3.859007 20 C 6.819272 4.605892 4.897918 13.599455 3.841157 21 C 6.169120 2.211219 1.324735 12.714521 3.513282 22 C 2.318429 6.444453 7.930315 7.766712 4.747156 23 C 7.395595 5.195046 4.981769 14.530045 4.325591 24 C 2.451993 6.931052 8.879274 5.400051 5.563462 25 C 6.589833 1.328039 1.355423 12.326843 4.068480 26 C 3.742156 7.996947 9.859451 4.835612 6.806832 27 C 2.835486 6.962529 9.083669 4.836941 5.711503 28 C 4.878231 8.938107 10.892121 3.515160 7.933164 29 C 4.220057 8.021828 10.192479 3.515362 7.011799 30 C 5.078022 8.957040 11.053334 2.593033 8.031029 31 C 6.468525 10.128966 12.255575 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100758 2.718155 4.223940 9.635446 2.160940 34 H 4.053853 3.308714 3.924474 11.180998 2.202421 35 H 2.748632 5.342101 7.080082 9.266504 2.814870 36 H 4.022578 5.496112 6.755475 11.010350 2.758400 37 H 3.185461 6.415696 7.838251 10.018371 3.494471 38 H 3.844707 2.038048 4.126839 9.888474 1.933413 39 H 5.241815 3.565570 4.840798 11.544950 2.714131 40 H 7.613264 5.831115 5.189058 15.121823 4.720515 41 H 7.551183 5.205934 5.525510 13.997114 4.713091 42 H 6.470547 3.238572 2.155399 13.265291 3.897932 43 H 3.361379 7.264341 8.651088 7.726497 5.755019 44 H 7.319444 2.102247 2.148005 12.589147 4.909543 45 H 4.100725 8.255818 9.950409 5.638981 7.042292 46 H 2.457602 6.352099 8.514444 5.656302 4.991696 47 H 5.844516 9.815844 11.702736 3.496020 8.886746 48 H 4.851997 8.294306 10.526055 3.496104 7.386427 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050398 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829454 4.500959 17 C 3.558520 3.649701 1.396586 3.588754 4.893767 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849722 5.839964 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406628 5.984234 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076752 5.076058 2.796134 5.168724 6.526355 24 C 4.931253 5.629303 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681895 8.310133 6.608633 4.722099 27 C 5.223539 6.024164 7.124955 5.282934 4.129372 28 C 7.354531 7.856884 9.433622 7.668510 5.972020 29 C 6.587099 7.303745 8.403613 6.555105 5.513702 30 C 7.547082 8.138804 9.484077 7.653671 6.311991 31 C 8.918646 9.476174 10.789512 8.949958 7.718549 32 H 1.096073 2.804567 2.641999 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047692 35 H 2.160871 4.177971 3.507358 1.090905 2.745352 36 H 2.167854 4.228696 2.674888 1.093018 3.441100 37 H 2.163555 4.700717 4.001424 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765090 3.741317 39 H 3.738382 3.895141 2.130899 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639414 6.491374 41 H 5.617772 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866759 3.709311 6.205277 5.546320 43 H 4.943032 5.331658 7.141330 5.843195 3.496206 44 H 6.457934 4.455186 4.811633 7.233168 7.034610 45 H 6.338192 6.753941 8.535218 6.950276 4.843799 46 H 4.576506 5.518804 6.321877 4.472739 3.728925 47 H 8.292500 8.711051 10.397972 8.663971 6.866719 48 H 7.056636 7.811207 8.691443 6.854515 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652945 6.785300 0.000000 19 C 1.384971 2.785529 8.011557 0.000000 20 C 2.757381 1.391025 8.125040 2.427062 0.000000 21 C 3.398247 4.132817 6.915239 4.112019 4.747397 22 C 6.644244 7.238611 1.376670 8.005044 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937635 7.779126 1.463986 9.284300 9.147337 25 C 4.561354 4.133158 7.410138 5.151624 4.764446 26 C 9.121611 9.109672 2.503675 10.488018 10.479493 27 C 8.189525 7.618623 2.481668 9.477545 8.978172 28 C 10.332905 10.122512 3.772718 11.688857 11.501399 29 C 9.516758 8.798194 3.758763 10.787560 10.145732 30 C 10.519779 9.991705 4.270894 11.834503 11.358791 31 C 11.868973 11.216732 5.694625 13.168424 12.572303 32 H 2.771009 3.854336 4.307780 4.000759 4.827651 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953701 4.202042 4.712424 4.239625 5.204924 35 H 4.546916 3.780457 4.080558 5.564566 4.938325 36 H 3.360264 2.960921 5.333394 4.143554 3.810359 37 H 4.562563 4.593470 4.286897 5.526245 5.547662 38 H 3.975308 2.859803 4.931764 5.023495 4.171706 39 H 3.352227 1.084794 6.559270 3.870277 2.149070 40 H 2.153697 3.868231 8.676520 1.082756 3.412560 41 H 3.840957 2.165474 8.884214 3.401755 1.083674 42 H 3.304542 4.625573 7.149607 3.949610 5.126898 43 H 7.556703 8.270393 2.221127 8.909119 9.537270 44 H 5.442337 4.662470 8.145647 5.907556 5.177380 45 H 9.206431 9.464171 2.733838 10.581694 10.814135 46 H 7.460306 6.697840 2.672942 8.696706 8.036802 47 H 11.246464 11.135022 4.648316 12.614024 12.515300 48 H 9.887340 8.919507 4.628505 11.099325 10.227209 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715849 8.826916 0.000000 24 C 8.015679 2.532543 9.799257 0.000000 25 C 2.087027 7.661838 5.218807 8.234158 0.000000 26 C 8.981403 3.011714 11.080040 1.404342 9.261847 27 C 8.359431 3.777738 9.799745 1.403848 8.266763 28 C 10.103773 4.394477 12.196940 2.426249 10.189296 29 C 9.553244 4.954471 11.041512 2.426297 9.290099 30 C 10.372551 5.211439 12.188590 2.807018 10.209948 31 C 11.645193 6.610796 13.462792 4.230760 11.347718 32 H 4.770001 4.221318 4.859741 5.680580 5.927198 33 H 3.262626 3.774057 6.107616 4.757478 3.892978 34 H 2.650980 4.422583 5.192514 6.020998 4.134866 35 H 6.310531 4.895822 5.697982 4.861719 6.502511 36 H 5.952619 5.809977 4.304383 6.361606 6.444822 37 H 6.866543 4.715936 5.935543 5.297395 7.529011 38 H 3.742339 5.586281 5.068581 5.674459 3.229594 39 H 4.618485 7.203051 3.374069 7.385813 4.196534 40 H 4.577168 8.523348 2.162685 10.010633 5.859955 41 H 5.573527 9.382945 2.144536 9.808622 5.262129 42 H 1.081447 6.861785 4.813632 8.359144 3.148170 43 H 7.536197 1.080725 9.794391 2.938618 8.438112 44 H 3.131458 8.505930 5.763082 8.844124 1.080972 45 H 8.996189 2.704569 11.294481 2.164001 9.484764 46 H 7.834365 4.049565 8.919989 2.147520 7.655911 47 H 10.903338 5.051732 13.173585 3.409847 11.039518 48 H 9.984797 5.899787 11.222011 3.410148 9.529535 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802079 6.137278 8.069459 7.515550 8.390461 33 H 5.741062 5.209344 6.884893 6.446824 7.200035 34 H 6.968991 6.610296 8.231663 7.929729 8.666342 35 H 6.237944 4.591991 7.165652 5.782385 6.978710 36 H 7.689030 6.282066 8.735392 7.520613 8.669845 37 H 6.525646 5.380220 7.588825 6.625048 7.640021 38 H 6.927712 5.477790 7.828264 6.573600 7.680970 39 H 8.745035 7.051311 9.651844 8.141082 9.390680 40 H 11.157762 10.306814 12.405431 11.642963 12.637151 41 H 11.167964 9.505735 12.116068 10.595910 11.863543 42 H 9.267098 8.844348 10.465036 10.091691 10.850367 43 H 2.895434 4.318185 4.228778 5.310943 5.282414 44 H 9.871561 8.744931 10.700534 9.666194 10.613160 45 H 1.085648 3.404111 2.131200 3.873900 3.391582 46 H 3.393718 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873247 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525661 3.316512 0.000000 34 H 10.042065 2.568174 1.776905 0.000000 35 H 8.212490 3.060543 4.277597 4.711522 0.000000 36 H 9.939488 2.498364 4.737839 4.517160 1.773380 37 H 8.931193 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555720 3.492005 3.459659 39 H 10.549096 4.303486 4.500032 4.654179 3.452647 40 H 13.996528 4.535663 6.139005 4.710073 6.449227 41 H 13.014377 5.802455 6.568517 6.208113 5.489292 42 H 12.167164 4.674464 3.657795 2.545815 6.692553 43 H 6.610312 5.158103 4.583005 5.177587 5.960977 44 H 11.668119 6.869326 4.780866 5.186826 7.116733 45 H 4.580517 6.830772 5.825699 6.881527 6.736959 46 H 4.595249 5.571589 4.830433 6.194146 3.668960 47 H 2.673512 8.947459 7.715793 9.021614 8.206357 48 H 2.673172 8.046934 7.012838 8.528813 5.965372 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962747 4.801908 0.000000 39 H 3.104052 4.639254 2.387842 0.000000 40 H 4.960540 6.192838 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724705 2.500611 4.299698 42 H 6.162539 6.978821 4.552289 5.275180 4.177122 43 H 6.856771 5.698230 6.559150 8.254741 9.361439 44 H 7.136286 8.290829 3.751837 4.565413 6.644436 45 H 8.031278 6.813742 7.362308 9.210990 11.165106 46 H 5.407505 4.681457 4.687166 6.078933 9.574621 47 H 9.740698 8.542524 8.813424 10.690437 13.293836 48 H 7.737329 6.977522 6.755387 8.162063 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422132 7.509676 0.000000 44 H 5.473251 4.164447 9.284216 0.000000 45 H 11.576958 9.168725 2.217595 10.168283 0.000000 46 H 8.515171 8.369240 4.798170 8.110259 4.296964 47 H 13.152764 11.223703 4.673012 11.555610 2.455545 48 H 10.572268 10.600303 6.336224 9.806973 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4830721418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1461 487. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000604 -0.000004477 -0.000002279 2 9 -0.000000421 -0.000003170 -0.000002586 3 9 0.000000429 0.000002265 -0.000003305 4 8 0.000000273 0.000002033 0.000000663 5 7 -0.000000428 -0.000001635 0.000003153 6 7 -0.000000062 -0.000000348 -0.000001150 7 7 -0.000000019 0.000000217 0.000004535 8 7 -0.000000379 -0.000001733 0.000005149 9 7 0.000000661 0.000003413 0.000003399 10 6 0.000000061 0.000000067 -0.000000414 11 6 0.000000064 -0.000000501 -0.000002567 12 6 -0.000000338 -0.000001962 0.000001297 13 6 0.000000115 0.000000660 -0.000001172 14 6 0.000000352 0.000001607 -0.000004151 15 6 -0.000000378 -0.000001522 -0.000001864 16 6 -0.000000122 -0.000001005 -0.000002155 17 6 0.000000463 0.000002910 -0.000001013 18 6 0.000000057 -0.000001635 -0.000000567 19 6 0.000000053 -0.000000487 -0.000002941 20 6 0.000000507 0.000003467 -0.000001684 21 6 -0.000000408 -0.000002762 0.000003432 22 6 -0.000000552 -0.000004022 -0.000001141 23 6 0.000000326 0.000001745 -0.000002595 24 6 0.000000004 -0.000000634 0.000000250 25 6 -0.000000170 0.000000216 0.000005617 26 6 -0.000000513 -0.000002018 0.000000642 27 6 0.000000255 0.000001728 0.000000771 28 6 -0.000000250 -0.000001001 0.000001705 29 6 0.000000326 0.000002780 0.000001380 30 6 0.000000339 0.000001477 0.000001838 31 6 -0.000000136 0.000002380 0.000002984 32 1 -0.000000167 -0.000001823 -0.000003626 33 1 -0.000000395 -0.000002102 0.000002084 34 1 -0.000000532 -0.000003588 0.000000357 35 1 0.000000525 0.000002960 -0.000003242 36 1 0.000000466 0.000002319 -0.000004707 37 1 0.000000317 0.000001167 -0.000005755 38 1 0.000000263 0.000002111 0.000002224 39 1 0.000000648 0.000004221 -0.000000245 40 1 -0.000000169 -0.000001832 -0.000003697 41 1 0.000000817 0.000005216 -0.000001470 42 1 -0.000000678 -0.000004235 0.000002434 43 1 -0.000000804 -0.000005460 -0.000000872 44 1 0.000000025 0.000001421 0.000006979 45 1 -0.000000568 -0.000003856 0.000000471 46 1 0.000000426 0.000002803 0.000000152 47 1 -0.000000337 -0.000002032 0.000002009 48 1 0.000000656 0.000004656 0.000001669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006979 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000039 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 20 104 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 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 Eigenvalues --- 0.00109 0.00218 0.00287 0.00484 0.00537 Eigenvalues --- 0.00550 0.00995 0.01326 0.01478 0.01489 Eigenvalues --- 0.01522 0.01807 0.01908 0.02034 0.02043 Eigenvalues --- 0.02109 0.02119 0.02129 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02287 0.02356 Eigenvalues --- 0.02382 0.02472 0.02876 0.03916 0.04099 Eigenvalues --- 0.04720 0.04934 0.05090 0.05484 0.05636 Eigenvalues --- 0.05678 0.05919 0.06325 0.06493 0.07072 Eigenvalues --- 0.07898 0.08247 0.08363 0.09309 0.12386 Eigenvalues --- 0.14690 0.15729 0.15770 0.15990 0.16000 Eigenvalues --- 0.16001 0.16005 0.16010 0.16013 0.16025 Eigenvalues --- 0.16067 0.16079 0.16150 0.16404 0.17395 Eigenvalues --- 0.17698 0.19494 0.19626 0.21099 0.21997 Eigenvalues --- 0.22578 0.23013 0.23415 0.23469 0.23828 Eigenvalues --- 0.24209 0.24340 0.24720 0.24952 0.24997 Eigenvalues --- 0.25135 0.25284 0.25795 0.26062 0.27163 Eigenvalues --- 0.27672 0.28996 0.29562 0.30473 0.31152 Eigenvalues --- 0.32325 0.33305 0.33810 0.34346 0.34460 Eigenvalues --- 0.34518 0.34549 0.34692 0.34836 0.35361 Eigenvalues --- 0.35385 0.35482 0.35515 0.35577 0.35658 Eigenvalues --- 0.35692 0.35813 0.36017 0.36141 0.36682 Eigenvalues --- 0.37052 0.41656 0.42116 0.42466 0.43235 Eigenvalues --- 0.43271 0.44131 0.45220 0.45400 0.45893 Eigenvalues --- 0.46770 0.47032 0.47293 0.47408 0.47817 Eigenvalues --- 0.47949 0.48316 0.49709 0.50541 0.51310 Eigenvalues --- 0.52236 0.53629 0.54670 0.55651 0.59278 Eigenvalues --- 0.62889 0.63206 1.22759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-8.45235578D-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= 1.09000470D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 -0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 -0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 -0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 -0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A26 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 -0.00000 0.00000 -0.00000 -0.00000 2.14108 A28 2.11251 0.00000 0.00000 0.00000 0.00000 2.11252 A29 2.02955 -0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A40 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A41 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 A44 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 2.00094 -0.00000 0.00000 -0.00000 -0.00000 2.00094 A46 2.08128 0.00000 0.00000 0.00000 0.00000 2.08128 A47 2.20096 0.00000 0.00000 0.00000 0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 0.00000 0.00000 2.11310 A50 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A51 2.06670 -0.00000 0.00000 -0.00000 -0.00000 2.06670 A52 2.12242 0.00000 0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A54 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 -0.00000 0.00000 0.00000 0.00000 2.13616 A56 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A57 1.92816 0.00000 0.00000 -0.00000 -0.00000 1.92816 A58 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A59 2.25044 -0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 A62 2.13043 0.00000 0.00000 0.00000 0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 -0.00000 0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 0.00000 0.00000 0.00000 0.00000 2.15176 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A71 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A74 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A77 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A78 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A79 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A80 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A81 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14171 A85 3.14211 0.00000 0.00000 -0.00000 -0.00000 3.14211 D1 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D2 -3.12823 -0.00000 0.00000 -0.00000 -0.00000 -3.12823 D3 -0.00655 0.00000 0.00000 0.00000 0.00000 -0.00655 D4 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 D5 -2.87460 -0.00000 0.00000 -0.00000 -0.00000 -2.87460 D6 -0.79951 0.00000 0.00000 0.00000 0.00000 -0.79951 D7 1.32431 0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.00384 -0.00000 0.00000 0.00000 0.00000 3.00384 D9 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D10 -1.03696 0.00000 0.00000 0.00000 0.00000 -1.03696 D11 1.04758 -0.00000 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-0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.110550D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463333 2.590222 2 9 0 -3.559236 -1.032241 1.725580 3 9 0 -6.951385 -0.992168 -1.509286 4 8 0 -0.808943 0.390011 -1.203143 5 7 0 -2.248180 1.997368 0.860093 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025976 2.787794 -0.225279 8 7 0 -3.928462 3.412570 0.843224 9 7 0 8.788624 0.601332 -1.730258 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081703 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816878 0.439991 17 6 0 -3.441784 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130731 20 6 0 -4.769497 -0.370993 -2.151257 21 6 0 -3.388888 2.375586 1.466478 22 6 0 2.413390 -1.098334 2.367220 23 6 0 -5.663614 -0.796057 -1.180322 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179610 26 6 0 5.137468 -0.439739 1.264466 27 6 0 4.124790 -0.398464 -0.927107 28 6 0 6.368048 -0.137395 0.709300 29 6 0 5.351212 -0.096009 -1.494298 30 6 0 6.486147 0.037159 -0.679483 31 6 0 7.750336 0.347188 -1.256326 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378955 1.148512 1.184841 34 1 0 -1.743001 0.371847 2.017645 35 1 0 -0.114834 -1.967037 -1.734305 36 1 0 -1.749477 -2.572389 -1.408165 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327940 -1.271247 39 1 0 -2.720118 0.155201 -2.527648 40 1 0 -5.976211 -1.355165 0.885322 41 1 0 -5.111553 -0.201555 -3.165474 42 1 0 -3.769935 1.876584 2.347006 43 1 0 3.086805 -1.061549 3.211687 44 1 0 -3.185820 4.400341 -0.913682 45 1 0 5.065972 -0.571319 2.339736 46 1 0 3.243803 -0.501673 -1.551119 47 1 0 7.244012 -0.034491 1.340908 48 1 0 5.441027 0.039108 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422814 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055693 2.985287 0.000000 6 N 2.573682 5.379542 8.719003 3.124943 4.937533 7 N 5.808852 4.555152 6.340067 2.861250 1.360949 8 N 6.984107 4.546562 5.837301 4.801549 2.196913 9 N 9.350947 12.925983 15.822009 9.614354 11.422342 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908057 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376087 2.812892 5.003904 15 C 1.756516 4.175322 7.838918 2.983346 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285948 9.968467 4.345194 5.724410 19 C 6.526275 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760773 3.421905 5.734834 4.210166 1.346093 22 C 1.710956 6.007356 10.135955 5.034490 5.795260 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673167 11.129760 5.174543 6.764821 25 C 6.932887 5.048414 6.174840 4.066598 2.089484 26 C 4.689985 8.729052 12.415283 6.491331 7.787862 27 C 4.984894 8.153691 11.107343 5.003959 7.039094 28 C 6.064859 10.019209 13.529969 7.446126 8.878026 29 C 6.297766 9.520516 12.335202 6.186153 8.226551 30 C 6.765227 10.384491 13.502420 7.322367 9.083016 31 C 8.184376 11.777140 14.764772 8.559552 10.352423 32 H 2.793324 2.390134 6.095945 3.302432 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909373 2.513880 5.196015 36 H 4.847509 3.932892 5.437570 3.114875 5.126049 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100158 4.559107 6.333983 0.973964 2.529178 39 H 6.395385 4.494895 4.500793 2.337101 3.884983 40 H 6.946316 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765832 5.407343 42 H 5.630735 2.981917 5.763883 4.856020 2.131017 43 H 2.444739 6.810230 11.093136 6.064207 6.583998 44 H 7.886949 6.051288 6.604043 4.670769 3.130451 45 H 4.407689 8.659321 12.625726 6.927537 7.892041 46 H 4.925533 7.569650 10.207066 4.164245 6.497771 47 H 6.759200 10.856042 14.510343 8.455914 9.719123 48 H 7.127218 10.028922 12.480156 6.406679 8.643152 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619680 11.135580 13.275923 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652324 2.430931 3.608276 10.591469 1.545994 13 C 4.679385 3.327900 4.134500 11.881995 1.529523 14 C 2.976087 5.405381 6.876974 10.040333 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547014 4.134707 4.248639 12.988958 2.566929 17 C 5.484115 3.634068 4.472935 12.254993 2.548076 18 C 1.377707 6.113935 7.898170 6.863909 4.426150 19 C 6.871680 5.021773 4.692795 14.276932 3.859007 20 C 6.819275 4.605892 4.897918 13.599460 3.841158 21 C 6.169118 2.211219 1.324735 12.714515 3.513283 22 C 2.318429 6.444456 7.930316 7.766711 4.747157 23 C 7.395596 5.195046 4.981770 14.530049 4.325591 24 C 2.451993 6.931052 8.879272 5.400050 5.563462 25 C 6.589832 1.328040 1.355423 12.326840 4.068480 26 C 3.742156 7.996951 9.859452 4.835612 6.806833 27 C 2.835486 6.962522 9.083662 4.836941 5.711502 28 C 4.878230 8.938110 10.892121 3.515160 7.933165 29 C 4.220057 8.021822 10.192472 3.515362 7.011797 30 C 5.078022 8.957038 11.053330 2.593033 8.031029 31 C 6.468525 10.128963 12.255570 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100754 2.718155 4.223939 9.635440 2.160940 34 H 4.053849 3.308714 3.924474 11.180991 2.202421 35 H 2.748632 5.342101 7.080083 9.266505 2.814870 36 H 4.022579 5.496111 6.755476 11.010351 2.758400 37 H 3.185462 6.415696 7.838252 10.018373 3.494471 38 H 3.844709 2.038048 4.126839 9.888475 1.933413 39 H 5.241818 3.565569 4.840798 11.544957 2.714131 40 H 7.613263 5.831115 5.189060 15.121822 4.720515 41 H 7.551186 5.205933 5.525510 13.997122 4.713092 42 H 6.470544 3.238572 2.155399 13.265284 3.897933 43 H 3.361379 7.264345 8.651088 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589145 4.909543 45 H 4.100724 8.255826 9.950415 5.638981 7.042295 46 H 2.457602 6.352088 8.514432 5.656302 4.991692 47 H 5.844515 9.815850 11.702738 3.496020 8.886748 48 H 4.851997 8.294296 10.526044 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894904 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168727 6.526354 24 C 4.931254 5.629300 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681895 8.310134 6.608632 4.722099 27 C 5.223539 6.024157 7.124954 5.282937 4.129372 28 C 7.354531 7.856883 9.433624 7.668510 5.972019 29 C 6.587099 7.303738 8.403613 6.555107 5.513702 30 C 7.547082 8.138800 9.484078 7.653672 6.311991 31 C 8.918645 9.476170 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641997 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585316 4.907083 40 H 5.174514 5.056616 3.427929 5.639416 6.491371 41 H 5.617772 5.720846 3.426245 5.351355 7.005324 42 H 4.940578 2.866759 3.709312 6.205279 5.546318 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753944 8.535220 6.950274 4.843799 46 H 4.576507 5.518794 6.321876 4.472743 3.728925 47 H 8.292500 8.711052 10.397974 8.663969 6.866719 48 H 7.056636 7.811198 8.691443 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398248 4.132818 6.915237 4.112020 4.747397 22 C 6.644241 7.238613 1.376670 8.005042 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779130 1.463986 9.284299 9.147340 25 C 4.561355 4.133157 7.410139 5.151625 4.764446 26 C 9.121610 9.109676 2.503675 10.488017 10.479496 27 C 8.189524 7.618626 2.481668 9.477545 8.978176 28 C 10.332904 10.122517 3.772718 11.688856 11.501403 29 C 9.516757 8.798197 3.758763 10.787560 10.145736 30 C 10.519778 9.991709 4.270894 11.834503 11.358796 31 C 11.868972 11.216736 5.694624 13.168425 12.572308 32 H 2.771007 3.854334 4.307780 4.000757 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202042 4.712420 4.239624 5.204924 35 H 4.546919 3.780460 4.080559 5.564569 4.938329 36 H 3.360267 2.960921 5.333394 4.143557 3.810361 37 H 4.562564 4.593470 4.286897 5.526246 5.547663 38 H 3.975308 2.859803 4.931767 5.023495 4.171706 39 H 3.352227 1.084794 6.559274 3.870277 2.149071 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304545 4.625574 7.149603 3.949612 5.126899 43 H 7.556700 8.270395 2.221127 8.909115 9.537270 44 H 5.442338 4.662470 8.145649 5.907557 5.177380 45 H 9.206430 9.464175 2.733837 10.581693 10.814139 46 H 7.460305 6.697841 2.672942 8.696705 8.036805 47 H 11.246463 11.135027 4.648315 12.614023 12.515305 48 H 9.887339 8.919509 4.628504 11.099325 10.227213 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715850 8.826914 0.000000 24 C 8.015676 2.532543 9.799259 0.000000 25 C 2.087027 7.661841 5.218808 8.234158 0.000000 26 C 8.981403 3.011713 11.080041 1.404342 9.261851 27 C 8.359423 3.777738 9.799747 1.403848 8.266756 28 C 10.103771 4.394477 12.196942 2.426249 10.189299 29 C 9.553236 4.954470 11.041514 2.426297 9.290092 30 C 10.372546 5.211439 12.188592 2.807018 10.209946 31 C 11.645187 6.610796 13.462795 4.230760 11.347715 32 H 4.770002 4.221318 4.859738 5.680580 5.927199 33 H 3.262626 3.774060 6.107616 4.757475 3.892978 34 H 2.650980 4.422581 5.192514 6.020993 4.134866 35 H 6.310532 4.895821 5.697986 4.861720 6.502511 36 H 5.952621 5.809977 4.304386 6.361606 6.444821 37 H 6.866544 4.715935 5.935544 5.297396 7.529010 38 H 3.742339 5.586285 5.068581 5.674461 3.229593 39 H 4.618485 7.203054 3.374069 7.385818 4.196533 40 H 4.577169 8.523344 2.162685 10.010632 5.859956 41 H 5.573528 9.382947 2.144536 9.808627 5.262128 42 H 1.081447 6.861782 4.813634 8.359140 3.148170 43 H 7.536196 1.080725 9.794389 2.938618 8.438115 44 H 3.131458 8.505933 5.763082 8.844125 1.080972 45 H 8.996192 2.704569 11.294482 2.164001 9.484773 46 H 7.834354 4.049564 8.919991 2.147520 7.655900 47 H 10.903339 5.051731 13.173587 3.409847 11.039523 48 H 9.984786 5.899787 11.222014 3.410148 9.529524 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741062 5.209335 6.884892 6.446815 7.200030 34 H 6.968988 6.610288 8.231659 7.929722 8.666337 35 H 6.237944 4.591993 7.165651 5.782387 6.978711 36 H 7.689029 6.282068 8.735392 7.520615 8.669846 37 H 6.525644 5.380225 7.588824 6.625052 7.640022 38 H 6.927718 5.477788 7.828269 6.573599 7.680972 39 H 8.745041 7.051315 9.651851 8.141086 9.390685 40 H 11.157760 10.306813 12.405430 11.642962 12.637149 41 H 11.167969 9.505740 12.116074 10.595915 11.863549 42 H 9.267096 8.844339 10.465032 10.091683 10.850361 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871566 8.744926 10.700538 9.666188 10.613159 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525655 3.316514 0.000000 34 H 10.042059 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555719 3.492005 3.459659 39 H 10.549102 4.303485 4.500032 4.654179 3.452650 40 H 13.996527 4.535661 6.139005 4.710073 6.449231 41 H 13.014383 5.802453 6.568517 6.208113 5.489297 42 H 12.167157 4.674466 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583008 5.177585 5.960976 44 H 11.668118 6.869326 4.780866 5.186826 7.116732 45 H 4.580516 6.830771 5.825704 6.881527 6.736957 46 H 4.595249 5.571590 4.830420 6.194137 3.668963 47 H 2.673512 8.947458 7.715794 9.021612 8.206356 48 H 2.673172 8.046935 7.012826 8.528804 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639254 2.387842 0.000000 40 H 4.960544 6.192839 5.999590 4.952950 0.000000 41 H 4.473538 6.240569 4.724706 2.500611 4.299698 42 H 6.162542 6.978822 4.552289 5.275180 4.177125 43 H 6.856770 5.698229 6.559155 8.254745 9.361434 44 H 7.136285 8.290828 3.751837 4.565412 6.644437 45 H 8.031276 6.813739 7.362316 9.210996 11.165103 46 H 5.407508 4.681465 4.687160 6.078935 9.574620 47 H 9.740697 8.542522 8.813431 10.690444 13.293834 48 H 7.737332 6.977528 6.755382 8.162066 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509673 0.000000 44 H 5.473250 4.164447 9.284220 0.000000 45 H 11.576963 9.168725 2.217595 10.168293 0.000000 46 H 8.515175 8.369230 4.798169 8.110248 4.296964 47 H 13.152771 11.223701 4.673011 11.555618 2.455545 48 H 10.572274 10.600292 6.336224 9.806962 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831060378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3111. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3397 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1461 487. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 2 cycles NFock= 2 Conv=0.34D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000636 -0.000004469 -0.000002193 2 9 -0.000000421 -0.000003169 -0.000002551 3 9 0.000000447 0.000002273 -0.000003305 4 8 0.000000289 0.000001994 0.000000660 5 7 -0.000000375 -0.000001597 0.000003131 6 7 -0.000000074 -0.000000280 -0.000001184 7 7 -0.000000055 0.000000212 0.000004497 8 7 -0.000000395 -0.000001687 0.000005147 9 7 0.000000517 0.000003380 0.000003454 10 6 0.000000068 0.000000105 -0.000000444 11 6 0.000000093 -0.000000499 -0.000002564 12 6 -0.000000307 -0.000001950 0.000001264 13 6 0.000000140 0.000000651 -0.000001201 14 6 0.000000356 0.000001613 -0.000004169 15 6 -0.000000247 -0.000001546 -0.000001890 16 6 -0.000000148 -0.000001002 -0.000002132 17 6 0.000000443 0.000002919 -0.000001034 18 6 -0.000000055 -0.000001697 -0.000000617 19 6 0.000000035 -0.000000481 -0.000002965 20 6 0.000000514 0.000003462 -0.000001673 21 6 -0.000000454 -0.000002743 0.000003385 22 6 -0.000000594 -0.000004026 -0.000001129 23 6 0.000000328 0.000001740 -0.000002609 24 6 -0.000000068 -0.000000649 0.000000250 25 6 -0.000000136 0.000000166 0.000005665 26 6 -0.000000454 -0.000002021 0.000000684 27 6 0.000000216 0.000001745 0.000000693 28 6 -0.000000246 -0.000001013 0.000001735 29 6 0.000000299 0.000002788 0.000001366 30 6 0.000000268 0.000001455 0.000001870 31 6 0.000000178 0.000002456 0.000002872 32 1 -0.000000181 -0.000001835 -0.000003601 33 1 -0.000000376 -0.000002121 0.000002095 34 1 -0.000000552 -0.000003612 0.000000401 35 1 0.000000522 0.000002958 -0.000003234 36 1 0.000000459 0.000002323 -0.000004705 37 1 0.000000315 0.000001163 -0.000005751 38 1 0.000000248 0.000002126 0.000002222 39 1 0.000000655 0.000004227 -0.000000235 40 1 -0.000000171 -0.000001834 -0.000003689 41 1 0.000000824 0.000005216 -0.000001458 42 1 -0.000000706 -0.000004268 0.000002471 43 1 -0.000000802 -0.000005456 -0.000000839 44 1 0.000000029 0.000001409 0.000006999 45 1 -0.000000559 -0.000003847 0.000000499 46 1 0.000000431 0.000002795 0.000000150 47 1 -0.000000325 -0.000002024 0.000002008 48 1 0.000000663 0.000004650 0.000001656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006999 RMS 0.000002227 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 0.000000021 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 20 105 Trust test= 0.00D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 Eigenvalues --- 0.00109 0.00216 0.00287 0.00483 0.00540 Eigenvalues --- 0.00551 0.00996 0.01328 0.01474 0.01485 Eigenvalues --- 0.01523 0.01807 0.01908 0.02034 0.02043 Eigenvalues --- 0.02111 0.02119 0.02130 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02287 0.02358 Eigenvalues --- 0.02381 0.02472 0.02888 0.03916 0.04120 Eigenvalues --- 0.04722 0.04934 0.05089 0.05484 0.05635 Eigenvalues --- 0.05678 0.05920 0.06322 0.06498 0.07072 Eigenvalues --- 0.07893 0.08260 0.08326 0.09310 0.12363 Eigenvalues --- 0.14642 0.15729 0.15774 0.15990 0.16000 Eigenvalues --- 0.16002 0.16005 0.16010 0.16014 0.16024 Eigenvalues --- 0.16067 0.16081 0.16151 0.16407 0.17386 Eigenvalues --- 0.17679 0.19452 0.19662 0.21173 0.21987 Eigenvalues --- 0.22584 0.23016 0.23412 0.23474 0.23843 Eigenvalues --- 0.24209 0.24331 0.24721 0.24954 0.24998 Eigenvalues --- 0.25125 0.25288 0.25807 0.26052 0.27187 Eigenvalues --- 0.27664 0.28985 0.29582 0.30527 0.31153 Eigenvalues --- 0.32286 0.33281 0.33829 0.34351 0.34447 Eigenvalues --- 0.34513 0.34548 0.34698 0.34834 0.35363 Eigenvalues --- 0.35385 0.35487 0.35517 0.35579 0.35659 Eigenvalues --- 0.35692 0.35825 0.36016 0.36139 0.36737 Eigenvalues --- 0.37028 0.41667 0.42141 0.42447 0.43215 Eigenvalues --- 0.43284 0.44134 0.45230 0.45395 0.45904 Eigenvalues --- 0.46771 0.47037 0.47292 0.47430 0.47778 Eigenvalues --- 0.47957 0.48297 0.49866 0.50564 0.51282 Eigenvalues --- 0.52221 0.53642 0.54629 0.55641 0.59279 Eigenvalues --- 0.62905 0.63191 1.22751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.05530504D-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= 1.08541530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000157 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.286238D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559237 -1.032240 1.725580 3 9 0 -6.951384 -0.992168 -1.509288 4 8 0 -0.808942 0.390011 -1.203142 5 7 0 -2.248181 1.997367 0.860094 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025977 2.787794 -0.225277 8 7 0 -3.928464 3.412568 0.843225 9 7 0 8.788624 0.601330 -1.730259 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439991 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686996 -0.897977 1.032972 19 6 0 -5.272551 -1.026810 0.130730 20 6 0 -4.769496 -0.370993 -2.151258 21 6 0 -3.388890 2.375584 1.466479 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179608 26 6 0 5.137467 -0.439737 1.264465 27 6 0 4.124790 -0.398466 -0.927108 28 6 0 6.368048 -0.137394 0.709300 29 6 0 5.351212 -0.096012 -1.494299 30 6 0 6.486147 0.037158 -0.679483 31 6 0 7.750337 0.347187 -1.256327 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378955 1.148512 1.184843 34 1 0 -1.743001 0.371846 2.017646 35 1 0 -0.114834 -1.967037 -1.734304 36 1 0 -1.749477 -2.572389 -1.408165 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327941 -1.271246 39 1 0 -2.720117 0.155201 -2.527648 40 1 0 -5.976212 -1.355164 0.885321 41 1 0 -5.111551 -0.201554 -3.165476 42 1 0 -3.769937 1.876581 2.347006 43 1 0 3.086805 -1.061547 3.211687 44 1 0 -3.185821 4.400341 -0.913679 45 1 0 5.065971 -0.571316 2.339736 46 1 0 3.243804 -0.501677 -1.551119 47 1 0 7.244012 -0.034489 1.340907 48 1 0 5.441027 0.039104 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412690 6.055692 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937534 7 N 5.808850 4.555151 6.340066 2.861251 1.360949 8 N 6.984106 4.546559 5.837299 4.801550 2.196913 9 N 9.350947 12.925984 15.822008 9.614354 11.422343 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376087 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285949 9.968466 4.345193 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760772 3.421902 5.734833 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034489 5.795259 23 C 7.475526 3.595616 1.343515 4.997510 4.861244 24 C 3.976589 7.673168 11.129759 5.174542 6.764822 25 C 6.932885 5.048412 6.174839 4.066599 2.089484 26 C 4.689985 8.729053 12.415282 6.491329 7.787862 27 C 4.984894 8.153692 11.107342 5.003959 7.039096 28 C 6.064859 10.019210 13.529968 7.446125 8.878026 29 C 6.297766 9.520517 12.335201 6.186153 8.226553 30 C 6.765227 10.384493 13.502420 7.322367 9.083018 31 C 8.184376 11.777141 14.764771 8.559551 10.352424 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909372 2.513881 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126048 37 H 3.965921 4.664072 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333982 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884984 40 H 6.946317 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630734 2.981914 5.763882 4.856020 2.131017 43 H 2.444739 6.810231 11.093136 6.064205 6.583997 44 H 7.886947 6.051287 6.604042 4.670770 3.130451 45 H 4.407689 8.659322 12.625725 6.927535 7.892040 46 H 4.925533 7.569651 10.207066 4.164246 6.497774 47 H 6.759200 10.856043 14.510342 8.455912 9.719123 48 H 7.127218 10.028924 12.480155 6.406679 8.643155 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619681 11.135582 13.275926 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591471 1.545994 13 C 4.679385 3.327900 4.134499 11.881994 1.529524 14 C 2.976087 5.405382 6.876974 10.040332 2.541309 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484114 3.634068 4.472935 12.254991 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426150 19 C 6.871680 5.021772 4.692793 14.276932 3.859007 20 C 6.819274 4.605892 4.897918 13.599459 3.841158 21 C 6.169118 2.211219 1.324735 12.714517 3.513282 22 C 2.318429 6.444455 7.930315 7.766711 4.747157 23 C 7.395596 5.195046 4.981768 14.530048 4.325591 24 C 2.451993 6.931053 8.879273 5.400050 5.563462 25 C 6.589833 1.328040 1.355423 12.326842 4.068480 26 C 3.742156 7.996951 9.859453 4.835612 6.806832 27 C 2.835486 6.962525 9.083664 4.836941 5.711502 28 C 4.878230 8.938110 10.892122 3.515160 7.933164 29 C 4.220057 8.021824 10.192474 3.515362 7.011797 30 C 5.078022 8.957040 11.053332 2.593033 8.031029 31 C 6.468525 10.128965 12.255573 1.169291 9.356527 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635442 2.160940 34 H 4.053850 3.308713 3.924474 11.180993 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022579 5.496111 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844709 2.038049 4.126839 9.888476 1.933413 39 H 5.241817 3.565570 4.840799 11.544955 2.714131 40 H 7.613263 5.831114 5.189057 15.121822 4.720515 41 H 7.551185 5.205934 5.525510 13.997120 4.713092 42 H 6.470544 3.238572 2.155399 13.265286 3.897932 43 H 3.361379 7.264344 8.651087 7.726496 5.755019 44 H 7.319445 2.102247 2.148005 12.589148 4.909543 45 H 4.100724 8.255824 9.950414 5.638981 7.042294 46 H 2.457602 6.352091 8.514436 5.656302 4.991693 47 H 5.844515 9.815849 11.702739 3.496020 8.886747 48 H 4.851997 8.294300 10.526048 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651968 6.153350 21 C 4.798407 2.532521 3.406628 5.984234 5.406084 22 C 3.907445 4.479522 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681895 8.310134 6.608632 4.722099 27 C 5.223539 6.024159 7.124954 5.282936 4.129372 28 C 7.354531 7.856883 9.433623 7.668509 5.972019 29 C 6.587099 7.303740 8.403613 6.555107 5.513702 30 C 7.547082 8.138801 9.484078 7.653672 6.311991 31 C 8.918645 9.476171 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110166 33 H 2.852355 1.093835 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585315 4.907082 40 H 5.174514 5.056615 3.427929 5.639415 6.491372 41 H 5.617772 5.720846 3.426245 5.351355 7.005323 42 H 4.940577 2.866758 3.709311 6.205278 5.546318 43 H 4.943032 5.331657 7.141329 5.843194 3.496206 44 H 6.457935 4.455186 4.811632 7.233168 7.034611 45 H 6.338191 6.753943 8.535219 6.950274 4.843799 46 H 4.576507 5.518797 6.321876 4.472743 3.728925 47 H 8.292500 8.711051 10.397973 8.663970 6.866719 48 H 7.056636 7.811200 8.691443 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132818 6.915237 4.112018 4.747397 22 C 6.644242 7.238612 1.376670 8.005042 8.517013 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937635 7.779129 1.463986 9.284299 9.147339 25 C 4.561354 4.133158 7.410139 5.151623 4.764446 26 C 9.121610 9.109674 2.503674 10.488017 10.479495 27 C 8.189524 7.618625 2.481668 9.477545 8.978175 28 C 10.332904 10.122516 3.772717 11.688856 11.501402 29 C 9.516757 8.798196 3.758762 10.787560 10.145735 30 C 10.519778 9.991708 4.270894 11.834503 11.358794 31 C 11.868972 11.216734 5.694624 13.168425 12.572306 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953701 4.202042 4.712421 4.239625 5.204925 35 H 4.546918 3.780459 4.080559 5.564569 4.938328 36 H 3.360266 2.960921 5.333394 4.143556 3.810360 37 H 4.562564 4.593469 4.286898 5.526245 5.547662 38 H 3.975307 2.859802 4.931767 5.023495 4.171705 39 H 3.352227 1.084794 6.559273 3.870277 2.149071 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304542 4.625573 7.149604 3.949610 5.126898 43 H 7.556701 8.270394 2.221127 8.909116 9.537269 44 H 5.442337 4.662470 8.145649 5.907555 5.177380 45 H 9.206430 9.464174 2.733837 10.581693 10.814138 46 H 7.460305 6.697841 2.672942 8.696705 8.036804 47 H 11.246463 11.135025 4.648315 12.614023 12.515303 48 H 9.887339 8.919508 4.628504 11.099325 10.227212 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715849 8.826914 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234159 0.000000 26 C 8.981403 3.011713 11.080041 1.404341 9.261851 27 C 8.359425 3.777737 9.799747 1.403848 8.266759 28 C 10.103772 4.394477 12.196942 2.426249 10.189299 29 C 9.553239 4.954470 11.041513 2.426297 9.290095 30 C 10.372547 5.211439 12.188592 2.807018 10.209947 31 C 11.645189 6.610796 13.462794 4.230760 11.347717 32 H 4.770001 4.221318 4.859739 5.680579 5.927198 33 H 3.262626 3.774059 6.107615 4.757476 3.892978 34 H 2.650980 4.422581 5.192514 6.020994 4.134866 35 H 6.310531 4.895822 5.697985 4.861719 6.502512 36 H 5.952619 5.809977 4.304385 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586284 5.068580 5.674461 3.229594 39 H 4.618485 7.203053 3.374069 7.385817 4.196534 40 H 4.577167 8.523345 2.162685 10.010632 5.859954 41 H 5.573528 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861782 4.813633 8.359141 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844126 1.080972 45 H 8.996192 2.704568 11.294481 2.164001 9.484771 46 H 7.834357 4.049564 8.919990 2.147520 7.655903 47 H 10.903339 5.051731 13.173586 3.409847 11.039523 48 H 9.984790 5.899787 11.222013 3.410148 9.529528 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069458 7.515550 8.390461 33 H 5.741062 5.209337 6.884893 6.446818 7.200031 34 H 6.968989 6.610290 8.231660 7.929723 8.666338 35 H 6.237943 4.591992 7.165651 5.782387 6.978711 36 H 7.689029 6.282067 8.735392 7.520615 8.669845 37 H 6.525645 5.380224 7.588824 6.625051 7.640022 38 H 6.927717 5.477789 7.828268 6.573600 7.680972 39 H 8.745039 7.051314 9.651849 8.141085 9.390684 40 H 11.157760 10.306813 12.405430 11.642963 12.637150 41 H 11.167967 9.505739 12.116072 10.595914 11.863547 42 H 9.267097 8.844341 10.465033 10.091685 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871566 8.744928 10.700538 9.666191 10.613161 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525656 3.316513 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517160 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555720 3.492005 3.459659 39 H 10.549100 4.303485 4.500032 4.654179 3.452649 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014382 5.802453 6.568517 6.208113 5.489295 42 H 12.167159 4.674464 3.657795 2.545815 6.692553 43 H 6.610311 5.158102 4.583007 5.177585 5.960976 44 H 11.668120 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825703 6.881527 6.736957 46 H 4.595249 5.571590 4.830424 6.194139 3.668963 47 H 2.673512 8.947458 7.715794 9.021612 8.206356 48 H 2.673172 8.046935 7.012829 8.528806 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639253 2.387841 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724705 2.500612 4.299698 42 H 6.162540 6.978821 4.552290 5.275180 4.177122 43 H 6.856770 5.698230 6.559154 8.254743 9.361435 44 H 7.136285 8.290829 3.751838 4.565413 6.644435 45 H 8.031276 6.813739 7.362315 9.210994 11.165104 46 H 5.407508 4.681464 4.687162 6.078934 9.574621 47 H 9.740697 8.542522 8.813430 10.690442 13.293835 48 H 7.737331 6.977527 6.755384 8.162065 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422132 7.509672 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576962 9.168725 2.217595 10.168292 0.000000 46 H 8.515173 8.369232 4.798170 8.110252 4.296964 47 H 13.152769 11.223702 4.673011 11.555617 2.455545 48 H 10.572272 10.600295 6.336224 9.806966 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831693337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1275 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1275 577. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 1 cycles NFock= 1 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 -0.000000547 -0.000004509 -0.000001927 2 9 -0.000000395 -0.000003214 -0.000002384 3 9 0.000000348 0.000002250 -0.000003314 4 8 0.000000275 0.000002031 0.000000711 5 7 -0.000000195 -0.000001662 0.000002996 6 7 0.000000081 -0.000000311 -0.000001232 7 7 -0.000000153 0.000000372 0.000004473 8 7 -0.000000345 -0.000001638 0.000005018 9 7 0.000000075 0.000003269 0.000003667 10 6 -0.000000095 0.000000098 -0.000000506 11 6 -0.000000191 -0.000000505 -0.000002745 12 6 -0.000000348 -0.000002015 0.000001259 13 6 0.000000066 0.000000694 -0.000001393 14 6 0.000000329 0.000001623 -0.000004204 15 6 0.000000142 -0.000001409 -0.000002014 16 6 0.000000109 -0.000000893 -0.000002401 17 6 0.000000499 0.000002871 -0.000000823 18 6 -0.000000783 -0.000001784 -0.000000721 19 6 -0.000000080 -0.000000542 -0.000002842 20 6 0.000000719 0.000003507 -0.000001660 21 6 -0.000000608 -0.000002688 0.000003532 22 6 -0.000000617 -0.000004052 -0.000000924 23 6 0.000000319 0.000001779 -0.000002736 24 6 -0.000000272 -0.000000674 0.000000131 25 6 -0.000000075 0.000000067 0.000005696 26 6 0.000000113 -0.000001935 0.000001013 27 6 0.000000345 0.000001812 0.000000160 28 6 -0.000000016 -0.000000901 0.000001268 29 6 0.000000579 0.000002803 0.000001586 30 6 -0.000000010 0.000001388 0.000002024 31 6 0.000000570 0.000002554 0.000002668 32 1 -0.000000195 -0.000001865 -0.000003551 33 1 -0.000000326 -0.000002083 0.000002101 34 1 -0.000000548 -0.000003626 0.000000433 35 1 0.000000525 0.000002964 -0.000003213 36 1 0.000000489 0.000002328 -0.000004684 37 1 0.000000333 0.000001143 -0.000005731 38 1 0.000000273 0.000002097 0.000002241 39 1 0.000000578 0.000004193 -0.000000189 40 1 -0.000000213 -0.000001852 -0.000003652 41 1 0.000000791 0.000005209 -0.000001463 42 1 -0.000000713 -0.000004296 0.000002529 43 1 -0.000000769 -0.000005461 -0.000000807 44 1 0.000000029 0.000001378 0.000007019 45 1 -0.000000640 -0.000003887 0.000000619 46 1 0.000000372 0.000002786 0.000000220 47 1 -0.000000441 -0.000002054 0.000001999 48 1 0.000000613 0.000004641 0.000001749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007019 RMS 0.000002229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000066 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 20 106 Trust test= 0.00D+00 RLast= 4.38D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -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 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00108 0.00216 0.00285 0.00484 0.00543 Eigenvalues --- 0.00556 0.00998 0.01327 0.01473 0.01483 Eigenvalues --- 0.01524 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02112 0.02119 0.02129 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02287 0.02356 Eigenvalues --- 0.02383 0.02472 0.02895 0.03914 0.04118 Eigenvalues --- 0.04721 0.04936 0.05092 0.05484 0.05635 Eigenvalues --- 0.05678 0.05916 0.06320 0.06504 0.07074 Eigenvalues --- 0.07879 0.08249 0.08298 0.09310 0.12363 Eigenvalues --- 0.14647 0.15727 0.15763 0.15990 0.16001 Eigenvalues --- 0.16002 0.16006 0.16010 0.16014 0.16023 Eigenvalues --- 0.16067 0.16080 0.16156 0.16407 0.17385 Eigenvalues --- 0.17675 0.19452 0.19673 0.21181 0.21990 Eigenvalues --- 0.22588 0.23055 0.23412 0.23476 0.23839 Eigenvalues --- 0.24203 0.24332 0.24709 0.24951 0.24999 Eigenvalues --- 0.25129 0.25292 0.25814 0.26037 0.27181 Eigenvalues --- 0.27684 0.29062 0.29564 0.30484 0.31160 Eigenvalues --- 0.32326 0.33204 0.33855 0.34360 0.34419 Eigenvalues --- 0.34511 0.34547 0.34691 0.34836 0.35369 Eigenvalues --- 0.35384 0.35490 0.35518 0.35576 0.35656 Eigenvalues --- 0.35705 0.35831 0.36053 0.36146 0.36763 Eigenvalues --- 0.37082 0.41733 0.42130 0.42448 0.43207 Eigenvalues --- 0.43380 0.44135 0.45245 0.45336 0.45909 Eigenvalues --- 0.46772 0.47038 0.47293 0.47398 0.47783 Eigenvalues --- 0.47933 0.48368 0.49769 0.50507 0.51268 Eigenvalues --- 0.52203 0.53646 0.54619 0.55662 0.59287 Eigenvalues --- 0.62903 0.63199 1.22948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.48825146D-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= 1.08203641D-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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 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0.00000 0.00000 -0.00111 D103 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.625729D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756763 -1.463330 2.590226 2 9 0 -3.559239 -1.032240 1.725579 3 9 0 -6.951383 -0.992169 -1.509293 4 8 0 -0.808941 0.390010 -1.203140 5 7 0 -2.248181 1.997368 0.860094 6 7 0 1.598801 -1.026099 0.197812 7 7 0 -2.025976 2.787793 -0.225279 8 7 0 -3.928462 3.412571 0.843223 9 7 0 8.788622 0.601332 -1.730262 10 6 0 -1.522583 -0.148613 -0.111013 11 6 0 -0.843423 -1.504851 0.246836 12 6 0 -1.420195 0.829670 1.081705 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413166 -0.975006 15 6 0 0.514968 -1.314128 0.856841 16 6 0 -3.938974 -0.816877 0.439990 17 6 0 -3.441781 -0.172459 -1.786961 18 6 0 2.686995 -0.897976 1.032973 19 6 0 -5.272552 -1.026811 0.130727 20 6 0 -4.769494 -0.370994 -2.151260 21 6 0 -3.388889 2.375586 1.466478 22 6 0 2.413390 -1.098332 2.367222 23 6 0 -5.663612 -0.796058 -1.180327 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179610 26 6 0 5.137470 -0.439745 1.264464 27 6 0 4.124787 -0.398458 -0.927107 28 6 0 6.368050 -0.137401 0.709297 29 6 0 5.351209 -0.096003 -1.494299 30 6 0 6.486146 0.037159 -0.679485 31 6 0 7.750335 0.347188 -1.256330 32 1 0 -1.484368 -1.973050 1.002717 33 1 0 -0.378956 1.148512 1.184844 34 1 0 -1.743004 0.371847 2.017647 35 1 0 -0.114835 -1.967039 -1.734301 36 1 0 -1.749478 -2.572391 -1.408160 37 1 0 -0.344341 -3.385411 -0.699410 38 1 0 -1.062429 1.327940 -1.271244 39 1 0 -2.720114 0.155199 -2.527648 40 1 0 -5.976213 -1.355164 0.885318 41 1 0 -5.111548 -0.201556 -3.165478 42 1 0 -3.769937 1.876586 2.347006 43 1 0 3.086806 -1.061545 3.211689 44 1 0 -3.185819 4.400341 -0.913683 45 1 0 5.065976 -0.571330 2.339734 46 1 0 3.243799 -0.501663 -1.551117 47 1 0 7.244015 -0.034502 1.340903 48 1 0 5.441022 0.039118 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422818 0.000000 3 F 8.743200 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055693 2.985288 0.000000 6 N 2.573683 5.379543 8.719002 3.124940 4.937534 7 N 5.808851 4.555151 6.340066 2.861249 1.360949 8 N 6.984107 4.546562 5.837303 4.801550 2.196913 9 N 9.350947 12.925984 15.822004 9.614350 11.422342 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908056 6.373884 2.405711 1.448513 13 C 4.961958 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128358 6.376086 2.812893 5.003904 15 C 1.756516 4.175324 7.838918 2.983344 4.312889 16 C 5.204936 1.357689 3.592358 3.735446 3.309870 17 C 6.201119 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285950 9.968466 4.345191 5.724410 19 C 6.526278 2.340731 2.347198 4.869333 4.338715 20 C 7.363042 4.114832 2.357673 4.142950 4.586328 21 C 5.760774 3.421905 5.734836 4.210167 1.346093 22 C 1.710956 6.007360 10.135956 5.034488 5.795260 23 C 7.475529 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673169 11.129758 5.174540 6.764822 25 C 6.932886 5.048413 6.174840 4.066599 2.089484 26 C 4.689986 8.729056 12.415283 6.491330 7.787867 27 C 4.984894 8.153691 11.107339 5.003954 7.039091 28 C 6.064860 10.019213 13.529969 7.446125 8.878030 29 C 6.297766 9.520516 12.335197 6.186148 8.226548 30 C 6.765228 10.384494 13.502417 7.322364 9.083017 31 C 8.184376 11.777141 14.764768 8.559548 10.352423 32 H 2.793325 2.390135 6.095947 3.302433 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153499 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970769 6.909370 2.513881 5.196015 36 H 4.847509 3.932890 5.437568 3.114878 5.126049 37 H 3.965921 4.664071 7.073650 3.837109 5.918696 38 H 5.100156 4.559107 6.333983 0.973964 2.529178 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946320 2.579163 2.610916 5.840204 5.013813 41 H 8.316085 5.198283 2.598656 4.765831 5.407343 42 H 5.630737 2.981918 5.763887 4.856021 2.131018 43 H 2.444739 6.810234 11.093138 6.064204 6.583999 44 H 7.886948 6.051287 6.604043 4.670769 3.130451 45 H 4.407690 8.659328 12.625728 6.927538 7.892049 46 H 4.925533 7.569649 10.207060 4.164238 6.497764 47 H 6.759201 10.856047 14.510343 8.455913 9.719129 48 H 7.127218 10.028922 12.480149 6.406672 8.643146 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135579 13.275922 0.000000 10 C 3.257053 2.981433 4.402369 10.464480 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652326 2.430931 3.608276 10.591470 1.545994 13 C 4.679384 3.327899 4.134501 11.881992 1.529523 14 C 2.976087 5.405381 6.876975 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248640 12.988957 2.566929 17 C 5.484112 3.634067 4.472937 12.254987 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426149 19 C 6.871680 5.021773 4.692796 14.276930 3.859007 20 C 6.819272 4.605891 4.897921 13.599454 3.841157 21 C 6.169119 2.211219 1.324735 12.714516 3.513283 22 C 2.318429 6.444456 7.930316 7.766712 4.747157 23 C 7.395595 5.195045 4.981772 14.530045 4.325591 24 C 2.451993 6.931052 8.879272 5.400050 5.563462 25 C 6.589832 1.328039 1.355423 12.326838 4.068480 26 C 3.742156 7.996955 9.859457 4.835612 6.806835 27 C 2.835486 6.962518 9.083658 4.836941 5.711499 28 C 4.878231 8.938113 10.892125 3.515159 7.933166 29 C 4.220057 8.021817 10.192468 3.515361 7.011794 30 C 5.078022 8.957037 11.053330 2.593033 8.031028 31 C 6.468525 10.128962 12.255570 1.169291 9.356525 32 H 3.324232 4.946408 5.916414 10.937593 2.137856 33 H 3.100756 2.718155 4.223939 9.635442 2.160940 34 H 4.053851 3.308714 3.924474 11.180994 2.202421 35 H 2.748632 5.342101 7.080084 9.266503 2.814870 36 H 4.022578 5.496111 6.755477 11.010350 2.758400 37 H 3.185461 6.415696 7.838252 10.018373 3.494471 38 H 3.844707 2.038048 4.126839 9.888471 1.933413 39 H 5.241815 3.565569 4.840800 11.544950 2.714131 40 H 7.613263 5.831114 5.189061 15.121821 4.720515 41 H 7.551183 5.205933 5.525513 13.997114 4.713091 42 H 6.470545 3.238572 2.155399 13.265285 3.897934 43 H 3.361379 7.264344 8.651088 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589142 4.909543 45 H 4.100725 8.255833 9.950423 5.638980 7.042298 46 H 2.457601 6.352078 8.514424 5.656302 4.991687 47 H 5.844516 9.815855 11.702745 3.496020 8.886750 48 H 4.851997 8.294288 10.526037 3.496104 7.386421 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849723 5.839964 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798408 2.532521 3.406630 5.984236 5.406085 22 C 3.907445 4.479523 6.147689 4.791784 2.435534 23 C 5.076751 5.076058 2.796134 5.168725 6.526355 24 C 4.931253 5.629302 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159635 6.681900 8.310135 6.608631 4.722099 27 C 5.223539 6.024156 7.124951 5.282937 4.129372 28 C 7.354531 7.856887 9.433624 7.668508 5.972020 29 C 6.587098 7.303737 8.403610 6.555108 5.513702 30 C 7.547082 8.138802 9.484077 7.653671 6.311991 31 C 8.918645 9.476171 10.789511 8.949958 7.718548 32 H 1.096073 2.804567 2.641999 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047692 35 H 2.160871 4.177970 3.507358 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765090 3.741317 39 H 3.738382 3.895141 2.130899 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639414 6.491373 41 H 5.617772 5.720846 3.426245 5.351354 7.005323 42 H 4.940578 2.866759 3.709314 6.205280 5.546320 43 H 4.943032 5.331659 7.141330 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338192 6.753951 8.535223 6.950272 4.843799 46 H 4.576506 5.518790 6.321870 4.472746 3.728925 47 H 8.292500 8.711057 10.397975 8.663968 6.866719 48 H 7.056636 7.811195 8.691438 6.854519 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652945 6.785300 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125040 2.427062 0.000000 21 C 3.398249 4.132820 6.915238 4.112022 4.747400 22 C 6.644243 7.238612 1.376670 8.005044 8.517014 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937635 7.779127 1.463986 9.284299 9.147337 25 C 4.561355 4.133158 7.410138 5.151625 4.764447 26 C 9.121612 9.109675 2.503675 10.488019 10.479495 27 C 8.189522 7.618620 2.481669 9.477543 8.978170 28 C 10.332906 10.122515 3.772718 11.688858 11.501401 29 C 9.516755 8.798191 3.758763 10.787558 10.145730 30 C 10.519778 9.991705 4.270894 11.834502 11.358791 31 C 11.868971 11.216731 5.694624 13.168423 12.572302 32 H 2.771008 3.854335 4.307780 4.000759 4.827650 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953701 4.202042 4.712423 4.239625 5.204924 35 H 4.546917 3.780458 4.080558 5.564567 4.938326 36 H 3.360265 2.960921 5.333394 4.143555 3.810360 37 H 4.562563 4.593470 4.286896 5.526245 5.547662 38 H 3.975308 2.859803 4.931765 5.023495 4.171706 39 H 3.352227 1.084794 6.559271 3.870277 2.149070 40 H 2.153697 3.868231 8.676520 1.082756 3.412560 41 H 3.840957 2.165474 8.884215 3.401755 1.083674 42 H 3.304547 4.625576 7.149605 3.949615 5.126902 43 H 7.556703 8.270394 2.221127 8.909118 9.537270 44 H 5.442337 4.662470 8.145648 5.907556 5.177380 45 H 9.206435 9.464176 2.733838 10.581698 10.814140 46 H 7.460301 6.697834 2.672942 8.696701 8.036797 47 H 11.246466 11.135026 4.648316 12.614026 12.515303 48 H 9.887336 8.919501 4.628505 11.099321 10.227205 21 22 23 24 25 21 C 0.000000 22 C 6.822456 0.000000 23 C 4.715852 8.826916 0.000000 24 C 8.015677 2.532543 9.799257 0.000000 25 C 2.087027 7.661840 5.218808 8.234157 0.000000 26 C 8.981408 3.011714 11.080042 1.404342 9.261855 27 C 8.359420 3.777738 9.799743 1.403848 8.266751 28 C 10.103776 4.394478 12.196942 2.426249 10.189302 29 C 9.553233 4.954471 11.041509 2.426297 9.290087 30 C 10.372546 5.211439 12.188589 2.807018 10.209944 31 C 11.645187 6.610796 13.462791 4.230760 11.347714 32 H 4.770002 4.221318 4.859740 5.680580 5.927198 33 H 3.262626 3.774059 6.107616 4.757477 3.892979 34 H 2.650980 4.422583 5.192514 6.020996 4.134867 35 H 6.310532 4.895821 5.697983 4.861719 6.502511 36 H 5.952621 5.809977 4.304384 6.361606 6.444822 37 H 6.866545 4.715935 5.935544 5.297395 7.529011 38 H 3.742339 5.586283 5.068581 5.674459 3.229594 39 H 4.618487 7.203052 3.374069 7.385814 4.196534 40 H 4.577171 8.523347 2.162685 10.010633 5.859956 41 H 5.573530 9.382946 2.144536 9.808623 5.262129 42 H 1.081447 6.861784 4.813637 8.359142 3.148170 43 H 7.536197 1.080725 9.794391 2.938618 8.438114 44 H 3.131458 8.505932 5.763082 8.844124 1.080972 45 H 8.996201 2.704569 11.294485 2.164001 9.484781 46 H 7.834347 4.049565 8.919985 2.147520 7.655890 47 H 10.903346 5.051732 13.173587 3.409847 11.039529 48 H 9.984781 5.899787 11.222007 3.410148 9.529516 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802079 6.137278 8.069459 7.515551 8.390461 33 H 5.741067 5.209334 6.884897 6.446815 7.200032 34 H 6.968994 6.610289 8.231665 7.929723 8.666340 35 H 6.237942 4.591993 7.165650 5.782387 6.978710 36 H 7.689028 6.282068 8.735391 7.520616 8.669845 37 H 6.525642 5.380227 7.588822 6.625054 7.640022 38 H 6.927718 5.477782 7.828268 6.573593 7.680969 39 H 8.745038 7.051308 9.651847 8.141079 9.390680 40 H 11.157763 10.306812 12.405432 11.642961 12.637150 41 H 11.167967 9.505733 12.116070 10.595908 11.863543 42 H 9.267102 8.844338 10.465037 10.091681 10.850363 43 H 2.895435 4.318185 4.228779 5.310943 5.282414 44 H 9.871570 8.744919 10.700541 9.666182 10.613157 45 H 1.085648 3.404111 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873384 2.146849 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525657 3.316512 0.000000 34 H 10.042062 2.568174 1.776905 0.000000 35 H 8.212490 3.060543 4.277596 4.711522 0.000000 36 H 9.939488 2.498364 4.737839 4.517160 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867181 4.030567 2.555720 3.492005 3.459659 39 H 10.549095 4.303486 4.500032 4.654179 3.452648 40 H 13.996527 4.535663 6.139005 4.710074 6.449228 41 H 13.014376 5.802455 6.568517 6.208113 5.489293 42 H 12.167158 4.674467 3.657795 2.545815 6.692555 43 H 6.610311 5.158103 4.583007 5.177587 5.960976 44 H 11.668115 6.869326 4.780867 5.186826 7.116733 45 H 4.580516 6.830771 5.825711 6.881535 6.736955 46 H 4.595249 5.571590 4.830416 6.194134 3.668965 47 H 2.673512 8.947458 7.715800 9.021619 8.206354 48 H 2.673172 8.046935 7.012824 8.528803 5.965375 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962747 4.801908 0.000000 39 H 3.104051 4.639254 2.387842 0.000000 40 H 4.960542 6.192838 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724705 2.500611 4.299698 42 H 6.162542 6.978823 4.552290 5.275182 4.177128 43 H 6.856770 5.698229 6.559152 8.254742 9.361438 44 H 7.136285 8.290829 3.751837 4.565412 6.644436 45 H 8.031274 6.813734 7.362319 9.210996 11.165109 46 H 5.407510 4.681470 4.687150 6.078926 9.574617 47 H 9.740695 8.542518 8.813432 10.690442 13.293838 48 H 7.737333 6.977532 6.755374 8.162057 12.009005 41 42 43 44 45 41 H 0.000000 42 H 6.042026 0.000000 43 H 10.422132 7.509675 0.000000 44 H 5.473250 4.164447 9.284218 0.000000 45 H 11.576963 9.168735 2.217596 10.168301 0.000000 46 H 8.515166 8.369225 4.798170 8.110238 4.296964 47 H 13.152768 11.223709 4.673012 11.555623 2.455545 48 H 10.572264 10.600288 6.336224 9.806952 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935856 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4830691521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3239 562. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2286 2045. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000657 -0.000004471 -0.000002311 2 9 -0.000000417 -0.000003166 -0.000002555 3 9 0.000000470 0.000002272 -0.000003297 4 8 0.000000280 0.000001989 0.000000635 5 7 -0.000000402 -0.000001608 0.000003161 6 7 -0.000000114 -0.000000315 -0.000001055 7 7 -0.000000022 0.000000202 0.000004530 8 7 -0.000000412 -0.000001680 0.000005137 9 7 0.000000606 0.000003402 0.000003412 10 6 0.000000098 0.000000061 -0.000000388 11 6 0.000000090 -0.000000485 -0.000002520 12 6 -0.000000297 -0.000001976 0.000001291 13 6 0.000000182 0.000000655 -0.000001144 14 6 0.000000365 0.000001613 -0.000004139 15 6 -0.000000405 -0.000001554 -0.000001927 16 6 -0.000000208 -0.000001023 -0.000002157 17 6 0.000000449 0.000002913 -0.000001058 18 6 0.000000145 -0.000001651 -0.000000645 19 6 0.000000030 -0.000000475 -0.000002998 20 6 0.000000440 0.000003451 -0.000001676 21 6 -0.000000415 -0.000002744 0.000003373 22 6 -0.000000535 -0.000004010 -0.000001149 23 6 0.000000352 0.000001740 -0.000002543 24 6 0.000000017 -0.000000635 0.000000302 25 6 -0.000000177 0.000000168 0.000005689 26 6 -0.000000546 -0.000002029 0.000000625 27 6 0.000000172 0.000001713 0.000000835 28 6 -0.000000314 -0.000001030 0.000001809 29 6 0.000000245 0.000002780 0.000001308 30 6 0.000000267 0.000001453 0.000001918 31 6 0.000000169 0.000002451 0.000002866 32 1 -0.000000163 -0.000001814 -0.000003637 33 1 -0.000000402 -0.000002112 0.000002093 34 1 -0.000000542 -0.000003576 0.000000355 35 1 0.000000523 0.000002956 -0.000003246 36 1 0.000000452 0.000002317 -0.000004713 37 1 0.000000312 0.000001172 -0.000005760 38 1 0.000000247 0.000002126 0.000002223 39 1 0.000000668 0.000004235 -0.000000265 40 1 -0.000000147 -0.000001825 -0.000003707 41 1 0.000000823 0.000005219 -0.000001469 42 1 -0.000000684 -0.000004253 0.000002440 43 1 -0.000000784 -0.000005453 -0.000000858 44 1 0.000000027 0.000001414 0.000006991 45 1 -0.000000571 -0.000003844 0.000000445 46 1 0.000000430 0.000002795 0.000000149 47 1 -0.000000312 -0.000002024 0.000002025 48 1 0.000000667 0.000004658 0.000001608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006991 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000045 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 20 107 DE= 5.73D-11 DEPred=-1.63D-12 R=-3.52D+01 Trust test=-3.52D+01 RLast= 1.59D-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 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -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 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00107 0.00217 0.00286 0.00486 0.00545 Eigenvalues --- 0.00561 0.00998 0.01328 0.01473 0.01483 Eigenvalues --- 0.01526 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02111 0.02119 0.02130 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02287 0.02360 Eigenvalues --- 0.02381 0.02472 0.02902 0.03916 0.04122 Eigenvalues --- 0.04723 0.04936 0.05097 0.05484 0.05635 Eigenvalues --- 0.05678 0.05915 0.06321 0.06510 0.07072 Eigenvalues --- 0.07875 0.08241 0.08296 0.09309 0.12353 Eigenvalues --- 0.14634 0.15731 0.15767 0.15990 0.16000 Eigenvalues --- 0.16002 0.16005 0.16010 0.16012 0.16027 Eigenvalues --- 0.16068 0.16079 0.16154 0.16411 0.17387 Eigenvalues --- 0.17669 0.19453 0.19689 0.21219 0.21982 Eigenvalues --- 0.22590 0.23043 0.23411 0.23478 0.23848 Eigenvalues --- 0.24200 0.24336 0.24722 0.24950 0.25001 Eigenvalues --- 0.25157 0.25293 0.25806 0.26028 0.27185 Eigenvalues --- 0.27710 0.29011 0.29587 0.30514 0.31155 Eigenvalues --- 0.32332 0.33233 0.33859 0.34345 0.34421 Eigenvalues --- 0.34509 0.34545 0.34697 0.34834 0.35365 Eigenvalues --- 0.35385 0.35483 0.35515 0.35578 0.35658 Eigenvalues --- 0.35700 0.35824 0.36036 0.36147 0.36810 Eigenvalues --- 0.37095 0.41711 0.42074 0.42458 0.43265 Eigenvalues --- 0.43377 0.44132 0.45238 0.45391 0.45922 Eigenvalues --- 0.46775 0.47032 0.47293 0.47395 0.47786 Eigenvalues --- 0.47931 0.48333 0.49773 0.50557 0.51269 Eigenvalues --- 0.52219 0.53647 0.54604 0.55616 0.59259 Eigenvalues --- 0.62910 0.63183 1.22793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.24405377D-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= 1.07024397D-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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 -0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 -0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87597 -0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A25 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 0.00000 0.00000 -0.00000 -0.00000 2.14108 A28 2.11251 0.00000 0.00000 0.00000 0.00000 2.11251 A29 2.02955 -0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A40 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A41 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 A44 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 2.00094 -0.00000 0.00000 -0.00000 -0.00000 2.00094 A46 2.08128 0.00000 0.00000 0.00000 0.00000 2.08128 A47 2.20096 0.00000 0.00000 0.00000 0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 -0.00000 -0.00000 2.11310 A50 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A51 2.06670 -0.00000 0.00000 -0.00000 -0.00000 2.06670 A52 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A54 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 -0.00000 0.00000 -0.00000 -0.00000 2.13616 A56 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A57 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A58 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A59 2.25044 -0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A61 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 A62 2.13043 0.00000 0.00000 0.00000 0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A65 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 -0.00000 0.00000 0.00000 0.00000 2.01609 A67 2.11531 0.00000 0.00000 -0.00000 -0.00000 2.11531 A68 2.15176 0.00000 0.00000 -0.00000 -0.00000 2.15176 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09723 A71 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A74 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A77 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A78 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A79 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A80 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A81 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A84 3.14171 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14211 -0.00000 0.00000 -0.00000 -0.00000 3.14211 D1 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D2 -3.12823 -0.00000 0.00000 0.00000 0.00000 -3.12823 D3 -0.00655 -0.00000 0.00000 0.00000 0.00000 -0.00655 D4 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 D5 -2.87460 -0.00000 0.00000 -0.00000 -0.00000 -2.87460 D6 -0.79951 -0.00000 0.00000 -0.00000 -0.00000 -0.79951 D7 1.32431 -0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.00385 0.00000 0.00000 -0.00000 -0.00000 3.00384 D9 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D10 -1.03696 -0.00000 0.00000 -0.00000 -0.00000 -1.03696 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0.00058 D121 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.368532D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559237 -1.032240 1.725579 3 9 0 -6.951384 -0.992168 -1.509289 4 8 0 -0.808942 0.390011 -1.203141 5 7 0 -2.248181 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025976 2.787795 -0.225277 8 7 0 -3.928464 3.412568 0.843226 9 7 0 8.788624 0.601331 -1.730259 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816877 0.439990 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026810 0.130729 20 6 0 -4.769496 -0.370993 -2.151258 21 6 0 -3.388889 2.375584 1.466479 22 6 0 2.413390 -1.098333 2.367220 23 6 0 -5.663613 -0.796056 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179607 26 6 0 5.137467 -0.439736 1.264465 27 6 0 4.124790 -0.398467 -0.927108 28 6 0 6.368048 -0.137393 0.709300 29 6 0 5.351212 -0.096013 -1.494300 30 6 0 6.486147 0.037158 -0.679484 31 6 0 7.750337 0.347187 -1.256327 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378955 1.148512 1.184843 34 1 0 -1.743001 0.371846 2.017646 35 1 0 -0.114835 -1.967037 -1.734304 36 1 0 -1.749478 -2.572389 -1.408164 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327941 -1.271246 39 1 0 -2.720117 0.155201 -2.527648 40 1 0 -5.976212 -1.355164 0.885320 41 1 0 -5.111551 -0.201554 -3.165476 42 1 0 -3.769937 1.876581 2.347006 43 1 0 3.086805 -1.061548 3.211687 44 1 0 -3.185821 4.400342 -0.913678 45 1 0 5.065971 -0.571313 2.339736 46 1 0 3.243804 -0.501678 -1.551120 47 1 0 7.244011 -0.034487 1.340907 48 1 0 5.441028 0.039102 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898924 3.412690 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937533 7 N 5.808851 4.555150 6.340066 2.861251 1.360949 8 N 6.984106 4.546559 5.837300 4.801550 2.196913 9 N 9.350947 12.925984 15.822008 9.614354 11.422343 10 C 3.771018 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376086 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309869 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285949 9.968466 4.345192 5.724410 19 C 6.526276 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760772 3.421902 5.734833 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034489 5.795260 23 C 7.475527 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174542 6.764822 25 C 6.932886 5.048412 6.174839 4.066599 2.089484 26 C 4.689985 8.729053 12.415282 6.491329 7.787862 27 C 4.984894 8.153692 11.107342 5.003959 7.039096 28 C 6.064859 10.019210 13.529968 7.446125 8.878026 29 C 6.297766 9.520517 12.335201 6.186154 8.226554 30 C 6.765227 10.384493 13.502420 7.322367 9.083018 31 C 8.184376 11.777141 14.764771 8.559551 10.352424 32 H 2.793324 2.390135 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909371 2.513881 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126048 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333983 0.973964 2.529179 39 H 6.395384 4.494895 4.500793 2.337101 3.884984 40 H 6.946318 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407344 42 H 5.630735 2.981913 5.763882 4.856020 2.131017 43 H 2.444739 6.810232 11.093136 6.064205 6.583998 44 H 7.886948 6.051286 6.604042 4.670770 3.130451 45 H 4.407689 8.659322 12.625725 6.927534 7.892039 46 H 4.925533 7.569652 10.207066 4.164247 6.497775 47 H 6.759200 10.856043 14.510342 8.455912 9.719122 48 H 7.127218 10.028924 12.480155 6.406680 8.643156 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619681 11.135582 13.275926 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835595 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591471 1.545994 13 C 4.679384 3.327900 4.134499 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040333 2.541310 15 C 1.300759 4.945013 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484114 3.634069 4.472935 12.254991 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426150 19 C 6.871680 5.021773 4.692793 14.276932 3.859007 20 C 6.819274 4.605892 4.897918 13.599458 3.841158 21 C 6.169118 2.211219 1.324735 12.714517 3.513282 22 C 2.318429 6.444456 7.930315 7.766711 4.747157 23 C 7.395596 5.195046 4.981769 14.530048 4.325591 24 C 2.451993 6.931052 8.879273 5.400050 5.563462 25 C 6.589833 1.328040 1.355423 12.326842 4.068480 26 C 3.742156 7.996950 9.859452 4.835612 6.806832 27 C 2.835486 6.962525 9.083665 4.836941 5.711502 28 C 4.878231 8.938109 10.892121 3.515160 7.933164 29 C 4.220057 8.021825 10.192475 3.515362 7.011797 30 C 5.078022 8.957039 11.053332 2.593033 8.031029 31 C 6.468525 10.128965 12.255573 1.169291 9.356527 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635442 2.160940 34 H 4.053850 3.308713 3.924474 11.180993 2.202421 35 H 2.748632 5.342102 7.080083 9.266505 2.814870 36 H 4.022579 5.496111 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844708 2.038049 4.126839 9.888475 1.933413 39 H 5.241817 3.565571 4.840799 11.544955 2.714131 40 H 7.613263 5.831114 5.189057 15.121822 4.720515 41 H 7.551185 5.205934 5.525511 13.997119 4.713092 42 H 6.470544 3.238572 2.155399 13.265286 3.897932 43 H 3.361379 7.264344 8.651088 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589147 4.909543 45 H 4.100724 8.255823 9.950413 5.638981 7.042293 46 H 2.457602 6.352092 8.514437 5.656302 4.991693 47 H 5.844515 9.815848 11.702738 3.496020 8.886747 48 H 4.851997 8.294301 10.526049 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500957 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931254 5.629301 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681895 8.310134 6.608633 4.722099 27 C 5.223539 6.024159 7.124955 5.282936 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972020 29 C 6.587099 7.303741 8.403613 6.555107 5.513702 30 C 7.547082 8.138801 9.484078 7.653672 6.311992 31 C 8.918645 9.476171 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585315 4.907082 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617772 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866758 3.709311 6.205278 5.546318 43 H 4.943032 5.331658 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233168 7.034610 45 H 6.338191 6.753942 8.535219 6.950275 4.843799 46 H 4.576507 5.518798 6.321876 4.472742 3.728925 47 H 8.292500 8.711051 10.397973 8.663970 6.866719 48 H 7.056636 7.811201 8.691443 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398246 4.132818 6.915237 4.112018 4.747397 22 C 6.644242 7.238612 1.376670 8.005042 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561354 4.133158 7.410139 5.151623 4.764446 26 C 9.121610 9.109674 2.503675 10.488017 10.479495 27 C 8.189524 7.618625 2.481668 9.477545 8.978175 28 C 10.332904 10.122515 3.772718 11.688856 11.501402 29 C 9.516757 8.798196 3.758763 10.787560 10.145735 30 C 10.519778 9.991708 4.270894 11.834503 11.358794 31 C 11.868972 11.216734 5.694624 13.168425 12.572306 32 H 2.771008 3.854334 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953702 4.202042 4.712420 4.239625 5.204925 35 H 4.546918 3.780459 4.080559 5.564568 4.938327 36 H 3.360266 2.960921 5.333394 4.143556 3.810360 37 H 4.562563 4.593469 4.286897 5.526245 5.547662 38 H 3.975307 2.859803 4.931767 5.023495 4.171706 39 H 3.352227 1.084794 6.559273 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304542 4.625574 7.149604 3.949610 5.126899 43 H 7.556701 8.270394 2.221127 8.909116 9.537270 44 H 5.442337 4.662471 8.145649 5.907555 5.177380 45 H 9.206430 9.464173 2.733837 10.581693 10.814137 46 H 7.460306 6.697841 2.672942 8.696706 8.036804 47 H 11.246463 11.135025 4.648315 12.614023 12.515303 48 H 9.887340 8.919508 4.628504 11.099326 10.227212 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715849 8.826915 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234158 0.000000 26 C 8.981403 3.011713 11.080041 1.404342 9.261850 27 C 8.359426 3.777738 9.799747 1.403848 8.266760 28 C 10.103772 4.394477 12.196942 2.426249 10.189299 29 C 9.553239 4.954471 11.041513 2.426297 9.290096 30 C 10.372547 5.211439 12.188592 2.807018 10.209947 31 C 11.645189 6.610796 13.462794 4.230760 11.347717 32 H 4.770000 4.221318 4.859739 5.680580 5.927198 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422581 5.192514 6.020994 4.134866 35 H 6.310531 4.895822 5.697985 4.861720 6.502512 36 H 5.952619 5.809977 4.304384 6.361607 6.444821 37 H 6.866543 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586284 5.068580 5.674461 3.229594 39 H 4.618486 7.203053 3.374069 7.385816 4.196534 40 H 4.577167 8.523345 2.162685 10.010632 5.859954 41 H 5.573528 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861782 4.813633 8.359141 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438115 44 H 3.131458 8.505932 5.763081 8.844125 1.080972 45 H 8.996191 2.704569 11.294481 2.164001 9.484770 46 H 7.834358 4.049564 8.919990 2.147520 7.655904 47 H 10.903338 5.051731 13.173586 3.409847 11.039522 48 H 9.984791 5.899787 11.222013 3.410148 9.529529 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741062 5.209338 6.884892 6.446818 7.200031 34 H 6.968988 6.610290 8.231659 7.929724 8.666338 35 H 6.237944 4.591993 7.165652 5.782387 6.978711 36 H 7.689029 6.282068 8.735392 7.520615 8.669846 37 H 6.525645 5.380224 7.588825 6.625051 7.640022 38 H 6.927716 5.477789 7.828268 6.573600 7.680972 39 H 8.745039 7.051314 9.651848 8.141085 9.390684 40 H 11.157761 10.306813 12.405430 11.642963 12.637150 41 H 11.167967 9.505739 12.116072 10.595914 11.863547 42 H 9.267096 8.844342 10.465033 10.091686 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871565 8.744929 10.700537 9.666192 10.613161 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146531 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525656 3.316513 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711521 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555720 3.492005 3.459659 39 H 10.549100 4.303485 4.500032 4.654180 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014381 5.802453 6.568517 6.208113 5.489295 42 H 12.167159 4.674464 3.657795 2.545815 6.692553 43 H 6.610311 5.158103 4.583008 5.177585 5.960976 44 H 11.668120 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825702 6.881526 6.736957 46 H 4.595249 5.571590 4.830425 6.194139 3.668963 47 H 2.673512 8.947458 7.715793 9.021612 8.206357 48 H 2.673172 8.046935 7.012830 8.528807 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639253 2.387842 0.000000 40 H 4.960543 6.192839 5.999589 4.952950 0.000000 41 H 4.473537 6.240568 4.724705 2.500611 4.299698 42 H 6.162540 6.978821 4.552290 5.275180 4.177122 43 H 6.856770 5.698229 6.559154 8.254743 9.361435 44 H 7.136285 8.290829 3.751838 4.565414 6.644435 45 H 8.031276 6.813740 7.362314 9.210994 11.165104 46 H 5.407508 4.681463 4.687163 6.078935 9.574621 47 H 9.740697 8.542523 8.813429 10.690442 13.293835 48 H 7.737331 6.977527 6.755385 8.162065 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509673 0.000000 44 H 5.473251 4.164447 9.284219 0.000000 45 H 11.576961 9.168724 2.217595 10.168290 0.000000 46 H 8.515173 8.369233 4.798170 8.110253 4.296964 47 H 13.152769 11.223701 4.673011 11.555616 2.455545 48 H 10.572272 10.600296 6.336224 9.806967 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831324597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1628 1464. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2906 1152. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 2 cycles NFock= 2 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 -0.000000702 -0.000004496 -0.000002299 2 9 -0.000000408 -0.000003173 -0.000002557 3 9 0.000000456 0.000002276 -0.000003305 4 8 0.000000274 0.000002019 0.000000688 5 7 -0.000000434 -0.000001698 0.000003266 6 7 -0.000000351 -0.000000399 -0.000001128 7 7 0.000000005 0.000000267 0.000004434 8 7 -0.000000273 -0.000001769 0.000005104 9 7 0.000000432 0.000003353 0.000003509 10 6 0.000000056 0.000000043 -0.000000424 11 6 0.000000194 -0.000000491 -0.000002456 12 6 -0.000000283 -0.000002021 0.000001257 13 6 0.000000118 0.000000666 -0.000001154 14 6 0.000000358 0.000001630 -0.000004150 15 6 -0.000000190 -0.000001477 -0.000001959 16 6 -0.000000159 -0.000000988 -0.000002220 17 6 0.000000496 0.000002923 -0.000000982 18 6 -0.000000039 -0.000001641 -0.000000779 19 6 0.000000067 -0.000000472 -0.000002975 20 6 0.000000481 0.000003460 -0.000001690 21 6 -0.000000479 -0.000002692 0.000003399 22 6 -0.000000612 -0.000004048 -0.000000949 23 6 0.000000293 0.000001717 -0.000002554 24 6 0.000000000 -0.000000637 0.000000243 25 6 -0.000000272 0.000000265 0.000005661 26 6 -0.000000340 -0.000001982 0.000000687 27 6 0.000000184 0.000001726 0.000000638 28 6 -0.000000277 -0.000001007 0.000001780 29 6 0.000000266 0.000002767 0.000001310 30 6 0.000000196 0.000001427 0.000002010 31 6 0.000000380 0.000002514 0.000002732 32 1 -0.000000159 -0.000001819 -0.000003647 33 1 -0.000000412 -0.000002092 0.000002086 34 1 -0.000000539 -0.000003583 0.000000368 35 1 0.000000508 0.000002940 -0.000003231 36 1 0.000000477 0.000002316 -0.000004708 37 1 0.000000311 0.000001168 -0.000005767 38 1 0.000000261 0.000002129 0.000002212 39 1 0.000000651 0.000004224 -0.000000244 40 1 -0.000000167 -0.000001832 -0.000003695 41 1 0.000000820 0.000005219 -0.000001479 42 1 -0.000000679 -0.000004249 0.000002450 43 1 -0.000000723 -0.000005454 -0.000000769 44 1 0.000000042 0.000001397 0.000006992 45 1 -0.000000582 -0.000003865 0.000000519 46 1 0.000000415 0.000002804 0.000000151 47 1 -0.000000331 -0.000002031 0.000001984 48 1 0.000000672 0.000004664 0.000001642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006992 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 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 20 108 Trust test= 0.00D+00 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -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 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00107 0.00218 0.00285 0.00486 0.00547 Eigenvalues --- 0.00567 0.00999 0.01328 0.01474 0.01482 Eigenvalues --- 0.01527 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02111 0.02119 0.02129 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02287 0.02356 Eigenvalues --- 0.02381 0.02472 0.02906 0.03916 0.04125 Eigenvalues --- 0.04724 0.04933 0.05098 0.05485 0.05635 Eigenvalues --- 0.05678 0.05915 0.06316 0.06517 0.07070 Eigenvalues --- 0.07867 0.08231 0.08292 0.09307 0.12356 Eigenvalues --- 0.14629 0.15730 0.15771 0.15991 0.15999 Eigenvalues --- 0.16002 0.16005 0.16010 0.16013 0.16027 Eigenvalues --- 0.16068 0.16079 0.16154 0.16415 0.17387 Eigenvalues --- 0.17664 0.19446 0.19676 0.21225 0.21984 Eigenvalues --- 0.22592 0.23027 0.23411 0.23486 0.23853 Eigenvalues --- 0.24205 0.24351 0.24719 0.24949 0.25001 Eigenvalues --- 0.25139 0.25297 0.25817 0.26021 0.27159 Eigenvalues --- 0.27717 0.29015 0.29615 0.30556 0.31158 Eigenvalues --- 0.32266 0.33309 0.33856 0.34339 0.34427 Eigenvalues --- 0.34508 0.34546 0.34705 0.34834 0.35367 Eigenvalues --- 0.35387 0.35486 0.35515 0.35581 0.35659 Eigenvalues --- 0.35688 0.35832 0.36055 0.36148 0.36840 Eigenvalues --- 0.37077 0.41713 0.42082 0.42425 0.43223 Eigenvalues --- 0.43333 0.44144 0.45239 0.45384 0.45966 Eigenvalues --- 0.46775 0.47033 0.47297 0.47379 0.47789 Eigenvalues --- 0.47947 0.48334 0.49835 0.50581 0.51309 Eigenvalues --- 0.52225 0.53645 0.54577 0.55631 0.59259 Eigenvalues --- 0.62905 0.63228 1.22780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-8.96321994D-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= 1.07177776D-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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.981331D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756763 -1.463332 2.590224 2 9 0 -3.559239 -1.032240 1.725579 3 9 0 -6.951383 -0.992167 -1.509291 4 8 0 -0.808941 0.390010 -1.203140 5 7 0 -2.248181 1.997367 0.860094 6 7 0 1.598801 -1.026099 0.197811 7 7 0 -2.025976 2.787794 -0.225278 8 7 0 -3.928463 3.412569 0.843223 9 7 0 8.788623 0.601334 -1.730261 10 6 0 -1.522583 -0.148613 -0.111013 11 6 0 -0.843423 -1.504852 0.246836 12 6 0 -1.420194 0.829670 1.081705 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758664 -2.413166 -0.975007 15 6 0 0.514968 -1.314129 0.856840 16 6 0 -3.938974 -0.816877 0.439990 17 6 0 -3.441781 -0.172458 -1.786961 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272552 -1.026810 0.130728 20 6 0 -4.769494 -0.370993 -2.151259 21 6 0 -3.388889 2.375585 1.466478 22 6 0 2.413391 -1.098334 2.367221 23 6 0 -5.663612 -0.796056 -1.180326 24 6 0 3.994998 -0.576527 0.459340 25 6 0 -3.062772 3.616442 -0.179609 26 6 0 5.137468 -0.439741 1.264464 27 6 0 4.124788 -0.398462 -0.927108 28 6 0 6.368048 -0.137396 0.709298 29 6 0 5.351210 -0.096007 -1.494300 30 6 0 6.486146 0.037159 -0.679485 31 6 0 7.750335 0.347189 -1.256329 32 1 0 -1.484368 -1.973051 1.002716 33 1 0 -0.378956 1.148512 1.184844 34 1 0 -1.743002 0.371847 2.017647 35 1 0 -0.114835 -1.967039 -1.734302 36 1 0 -1.749478 -2.572390 -1.408161 37 1 0 -0.344342 -3.385411 -0.699411 38 1 0 -1.062430 1.327939 -1.271245 39 1 0 -2.720114 0.155200 -2.527648 40 1 0 -5.976212 -1.355163 0.885319 41 1 0 -5.111549 -0.201555 -3.165477 42 1 0 -3.769937 1.876584 2.347005 43 1 0 3.086806 -1.061548 3.211688 44 1 0 -3.185819 4.400341 -0.913681 45 1 0 5.065973 -0.571322 2.339734 46 1 0 3.243801 -0.501670 -1.551119 47 1 0 7.244013 -0.034494 1.340905 48 1 0 5.441024 0.039112 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422818 0.000000 3 F 8.743199 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898926 3.412690 6.055692 2.985288 0.000000 6 N 2.573682 5.379543 8.719002 3.124940 4.937533 7 N 5.808851 4.555150 6.340065 2.861250 1.360949 8 N 6.984108 4.546560 5.837300 4.801550 2.196913 9 N 9.350947 12.925984 15.822005 9.614351 11.422341 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837919 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908056 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139640 2.421379 2.835913 14 C 3.988680 4.128358 6.376086 2.812893 5.003904 15 C 1.756516 4.175324 7.838918 2.983344 4.312889 16 C 5.204935 1.357689 3.592358 3.735446 3.309869 17 C 6.201119 3.618143 3.614738 2.754825 3.624875 18 C 2.543710 6.285950 9.968466 4.345191 5.724410 19 C 6.526278 2.340731 2.347198 4.869332 4.338714 20 C 7.363042 4.114832 2.357672 4.142950 4.586327 21 C 5.760774 3.421903 5.734834 4.210166 1.346093 22 C 1.710956 6.007360 10.135956 5.034488 5.795261 23 C 7.475528 3.595616 1.343515 4.997510 4.861244 24 C 3.976589 7.673169 11.129758 5.174540 6.764822 25 C 6.932887 5.048412 6.174838 4.066599 2.089484 26 C 4.689985 8.729054 12.415282 6.491328 7.787864 27 C 4.984894 8.153692 11.107339 5.003955 7.039093 28 C 6.064859 10.019211 13.529968 7.446124 8.878027 29 C 6.297766 9.520517 12.335198 6.186149 8.226550 30 C 6.765228 10.384493 13.502418 7.322364 9.083016 31 C 8.184376 11.777141 14.764768 8.559549 10.352423 32 H 2.793324 2.390135 6.095947 3.302432 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153498 2.314190 6.436385 3.353546 2.058506 35 H 4.440150 4.970769 6.909370 2.513881 5.196015 36 H 4.847508 3.932890 5.437568 3.114877 5.126048 37 H 3.965920 4.664071 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333982 0.973964 2.529179 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946320 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198282 2.598656 4.765831 5.407343 42 H 5.630737 2.981915 5.763884 4.856020 2.131017 43 H 2.444739 6.810234 11.093138 6.064204 6.583999 44 H 7.886949 6.051287 6.604041 4.670770 3.130452 45 H 4.407689 8.659325 12.625726 6.927535 7.892044 46 H 4.925533 7.569650 10.207062 4.164241 6.497769 47 H 6.759201 10.856045 14.510342 8.455911 9.719124 48 H 7.127218 10.028923 12.480151 6.406675 8.643150 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619681 11.135579 13.275923 0.000000 10 C 3.257052 2.981434 4.402368 10.464480 0.000000 11 C 2.489189 4.477514 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591470 1.545994 13 C 4.679383 3.327899 4.134500 11.881992 1.529523 14 C 2.976087 5.405381 6.876974 10.040333 2.541309 15 C 1.300758 4.945012 6.487368 8.877807 2.539051 16 C 5.547014 4.134706 4.248638 12.988958 2.566929 17 C 5.484112 3.634067 4.472935 12.254988 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426149 19 C 6.871680 5.021772 4.692794 14.276931 3.859007 20 C 6.819272 4.605891 4.897918 13.599455 3.841158 21 C 6.169118 2.211219 1.324735 12.714515 3.513283 22 C 2.318429 6.444456 7.930317 7.766712 4.747157 23 C 7.395595 5.195045 4.981769 14.530045 4.325591 24 C 2.451994 6.931051 8.879272 5.400051 5.563461 25 C 6.589832 1.328040 1.355423 12.326838 4.068480 26 C 3.742156 7.996952 9.859454 4.835612 6.806832 27 C 2.835487 6.962520 9.083660 4.836941 5.711500 28 C 4.878231 8.938110 10.892122 3.515160 7.933164 29 C 4.220057 8.021819 10.192470 3.515362 7.011795 30 C 5.078023 8.957037 11.053330 2.593033 8.031028 31 C 6.468525 10.128962 12.255570 1.169291 9.356525 32 H 3.324232 4.946408 5.916413 10.937594 2.137855 33 H 3.100755 2.718155 4.223939 9.635441 2.160940 34 H 4.053850 3.308713 3.924474 11.180993 2.202421 35 H 2.748632 5.342101 7.080083 9.266505 2.814870 36 H 4.022578 5.496111 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018374 3.494471 38 H 3.844707 2.038049 4.126840 9.888472 1.933413 39 H 5.241815 3.565569 4.840799 11.544951 2.714131 40 H 7.613263 5.831113 5.189058 15.121822 4.720514 41 H 7.551184 5.205933 5.525510 13.997115 4.713092 42 H 6.470544 3.238572 2.155398 13.265285 3.897933 43 H 3.361379 7.264345 8.651089 7.726496 5.755020 44 H 7.319443 2.102247 2.148005 12.589143 4.909543 45 H 4.100724 8.255828 9.950418 5.638981 7.042294 46 H 2.457602 6.352084 8.514429 5.656302 4.991690 47 H 5.844516 9.815851 11.702741 3.496020 8.886747 48 H 4.851998 8.294293 10.526041 3.496104 7.386422 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893767 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849723 5.839964 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798408 2.532521 3.406629 5.984235 5.406085 22 C 3.907445 4.479523 6.147689 4.791784 2.435534 23 C 5.076752 5.076058 2.796134 5.168725 6.526354 24 C 4.931253 5.629301 7.047411 5.294137 3.579479 25 C 5.597769 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681897 8.310134 6.608631 4.722099 27 C 5.223539 6.024157 7.124952 5.282937 4.129372 28 C 7.354531 7.856884 9.433623 7.668509 5.972020 29 C 6.587099 7.303738 8.403611 6.555108 5.513702 30 C 7.547082 8.138801 9.484077 7.653672 6.311992 31 C 8.918645 9.476170 10.789511 8.949959 7.718549 32 H 1.096073 2.804568 2.641998 2.152147 2.110166 33 H 2.852355 1.093835 3.456277 4.182664 2.640320 34 H 2.732584 1.090777 2.895446 4.204901 3.047691 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228696 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765089 3.741317 39 H 3.738382 3.895141 2.130899 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639414 6.491373 41 H 5.617772 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866759 3.709312 6.205278 5.546319 43 H 4.943032 5.331659 7.141330 5.843194 3.496206 44 H 6.457935 4.455187 4.811632 7.233168 7.034610 45 H 6.338191 6.753946 8.535220 6.950272 4.843799 46 H 4.576506 5.518793 6.321872 4.472744 3.728925 47 H 8.292500 8.711053 10.397973 8.663969 6.866719 48 H 7.056636 7.811197 8.691439 6.854519 6.149829 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652945 6.785300 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391026 8.125040 2.427062 0.000000 21 C 3.398247 4.132818 6.915238 4.112019 4.747398 22 C 6.644243 7.238612 1.376671 8.005044 8.517014 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937635 7.779127 1.463986 9.284299 9.147338 25 C 4.561354 4.133157 7.410139 5.151623 4.764446 26 C 9.121611 9.109673 2.503675 10.488018 10.479494 27 C 8.189523 7.618621 2.481668 9.477543 8.978171 28 C 10.332905 10.122514 3.772718 11.688856 11.501400 29 C 9.516755 8.798192 3.758763 10.787558 10.145731 30 C 10.519778 9.991705 4.270894 11.834502 11.358791 31 C 11.868971 11.216731 5.694624 13.168423 12.572303 32 H 2.771008 3.854335 4.307780 4.000759 4.827650 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953702 4.202042 4.712422 4.239625 5.204925 35 H 4.546917 3.780458 4.080558 5.564567 4.938326 36 H 3.360265 2.960921 5.333394 4.143555 3.810360 37 H 4.562563 4.593470 4.286897 5.526245 5.547662 38 H 3.975307 2.859802 4.931765 5.023495 4.171705 39 H 3.352227 1.084794 6.559271 3.870277 2.149071 40 H 2.153697 3.868231 8.676520 1.082756 3.412560 41 H 3.840957 2.165474 8.884215 3.401755 1.083674 42 H 3.304544 4.625574 7.149605 3.949611 5.126900 43 H 7.556703 8.270394 2.221127 8.909118 9.537270 44 H 5.442337 4.662469 8.145648 5.907555 5.177379 45 H 9.206432 9.464174 2.733837 10.581695 10.814138 46 H 7.460303 6.697836 2.672942 8.696703 8.036799 47 H 11.246464 11.135024 4.648315 12.614024 12.515302 48 H 9.887337 8.919504 4.628505 11.099323 10.227207 21 22 23 24 25 21 C 0.000000 22 C 6.822456 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015677 2.532543 9.799257 0.000000 25 C 2.087027 7.661841 5.218806 8.234157 0.000000 26 C 8.981405 3.011713 11.080041 1.404342 9.261852 27 C 8.359422 3.777738 9.799744 1.403848 8.266754 28 C 10.103773 4.394477 12.196941 2.426249 10.189299 29 C 9.553235 4.954471 11.041510 2.426297 9.290090 30 C 10.372546 5.211439 12.188590 2.807018 10.209944 31 C 11.645187 6.610796 13.462792 4.230760 11.347714 32 H 4.770001 4.221318 4.859740 5.680580 5.927198 33 H 3.262626 3.774060 6.107615 4.757476 3.892978 34 H 2.650980 4.422583 5.192514 6.020995 4.134867 35 H 6.310532 4.895821 5.697984 4.861719 6.502512 36 H 5.952620 5.809977 4.304384 6.361606 6.444821 37 H 6.866544 4.715935 5.935544 5.297396 7.529011 38 H 3.742339 5.586283 5.068580 5.674459 3.229595 39 H 4.618486 7.203052 3.374069 7.385814 4.196533 40 H 4.577168 8.523346 2.162685 10.010632 5.859954 41 H 5.573528 9.382946 2.144536 9.808623 5.262128 42 H 1.081447 6.861784 4.813634 8.359141 3.148170 43 H 7.536198 1.080725 9.794391 2.938618 8.438116 44 H 3.131458 8.505933 5.763080 8.844124 1.080972 45 H 8.996196 2.704568 11.294482 2.164001 9.484775 46 H 7.834352 4.049565 8.919987 2.147520 7.655896 47 H 10.903341 5.051731 13.173586 3.409847 11.039524 48 H 9.984784 5.899788 11.222009 3.410148 9.529521 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741064 5.209335 6.884894 6.446816 7.200031 34 H 6.968991 6.610289 8.231661 7.929723 8.666338 35 H 6.237943 4.591993 7.165651 5.782388 6.978711 36 H 7.689028 6.282068 8.735391 7.520616 8.669846 37 H 6.525644 5.380226 7.588824 6.625053 7.640023 38 H 6.927716 5.477784 7.828267 6.573594 7.680969 39 H 8.745037 7.051309 9.651846 8.141080 9.390680 40 H 11.157762 10.306812 12.405431 11.642961 12.637149 41 H 11.167966 9.505734 12.116070 10.595909 11.863544 42 H 9.267099 8.844339 10.465034 10.091682 10.850362 43 H 2.895434 4.318185 4.228778 5.310943 5.282414 44 H 9.871566 8.744923 10.700538 9.666185 10.613157 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873247 2.147882 3.409555 1.084962 2.157599 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525656 3.316513 0.000000 34 H 10.042061 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277596 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517160 1.773380 37 H 8.931196 2.488305 4.909997 4.843103 1.770721 38 H 8.867182 4.030567 2.555720 3.492005 3.459659 39 H 10.549096 4.303486 4.500032 4.654179 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449228 41 H 13.014378 5.802455 6.568517 6.208113 5.489294 42 H 12.167158 4.674465 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583008 5.177587 5.960976 44 H 11.668115 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825706 6.881530 6.736956 46 H 4.595249 5.571590 4.830420 6.194137 3.668964 47 H 2.673512 8.947458 7.715796 9.021615 8.206355 48 H 2.673172 8.046935 7.012826 8.528804 5.965375 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104051 4.639254 2.387841 0.000000 40 H 4.960542 6.192838 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724705 2.500612 4.299698 42 H 6.162540 6.978822 4.552290 5.275181 4.177124 43 H 6.856770 5.698229 6.559153 8.254743 9.361437 44 H 7.136285 8.290829 3.751838 4.565412 6.644435 45 H 8.031274 6.813737 7.362315 9.210994 11.165106 46 H 5.407509 4.681467 4.687155 6.078929 9.574619 47 H 9.740696 8.542521 8.813429 10.690440 13.293836 48 H 7.737333 6.977531 6.755378 8.162059 12.009006 41 42 43 44 45 41 H 0.000000 42 H 6.042024 0.000000 43 H 10.422133 7.509675 0.000000 44 H 5.473249 4.164447 9.284220 0.000000 45 H 11.576961 9.168730 2.217595 10.168295 0.000000 46 H 8.515168 8.369228 4.798170 8.110244 4.296964 47 H 13.152767 11.223704 4.673011 11.555618 2.455545 48 H 10.572266 10.600291 6.336225 9.806957 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831788842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1461 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3115 588. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000539 -0.000004476 -0.000002014 2 9 -0.000000398 -0.000003191 -0.000002458 3 9 0.000000440 0.000002265 -0.000003298 4 8 0.000000301 0.000002011 0.000000647 5 7 -0.000000314 -0.000001561 0.000002996 6 7 0.000000275 -0.000000222 -0.000001254 7 7 -0.000000083 0.000000253 0.000004519 8 7 -0.000000451 -0.000001628 0.000005108 9 7 0.000000495 0.000003375 0.000003461 10 6 0.000000003 0.000000144 -0.000000479 11 6 -0.000000108 -0.000000511 -0.000002745 12 6 -0.000000367 -0.000001921 0.000001271 13 6 0.000000152 0.000000665 -0.000001263 14 6 0.000000322 0.000001596 -0.000004193 15 6 -0.000000137 -0.000001517 -0.000001832 16 6 -0.000000094 -0.000000985 -0.000002209 17 6 0.000000417 0.000002899 -0.000001028 18 6 -0.000000334 -0.000001746 -0.000000530 19 6 -0.000000027 -0.000000504 -0.000002941 20 6 0.000000590 0.000003474 -0.000001642 21 6 -0.000000466 -0.000002762 0.000003455 22 6 -0.000000554 -0.000004008 -0.000001195 23 6 0.000000323 0.000001765 -0.000002666 24 6 -0.000000163 -0.000000666 0.000000240 25 6 -0.000000044 0.000000062 0.000005691 26 6 -0.000000340 -0.000002006 0.000000760 27 6 0.000000282 0.000001766 0.000000590 28 6 -0.000000155 -0.000000969 0.000001496 29 6 0.000000465 0.000002809 0.000001481 30 6 0.000000261 0.000001458 0.000001855 31 6 -0.000000026 0.000002402 0.000002961 32 1 -0.000000220 -0.000001860 -0.000003554 33 1 -0.000000329 -0.000002116 0.000002095 34 1 -0.000000551 -0.000003637 0.000000433 35 1 0.000000538 0.000002980 -0.000003232 36 1 0.000000457 0.000002325 -0.000004696 37 1 0.000000331 0.000001145 -0.000005728 38 1 0.000000251 0.000002109 0.000002247 39 1 0.000000623 0.000004210 -0.000000216 40 1 -0.000000183 -0.000001840 -0.000003671 41 1 0.000000822 0.000005213 -0.000001449 42 1 -0.000000722 -0.000004282 0.000002511 43 1 -0.000000872 -0.000005466 -0.000000915 44 1 0.000000023 0.000001406 0.000006999 45 1 -0.000000581 -0.000003853 0.000000512 46 1 0.000000422 0.000002789 0.000000172 47 1 -0.000000374 -0.000002033 0.000002007 48 1 0.000000639 0.000004639 0.000001705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006999 RMS 0.000002227 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 0.000000036 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 20 109 Trust test= 0.00D+00 RLast= 9.28D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -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 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00287 0.00486 0.00546 Eigenvalues --- 0.00567 0.01000 0.01328 0.01473 0.01481 Eigenvalues --- 0.01527 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02111 0.02119 0.02130 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02288 0.02357 Eigenvalues --- 0.02380 0.02472 0.02907 0.03918 0.04127 Eigenvalues --- 0.04727 0.04934 0.05102 0.05485 0.05635 Eigenvalues --- 0.05677 0.05917 0.06319 0.06519 0.07071 Eigenvalues --- 0.07868 0.08228 0.08287 0.09307 0.12360 Eigenvalues --- 0.14624 0.15730 0.15772 0.15991 0.15997 Eigenvalues --- 0.16001 0.16005 0.16009 0.16014 0.16024 Eigenvalues --- 0.16068 0.16078 0.16156 0.16412 0.17388 Eigenvalues --- 0.17665 0.19455 0.19691 0.21209 0.21980 Eigenvalues --- 0.22592 0.23030 0.23415 0.23477 0.23854 Eigenvalues --- 0.24211 0.24353 0.24715 0.24957 0.25001 Eigenvalues --- 0.25136 0.25306 0.25826 0.26024 0.27116 Eigenvalues --- 0.27712 0.29048 0.29579 0.30499 0.31169 Eigenvalues --- 0.32282 0.33237 0.33876 0.34358 0.34422 Eigenvalues --- 0.34508 0.34548 0.34704 0.34833 0.35369 Eigenvalues --- 0.35387 0.35489 0.35517 0.35580 0.35659 Eigenvalues --- 0.35691 0.35842 0.36029 0.36154 0.36832 Eigenvalues --- 0.37062 0.41722 0.42110 0.42411 0.43233 Eigenvalues --- 0.43338 0.44156 0.45212 0.45393 0.45922 Eigenvalues --- 0.46776 0.47041 0.47307 0.47393 0.47786 Eigenvalues --- 0.47947 0.48342 0.49837 0.50516 0.51283 Eigenvalues --- 0.52209 0.53650 0.54561 0.55656 0.59269 Eigenvalues --- 0.62927 0.63131 1.22799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-8.31068052D-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= 1.06503053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000371 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 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3.14012 D102 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D103 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D106 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D113 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D114 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.075452D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463332 2.590222 2 9 0 -3.559236 -1.032241 1.725580 3 9 0 -6.951385 -0.992167 -1.509286 4 8 0 -0.808943 0.390011 -1.203143 5 7 0 -2.248180 1.997367 0.860094 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025976 2.787794 -0.225278 8 7 0 -3.928463 3.412568 0.843225 9 7 0 8.788624 0.601331 -1.730258 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504851 0.246832 12 6 0 -1.420193 0.829670 1.081703 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975011 15 6 0 0.514968 -1.314129 0.856837 16 6 0 -3.938973 -0.816877 0.439991 17 6 0 -3.441783 -0.172457 -1.786961 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026810 0.130731 20 6 0 -4.769497 -0.370993 -2.151257 21 6 0 -3.388888 2.375584 1.466479 22 6 0 2.413390 -1.098334 2.367220 23 6 0 -5.663614 -0.796056 -1.180323 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179608 26 6 0 5.137467 -0.439735 1.264466 27 6 0 4.124790 -0.398468 -0.927108 28 6 0 6.368047 -0.137392 0.709301 29 6 0 5.351213 -0.096013 -1.494299 30 6 0 6.486147 0.037158 -0.679483 31 6 0 7.750336 0.347187 -1.256326 32 1 0 -1.484368 -1.973051 1.002712 33 1 0 -0.378954 1.148512 1.184841 34 1 0 -1.743000 0.371846 2.017645 35 1 0 -0.114834 -1.967037 -1.734306 36 1 0 -1.749477 -2.572388 -1.408166 37 1 0 -0.344341 -3.385410 -0.699416 38 1 0 -1.062431 1.327941 -1.271246 39 1 0 -2.720118 0.155201 -2.527648 40 1 0 -5.976211 -1.355164 0.885322 41 1 0 -5.111553 -0.201554 -3.165475 42 1 0 -3.769935 1.876582 2.347006 43 1 0 3.086804 -1.061549 3.211687 44 1 0 -3.185821 4.400341 -0.913679 45 1 0 5.065970 -0.571312 2.339736 46 1 0 3.243805 -0.501680 -1.551120 47 1 0 7.244011 -0.034485 1.340908 48 1 0 5.441029 0.039101 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422814 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898924 3.412690 6.055693 2.985288 0.000000 6 N 2.573682 5.379542 8.719003 3.124943 4.937533 7 N 5.808851 4.555151 6.340066 2.861250 1.360949 8 N 6.984106 4.546560 5.837300 4.801550 2.196913 9 N 9.350947 12.925983 15.822009 9.614354 11.422342 10 C 3.771018 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386236 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376087 2.812892 5.003904 15 C 1.756516 4.175322 7.838918 2.983346 4.312889 16 C 5.204932 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754826 3.624876 18 C 2.543710 6.285948 9.968466 4.345193 5.724409 19 C 6.526275 2.340731 2.347198 4.869333 4.338714 20 C 7.363040 4.114832 2.357672 4.142950 4.586328 21 C 5.760772 3.421903 5.734833 4.210166 1.346093 22 C 1.710956 6.007356 10.135954 5.034490 5.795259 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673167 11.129759 5.174542 6.764821 25 C 6.932885 5.048412 6.174839 4.066599 2.089484 26 C 4.689985 8.729051 12.415282 6.491330 7.787860 27 C 4.984894 8.153691 11.107343 5.003960 7.039096 28 C 6.064859 10.019208 13.529968 7.446125 8.878024 29 C 6.297766 9.520517 12.335203 6.186154 8.226553 30 C 6.765227 10.384491 13.502420 7.322367 9.083017 31 C 8.184375 11.777139 14.764771 8.559552 10.352423 32 H 2.793324 2.390134 6.095945 3.302432 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153495 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909372 2.513881 5.196015 36 H 4.847509 3.932892 5.437570 3.114876 5.126049 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333983 0.973964 2.529179 39 H 6.395384 4.494895 4.500793 2.337101 3.884984 40 H 6.946316 2.579163 2.610916 5.840204 5.013812 41 H 8.316083 5.198283 2.598656 4.765832 5.407343 42 H 5.630734 2.981914 5.763882 4.856020 2.131017 43 H 2.444739 6.810230 11.093135 6.064206 6.583997 44 H 7.886948 6.051287 6.604042 4.670769 3.130451 45 H 4.407689 8.659320 12.625724 6.927535 7.892037 46 H 4.925533 7.569651 10.207067 4.164248 6.497776 47 H 6.759200 10.856041 14.510342 8.455912 9.719120 48 H 7.127218 10.028923 12.480157 6.406681 8.643156 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619680 11.135581 13.275925 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835595 10.055905 1.558427 12 C 3.652324 2.430931 3.608275 10.591469 1.545994 13 C 4.679385 3.327900 4.134499 11.881994 1.529523 14 C 2.976088 5.405382 6.876974 10.040333 2.541310 15 C 1.300759 4.945013 6.487367 8.877806 2.539051 16 C 5.547014 4.134706 4.248637 12.988958 2.566929 17 C 5.484114 3.634068 4.472935 12.254992 2.548076 18 C 1.377707 6.113935 7.898170 6.863908 4.426150 19 C 6.871680 5.021773 4.692793 14.276932 3.859007 20 C 6.819274 4.605892 4.897918 13.599460 3.841158 21 C 6.169118 2.211219 1.324735 12.714516 3.513282 22 C 2.318429 6.444455 7.930314 7.766711 4.747157 23 C 7.395596 5.195046 4.981768 14.530049 4.325591 24 C 2.451993 6.931052 8.879272 5.400050 5.563462 25 C 6.589833 1.328040 1.355423 12.326841 4.068480 26 C 3.742156 7.996949 9.859450 4.835612 6.806832 27 C 2.835486 6.962525 9.083665 4.836941 5.711502 28 C 4.878230 8.938108 10.892120 3.515160 7.933164 29 C 4.220057 8.021825 10.192475 3.515361 7.011797 30 C 5.078022 8.957039 11.053331 2.593033 8.031029 31 C 6.468524 10.128964 12.255571 1.169291 9.356526 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100754 2.718154 4.223939 9.635440 2.160940 34 H 4.053849 3.308713 3.924474 11.180991 2.202421 35 H 2.748633 5.342101 7.080083 9.266505 2.814870 36 H 4.022579 5.496111 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844709 2.038049 4.126839 9.888476 1.933413 39 H 5.241818 3.565570 4.840798 11.544956 2.714131 40 H 7.613263 5.831114 5.189057 15.121822 4.720515 41 H 7.551186 5.205934 5.525510 13.997121 4.713092 42 H 6.470544 3.238572 2.155399 13.265284 3.897932 43 H 3.361379 7.264344 8.651087 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589147 4.909543 45 H 4.100724 8.255822 9.950410 5.638980 7.042293 46 H 2.457602 6.352093 8.514438 5.656302 4.991694 47 H 5.844515 9.815847 11.702736 3.496020 8.886747 48 H 4.851997 8.294301 10.526049 3.496104 7.386426 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894903 4.266187 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651968 6.153350 21 C 4.798407 2.532521 3.406628 5.984235 5.406084 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629300 7.047412 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681893 8.310133 6.608633 4.722099 27 C 5.223539 6.024159 7.124955 5.282936 4.129372 28 C 7.354531 7.856881 9.433623 7.668510 5.972019 29 C 6.587099 7.303740 8.403614 6.555107 5.513702 30 C 7.547082 8.138800 9.484078 7.653672 6.311991 31 C 8.918645 9.476169 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641997 2.152147 2.110167 33 H 2.852355 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047689 35 H 2.160871 4.177970 3.507360 1.090905 2.745353 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585316 4.907082 40 H 5.174514 5.056615 3.427929 5.639416 6.491372 41 H 5.617772 5.720846 3.426245 5.351355 7.005324 42 H 4.940577 2.866759 3.709312 6.205278 5.546318 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233167 7.034610 45 H 6.338191 6.753941 8.535218 6.950275 4.843799 46 H 4.576507 5.518798 6.321877 4.472742 3.728925 47 H 8.292500 8.711049 10.397973 8.663970 6.866719 48 H 7.056636 7.811200 8.691444 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398247 4.132818 6.915236 4.112019 4.747397 22 C 6.644241 7.238613 1.376670 8.005041 8.517013 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147340 25 C 4.561354 4.133158 7.410139 5.151624 4.764446 26 C 9.121609 9.109675 2.503674 10.488016 10.479495 27 C 8.189524 7.618626 2.481668 9.477545 8.978176 28 C 10.332904 10.122516 3.772718 11.688856 11.501402 29 C 9.516757 8.798197 3.758763 10.787560 10.145737 30 C 10.519778 9.991709 4.270894 11.834503 11.358795 31 C 11.868972 11.216735 5.694624 13.168424 12.572308 32 H 2.771007 3.854334 4.307780 4.000757 4.827648 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953702 4.202042 4.712419 4.239625 5.204925 35 H 4.546918 3.780460 4.080559 5.564569 4.938329 36 H 3.360267 2.960921 5.333394 4.143557 3.810360 37 H 4.562564 4.593470 4.286898 5.526246 5.547662 38 H 3.975308 2.859803 4.931767 5.023495 4.171706 39 H 3.352227 1.084794 6.559274 3.870277 2.149071 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304543 4.625573 7.149603 3.949610 5.126899 43 H 7.556700 8.270394 2.221127 8.909115 9.537269 44 H 5.442337 4.662470 8.145649 5.907555 5.177380 45 H 9.206429 9.464174 2.733837 10.581692 10.814137 46 H 7.460306 6.697843 2.672942 8.696706 8.036806 47 H 11.246462 11.135025 4.648315 12.614022 12.515303 48 H 9.887340 8.919510 4.628504 11.099326 10.227214 21 22 23 24 25 21 C 0.000000 22 C 6.822453 0.000000 23 C 4.715849 8.826914 0.000000 24 C 8.015676 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234158 0.000000 26 C 8.981401 3.011713 11.080041 1.404342 9.261849 27 C 8.359425 3.777738 9.799748 1.403848 8.266760 28 C 10.103770 4.394477 12.196942 2.426249 10.189298 29 C 9.553238 4.954470 11.041514 2.426297 9.290096 30 C 10.372546 5.211439 12.188592 2.807018 10.209947 31 C 11.645187 6.610795 13.462795 4.230759 11.347716 32 H 4.770001 4.221318 4.859738 5.680579 5.927198 33 H 3.262626 3.774059 6.107616 4.757475 3.892978 34 H 2.650980 4.422579 5.192514 6.020992 4.134866 35 H 6.310531 4.895822 5.697986 4.861720 6.502512 36 H 5.952620 5.809977 4.304385 6.361607 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586285 5.068581 5.674461 3.229594 39 H 4.618485 7.203054 3.374069 7.385818 4.196534 40 H 4.577167 8.523343 2.162685 10.010631 5.859954 41 H 5.573528 9.382946 2.144536 9.808626 5.262129 42 H 1.081447 6.861781 4.813633 8.359139 3.148170 43 H 7.536195 1.080725 9.794389 2.938618 8.438114 44 H 3.131458 8.505932 5.763081 8.844125 1.080972 45 H 8.996188 2.704569 11.294481 2.164001 9.484768 46 H 7.834358 4.049564 8.919992 2.147520 7.655905 47 H 10.903336 5.051731 13.173586 3.409847 11.039520 48 H 9.984790 5.899787 11.222015 3.410148 9.529530 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741060 5.209337 6.884891 6.446817 7.200030 34 H 6.968986 6.610289 8.231657 7.929723 8.666336 35 H 6.237944 4.591993 7.165652 5.782387 6.978711 36 H 7.689029 6.282067 8.735393 7.520615 8.669846 37 H 6.525646 5.380224 7.588825 6.625051 7.640022 38 H 6.927716 5.477790 7.828268 6.573601 7.680973 39 H 8.745040 7.051316 9.651850 8.141087 9.390685 40 H 11.157759 10.306813 12.405429 11.642963 12.637149 41 H 11.167968 9.505740 12.116073 10.595916 11.863549 42 H 9.267094 8.844341 10.465030 10.091685 10.850361 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871564 8.744929 10.700536 9.666192 10.613161 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525655 3.316514 0.000000 34 H 10.042058 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711521 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555719 3.492005 3.459659 39 H 10.549101 4.303485 4.500032 4.654180 3.452650 40 H 13.996527 4.535661 6.139005 4.710074 6.449230 41 H 13.014383 5.802453 6.568517 6.208113 5.489296 42 H 12.167157 4.674465 3.657795 2.545815 6.692554 43 H 6.610311 5.158102 4.583007 5.177583 5.960977 44 H 11.668119 6.869325 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825700 6.881524 6.736958 46 H 4.595248 5.571589 4.830424 6.194139 3.668962 47 H 2.673512 8.947458 7.715791 9.021610 8.206357 48 H 2.673172 8.046935 7.012829 8.528806 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104050 4.639254 2.387842 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724705 2.500611 4.299698 42 H 6.162541 6.978821 4.552290 5.275180 4.177123 43 H 6.856770 5.698230 6.559155 8.254744 9.361433 44 H 7.136285 8.290829 3.751837 4.565413 6.644435 45 H 8.031277 6.813741 7.362314 9.210995 11.165102 46 H 5.407507 4.681462 4.687164 6.078937 9.574621 47 H 9.740698 8.542523 8.813429 10.690443 13.293833 48 H 7.737331 6.977527 6.755386 8.162068 12.009009 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509671 0.000000 44 H 5.473250 4.164447 9.284219 0.000000 45 H 11.576962 9.168722 2.217595 10.168289 0.000000 46 H 8.515176 8.369233 4.798170 8.110254 4.296964 47 H 13.152770 11.223699 4.673011 11.555615 2.455545 48 H 10.572275 10.600295 6.336224 9.806968 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935859 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831890828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1335 232. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000604 -0.000004488 -0.000002097 2 9 -0.000000423 -0.000003187 -0.000002502 3 9 0.000000380 0.000002259 -0.000003310 4 8 0.000000263 0.000002012 0.000000674 5 7 -0.000000250 -0.000001628 0.000003034 6 7 0.000000030 -0.000000312 -0.000001160 7 7 -0.000000148 0.000000269 0.000004541 8 7 -0.000000395 -0.000001636 0.000005089 9 7 0.000000321 0.000003329 0.000003548 10 6 0.000000027 0.000000088 -0.000000438 11 6 -0.000000057 -0.000000519 -0.000002655 12 6 -0.000000342 -0.000001955 0.000001284 13 6 0.000000108 0.000000669 -0.000001297 14 6 0.000000360 0.000001622 -0.000004177 15 6 -0.000000183 -0.000001489 -0.000001969 16 6 -0.000000021 -0.000000961 -0.000002202 17 6 0.000000444 0.000002898 -0.000000955 18 6 -0.000000324 -0.000001712 -0.000000618 19 6 -0.000000009 -0.000000513 -0.000002883 20 6 0.000000618 0.000003485 -0.000001667 21 6 -0.000000511 -0.000002756 0.000003469 22 6 -0.000000553 -0.000004029 -0.000001102 23 6 0.000000343 0.000001769 -0.000002705 24 6 -0.000000156 -0.000000662 0.000000216 25 6 -0.000000072 0.000000123 0.000005640 26 6 -0.000000315 -0.000001999 0.000000828 27 6 0.000000279 0.000001764 0.000000505 28 6 -0.000000143 -0.000000966 0.000001576 29 6 0.000000392 0.000002783 0.000001460 30 6 0.000000082 0.000001418 0.000001902 31 6 0.000000469 0.000002529 0.000002729 32 1 -0.000000178 -0.000001848 -0.000003570 33 1 -0.000000359 -0.000002109 0.000002096 34 1 -0.000000548 -0.000003621 0.000000409 35 1 0.000000527 0.000002964 -0.000003231 36 1 0.000000471 0.000002330 -0.000004693 37 1 0.000000322 0.000001158 -0.000005741 38 1 0.000000266 0.000002114 0.000002222 39 1 0.000000629 0.000004214 -0.000000214 40 1 -0.000000190 -0.000001843 -0.000003671 41 1 0.000000808 0.000005210 -0.000001453 42 1 -0.000000708 -0.000004276 0.000002492 43 1 -0.000000789 -0.000005459 -0.000000838 44 1 0.000000018 0.000001411 0.000007002 45 1 -0.000000590 -0.000003866 0.000000541 46 1 0.000000405 0.000002795 0.000000182 47 1 -0.000000337 -0.000002034 0.000002030 48 1 0.000000644 0.000004651 0.000001683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007002 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000018 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 20 110 Trust test= 0.00D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -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 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00107 0.00219 0.00287 0.00486 0.00547 Eigenvalues --- 0.00566 0.00999 0.01328 0.01472 0.01480 Eigenvalues --- 0.01527 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02111 0.02119 0.02129 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02288 0.02357 Eigenvalues --- 0.02381 0.02472 0.02907 0.03917 0.04129 Eigenvalues --- 0.04734 0.04936 0.05103 0.05486 0.05635 Eigenvalues --- 0.05677 0.05918 0.06314 0.06522 0.07071 Eigenvalues --- 0.07868 0.08233 0.08289 0.09310 0.12364 Eigenvalues --- 0.14634 0.15731 0.15769 0.15990 0.15999 Eigenvalues --- 0.16001 0.16005 0.16010 0.16014 0.16023 Eigenvalues --- 0.16067 0.16078 0.16157 0.16416 0.17390 Eigenvalues --- 0.17666 0.19451 0.19699 0.21221 0.21982 Eigenvalues --- 0.22593 0.23040 0.23413 0.23483 0.23853 Eigenvalues --- 0.24210 0.24338 0.24721 0.24954 0.25000 Eigenvalues --- 0.25143 0.25304 0.25819 0.26021 0.27129 Eigenvalues --- 0.27709 0.29054 0.29587 0.30498 0.31178 Eigenvalues --- 0.32329 0.33210 0.33877 0.34357 0.34416 Eigenvalues --- 0.34507 0.34546 0.34699 0.34835 0.35369 Eigenvalues --- 0.35385 0.35489 0.35521 0.35580 0.35658 Eigenvalues --- 0.35699 0.35834 0.36034 0.36154 0.36809 Eigenvalues --- 0.37067 0.41731 0.42128 0.42433 0.43268 Eigenvalues --- 0.43345 0.44143 0.45235 0.45376 0.45908 Eigenvalues --- 0.46774 0.47021 0.47300 0.47425 0.47780 Eigenvalues --- 0.47936 0.48327 0.49787 0.50527 0.51256 Eigenvalues --- 0.52215 0.53650 0.54561 0.55650 0.59264 Eigenvalues --- 0.62923 0.63159 1.22855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.92813208D-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= 1.06559829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000201 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92150 0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 -0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A22 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 A30 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92747 A33 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 -0.00000 0.00000 -0.00000 -0.00000 2.04509 A41 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A42 2.13349 0.00000 0.00000 0.00000 0.00000 2.13349 A43 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 0.00000 0.00000 0.00000 0.00000 2.00094 A46 2.08128 -0.00000 0.00000 -0.00000 -0.00000 2.08128 A47 2.20096 -0.00000 0.00000 -0.00000 -0.00000 2.20096 A48 2.04563 -0.00000 0.00000 -0.00000 -0.00000 2.04563 A49 2.11310 0.00000 0.00000 0.00000 0.00000 2.11310 A50 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A53 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A54 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A55 2.13616 0.00000 0.00000 0.00000 0.00000 2.13616 A56 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A57 1.92816 0.00000 0.00000 -0.00000 -0.00000 1.92816 A58 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A59 2.25044 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2.08973 A78 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A79 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A80 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A81 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A84 3.14171 0.00000 0.00000 -0.00000 -0.00000 3.14171 A85 3.14211 0.00000 0.00000 0.00000 0.00000 3.14211 D1 0.00785 -0.00000 0.00000 0.00000 0.00000 0.00785 D2 -3.12823 -0.00000 0.00000 -0.00000 -0.00000 -3.12823 D3 -0.00655 0.00000 0.00000 0.00000 0.00000 -0.00655 D4 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D5 -2.87460 -0.00000 0.00000 0.00000 0.00000 -2.87460 D6 -0.79951 0.00000 0.00000 0.00000 0.00000 -0.79951 D7 1.32431 0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.00384 0.00000 0.00000 0.00000 0.00000 3.00384 D9 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D10 -1.03696 0.00000 0.00000 0.00000 0.00000 -1.03696 D11 1.04758 -0.00000 0.00000 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-0.00000 -0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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=-1.543108D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463332 2.590223 2 9 0 -3.559238 -1.032241 1.725580 3 9 0 -6.951384 -0.992167 -1.509289 4 8 0 -0.808942 0.390011 -1.203141 5 7 0 -2.248181 1.997367 0.860094 6 7 0 1.598801 -1.026099 0.197811 7 7 0 -2.025976 2.787794 -0.225278 8 7 0 -3.928463 3.412569 0.843224 9 7 0 8.788623 0.601332 -1.730260 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504852 0.246834 12 6 0 -1.420194 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413165 -0.975009 15 6 0 0.514968 -1.314129 0.856839 16 6 0 -3.938973 -0.816877 0.439991 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272552 -1.026811 0.130729 20 6 0 -4.769496 -0.370993 -2.151258 21 6 0 -3.388889 2.375585 1.466478 22 6 0 2.413390 -1.098334 2.367220 23 6 0 -5.663613 -0.796056 -1.180324 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179609 26 6 0 5.137468 -0.439738 1.264465 27 6 0 4.124789 -0.398465 -0.927108 28 6 0 6.368048 -0.137394 0.709299 29 6 0 5.351211 -0.096010 -1.494299 30 6 0 6.486147 0.037159 -0.679484 31 6 0 7.750336 0.347188 -1.256328 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378955 1.148511 1.184843 34 1 0 -1.743002 0.371846 2.017646 35 1 0 -0.114835 -1.967038 -1.734304 36 1 0 -1.749478 -2.572389 -1.408164 37 1 0 -0.344341 -3.385410 -0.699414 38 1 0 -1.062430 1.327940 -1.271245 39 1 0 -2.720116 0.155201 -2.527648 40 1 0 -5.976212 -1.355164 0.885320 41 1 0 -5.111551 -0.201554 -3.165476 42 1 0 -3.769937 1.876583 2.347006 43 1 0 3.086805 -1.061548 3.211687 44 1 0 -3.185819 4.400341 -0.913680 45 1 0 5.065972 -0.571317 2.339735 46 1 0 3.243803 -0.501675 -1.551119 47 1 0 7.244012 -0.034490 1.340906 48 1 0 5.441026 0.039106 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937533 7 N 5.808851 4.555151 6.340066 2.861250 1.360949 8 N 6.984107 4.546561 5.837300 4.801549 2.196913 9 N 9.350947 12.925984 15.822007 9.614353 11.422342 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376087 2.812892 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285949 9.968466 4.345192 5.724410 19 C 6.526277 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760773 3.421904 5.734834 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034489 5.795260 23 C 7.475527 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174541 6.764821 25 C 6.932886 5.048413 6.174839 4.066599 2.089484 26 C 4.689985 8.729053 12.415282 6.491329 7.787862 27 C 4.984894 8.153692 11.107341 5.003958 7.039094 28 C 6.064859 10.019211 13.529968 7.446125 8.878026 29 C 6.297766 9.520517 12.335200 6.186152 8.226552 30 C 6.765228 10.384493 13.502419 7.322366 9.083017 31 C 8.184376 11.777141 14.764770 8.559550 10.352423 32 H 2.793325 2.390135 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909371 2.513880 5.196015 36 H 4.847509 3.932892 5.437569 3.114876 5.126048 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333983 0.973964 2.529179 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946318 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630736 2.981915 5.763883 4.856020 2.131017 43 H 2.444739 6.810232 11.093137 6.064205 6.583998 44 H 7.886948 6.051288 6.604043 4.670769 3.130452 45 H 4.407689 8.659323 12.625726 6.927535 7.892041 46 H 4.925533 7.569651 10.207064 4.164245 6.497772 47 H 6.759201 10.856044 14.510342 8.455912 9.719123 48 H 7.127218 10.028923 12.480154 6.406678 8.643153 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619680 11.135580 13.275924 0.000000 10 C 3.257053 2.981434 4.402368 10.464480 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591470 1.545994 13 C 4.679384 3.327900 4.134500 11.881993 1.529523 14 C 2.976087 5.405381 6.876974 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134707 4.248638 12.988958 2.566929 17 C 5.484113 3.634068 4.472935 12.254990 2.548076 18 C 1.377707 6.113935 7.898170 6.863909 4.426149 19 C 6.871680 5.021773 4.692794 14.276931 3.859007 20 C 6.819273 4.605891 4.897918 13.599457 3.841158 21 C 6.169118 2.211219 1.324735 12.714516 3.513283 22 C 2.318429 6.444455 7.930315 7.766712 4.747157 23 C 7.395596 5.195046 4.981769 14.530047 4.325591 24 C 2.451993 6.931051 8.879272 5.400050 5.563462 25 C 6.589832 1.328040 1.355423 12.326839 4.068480 26 C 3.742156 7.996951 9.859453 4.835612 6.806833 27 C 2.835486 6.962523 9.083662 4.836941 5.711501 28 C 4.878230 8.938109 10.892121 3.515160 7.933164 29 C 4.220057 8.021822 10.192472 3.515362 7.011796 30 C 5.078022 8.957038 11.053331 2.593033 8.031028 31 C 6.468525 10.128963 12.255571 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635441 2.160940 34 H 4.053850 3.308714 3.924474 11.180993 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022578 5.496111 6.755476 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844708 2.038048 4.126839 9.888474 1.933413 39 H 5.241816 3.565569 4.840798 11.544953 2.714131 40 H 7.613263 5.831114 5.189059 15.121822 4.720515 41 H 7.551185 5.205933 5.525510 13.997118 4.713092 42 H 6.470545 3.238572 2.155399 13.265285 3.897933 43 H 3.361379 7.264344 8.651088 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589144 4.909543 45 H 4.100725 8.255825 9.950415 5.638981 7.042294 46 H 2.457602 6.352088 8.514433 5.656302 4.991692 47 H 5.844516 9.815849 11.702739 3.496020 8.886748 48 H 4.851997 8.294296 10.526045 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500958 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076752 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681896 8.310134 6.608632 4.722099 27 C 5.223539 6.024158 7.124954 5.282936 4.129372 28 C 7.354531 7.856883 9.433623 7.668509 5.972019 29 C 6.587099 7.303739 8.403612 6.555107 5.513702 30 C 7.547082 8.138801 9.484078 7.653672 6.311991 31 C 8.918645 9.476170 10.789512 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047691 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895141 2.130899 3.585315 4.907082 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617772 5.720846 3.426245 5.351355 7.005323 42 H 4.940577 2.866759 3.709312 6.205279 5.546319 43 H 4.943032 5.331658 7.141329 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753944 8.535219 6.950274 4.843799 46 H 4.576506 5.518796 6.321875 4.472743 3.728925 47 H 8.292500 8.711052 10.397974 8.663969 6.866719 48 H 7.056636 7.811199 8.691442 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398247 4.132818 6.915237 4.112019 4.747397 22 C 6.644242 7.238612 1.376670 8.005043 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779128 1.463986 9.284299 9.147339 25 C 4.561355 4.133157 7.410138 5.151624 4.764446 26 C 9.121610 9.109674 2.503675 10.488018 10.479495 27 C 8.189524 7.618624 2.481668 9.477545 8.978174 28 C 10.332905 10.122515 3.772718 11.688856 11.501401 29 C 9.516757 8.798194 3.758763 10.787559 10.145734 30 C 10.519778 9.991707 4.270894 11.834503 11.358793 31 C 11.868972 11.216733 5.694624 13.168424 12.572305 32 H 2.771008 3.854335 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202042 4.712421 4.239625 5.204924 35 H 4.546918 3.780459 4.080558 5.564568 4.938327 36 H 3.360266 2.960921 5.333394 4.143556 3.810360 37 H 4.562564 4.593470 4.286897 5.526245 5.547662 38 H 3.975308 2.859803 4.931766 5.023495 4.171706 39 H 3.352227 1.084794 6.559272 3.870277 2.149071 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304544 4.625573 7.149604 3.949611 5.126899 43 H 7.556701 8.270394 2.221127 8.909117 9.537270 44 H 5.442338 4.662470 8.145648 5.907556 5.177380 45 H 9.206431 9.464174 2.733837 10.581694 10.814138 46 H 7.460305 6.697839 2.672942 8.696705 8.036802 47 H 11.246464 11.135025 4.648315 12.614024 12.515303 48 H 9.887339 8.919507 4.628504 11.099324 10.227210 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234157 0.000000 26 C 8.981404 3.011713 11.080041 1.404342 9.261850 27 C 8.359424 3.777738 9.799746 1.403848 8.266756 28 C 10.103772 4.394477 12.196942 2.426249 10.189298 29 C 9.553237 4.954471 11.041512 2.426297 9.290092 30 C 10.372546 5.211439 12.188591 2.807018 10.209945 31 C 11.645188 6.610796 13.462793 4.230760 11.347715 32 H 4.770001 4.221318 4.859739 5.680580 5.927198 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422581 5.192514 6.020994 4.134867 35 H 6.310531 4.895821 5.697985 4.861719 6.502511 36 H 5.952620 5.809977 4.304385 6.361606 6.444821 37 H 6.866544 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586284 5.068581 5.674460 3.229594 39 H 4.618485 7.203053 3.374069 7.385816 4.196533 40 H 4.577168 8.523345 2.162685 10.010632 5.859955 41 H 5.573528 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861783 4.813633 8.359141 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505932 5.763082 8.844124 1.080972 45 H 8.996193 2.704569 11.294482 2.164001 9.484772 46 H 7.834355 4.049564 8.919989 2.147520 7.655900 47 H 10.903339 5.051732 13.173586 3.409847 11.039522 48 H 9.984787 5.899787 11.222012 3.410148 9.529525 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741062 5.209336 6.884893 6.446817 7.200031 34 H 6.968989 6.610290 8.231660 7.929723 8.666338 35 H 6.237943 4.591993 7.165651 5.782387 6.978710 36 H 7.689029 6.282067 8.735392 7.520615 8.669845 37 H 6.525645 5.380224 7.588824 6.625052 7.640022 38 H 6.927716 5.477787 7.828267 6.573597 7.680971 39 H 8.745038 7.051312 9.651848 8.141083 9.390683 40 H 11.157761 10.306813 12.405430 11.642962 12.637150 41 H 11.167967 9.505737 12.116071 10.595912 11.863546 42 H 9.267097 8.844341 10.465033 10.091684 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871565 8.744925 10.700537 9.666188 10.613159 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525656 3.316513 0.000000 34 H 10.042060 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555720 3.492005 3.459659 39 H 10.549098 4.303485 4.500032 4.654179 3.452649 40 H 13.996527 4.535662 6.139005 4.710074 6.449230 41 H 13.014380 5.802454 6.568517 6.208113 5.489295 42 H 12.167158 4.674465 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583007 5.177586 5.960976 44 H 11.668117 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825703 6.881528 6.736957 46 H 4.595249 5.571590 4.830422 6.194138 3.668963 47 H 2.673512 8.947458 7.715794 9.021613 8.206356 48 H 2.673172 8.046935 7.012828 8.528806 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104051 4.639254 2.387842 0.000000 40 H 4.960543 6.192839 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724705 2.500611 4.299698 42 H 6.162541 6.978822 4.552290 5.275180 4.177124 43 H 6.856770 5.698229 6.559154 8.254743 9.361436 44 H 7.136285 8.290829 3.751837 4.565412 6.644436 45 H 8.031276 6.813739 7.362315 9.210994 11.165105 46 H 5.407508 4.681465 4.687159 6.078933 9.574620 47 H 9.740697 8.542522 8.813429 10.690442 13.293835 48 H 7.737331 6.977528 6.755382 8.162063 12.009007 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422132 7.509674 0.000000 44 H 5.473250 4.164447 9.284218 0.000000 45 H 11.576962 9.168727 2.217595 10.168292 0.000000 46 H 8.515172 8.369231 4.798170 8.110248 4.296964 47 H 13.152769 11.223703 4.673012 11.555616 2.455545 48 H 10.572270 10.600293 6.336224 9.806962 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831357412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2460 922. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2906 1152. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 1 cycles NFock= 1 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 -0.000000622 -0.000004488 -0.000002142 2 9 -0.000000411 -0.000003176 -0.000002534 3 9 0.000000435 0.000002265 -0.000003305 4 8 0.000000295 0.000002005 0.000000667 5 7 -0.000000368 -0.000001627 0.000003103 6 7 -0.000000003 -0.000000295 -0.000001148 7 7 -0.000000039 0.000000270 0.000004486 8 7 -0.000000377 -0.000001713 0.000005129 9 7 0.000000453 0.000003363 0.000003491 10 6 0.000000042 0.000000087 -0.000000448 11 6 0.000000000 -0.000000495 -0.000002623 12 6 -0.000000320 -0.000001973 0.000001263 13 6 0.000000144 0.000000666 -0.000001194 14 6 0.000000351 0.000001612 -0.000004168 15 6 -0.000000195 -0.000001506 -0.000001927 16 6 -0.000000131 -0.000000995 -0.000002185 17 6 0.000000451 0.000002905 -0.000001019 18 6 -0.000000185 -0.000001704 -0.000000684 19 6 0.000000020 -0.000000490 -0.000002960 20 6 0.000000515 0.000003465 -0.000001667 21 6 -0.000000503 -0.000002699 0.000003439 22 6 -0.000000563 -0.000004018 -0.000001093 23 6 0.000000343 0.000001752 -0.000002597 24 6 -0.000000061 -0.000000650 0.000000275 25 6 -0.000000129 0.000000132 0.000005678 26 6 -0.000000366 -0.000001996 0.000000708 27 6 0.000000215 0.000001735 0.000000648 28 6 -0.000000232 -0.000000990 0.000001660 29 6 0.000000361 0.000002786 0.000001379 30 6 0.000000177 0.000001431 0.000001964 31 6 0.000000278 0.000002479 0.000002808 32 1 -0.000000182 -0.000001836 -0.000003597 33 1 -0.000000366 -0.000002104 0.000002095 34 1 -0.000000553 -0.000003606 0.000000394 35 1 0.000000522 0.000002961 -0.000003228 36 1 0.000000461 0.000002321 -0.000004705 37 1 0.000000320 0.000001160 -0.000005746 38 1 0.000000249 0.000002120 0.000002236 39 1 0.000000646 0.000004221 -0.000000239 40 1 -0.000000169 -0.000001832 -0.000003693 41 1 0.000000817 0.000005216 -0.000001463 42 1 -0.000000689 -0.000004261 0.000002463 43 1 -0.000000795 -0.000005458 -0.000000838 44 1 0.000000029 0.000001400 0.000006999 45 1 -0.000000579 -0.000003852 0.000000499 46 1 0.000000414 0.000002792 0.000000159 47 1 -0.000000352 -0.000002030 0.000002006 48 1 0.000000653 0.000004651 0.000001653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006999 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000013 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 20 111 Trust test= 0.00D+00 RLast= 6.30D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -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 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00107 0.00217 0.00291 0.00486 0.00546 Eigenvalues --- 0.00565 0.00999 0.01328 0.01471 0.01480 Eigenvalues --- 0.01527 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02112 0.02119 0.02130 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02288 0.02357 Eigenvalues --- 0.02381 0.02472 0.02908 0.03917 0.04124 Eigenvalues --- 0.04733 0.04936 0.05101 0.05486 0.05635 Eigenvalues --- 0.05677 0.05919 0.06316 0.06523 0.07071 Eigenvalues --- 0.07875 0.08234 0.08292 0.09310 0.12356 Eigenvalues --- 0.14634 0.15728 0.15770 0.15991 0.16000 Eigenvalues --- 0.16001 0.16005 0.16010 0.16013 0.16025 Eigenvalues --- 0.16067 0.16078 0.16156 0.16416 0.17387 Eigenvalues --- 0.17666 0.19449 0.19709 0.21232 0.21982 Eigenvalues --- 0.22593 0.23038 0.23414 0.23479 0.23854 Eigenvalues --- 0.24205 0.24330 0.24719 0.24952 0.25001 Eigenvalues --- 0.25145 0.25303 0.25816 0.26022 0.27147 Eigenvalues --- 0.27711 0.29044 0.29593 0.30507 0.31186 Eigenvalues --- 0.32332 0.33226 0.33872 0.34350 0.34417 Eigenvalues --- 0.34506 0.34545 0.34702 0.34836 0.35369 Eigenvalues --- 0.35386 0.35489 0.35517 0.35580 0.35658 Eigenvalues --- 0.35698 0.35831 0.36033 0.36152 0.36805 Eigenvalues --- 0.37072 0.41729 0.42097 0.42438 0.43294 Eigenvalues --- 0.43315 0.44148 0.45245 0.45381 0.45919 Eigenvalues --- 0.46775 0.47036 0.47296 0.47430 0.47787 Eigenvalues --- 0.47938 0.48328 0.49786 0.50546 0.51261 Eigenvalues --- 0.52220 0.53646 0.54568 0.55631 0.59255 Eigenvalues --- 0.62911 0.63162 1.22834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.66263115D-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= 1.06750351D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001078 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 3.31933 -0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92150 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.188917D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463333 2.590220 2 9 0 -3.559236 -1.032244 1.725578 3 9 0 -6.951385 -0.992164 -1.509288 4 8 0 -0.808943 0.390013 -1.203141 5 7 0 -2.248181 1.997365 0.860098 6 7 0 1.598801 -1.026100 0.197808 7 7 0 -2.025976 2.787795 -0.225272 8 7 0 -3.928463 3.412567 0.843231 9 7 0 8.788626 0.601328 -1.730258 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504852 0.246830 12 6 0 -1.420194 0.829668 1.081705 13 6 0 -2.986391 -0.387952 -0.484413 14 6 0 -0.758663 -2.413162 -0.975015 15 6 0 0.514968 -1.314131 0.856835 16 6 0 -3.938973 -0.816878 0.439990 17 6 0 -3.441783 -0.172454 -1.786960 18 6 0 2.686995 -0.897977 1.032970 19 6 0 -5.272551 -1.026811 0.130729 20 6 0 -4.769497 -0.370988 -2.151258 21 6 0 -3.388889 2.375581 1.466483 22 6 0 2.413389 -1.098334 2.367218 23 6 0 -5.663614 -0.796054 -1.180324 24 6 0 3.994998 -0.576526 0.459339 25 6 0 -3.062772 3.616442 -0.179601 26 6 0 5.137463 -0.439718 1.264467 27 6 0 4.124794 -0.398485 -0.927111 28 6 0 6.368044 -0.137375 0.709302 29 6 0 5.351217 -0.096032 -1.494302 30 6 0 6.486148 0.037157 -0.679483 31 6 0 7.750338 0.347185 -1.256326 32 1 0 -1.484368 -1.973053 1.002710 33 1 0 -0.378955 1.148509 1.184844 34 1 0 -1.743001 0.371843 2.017647 35 1 0 -0.114835 -1.967034 -1.734309 36 1 0 -1.749478 -2.572386 -1.408169 37 1 0 -0.344341 -3.385409 -0.699422 38 1 0 -1.062431 1.327943 -1.271243 39 1 0 -2.720118 0.155206 -2.527647 40 1 0 -5.976211 -1.355166 0.885319 41 1 0 -5.111553 -0.201547 -3.165475 42 1 0 -3.769936 1.876577 2.347009 43 1 0 3.086804 -1.061550 3.211686 44 1 0 -3.185820 4.400343 -0.913671 45 1 0 5.065963 -0.571279 2.339739 46 1 0 3.243811 -0.501710 -1.551125 47 1 0 7.244004 -0.034455 1.340912 48 1 0 5.441036 0.039068 -2.567066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422814 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502878 4.261963 6.303470 0.000000 5 N 4.898922 3.412691 6.055692 2.985288 0.000000 6 N 2.573682 5.379542 8.719003 3.124943 4.937534 7 N 5.808848 4.555151 6.340066 2.861250 1.360949 8 N 6.984103 4.546560 5.837299 4.801549 2.196913 9 N 9.350947 12.925984 15.822010 9.614356 11.422345 10 C 3.771017 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503228 2.908056 6.373884 2.405711 1.448513 13 C 4.961955 2.372198 4.139640 2.421380 2.835913 14 C 3.988682 4.128358 6.376087 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204932 1.357689 3.592358 3.735446 3.309870 17 C 6.201117 3.618143 3.614738 2.754826 3.624875 18 C 2.543710 6.285948 9.968466 4.345192 5.724409 19 C 6.526275 2.340731 2.347198 4.869333 4.338714 20 C 7.363040 4.114832 2.357672 4.142950 4.586327 21 C 5.760770 3.421903 5.734833 4.210166 1.346093 22 C 1.710956 6.007356 10.135954 5.034488 5.795257 23 C 7.475525 3.595616 1.343515 4.997510 4.861244 24 C 3.976589 7.673167 11.129759 5.174542 6.764821 25 C 6.932883 5.048413 6.174839 4.066599 2.089484 26 C 4.689985 8.729049 12.415279 6.491324 7.787851 27 C 4.984894 8.153695 11.107346 5.003967 7.039107 28 C 6.064859 10.019207 13.529967 7.446121 8.878017 29 C 6.297766 9.520520 12.335205 6.186160 8.226564 30 C 6.765227 10.384493 13.502421 7.322368 9.083019 31 C 8.184376 11.777141 14.764772 8.559553 10.352426 32 H 2.793325 2.390134 6.095946 3.302432 4.045735 33 H 3.175949 3.893876 7.418738 2.542180 2.078466 34 H 3.153494 2.314190 6.436385 3.353546 2.058507 35 H 4.440151 4.970769 6.909372 2.513881 5.196015 36 H 4.847510 3.932892 5.437570 3.114876 5.126048 37 H 3.965923 4.664071 7.073650 3.837108 5.918696 38 H 5.100155 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884983 40 H 6.946316 2.579163 2.610916 5.840204 5.013812 41 H 8.316083 5.198283 2.598656 4.765832 5.407343 42 H 5.630732 2.981915 5.763881 4.856019 2.131017 43 H 2.444739 6.810230 11.093135 6.064204 6.583995 44 H 7.886945 6.051287 6.604042 4.670769 3.130451 45 H 4.407689 8.659316 12.625720 6.927525 7.892020 46 H 4.925533 7.569657 10.207072 4.164262 6.497796 47 H 6.759200 10.856038 14.510338 8.455905 9.719108 48 H 7.127218 10.028928 12.480161 6.406691 8.643173 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619681 11.135584 13.275928 0.000000 10 C 3.257053 2.981434 4.402368 10.464482 0.000000 11 C 2.489190 4.477514 5.835595 10.055905 1.558428 12 C 3.652325 2.430931 3.608276 10.591472 1.545994 13 C 4.679385 3.327900 4.134499 11.881996 1.529523 14 C 2.976087 5.405381 6.876974 10.040332 2.541310 15 C 1.300759 4.945012 6.487367 8.877806 2.539051 16 C 5.547015 4.134707 4.248637 12.988959 2.566929 17 C 5.484114 3.634068 4.472934 12.254993 2.548076 18 C 1.377707 6.113934 7.898169 6.863909 4.426149 19 C 6.871680 5.021773 4.692793 14.276933 3.859007 20 C 6.819274 4.605892 4.897917 13.599461 3.841158 21 C 6.169119 2.211219 1.324735 12.714519 3.513282 22 C 2.318429 6.444452 7.930312 7.766711 4.747156 23 C 7.395596 5.195046 4.981768 14.530049 4.325591 24 C 2.451993 6.931051 8.879272 5.400051 5.563462 25 C 6.589833 1.328040 1.355423 12.326844 4.068479 26 C 3.742156 7.996938 9.859440 4.835612 6.806828 27 C 2.835486 6.962538 9.083677 4.836941 5.711508 28 C 4.878230 8.938099 10.892111 3.515160 7.933161 29 C 4.220057 8.021837 10.192487 3.515362 7.011802 30 C 5.078022 8.957040 11.053333 2.593033 8.031030 31 C 6.468525 10.128966 12.255574 1.169291 9.356528 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100756 2.718154 4.223939 9.635443 2.160940 34 H 4.053850 3.308713 3.924474 11.180994 2.202421 35 H 2.748633 5.342101 7.080083 9.266505 2.814870 36 H 4.022579 5.496111 6.755475 11.010351 2.758400 37 H 3.185461 6.415696 7.838251 10.018372 3.494471 38 H 3.844709 2.038048 4.126839 9.888478 1.933413 39 H 5.241818 3.565570 4.840797 11.544957 2.714131 40 H 7.613263 5.831115 5.189058 15.121823 4.720514 41 H 7.551186 5.205933 5.525509 13.997122 4.713092 42 H 6.470545 3.238572 2.155399 13.265288 3.897932 43 H 3.361379 7.264341 8.651085 7.726496 5.755019 44 H 7.319445 2.102247 2.148005 12.589150 4.909543 45 H 4.100725 8.255802 9.950390 5.638981 7.042285 46 H 2.457602 6.352117 8.514460 5.656302 4.991704 47 H 5.844515 9.815832 11.702721 3.496020 8.886741 48 H 4.851997 8.294321 10.526069 3.496104 7.386433 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456022 5.894903 4.266187 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807437 2.440928 4.651968 6.153350 21 C 4.798407 2.532521 3.406628 5.984235 5.406084 22 C 3.907445 4.479519 6.147688 4.791786 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629300 7.047412 5.294138 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681886 8.310130 6.608636 4.722099 27 C 5.223539 6.024168 7.124959 5.282933 4.129372 28 C 7.354531 7.856876 9.433620 7.668513 5.972019 29 C 6.587099 7.303748 8.403618 6.555104 5.513702 30 C 7.547082 8.138802 9.484079 7.653672 6.311992 31 C 8.918645 9.476172 10.789514 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852355 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507359 1.090905 2.745353 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585316 4.907082 40 H 5.174514 5.056615 3.427929 5.639415 6.491372 41 H 5.617772 5.720846 3.426245 5.351355 7.005324 42 H 4.940577 2.866759 3.709311 6.205278 5.546318 43 H 4.943032 5.331655 7.141328 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233167 7.034610 45 H 6.338191 6.753927 8.535212 6.950280 4.843799 46 H 4.576507 5.518814 6.321885 4.472735 3.728925 47 H 8.292500 8.711040 10.397968 8.663974 6.866719 48 H 7.056637 7.811213 8.691450 6.854512 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398247 4.132817 6.915236 4.112018 4.747396 22 C 6.644241 7.238612 1.376670 8.005041 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147340 25 C 4.561354 4.133157 7.410137 5.151624 4.764446 26 C 9.121607 9.109671 2.503674 10.488014 10.479492 27 C 8.189528 7.618630 2.481668 9.477548 8.978179 28 C 10.332902 10.122513 3.772718 11.688854 11.501400 29 C 9.516761 8.798201 3.758763 10.787563 10.145740 30 C 10.519779 9.991710 4.270894 11.834504 11.358796 31 C 11.868973 11.216736 5.694624 13.168425 12.572308 32 H 2.771007 3.854334 4.307780 4.000757 4.827649 33 H 4.134161 4.467380 3.689339 5.458064 5.719730 34 H 2.953701 4.202042 4.712419 4.239624 5.204924 35 H 4.546918 3.780460 4.080559 5.564568 4.938328 36 H 3.360266 2.960922 5.333395 4.143556 3.810361 37 H 4.562564 4.593470 4.286898 5.526246 5.547663 38 H 3.975308 2.859803 4.931766 5.023495 4.171706 39 H 3.352227 1.084794 6.559273 3.870277 2.149071 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304543 4.625572 7.149603 3.949609 5.126898 43 H 7.556699 8.270393 2.221127 8.909115 9.537269 44 H 5.442337 4.662470 8.145647 5.907556 5.177379 45 H 9.206424 9.464167 2.733837 10.581688 10.814132 46 H 7.460312 6.697851 2.672942 8.696712 8.036813 47 H 11.246459 11.135021 4.648315 12.614019 12.515299 48 H 9.887345 8.919517 4.628504 11.099331 10.227220 21 22 23 24 25 21 C 0.000000 22 C 6.822452 0.000000 23 C 4.715849 8.826914 0.000000 24 C 8.015676 2.532543 9.799258 0.000000 25 C 2.087027 7.661837 5.218807 8.234157 0.000000 26 C 8.981392 3.011713 11.080038 1.404342 9.261837 27 C 8.359436 3.777738 9.799751 1.403848 8.266772 28 C 10.103763 4.394477 12.196940 2.426249 10.189288 29 C 9.553249 4.954471 11.041517 2.426297 9.290108 30 C 10.372548 5.211439 12.188593 2.807018 10.209948 31 C 11.645190 6.610796 13.462796 4.230760 11.347719 32 H 4.770001 4.221318 4.859739 5.680580 5.927198 33 H 3.262626 3.774056 6.107615 4.757475 3.892978 34 H 2.650980 4.422578 5.192514 6.020993 4.134866 35 H 6.310531 4.895822 5.697986 4.861720 6.502511 36 H 5.952620 5.809978 4.304385 6.361607 6.444821 37 H 6.866544 4.715937 5.935544 5.297396 7.529010 38 H 3.742339 5.586282 5.068581 5.674461 3.229594 39 H 4.618484 7.203053 3.374069 7.385817 4.196533 40 H 4.577167 8.523343 2.162685 10.010632 5.859955 41 H 5.573527 9.382946 2.144536 9.808626 5.262128 42 H 1.081447 6.861780 4.813632 8.359140 3.148170 43 H 7.536193 1.080725 9.794389 2.938618 8.438111 44 H 3.131458 8.505929 5.763081 8.844124 1.080972 45 H 8.996171 2.704569 11.294476 2.164001 9.484747 46 H 7.834378 4.049565 8.919997 2.147520 7.655929 47 H 10.903323 5.051731 13.173582 3.409847 11.039504 48 H 9.984808 5.899787 11.222020 3.410148 9.529551 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802079 6.137277 8.069459 7.515550 8.390461 33 H 5.741052 5.209348 6.884885 6.446827 7.200032 34 H 6.968981 6.610297 8.231654 7.929730 8.666338 35 H 6.237947 4.591990 7.165654 5.782385 6.978711 36 H 7.689032 6.282064 8.735395 7.520612 8.669846 37 H 6.525652 5.380216 7.588830 6.625044 7.640022 38 H 6.927708 5.477800 7.828261 6.573609 7.680973 39 H 8.745036 7.051320 9.651846 8.141091 9.390686 40 H 11.157758 10.306816 12.405428 11.642965 12.637150 41 H 11.167965 9.505744 12.116070 10.595919 11.863549 42 H 9.267086 8.844351 10.465025 10.091694 10.850364 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871551 8.744943 10.700526 9.666205 10.613162 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525657 3.316513 0.000000 34 H 10.042061 2.568175 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711521 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867187 4.030567 2.555719 3.492005 3.459659 39 H 10.549102 4.303485 4.500032 4.654179 3.452649 40 H 13.996528 4.535661 6.139005 4.710073 6.449230 41 H 13.014384 5.802454 6.568517 6.208113 5.489296 42 H 12.167160 4.674465 3.657795 2.545815 6.692553 43 H 6.610311 5.158102 4.583005 5.177582 5.960977 44 H 11.668122 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830772 5.825683 6.881513 6.736963 46 H 4.595249 5.571588 4.830444 6.194152 3.668955 47 H 2.673512 8.947459 7.715780 9.021603 8.206361 48 H 2.673172 8.046934 7.012844 8.528817 5.965369 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104051 4.639254 2.387842 0.000000 40 H 4.960543 6.192839 5.999589 4.952950 0.000000 41 H 4.473539 6.240569 4.724706 2.500611 4.299698 42 H 6.162540 6.978821 4.552289 5.275179 4.177122 43 H 6.856771 5.698231 6.559152 8.254743 9.361433 44 H 7.136285 8.290829 3.751837 4.565412 6.644436 45 H 8.031282 6.813752 7.362299 9.210988 11.165099 46 H 5.407501 4.681448 4.687183 6.078946 9.574626 47 H 9.740701 8.542531 8.813419 10.690437 13.293831 48 H 7.737327 6.977516 6.755401 8.162075 12.009013 41 42 43 44 45 41 H 0.000000 42 H 6.042021 0.000000 43 H 10.422132 7.509670 0.000000 44 H 5.473250 4.164447 9.284216 0.000000 45 H 11.576956 9.168706 2.217595 10.168266 0.000000 46 H 8.515182 8.369251 4.798170 8.110280 4.296964 47 H 13.152765 11.223688 4.673011 11.555597 2.455545 48 H 10.572281 10.600311 6.336224 9.806991 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935859 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831786391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1335 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2262 2135. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000694 -0.000004499 -0.000002186 2 9 -0.000000418 -0.000003161 -0.000002586 3 9 0.000000524 0.000002284 -0.000003285 4 8 0.000000304 0.000001941 0.000000641 5 7 -0.000000450 -0.000001753 0.000003373 6 7 0.000000002 -0.000000338 -0.000001094 7 7 0.000000075 0.000000302 0.000004317 8 7 -0.000000192 -0.000001866 0.000005142 9 7 0.000000544 0.000003382 0.000003456 10 6 0.000000133 0.000000065 -0.000000425 11 6 0.000000054 -0.000000529 -0.000002597 12 6 -0.000000325 -0.000002011 0.000001268 13 6 0.000000185 0.000000662 -0.000001087 14 6 0.000000366 0.000001616 -0.000004157 15 6 -0.000000246 -0.000001485 -0.000001907 16 6 -0.000000297 -0.000001055 -0.000002080 17 6 0.000000431 0.000002938 -0.000001119 18 6 -0.000000081 -0.000001639 -0.000000768 19 6 0.000000095 -0.000000450 -0.000003043 20 6 0.000000407 0.000003440 -0.000001663 21 6 -0.000000597 -0.000002568 0.000003342 22 6 -0.000000516 -0.000004014 -0.000001133 23 6 0.000000294 0.000001711 -0.000002518 24 6 0.000000048 -0.000000645 0.000000396 25 6 -0.000000369 0.000000288 0.000005735 26 6 -0.000000491 -0.000001993 0.000000574 27 6 0.000000121 0.000001690 0.000000789 28 6 -0.000000360 -0.000001031 0.000001860 29 6 0.000000263 0.000002770 0.000001266 30 6 0.000000260 0.000001442 0.000002013 31 6 0.000000270 0.000002484 0.000002785 32 1 -0.000000185 -0.000001836 -0.000003602 33 1 -0.000000348 -0.000002090 0.000002084 34 1 -0.000000546 -0.000003600 0.000000386 35 1 0.000000526 0.000002965 -0.000003236 36 1 0.000000450 0.000002324 -0.000004710 37 1 0.000000314 0.000001167 -0.000005749 38 1 0.000000232 0.000002179 0.000002226 39 1 0.000000696 0.000004239 -0.000000266 40 1 -0.000000148 -0.000001824 -0.000003715 41 1 0.000000834 0.000005221 -0.000001479 42 1 -0.000000650 -0.000004245 0.000002414 43 1 -0.000000784 -0.000005462 -0.000000829 44 1 0.000000054 0.000001393 0.000006985 45 1 -0.000000570 -0.000003865 0.000000458 46 1 0.000000423 0.000002814 0.000000137 47 1 -0.000000313 -0.000002031 0.000001983 48 1 0.000000673 0.000004674 0.000001604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006985 RMS 0.000002228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000048 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 20 112 Trust test= 0.00D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -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 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00109 0.00221 0.00284 0.00486 0.00544 Eigenvalues --- 0.00567 0.00999 0.01328 0.01471 0.01480 Eigenvalues --- 0.01527 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02112 0.02119 0.02129 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02288 0.02357 Eigenvalues --- 0.02380 0.02472 0.02907 0.03919 0.04126 Eigenvalues --- 0.04730 0.04935 0.05100 0.05486 0.05635 Eigenvalues --- 0.05677 0.05921 0.06315 0.06523 0.07067 Eigenvalues --- 0.07877 0.08237 0.08295 0.09310 0.12358 Eigenvalues --- 0.14635 0.15730 0.15778 0.15990 0.16001 Eigenvalues --- 0.16001 0.16006 0.16010 0.16014 0.16027 Eigenvalues --- 0.16068 0.16078 0.16155 0.16416 0.17376 Eigenvalues --- 0.17663 0.19450 0.19674 0.21226 0.21980 Eigenvalues --- 0.22593 0.23020 0.23413 0.23483 0.23854 Eigenvalues --- 0.24209 0.24320 0.24720 0.24949 0.25002 Eigenvalues --- 0.25144 0.25308 0.25818 0.26024 0.27146 Eigenvalues --- 0.27706 0.29029 0.29609 0.30513 0.31189 Eigenvalues --- 0.32320 0.33250 0.33863 0.34349 0.34413 Eigenvalues --- 0.34506 0.34546 0.34706 0.34835 0.35369 Eigenvalues --- 0.35388 0.35490 0.35515 0.35580 0.35657 Eigenvalues --- 0.35679 0.35837 0.36020 0.36150 0.36808 Eigenvalues --- 0.37050 0.41724 0.42122 0.42422 0.43237 Eigenvalues --- 0.43347 0.44153 0.45242 0.45397 0.45960 Eigenvalues --- 0.46775 0.47038 0.47295 0.47441 0.47809 Eigenvalues --- 0.47953 0.48359 0.49815 0.50616 0.51357 Eigenvalues --- 0.52229 0.53659 0.54560 0.55633 0.59241 Eigenvalues --- 0.62911 0.63160 1.22802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.34915291D-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= 1.08856419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000938 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 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2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00116 D104 3.14079 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.365453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756760 -1.463335 2.590220 2 9 0 -3.559234 -1.032239 1.725581 3 9 0 -6.951387 -0.992167 -1.509280 4 8 0 -0.808945 0.390010 -1.203146 5 7 0 -2.248179 1.997367 0.860092 6 7 0 1.598802 -1.026099 0.197808 7 7 0 -2.025976 2.787794 -0.225281 8 7 0 -3.928461 3.412569 0.843226 9 7 0 8.788627 0.601332 -1.730252 10 6 0 -1.522583 -0.148613 -0.111017 11 6 0 -0.843423 -1.504852 0.246829 12 6 0 -1.420192 0.829670 1.081700 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975014 15 6 0 0.514968 -1.314130 0.856835 16 6 0 -3.938973 -0.816877 0.439993 17 6 0 -3.441786 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032971 19 6 0 -5.272551 -1.026810 0.130735 20 6 0 -4.769501 -0.370993 -2.151254 21 6 0 -3.388886 2.375585 1.466479 22 6 0 2.413389 -1.098336 2.367218 23 6 0 -5.663616 -0.796056 -1.180318 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179609 26 6 0 5.137466 -0.439734 1.264467 27 6 0 4.124792 -0.398468 -0.927107 28 6 0 6.368047 -0.137390 0.709303 29 6 0 5.351214 -0.096014 -1.494298 30 6 0 6.486148 0.037159 -0.679480 31 6 0 7.750338 0.347188 -1.256322 32 1 0 -1.484368 -1.973052 1.002709 33 1 0 -0.378952 1.148512 1.184837 34 1 0 -1.742997 0.371847 2.017643 35 1 0 -0.114833 -1.967036 -1.734308 36 1 0 -1.749477 -2.572387 -1.408170 37 1 0 -0.344341 -3.385410 -0.699420 38 1 0 -1.062433 1.327940 -1.271250 39 1 0 -2.720122 0.155200 -2.527649 40 1 0 -5.976210 -1.355163 0.885327 41 1 0 -5.111558 -0.201555 -3.165471 42 1 0 -3.769931 1.876583 2.347007 43 1 0 3.086803 -1.061552 3.211686 44 1 0 -3.185822 4.400341 -0.913680 45 1 0 5.065968 -0.571311 2.339738 46 1 0 3.243807 -0.501681 -1.551120 47 1 0 7.244009 -0.034483 1.340912 48 1 0 5.441031 0.039101 -2.567060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422810 0.000000 3 F 8.743194 4.687498 0.000000 4 O 4.502882 4.261963 6.303470 0.000000 5 N 4.898924 3.412690 6.055692 2.985288 0.000000 6 N 2.573682 5.379541 8.719004 3.124945 4.937532 7 N 5.808852 4.555151 6.340066 2.861250 1.360949 8 N 6.984105 4.546559 5.837299 4.801550 2.196913 9 N 9.350947 12.925982 15.822014 9.614358 11.422341 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128211 6.376049 2.386236 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961954 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128361 6.376089 2.812891 5.003904 15 C 1.756516 4.175321 7.838917 2.983348 4.312888 16 C 5.204929 1.357689 3.592358 3.735446 3.309869 17 C 6.201117 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285946 9.968467 4.345196 5.724408 19 C 6.526272 2.340731 2.347198 4.869333 4.338714 20 C 7.363039 4.114832 2.357672 4.142950 4.586328 21 C 5.760771 3.421903 5.734833 4.210166 1.346093 22 C 1.710956 6.007353 10.135953 5.034492 5.795258 23 C 7.475523 3.595616 1.343514 4.997510 4.861244 24 C 3.976589 7.673165 11.129761 5.174545 6.764820 25 C 6.932886 5.048412 6.174838 4.066599 2.089484 26 C 4.689984 8.729047 12.415282 6.491332 7.787858 27 C 4.984894 8.153691 11.107346 5.003963 7.039095 28 C 6.064858 10.019205 13.529970 7.446128 8.878022 29 C 6.297766 9.520516 12.335207 6.186158 8.226553 30 C 6.765227 10.384490 13.502423 7.322370 9.083015 31 C 8.184376 11.777138 14.764776 8.559555 10.352422 32 H 2.793324 2.390134 6.095943 3.302432 4.045736 33 H 3.175955 3.893876 7.418738 2.542180 2.078466 34 H 3.153494 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970772 6.909376 2.513880 5.196015 36 H 4.847509 3.932896 5.437572 3.114873 5.126048 37 H 3.965921 4.664073 7.073651 3.837108 5.918696 38 H 5.100159 4.559107 6.333982 0.973964 2.529179 39 H 6.395384 4.494895 4.500793 2.337101 3.884984 40 H 6.946312 2.579162 2.610915 5.840204 5.013812 41 H 8.316083 5.198283 2.598656 4.765832 5.407343 42 H 5.630732 2.981914 5.763882 4.856020 2.131017 43 H 2.444739 6.810226 11.093133 6.064209 6.583997 44 H 7.886949 6.051286 6.604041 4.670770 3.130452 45 H 4.407688 8.659316 12.625723 6.927536 7.892034 46 H 4.925533 7.569652 10.207071 4.164252 6.497776 47 H 6.759200 10.856037 14.510342 8.455915 9.719117 48 H 7.127218 10.028924 12.480163 6.406684 8.643156 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619681 11.135582 13.275924 0.000000 10 C 3.257053 2.981434 4.402368 10.464482 0.000000 11 C 2.489190 4.477514 5.835596 10.055906 1.558427 12 C 3.652323 2.430931 3.608276 10.591468 1.545994 13 C 4.679385 3.327900 4.134499 11.881997 1.529524 14 C 2.976088 5.405381 6.876974 10.040334 2.541309 15 C 1.300759 4.945013 6.487367 8.877806 2.539051 16 C 5.547014 4.134706 4.248637 12.988959 2.566930 17 C 5.484116 3.634068 4.472935 12.254998 2.548077 18 C 1.377707 6.113936 7.898169 6.863909 4.426150 19 C 6.871680 5.021772 4.692793 14.276934 3.859007 20 C 6.819276 4.605891 4.897918 13.599466 3.841158 21 C 6.169117 2.211219 1.324735 12.714514 3.513283 22 C 2.318429 6.444456 7.930313 7.766711 4.747157 23 C 7.395597 5.195045 4.981768 14.530053 4.325591 24 C 2.451993 6.931052 8.879271 5.400051 5.563462 25 C 6.589833 1.328040 1.355423 12.326842 4.068480 26 C 3.742156 7.996949 9.859447 4.835612 6.806831 27 C 2.835486 6.962526 9.083664 4.836941 5.711503 28 C 4.878230 8.938108 10.892117 3.515160 7.933164 29 C 4.220057 8.021826 10.192474 3.515362 7.011798 30 C 5.078022 8.957039 11.053330 2.593033 8.031029 31 C 6.468525 10.128965 12.255570 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937594 2.137855 33 H 3.100753 2.718155 4.223939 9.635437 2.160940 34 H 4.053846 3.308714 3.924474 11.180987 2.202421 35 H 2.748633 5.342101 7.080084 9.266506 2.814870 36 H 4.022579 5.496110 6.755476 11.010352 2.758399 37 H 3.185463 6.415696 7.838251 10.018375 3.494471 38 H 3.844711 2.038049 4.126839 9.888479 1.933413 39 H 5.241820 3.565570 4.840799 11.544963 2.714132 40 H 7.613262 5.831113 5.189057 15.121823 4.720515 41 H 7.551188 5.205933 5.525510 13.997129 4.713092 42 H 6.470542 3.238572 2.155398 13.265281 3.897933 43 H 3.361379 7.264345 8.651086 7.726495 5.755020 44 H 7.319445 2.102247 2.148005 12.589149 4.909543 45 H 4.100724 8.255821 9.950407 5.638981 7.042292 46 H 2.457602 6.352095 8.514438 5.656302 4.991695 47 H 5.844515 9.815846 11.702732 3.496020 8.886746 48 H 4.851997 8.294302 10.526050 3.496105 7.386427 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829458 4.500956 17 C 3.558520 3.649701 1.396586 3.588756 4.893769 18 C 3.667446 4.456021 5.894904 4.266187 2.218537 19 C 4.456364 4.380814 2.452156 4.849727 5.839962 20 C 4.738199 4.807438 2.440928 4.651969 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406083 22 C 3.907445 4.479520 6.147688 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168728 6.526354 24 C 4.931253 5.629298 7.047412 5.294138 3.579479 25 C 5.597769 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681890 8.310133 6.608633 4.722099 27 C 5.223539 6.024157 7.124957 5.282937 4.129372 28 C 7.354531 7.856878 9.433623 7.668511 5.972019 29 C 6.587099 7.303738 8.403616 6.555108 5.513702 30 C 7.547082 8.138798 9.484080 7.653673 6.311991 31 C 8.918646 9.476168 10.789515 8.949959 7.718548 32 H 1.096073 2.804570 2.641996 2.152147 2.110166 33 H 2.852355 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204902 3.047688 35 H 2.160871 4.177970 3.507362 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695369 3.765088 3.741320 39 H 3.738382 3.895142 2.130899 3.585315 4.907083 40 H 5.174514 5.056615 3.427929 5.639418 6.491370 41 H 5.617772 5.720846 3.426245 5.351356 7.005324 42 H 4.940577 2.866759 3.709312 6.205279 5.546316 43 H 4.943032 5.331656 7.141328 5.843195 3.496206 44 H 6.457935 4.455187 4.811632 7.233167 7.034611 45 H 6.338190 6.753937 8.535217 6.950275 4.843798 46 H 4.576507 5.518797 6.321880 4.472742 3.728925 47 H 8.292500 8.711046 10.397973 8.663971 6.866718 48 H 7.056637 7.811199 8.691447 6.854518 6.149829 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652943 6.785304 0.000000 19 C 1.384971 2.785529 8.011554 0.000000 20 C 2.757381 1.391026 8.125043 2.427062 0.000000 21 C 3.398246 4.132818 6.915234 4.112018 4.747397 22 C 6.644239 7.238613 1.376670 8.005039 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779132 1.463986 9.284299 9.147343 25 C 4.561354 4.133158 7.410139 5.151623 4.764446 26 C 9.121607 9.109676 2.503674 10.488015 10.479497 27 C 8.189525 7.618630 2.481668 9.477547 8.978180 28 C 10.332903 10.122518 3.772717 11.688855 11.501405 29 C 9.516759 8.798202 3.758762 10.787562 10.145742 30 C 10.519778 9.991713 4.270893 11.834504 11.358800 31 C 11.868973 11.216740 5.694624 13.168426 12.572313 32 H 2.771006 3.854332 4.307780 4.000756 4.827647 33 H 4.134161 4.467380 3.689338 5.458064 5.719730 34 H 2.953702 4.202042 4.712416 4.239625 5.204925 35 H 4.546921 3.780463 4.080559 5.564572 4.938332 36 H 3.360270 2.960921 5.333395 4.143560 3.810361 37 H 4.562565 4.593470 4.286899 5.526247 5.547663 38 H 3.975307 2.859803 4.931770 5.023495 4.171706 39 H 3.352227 1.084795 6.559276 3.870277 2.149071 40 H 2.153697 3.868231 8.676516 1.082756 3.412560 41 H 3.840957 2.165474 8.884219 3.401755 1.083674 42 H 3.304543 4.625574 7.149600 3.949610 5.126899 43 H 7.556697 8.270395 2.221127 8.909112 9.537269 44 H 5.442337 4.662470 8.145650 5.907555 5.177379 45 H 9.206426 9.464174 2.733837 10.581689 10.814138 46 H 7.460308 6.697847 2.672942 8.696709 8.036811 47 H 11.246461 11.135028 4.648314 12.614021 12.515306 48 H 9.887342 8.919516 4.628504 11.099329 10.227220 21 22 23 24 25 21 C 0.000000 22 C 6.822451 0.000000 23 C 4.715849 8.826913 0.000000 24 C 8.015674 2.532542 9.799260 0.000000 25 C 2.087027 7.661840 5.218806 8.234158 0.000000 26 C 8.981397 3.011712 11.080041 1.404341 9.261848 27 C 8.359424 3.777737 9.799751 1.403848 8.266761 28 C 10.103766 4.394476 12.196943 2.426249 10.189297 29 C 9.553237 4.954470 11.041518 2.426297 9.290097 30 C 10.372544 5.211438 12.188595 2.807018 10.209947 31 C 11.645185 6.610795 13.462799 4.230760 11.347717 32 H 4.770002 4.221317 4.859737 5.680579 5.927199 33 H 3.262626 3.774059 6.107615 4.757472 3.892978 34 H 2.650981 4.422576 5.192514 6.020988 4.134867 35 H 6.310532 4.895821 5.697990 4.861720 6.502512 36 H 5.952621 5.809977 4.304388 6.361607 6.444821 37 H 6.866544 4.715937 5.935545 5.297397 7.529011 38 H 3.742339 5.586287 5.068580 5.674464 3.229594 39 H 4.618486 7.203055 3.374069 7.385821 4.196534 40 H 4.577167 8.523340 2.162685 10.010630 5.859954 41 H 5.573528 9.382947 2.144536 9.808630 5.262128 42 H 1.081447 6.861778 4.813633 8.359136 3.148169 43 H 7.536193 1.080725 9.794387 2.938618 8.438115 44 H 3.131458 8.505933 5.763081 8.844126 1.080972 45 H 8.996184 2.704568 11.294479 2.164001 9.484767 46 H 7.834358 4.049564 8.919996 2.147520 7.655907 47 H 10.903332 5.051731 13.173586 3.409847 11.039519 48 H 9.984790 5.899787 11.222020 3.410148 9.529532 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384665 2.427245 0.000000 30 C 2.413566 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069458 7.515551 8.390461 33 H 5.741057 5.209334 6.884887 6.446814 7.200027 34 H 6.968981 6.610286 8.231652 7.929720 8.666332 35 H 6.237944 4.591993 7.165652 5.782387 6.978712 36 H 7.689030 6.282068 8.735393 7.520615 8.669847 37 H 6.525647 5.380224 7.588827 6.625052 7.640024 38 H 6.927718 5.477793 7.828270 6.573604 7.680976 39 H 8.745043 7.051320 9.651853 8.141092 9.390690 40 H 11.157757 10.306814 12.405427 11.642964 12.637150 41 H 11.167971 9.505746 12.116077 10.595922 11.863554 42 H 9.267089 8.844339 10.465025 10.091682 10.850358 43 H 2.895433 4.318184 4.228777 5.310942 5.282413 44 H 9.871564 8.744931 10.700537 9.666194 10.613162 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873247 2.147882 3.409555 1.084962 2.157599 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525652 3.316516 0.000000 34 H 10.042055 2.568177 1.776905 0.000000 35 H 8.212492 3.060543 4.277593 4.711521 0.000000 36 H 9.939490 2.498364 4.737838 4.517162 1.773380 37 H 8.931196 2.488304 4.909997 4.843103 1.770721 38 H 8.867189 4.030567 2.555719 3.492005 3.459658 39 H 10.549107 4.303484 4.500032 4.654180 3.452651 40 H 13.996528 4.535660 6.139005 4.710074 6.449234 41 H 13.014390 5.802451 6.568517 6.208113 5.489300 42 H 12.167154 4.674466 3.657795 2.545815 6.692554 43 H 6.610310 5.158102 4.583008 5.177580 5.960976 44 H 11.668121 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830770 5.825697 6.881518 6.736958 46 H 4.595249 5.571590 4.830422 6.194137 3.668962 47 H 2.673512 8.947458 7.715788 9.021604 8.206357 48 H 2.673173 8.046935 7.012826 8.528803 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962742 4.801907 0.000000 39 H 3.104048 4.639253 2.387842 0.000000 40 H 4.960548 6.192840 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724705 2.500612 4.299698 42 H 6.162542 6.978822 4.552289 5.275181 4.177123 43 H 6.856770 5.698230 6.559157 8.254746 9.361429 44 H 7.136284 8.290829 3.751838 4.565413 6.644435 45 H 8.031277 6.813742 7.362315 9.210997 11.165098 46 H 5.407508 4.681463 4.687167 6.078942 9.574623 47 H 9.740698 8.542525 8.813431 10.690447 13.293831 48 H 7.737332 6.977528 6.755389 8.162074 12.009011 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509668 0.000000 44 H 5.473250 4.164447 9.284220 0.000000 45 H 11.576963 9.168716 2.217594 10.168288 0.000000 46 H 8.515182 8.369232 4.798170 8.110257 4.296964 47 H 13.152773 11.223693 4.673010 11.555615 2.455545 48 H 10.572282 10.600294 6.336224 9.806971 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935860 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831690439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3183 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1301 815. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000537 -0.000004466 -0.000002084 2 9 -0.000000397 -0.000003207 -0.000002422 3 9 0.000000308 0.000002245 -0.000003325 4 8 0.000000267 0.000002075 0.000000705 5 7 -0.000000172 -0.000001546 0.000002865 6 7 -0.000000042 -0.000000265 -0.000001240 7 7 -0.000000228 0.000000240 0.000004624 8 7 -0.000000533 -0.000001493 0.000005029 9 7 0.000000207 0.000003305 0.000003586 10 6 -0.000000085 0.000000107 -0.000000466 11 6 -0.000000074 -0.000000474 -0.000002648 12 6 -0.000000326 -0.000001934 0.000001268 13 6 0.000000047 0.000000678 -0.000001447 14 6 0.000000332 0.000001614 -0.000004196 15 6 -0.000000072 -0.000001513 -0.000001966 16 6 0.000000157 -0.000000891 -0.000002337 17 6 0.000000488 0.000002869 -0.000000816 18 6 -0.000000478 -0.000001792 -0.000000550 19 6 -0.000000093 -0.000000545 -0.000002822 20 6 0.000000738 0.000003509 -0.000001667 21 6 -0.000000416 -0.000002849 0.000003502 22 6 -0.000000613 -0.000004043 -0.000000990 23 6 0.000000350 0.000001797 -0.000002792 24 6 -0.000000273 -0.000000664 0.000000049 25 6 0.000000075 0.000000006 0.000005656 26 6 -0.000000124 -0.000002000 0.000000974 27 6 0.000000394 0.000001834 0.000000320 28 6 0.000000015 -0.000000936 0.000001369 29 6 0.000000471 0.000002813 0.000001575 30 6 0.000000020 0.000001409 0.000001848 31 6 0.000000421 0.000002513 0.000002782 32 1 -0.000000173 -0.000001851 -0.000003572 33 1 -0.000000387 -0.000002118 0.000002104 34 1 -0.000000548 -0.000003619 0.000000421 35 1 0.000000522 0.000002956 -0.000003224 36 1 0.000000492 0.000002329 -0.000004688 37 1 0.000000325 0.000001148 -0.000005741 38 1 0.000000287 0.000002068 0.000002220 39 1 0.000000565 0.000004189 -0.000000169 40 1 -0.000000224 -0.000001858 -0.000003637 41 1 0.000000800 0.000005208 -0.000001444 42 1 -0.000000758 -0.000004312 0.000002573 43 1 -0.000000802 -0.000005456 -0.000000846 44 1 0.000000010 0.000001410 0.000007013 45 1 -0.000000601 -0.000003860 0.000000612 46 1 0.000000411 0.000002776 0.000000203 47 1 -0.000000379 -0.000002031 0.000002031 48 1 0.000000632 0.000004626 0.000001760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007013 RMS 0.000002228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000055 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 20 113 DE= 1.09D-11 DEPred=-1.37D-12 R=-7.99D+00 Trust test=-7.99D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -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 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00108 0.00219 0.00289 0.00486 0.00545 Eigenvalues --- 0.00566 0.00999 0.01328 0.01470 0.01480 Eigenvalues --- 0.01527 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02111 0.02119 0.02131 0.02156 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02288 0.02361 Eigenvalues --- 0.02381 0.02472 0.02908 0.03917 0.04127 Eigenvalues --- 0.04728 0.04936 0.05099 0.05486 0.05635 Eigenvalues --- 0.05677 0.05918 0.06313 0.06513 0.07070 Eigenvalues --- 0.07869 0.08231 0.08290 0.09310 0.12355 Eigenvalues --- 0.14638 0.15730 0.15768 0.15990 0.16000 Eigenvalues --- 0.16001 0.16006 0.16010 0.16016 0.16025 Eigenvalues --- 0.16068 0.16078 0.16157 0.16417 0.17378 Eigenvalues --- 0.17663 0.19453 0.19691 0.21250 0.21985 Eigenvalues --- 0.22593 0.23045 0.23413 0.23488 0.23851 Eigenvalues --- 0.24208 0.24315 0.24717 0.24959 0.25003 Eigenvalues --- 0.25137 0.25311 0.25819 0.26022 0.27141 Eigenvalues --- 0.27705 0.29056 0.29590 0.30499 0.31194 Eigenvalues --- 0.32318 0.33223 0.33867 0.34351 0.34411 Eigenvalues --- 0.34505 0.34546 0.34700 0.34835 0.35372 Eigenvalues --- 0.35388 0.35492 0.35522 0.35580 0.35657 Eigenvalues --- 0.35698 0.35846 0.36047 0.36159 0.36789 Eigenvalues --- 0.37077 0.41745 0.42146 0.42434 0.43217 Eigenvalues --- 0.43413 0.44163 0.45261 0.45360 0.45930 Eigenvalues --- 0.46774 0.47040 0.47298 0.47430 0.47813 Eigenvalues --- 0.47938 0.48334 0.49770 0.50484 0.51278 Eigenvalues --- 0.52209 0.53666 0.54559 0.55686 0.59294 Eigenvalues --- 0.62915 0.63202 1.22920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.70033733D-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= 1.08033002D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000458 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 -0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 -0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 -0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 -0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A22 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A25 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A26 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 -0.00000 0.00000 -0.00000 -0.00000 2.14108 A28 2.11251 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 -0.00000 0.00000 0.00000 0.00000 1.93257 A32 1.92747 -0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 0.00000 0.00000 0.00000 0.00000 1.98678 A37 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 -0.00000 0.00000 -0.00000 -0.00000 2.04509 A41 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A42 2.13349 0.00000 0.00000 0.00000 0.00000 2.13349 A43 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 2.00094 0.00000 0.00000 0.00000 0.00000 2.00094 A46 2.08128 -0.00000 0.00000 -0.00000 -0.00000 2.08128 A47 2.20096 0.00000 0.00000 0.00000 0.00000 2.20096 A48 2.04563 -0.00000 0.00000 -0.00000 -0.00000 2.04563 A49 2.11310 0.00000 0.00000 0.00000 0.00000 2.11310 A50 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A53 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A54 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A55 2.13616 0.00000 0.00000 0.00000 0.00000 2.13616 A56 2.21523 0.00000 0.00000 -0.00000 -0.00000 2.21523 A57 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A58 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A59 2.25044 0.00000 0.00000 0.00000 0.00000 2.25044 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A62 2.13043 -0.00000 0.00000 -0.00000 -0.00000 2.13043 A63 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A64 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A65 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A66 2.01609 0.00000 0.00000 0.00000 0.00000 2.01609 A67 2.11531 -0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 -0.00000 0.00000 -0.00000 -0.00000 2.15176 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A71 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A72 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 -0.00000 0.00000 -0.00000 -0.00000 2.07268 A74 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A75 2.09288 -0.00000 0.00000 0.00000 0.00000 2.09288 A76 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A77 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A78 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A79 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A80 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A81 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A82 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A83 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A84 3.14171 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14211 -0.00000 0.00000 0.00000 0.00000 3.14211 D1 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D2 -3.12823 0.00000 0.00000 0.00000 0.00000 -3.12823 D3 -0.00655 0.00000 0.00000 -0.00000 -0.00000 -0.00655 D4 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D5 -2.87460 0.00000 0.00000 0.00000 0.00000 -2.87460 D6 -0.79951 -0.00000 0.00000 -0.00000 -0.00000 -0.79951 D7 1.32431 0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.00384 0.00000 0.00000 0.00000 0.00000 3.00384 D9 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D10 -1.03696 0.00000 0.00000 0.00000 0.00000 -1.03696 D11 1.04758 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.197154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590223 2 9 0 -3.559238 -1.032242 1.725579 3 9 0 -6.951384 -0.992167 -1.509291 4 8 0 -0.808942 0.390012 -1.203140 5 7 0 -2.248181 1.997367 0.860096 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025976 2.787794 -0.225276 8 7 0 -3.928464 3.412568 0.843226 9 7 0 8.788624 0.601330 -1.730261 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246834 12 6 0 -1.420195 0.829669 1.081705 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975009 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816878 0.439990 17 6 0 -3.441782 -0.172457 -1.786961 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130728 20 6 0 -4.769495 -0.370992 -2.151259 21 6 0 -3.388890 2.375583 1.466480 22 6 0 2.413390 -1.098332 2.367220 23 6 0 -5.663613 -0.796056 -1.180325 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062773 3.616442 -0.179607 26 6 0 5.137467 -0.439734 1.264465 27 6 0 4.124790 -0.398469 -0.927109 28 6 0 6.368048 -0.137391 0.709299 29 6 0 5.351212 -0.096015 -1.494300 30 6 0 6.486147 0.037158 -0.679484 31 6 0 7.750336 0.347186 -1.256328 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378956 1.148511 1.184844 34 1 0 -1.743002 0.371845 2.017647 35 1 0 -0.114834 -1.967037 -1.734304 36 1 0 -1.749477 -2.572388 -1.408164 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062430 1.327941 -1.271244 39 1 0 -2.720116 0.155202 -2.527647 40 1 0 -5.976212 -1.355164 0.885319 41 1 0 -5.111550 -0.201553 -3.165477 42 1 0 -3.769938 1.876581 2.347007 43 1 0 3.086805 -1.061546 3.211687 44 1 0 -3.185820 4.400341 -0.913678 45 1 0 5.065971 -0.571310 2.339736 46 1 0 3.243804 -0.501681 -1.551120 47 1 0 7.244011 -0.034484 1.340907 48 1 0 5.441028 0.039099 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502878 4.261963 6.303470 0.000000 5 N 4.898923 3.412690 6.055692 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124941 4.937534 7 N 5.808849 4.555151 6.340066 2.861250 1.360949 8 N 6.984105 4.546560 5.837299 4.801550 2.196913 9 N 9.350947 12.925984 15.822006 9.614353 11.422344 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503229 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988682 4.128358 6.376086 2.812893 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624875 18 C 2.543710 6.285950 9.968466 4.345191 5.724410 19 C 6.526277 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586327 21 C 5.760772 3.421903 5.734833 4.210166 1.346093 22 C 1.710956 6.007358 10.135955 5.034488 5.795259 23 C 7.475527 3.595616 1.343515 4.997510 4.861244 24 C 3.976589 7.673168 11.129759 5.174541 6.764822 25 C 6.932885 5.048412 6.174838 4.066599 2.089484 26 C 4.689985 8.729053 12.415282 6.491328 7.787861 27 C 4.984894 8.153693 11.107341 5.003959 7.039097 28 C 6.064859 10.019211 13.529968 7.446123 8.878025 29 C 6.297766 9.520518 12.335200 6.186153 8.226555 30 C 6.765228 10.384493 13.502419 7.322366 9.083018 31 C 8.184376 11.777141 14.764769 8.559550 10.352425 32 H 2.793325 2.390134 6.095947 3.302432 4.045735 33 H 3.175951 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970769 6.909371 2.513881 5.196015 36 H 4.847510 3.932891 5.437569 3.114876 5.126048 37 H 3.965922 4.664071 7.073650 3.837109 5.918696 38 H 5.100156 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884983 40 H 6.946318 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630735 2.981915 5.763882 4.856020 2.131017 43 H 2.444739 6.810232 11.093136 6.064204 6.583997 44 H 7.886947 6.051287 6.604041 4.670769 3.130451 45 H 4.407689 8.659323 12.625725 6.927533 7.892038 46 H 4.925533 7.569652 10.207065 4.164247 6.497777 47 H 6.759201 10.856043 14.510341 8.455910 9.719121 48 H 7.127218 10.028924 12.480154 6.406680 8.643157 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135582 13.275926 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591471 1.545994 13 C 4.679384 3.327899 4.134499 11.881994 1.529523 14 C 2.976087 5.405381 6.876974 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484113 3.634068 4.472934 12.254990 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426149 19 C 6.871680 5.021772 4.692793 14.276931 3.859007 20 C 6.819273 4.605891 4.897918 13.599457 3.841158 21 C 6.169119 2.211219 1.324735 12.714518 3.513283 22 C 2.318429 6.444454 7.930315 7.766712 4.747156 23 C 7.395596 5.195045 4.981768 14.530047 4.325591 24 C 2.451993 6.931052 8.879273 5.400051 5.563462 25 C 6.589833 1.328040 1.355423 12.326842 4.068479 26 C 3.742156 7.996949 9.859451 4.835612 6.806832 27 C 2.835486 6.962526 9.083666 4.836941 5.711502 28 C 4.878231 8.938108 10.892121 3.515160 7.933164 29 C 4.220057 8.021825 10.192476 3.515362 7.011797 30 C 5.078022 8.957039 11.053332 2.593033 8.031029 31 C 6.468525 10.128964 12.255573 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100756 2.718155 4.223939 9.635443 2.160940 34 H 4.053851 3.308714 3.924474 11.180994 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022578 5.496110 6.755475 11.010350 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844708 2.038048 4.126839 9.888474 1.933413 39 H 5.241816 3.565569 4.840798 11.544953 2.714131 40 H 7.613263 5.831114 5.189057 15.121822 4.720515 41 H 7.551185 5.205933 5.525510 13.997117 4.713092 42 H 6.470545 3.238572 2.155399 13.265287 3.897933 43 H 3.361379 7.264343 8.651087 7.726497 5.755019 44 H 7.319444 2.102247 2.148005 12.589147 4.909543 45 H 4.100725 8.255821 9.950411 5.638981 7.042293 46 H 2.457602 6.352094 8.514439 5.656302 4.991694 47 H 5.844516 9.815847 11.702737 3.496020 8.886747 48 H 4.851997 8.294302 10.526050 3.496104 7.386426 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500958 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849724 5.839964 20 C 4.738199 4.807438 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406085 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076752 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681895 8.310133 6.608632 4.722099 27 C 5.223539 6.024161 7.124954 5.282935 4.129372 28 C 7.354531 7.856883 9.433622 7.668510 5.972019 29 C 6.587098 7.303742 8.403613 6.555106 5.513702 30 C 7.547082 8.138802 9.484078 7.653671 6.311991 31 C 8.918645 9.476171 10.789512 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047691 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228696 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895141 2.130899 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639415 6.491373 41 H 5.617772 5.720846 3.426245 5.351355 7.005323 42 H 4.940577 2.866759 3.709312 6.205278 5.546319 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233167 7.034610 45 H 6.338191 6.753942 8.535218 6.950275 4.843799 46 H 4.576506 5.518799 6.321876 4.472741 3.728925 47 H 8.292500 8.711051 10.397973 8.663970 6.866719 48 H 7.056636 7.811202 8.691443 6.854516 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398247 4.132818 6.915237 4.112019 4.747397 22 C 6.644242 7.238612 1.376670 8.005043 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561354 4.133157 7.410138 5.151623 4.764445 26 C 9.121610 9.109673 2.503675 10.488017 10.479494 27 C 8.189524 7.618624 2.481668 9.477545 8.978174 28 C 10.332904 10.122514 3.772718 11.688856 11.501401 29 C 9.516757 8.798195 3.758763 10.787560 10.145734 30 C 10.519778 9.991707 4.270894 11.834503 11.358793 31 C 11.868972 11.216733 5.694624 13.168424 12.572305 32 H 2.771008 3.854335 4.307780 4.000758 4.827650 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953701 4.202042 4.712421 4.239625 5.204924 35 H 4.546918 3.780459 4.080558 5.564568 4.938327 36 H 3.360266 2.960921 5.333394 4.143555 3.810360 37 H 4.562563 4.593470 4.286898 5.526245 5.547662 38 H 3.975308 2.859803 4.931766 5.023495 4.171706 39 H 3.352227 1.084794 6.559272 3.870277 2.149071 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884215 3.401755 1.083674 42 H 3.304543 4.625573 7.149604 3.949610 5.126899 43 H 7.556701 8.270394 2.221127 8.909117 9.537269 44 H 5.442337 4.662469 8.145648 5.907555 5.177379 45 H 9.206430 9.464173 2.733837 10.581694 10.814137 46 H 7.460306 6.697840 2.672942 8.696706 8.036803 47 H 11.246463 11.135024 4.648315 12.614023 12.515302 48 H 9.887340 8.919508 4.628505 11.099325 10.227211 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715849 8.826915 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661839 5.218806 8.234158 0.000000 26 C 8.981402 3.011713 11.080040 1.404342 9.261849 27 C 8.359427 3.777738 9.799746 1.403848 8.266760 28 C 10.103771 4.394477 12.196941 2.426249 10.189298 29 C 9.553240 4.954471 11.041513 2.426297 9.290096 30 C 10.372548 5.211439 12.188591 2.807018 10.209947 31 C 11.645189 6.610796 13.462793 4.230760 11.347717 32 H 4.770001 4.221318 4.859740 5.680580 5.927198 33 H 3.262626 3.774058 6.107615 4.757476 3.892978 34 H 2.650980 4.422581 5.192514 6.020995 4.134867 35 H 6.310531 4.895821 5.697985 4.861719 6.502512 36 H 5.952619 5.809977 4.304384 6.361606 6.444821 37 H 6.866544 4.715937 5.935544 5.297396 7.529010 38 H 3.742339 5.586283 5.068581 5.674460 3.229594 39 H 4.618485 7.203052 3.374069 7.385815 4.196533 40 H 4.577168 8.523345 2.162685 10.010632 5.859954 41 H 5.573527 9.382946 2.144536 9.808624 5.262128 42 H 1.081447 6.861783 4.813633 8.359141 3.148170 43 H 7.536195 1.080725 9.794390 2.938618 8.438113 44 H 3.131458 8.505931 5.763080 8.844125 1.080972 45 H 8.996190 2.704569 11.294481 2.164001 9.484768 46 H 7.834360 4.049565 8.919990 2.147520 7.655906 47 H 10.903338 5.051732 13.173585 3.409847 11.039520 48 H 9.984792 5.899787 11.222012 3.410148 9.529530 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741061 5.209339 6.884892 6.446819 7.200032 34 H 6.968989 6.610292 8.231660 7.929725 8.666339 35 H 6.237944 4.591991 7.165651 5.782386 6.978710 36 H 7.689029 6.282066 8.735392 7.520614 8.669845 37 H 6.525646 5.380223 7.588825 6.625050 7.640022 38 H 6.927714 5.477789 7.828266 6.573599 7.680971 39 H 8.745037 7.051313 9.651847 8.141084 9.390682 40 H 11.157761 10.306813 12.405430 11.642963 12.637150 41 H 11.167966 9.505737 12.116070 10.595912 11.863545 42 H 9.267096 8.844343 10.465033 10.091687 10.850364 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871563 8.744929 10.700536 9.666192 10.613160 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525657 3.316513 0.000000 34 H 10.042061 2.568175 1.776905 0.000000 35 H 8.212490 3.060543 4.277596 4.711522 0.000000 36 H 9.939488 2.498364 4.737839 4.517160 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555720 3.492005 3.459659 39 H 10.549098 4.303486 4.500032 4.654179 3.452649 40 H 13.996527 4.535662 6.139005 4.710074 6.449229 41 H 13.014379 5.802454 6.568517 6.208113 5.489295 42 H 12.167160 4.674465 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583006 5.177585 5.960976 44 H 11.668119 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830772 5.825701 6.881526 6.736957 46 H 4.595249 5.571589 4.830427 6.194141 3.668961 47 H 2.673512 8.947458 7.715793 9.021612 8.206356 48 H 2.673172 8.046935 7.012832 8.528808 5.965372 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801908 0.000000 39 H 3.104051 4.639254 2.387841 0.000000 40 H 4.960543 6.192838 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724705 2.500611 4.299698 42 H 6.162540 6.978821 4.552290 5.275180 4.177123 43 H 6.856770 5.698230 6.559152 8.254742 9.361436 44 H 7.136284 8.290829 3.751837 4.565412 6.644435 45 H 8.031277 6.813741 7.362312 9.210993 11.165105 46 H 5.407506 4.681462 4.687163 6.078934 9.574621 47 H 9.740697 8.542524 8.813427 10.690440 13.293835 48 H 7.737330 6.977526 6.755385 8.162064 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422132 7.509673 0.000000 44 H 5.473249 4.164447 9.284217 0.000000 45 H 11.576961 9.168724 2.217595 10.168288 0.000000 46 H 8.515173 8.369235 4.798170 8.110255 4.296964 47 H 13.152767 11.223701 4.673012 11.555614 2.455545 48 H 10.572270 10.600297 6.336224 9.806968 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831785028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1357 387. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1335 232. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000511 -0.000004482 -0.000002100 2 9 -0.000000410 -0.000003207 -0.000002398 3 9 0.000000331 0.000002244 -0.000003312 4 8 0.000000234 0.000002053 0.000000683 5 7 -0.000000210 -0.000001544 0.000002870 6 7 0.000000041 -0.000000323 -0.000001257 7 7 -0.000000218 0.000000262 0.000004674 8 7 -0.000000488 -0.000001529 0.000005038 9 7 0.000000200 0.000003302 0.000003604 10 6 -0.000000069 0.000000077 -0.000000446 11 6 -0.000000099 -0.000000486 -0.000002687 12 6 -0.000000365 -0.000001950 0.000001304 13 6 0.000000071 0.000000688 -0.000001419 14 6 0.000000328 0.000001614 -0.000004178 15 6 -0.000000145 -0.000001480 -0.000001905 16 6 0.000000129 -0.000000899 -0.000002390 17 6 0.000000495 0.000002863 -0.000000814 18 6 -0.000000372 -0.000001721 -0.000000490 19 6 -0.000000103 -0.000000553 -0.000002820 20 6 0.000000705 0.000003505 -0.000001660 21 6 -0.000000425 -0.000002869 0.000003553 22 6 -0.000000618 -0.000004044 -0.000001053 23 6 0.000000371 0.000001797 -0.000002749 24 6 -0.000000232 -0.000000659 0.000000084 25 6 0.000000036 0.000000053 0.000005605 26 6 -0.000000225 -0.000001997 0.000000945 27 6 0.000000310 0.000001774 0.000000435 28 6 -0.000000061 -0.000000943 0.000001549 29 6 0.000000330 0.000002771 0.000001464 30 6 -0.000000090 0.000001379 0.000001981 31 6 0.000000776 0.000002598 0.000002592 32 1 -0.000000171 -0.000001847 -0.000003592 33 1 -0.000000365 -0.000002102 0.000002100 34 1 -0.000000537 -0.000003606 0.000000391 35 1 0.000000528 0.000002964 -0.000003227 36 1 0.000000483 0.000002321 -0.000004693 37 1 0.000000331 0.000001150 -0.000005740 38 1 0.000000283 0.000002069 0.000002239 39 1 0.000000581 0.000004197 -0.000000207 40 1 -0.000000205 -0.000001848 -0.000003659 41 1 0.000000786 0.000005207 -0.000001458 42 1 -0.000000725 -0.000004274 0.000002515 43 1 -0.000000794 -0.000005460 -0.000000868 44 1 0.000000004 0.000001404 0.000007013 45 1 -0.000000609 -0.000003872 0.000000562 46 1 0.000000392 0.000002789 0.000000206 47 1 -0.000000351 -0.000002039 0.000002037 48 1 0.000000654 0.000004654 0.000001679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007013 RMS 0.000002228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000044 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 20 114 DE= 2.55D-11 DEPred=-1.20D-12 R=-2.13D+01 Trust test=-2.13D+01 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -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 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00109 0.00219 0.00288 0.00487 0.00546 Eigenvalues --- 0.00564 0.00998 0.01328 0.01471 0.01480 Eigenvalues --- 0.01527 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02111 0.02119 0.02130 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02288 0.02358 Eigenvalues --- 0.02382 0.02472 0.02908 0.03917 0.04126 Eigenvalues --- 0.04727 0.04939 0.05100 0.05486 0.05635 Eigenvalues --- 0.05677 0.05914 0.06316 0.06502 0.07072 Eigenvalues --- 0.07868 0.08235 0.08292 0.09310 0.12353 Eigenvalues --- 0.14641 0.15729 0.15751 0.15990 0.16000 Eigenvalues --- 0.16001 0.16006 0.16010 0.16015 0.16024 Eigenvalues --- 0.16067 0.16078 0.16158 0.16414 0.17396 Eigenvalues --- 0.17670 0.19462 0.19715 0.21242 0.21986 Eigenvalues --- 0.22593 0.23056 0.23411 0.23482 0.23845 Eigenvalues --- 0.24203 0.24332 0.24718 0.24961 0.25002 Eigenvalues --- 0.25143 0.25301 0.25815 0.26021 0.27146 Eigenvalues --- 0.27711 0.29049 0.29579 0.30486 0.31197 Eigenvalues --- 0.32343 0.33171 0.33863 0.34349 0.34415 Eigenvalues --- 0.34507 0.34546 0.34703 0.34835 0.35371 Eigenvalues --- 0.35386 0.35490 0.35521 0.35580 0.35657 Eigenvalues --- 0.35721 0.35835 0.36052 0.36158 0.36772 Eigenvalues --- 0.37129 0.41773 0.42084 0.42463 0.43268 Eigenvalues --- 0.43419 0.44193 0.45267 0.45330 0.45950 Eigenvalues --- 0.46778 0.47023 0.47299 0.47436 0.47784 Eigenvalues --- 0.47916 0.48290 0.49714 0.50491 0.51239 Eigenvalues --- 0.52209 0.53673 0.54565 0.55659 0.59281 Eigenvalues --- 0.62925 0.63188 1.22953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.08370180D-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= 1.08571037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000226 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63916 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 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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=-6.835176D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590224 2 9 0 -3.559238 -1.032241 1.725579 3 9 0 -6.951383 -0.992169 -1.509291 4 8 0 -0.808942 0.390011 -1.203140 5 7 0 -2.248182 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197811 7 7 0 -2.025976 2.787794 -0.225277 8 7 0 -3.928463 3.412570 0.843225 9 7 0 8.788623 0.601331 -1.730262 10 6 0 -1.522583 -0.148613 -0.111013 11 6 0 -0.843423 -1.504851 0.246835 12 6 0 -1.420195 0.829670 1.081705 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975008 15 6 0 0.514968 -1.314129 0.856839 16 6 0 -3.938974 -0.816878 0.439990 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686995 -0.897977 1.032973 19 6 0 -5.272552 -1.026811 0.130728 20 6 0 -4.769494 -0.370993 -2.151259 21 6 0 -3.388890 2.375585 1.466479 22 6 0 2.413390 -1.098333 2.367221 23 6 0 -5.663613 -0.796057 -1.180326 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179608 26 6 0 5.137468 -0.439738 1.264465 27 6 0 4.124789 -0.398465 -0.927108 28 6 0 6.368049 -0.137395 0.709298 29 6 0 5.351211 -0.096011 -1.494300 30 6 0 6.486147 0.037158 -0.679485 31 6 0 7.750336 0.347187 -1.256329 32 1 0 -1.484368 -1.973051 1.002715 33 1 0 -0.378956 1.148511 1.184844 34 1 0 -1.743003 0.371847 2.017647 35 1 0 -0.114834 -1.967037 -1.734303 36 1 0 -1.749477 -2.572389 -1.408163 37 1 0 -0.344341 -3.385410 -0.699413 38 1 0 -1.062430 1.327941 -1.271244 39 1 0 -2.720115 0.155201 -2.527648 40 1 0 -5.976212 -1.355165 0.885318 41 1 0 -5.111549 -0.201555 -3.165477 42 1 0 -3.769937 1.876584 2.347007 43 1 0 3.086805 -1.061547 3.211688 44 1 0 -3.185820 4.400342 -0.913680 45 1 0 5.065973 -0.571318 2.339735 46 1 0 3.243802 -0.501674 -1.551119 47 1 0 7.244013 -0.034491 1.340905 48 1 0 5.441025 0.039106 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422817 0.000000 3 F 8.743199 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055694 2.985288 0.000000 6 N 2.573683 5.379543 8.719003 3.124941 4.937534 7 N 5.808851 4.555151 6.340067 2.861250 1.360949 8 N 6.984107 4.546561 5.837303 4.801550 2.196913 9 N 9.350948 12.925985 15.822006 9.614352 11.422343 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908056 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139641 2.421380 2.835913 14 C 3.988681 4.128358 6.376086 2.812893 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204935 1.357689 3.592358 3.735446 3.309870 17 C 6.201119 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285950 9.968466 4.345192 5.724410 19 C 6.526277 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357673 4.142950 4.586328 21 C 5.760773 3.421905 5.734836 4.210166 1.346093 22 C 1.710956 6.007359 10.135956 5.034488 5.795260 23 C 7.475528 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673169 11.129759 5.174541 6.764822 25 C 6.932886 5.048413 6.174840 4.066599 2.089484 26 C 4.689986 8.729054 12.415283 6.491329 7.787864 27 C 4.984894 8.153692 11.107340 5.003957 7.039095 28 C 6.064860 10.019212 13.529969 7.446125 8.878028 29 C 6.297766 9.520517 12.335199 6.186152 8.226552 30 C 6.765228 10.384493 13.502418 7.322366 9.083018 31 C 8.184377 11.777142 14.764769 8.559550 10.352425 32 H 2.793325 2.390134 6.095947 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153498 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970769 6.909371 2.513881 5.196015 36 H 4.847509 3.932891 5.437569 3.114877 5.126049 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100156 4.559107 6.333983 0.973964 2.529179 39 H 6.395384 4.494895 4.500793 2.337101 3.884984 40 H 6.946319 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765831 5.407344 42 H 5.630737 2.981917 5.763885 4.856020 2.131018 43 H 2.444739 6.810233 11.093137 6.064205 6.583999 44 H 7.886948 6.051288 6.604043 4.670769 3.130451 45 H 4.407690 8.659325 12.625727 6.927536 7.892043 46 H 4.925532 7.569650 10.207063 4.164244 6.497772 47 H 6.759201 10.856045 14.510343 8.455912 9.719125 48 H 7.127218 10.028923 12.480152 6.406677 8.643153 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619681 11.135581 13.275925 0.000000 10 C 3.257053 2.981433 4.402369 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652326 2.430931 3.608276 10.591472 1.545994 13 C 4.679384 3.327900 4.134501 11.881993 1.529523 14 C 2.976087 5.405381 6.876975 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248639 12.988958 2.566929 17 C 5.484113 3.634068 4.472936 12.254989 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426150 19 C 6.871680 5.021773 4.692796 14.276931 3.859007 20 C 6.819273 4.605891 4.897920 13.599456 3.841157 21 C 6.169119 2.211219 1.324735 12.714518 3.513283 22 C 2.318429 6.444456 7.930316 7.766712 4.747157 23 C 7.395596 5.195046 4.981771 14.530046 4.325591 24 C 2.451993 6.931052 8.879273 5.400051 5.563462 25 C 6.589833 1.328039 1.355423 12.326840 4.068480 26 C 3.742156 7.996952 9.859454 4.835612 6.806833 27 C 2.835486 6.962523 9.083663 4.836941 5.711501 28 C 4.878231 8.938111 10.892123 3.515160 7.933165 29 C 4.220057 8.021822 10.192473 3.515362 7.011796 30 C 5.078022 8.957039 11.053332 2.593034 8.031029 31 C 6.468525 10.128964 12.255572 1.169291 9.356527 32 H 3.324232 4.946408 5.916414 10.937593 2.137856 33 H 3.100756 2.718155 4.223939 9.635443 2.160940 34 H 4.053851 3.308714 3.924474 11.180995 2.202421 35 H 2.748632 5.342101 7.080083 9.266503 2.814870 36 H 4.022578 5.496111 6.755476 11.010350 2.758400 37 H 3.185461 6.415696 7.838252 10.018372 3.494471 38 H 3.844708 2.038048 4.126839 9.888474 1.933413 39 H 5.241816 3.565569 4.840799 11.544952 2.714131 40 H 7.613263 5.831115 5.189060 15.121822 4.720515 41 H 7.551184 5.205933 5.525512 13.997116 4.713091 42 H 6.470546 3.238572 2.155399 13.265287 3.897933 43 H 3.361379 7.264344 8.651089 7.726497 5.755020 44 H 7.319444 2.102247 2.148005 12.589145 4.909543 45 H 4.100725 8.255827 9.950416 5.638981 7.042295 46 H 2.457601 6.352088 8.514433 5.656302 4.991691 47 H 5.844516 9.815851 11.702740 3.496020 8.886749 48 H 4.851997 8.294297 10.526045 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849723 5.839964 20 C 4.738198 4.807438 2.440927 4.651967 6.153349 21 C 4.798408 2.532521 3.406630 5.984235 5.406085 22 C 3.907445 4.479523 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168725 6.526354 24 C 4.931253 5.629302 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159635 6.681897 8.310134 6.608632 4.722100 27 C 5.223539 6.024159 7.124953 5.282936 4.129372 28 C 7.354531 7.856885 9.433624 7.668509 5.972020 29 C 6.587098 7.303740 8.403612 6.555106 5.513702 30 C 7.547082 8.138802 9.484078 7.653671 6.311992 31 C 8.918645 9.476172 10.789512 8.949958 7.718549 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047691 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741317 39 H 3.738382 3.895142 2.130898 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639415 6.491373 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940578 2.866759 3.709314 6.205280 5.546320 43 H 4.943032 5.331659 7.141330 5.843194 3.496206 44 H 6.457934 4.455186 4.811632 7.233167 7.034610 45 H 6.338192 6.753946 8.535220 6.950274 4.843799 46 H 4.576506 5.518796 6.321874 4.472742 3.728924 47 H 8.292501 8.711054 10.397974 8.663969 6.866719 48 H 7.056636 7.811200 8.691441 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398248 4.132819 6.915238 4.112021 4.747399 22 C 6.644243 7.238612 1.376670 8.005043 8.517014 23 C 2.366482 2.386088 8.639545 1.387458 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147338 25 C 4.561355 4.133158 7.410139 5.151625 4.764447 26 C 9.121611 9.109674 2.503675 10.488018 10.479495 27 C 8.189523 7.618623 2.481668 9.477544 8.978172 28 C 10.332905 10.122515 3.772718 11.688857 11.501401 29 C 9.516756 8.798193 3.758763 10.787559 10.145732 30 C 10.519778 9.991706 4.270894 11.834503 11.358792 31 C 11.868972 11.216733 5.694625 13.168424 12.572304 32 H 2.771008 3.854335 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953701 4.202042 4.712422 4.239625 5.204924 35 H 4.546917 3.780458 4.080558 5.564568 4.938327 36 H 3.360266 2.960921 5.333394 4.143555 3.810360 37 H 4.562563 4.593469 4.286897 5.526245 5.547662 38 H 3.975308 2.859803 4.931766 5.023496 4.171706 39 H 3.352227 1.084794 6.559272 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884215 3.401755 1.083674 42 H 3.304546 4.625575 7.149605 3.949613 5.126901 43 H 7.556702 8.270394 2.221127 8.909117 9.537270 44 H 5.442338 4.662470 8.145648 5.907557 5.177380 45 H 9.206432 9.464175 2.733838 10.581696 10.814138 46 H 7.460304 6.697838 2.672942 8.696704 8.036801 47 H 11.246465 11.135025 4.648316 12.614025 12.515303 48 H 9.887338 8.919505 4.628505 11.099323 10.227208 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715852 8.826915 0.000000 24 C 8.015678 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218808 8.234158 0.000000 26 C 8.981405 3.011714 11.080041 1.404342 9.261851 27 C 8.359424 3.777738 9.799745 1.403848 8.266757 28 C 10.103774 4.394478 12.196942 2.426249 10.189300 29 C 9.553238 4.954471 11.041511 2.426297 9.290093 30 C 10.372548 5.211439 12.188590 2.807019 10.209946 31 C 11.645189 6.610797 13.462793 4.230760 11.347716 32 H 4.770002 4.221318 4.859740 5.680580 5.927199 33 H 3.262626 3.774059 6.107616 4.757477 3.892978 34 H 2.650980 4.422583 5.192514 6.020996 4.134866 35 H 6.310532 4.895821 5.697984 4.861719 6.502511 36 H 5.952621 5.809977 4.304384 6.361606 6.444822 37 H 6.866545 4.715935 5.935544 5.297395 7.529011 38 H 3.742339 5.586283 5.068581 5.674460 3.229594 39 H 4.618486 7.203053 3.374069 7.385815 4.196534 40 H 4.577170 8.523346 2.162685 10.010633 5.859956 41 H 5.573529 9.382946 2.144536 9.808624 5.262129 42 H 1.081447 6.861784 4.813636 8.359142 3.148170 43 H 7.536197 1.080725 9.794391 2.938618 8.438115 44 H 3.131458 8.505932 5.763082 8.844125 1.080972 45 H 8.996195 2.704569 11.294483 2.164001 9.484773 46 H 7.834355 4.049564 8.919988 2.147520 7.655900 47 H 10.903341 5.051732 13.173587 3.409847 11.039524 48 H 9.984788 5.899787 11.222010 3.410148 9.529525 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714934 3.716043 2.451373 2.451297 1.423742 32 H 6.802079 6.137278 8.069459 7.515550 8.390461 33 H 5.741064 5.209338 6.884895 6.446818 7.200032 34 H 6.968992 6.610291 8.231663 7.929724 8.666340 35 H 6.237943 4.591992 7.165651 5.782386 6.978709 36 H 7.689028 6.282067 8.735392 7.520614 8.669845 37 H 6.525644 5.380223 7.588823 6.625051 7.640021 38 H 6.927716 5.477787 7.828268 6.573597 7.680971 39 H 8.745038 7.051311 9.651847 8.141082 9.390682 40 H 11.157762 10.306813 12.405431 11.642962 12.637150 41 H 11.167967 9.505736 12.116071 10.595910 11.863545 42 H 9.267099 8.844341 10.465035 10.091685 10.850364 43 H 2.895435 4.318185 4.228779 5.310943 5.282414 44 H 9.871566 8.744925 10.700538 9.666188 10.613159 45 H 1.085648 3.404111 2.131200 3.873900 3.391582 46 H 3.393718 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873247 2.147882 3.409555 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525658 3.316513 0.000000 34 H 10.042062 2.568175 1.776905 0.000000 35 H 8.212490 3.060543 4.277596 4.711522 0.000000 36 H 9.939488 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555719 3.492005 3.459659 39 H 10.549098 4.303486 4.500032 4.654179 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449229 41 H 13.014379 5.802454 6.568517 6.208113 5.489294 42 H 12.167160 4.674466 3.657795 2.545815 6.692555 43 H 6.610312 5.158103 4.583008 5.177587 5.960976 44 H 11.668118 6.869326 4.780867 5.186826 7.116733 45 H 4.580517 6.830772 5.825705 6.881530 6.736957 46 H 4.595249 5.571589 4.830423 6.194139 3.668962 47 H 2.673512 8.947459 7.715796 9.021616 8.206356 48 H 2.673172 8.046934 7.012829 8.528806 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104051 4.639253 2.387842 0.000000 40 H 4.960543 6.192838 5.999590 4.952950 0.000000 41 H 4.473537 6.240568 4.724706 2.500611 4.299698 42 H 6.162542 6.978823 4.552290 5.275182 4.177126 43 H 6.856770 5.698229 6.559153 8.254743 9.361437 44 H 7.136285 8.290829 3.751837 4.565413 6.644437 45 H 8.031276 6.813738 7.362315 9.210995 11.165106 46 H 5.407507 4.681464 4.687159 6.078931 9.574619 47 H 9.740696 8.542521 8.813430 10.690441 13.293837 48 H 7.737330 6.977527 6.755381 8.162062 12.009006 41 42 43 44 45 41 H 0.000000 42 H 6.042025 0.000000 43 H 10.422132 7.509675 0.000000 44 H 5.473251 4.164447 9.284219 0.000000 45 H 11.576962 9.168729 2.217596 10.168294 0.000000 46 H 8.515170 8.369231 4.798170 8.110248 4.296964 47 H 13.152768 11.223705 4.673013 11.555618 2.455545 48 H 10.572268 10.600294 6.336225 9.806962 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935856 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4830229121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3420 3125. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2636 201. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000652 -0.000004487 -0.000002140 2 9 -0.000000410 -0.000003189 -0.000002484 3 9 0.000000437 0.000002268 -0.000003302 4 8 0.000000289 0.000002010 0.000000656 5 7 -0.000000324 -0.000001615 0.000003069 6 7 -0.000000030 -0.000000277 -0.000001128 7 7 -0.000000067 0.000000256 0.000004492 8 7 -0.000000360 -0.000001692 0.000005103 9 7 0.000000518 0.000003379 0.000003457 10 6 0.000000058 0.000000075 -0.000000438 11 6 -0.000000005 -0.000000480 -0.000002604 12 6 -0.000000310 -0.000001990 0.000001275 13 6 0.000000153 0.000000668 -0.000001208 14 6 0.000000362 0.000001619 -0.000004168 15 6 -0.000000170 -0.000001521 -0.000001947 16 6 -0.000000144 -0.000000979 -0.000002230 17 6 0.000000447 0.000002906 -0.000001012 18 6 -0.000000204 -0.000001724 -0.000000693 19 6 -0.000000002 -0.000000497 -0.000002936 20 6 0.000000520 0.000003464 -0.000001666 21 6 -0.000000532 -0.000002709 0.000003452 22 6 -0.000000582 -0.000004020 -0.000001087 23 6 0.000000357 0.000001753 -0.000002623 24 6 -0.000000070 -0.000000647 0.000000231 25 6 -0.000000140 0.000000136 0.000005695 26 6 -0.000000246 -0.000001979 0.000000738 27 6 0.000000297 0.000001769 0.000000541 28 6 -0.000000175 -0.000000951 0.000001363 29 6 0.000000589 0.000002817 0.000001553 30 6 0.000000303 0.000001463 0.000001874 31 6 -0.000000215 0.000002359 0.000003043 32 1 -0.000000185 -0.000001837 -0.000003590 33 1 -0.000000360 -0.000002110 0.000002094 34 1 -0.000000553 -0.000003607 0.000000403 35 1 0.000000522 0.000002959 -0.000003229 36 1 0.000000459 0.000002321 -0.000004702 37 1 0.000000319 0.000001164 -0.000005746 38 1 0.000000252 0.000002118 0.000002230 39 1 0.000000647 0.000004227 -0.000000243 40 1 -0.000000163 -0.000001832 -0.000003693 41 1 0.000000813 0.000005213 -0.000001458 42 1 -0.000000693 -0.000004268 0.000002461 43 1 -0.000000771 -0.000005451 -0.000000829 44 1 0.000000029 0.000001397 0.000007008 45 1 -0.000000603 -0.000003861 0.000000518 46 1 0.000000397 0.000002788 0.000000179 47 1 -0.000000417 -0.000002045 0.000002011 48 1 0.000000616 0.000004639 0.000001708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007008 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000039 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 20 115 Trust test= 0.00D+00 RLast= 7.31D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -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 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00109 0.00218 0.00291 0.00486 0.00547 Eigenvalues --- 0.00564 0.00998 0.01328 0.01471 0.01480 Eigenvalues --- 0.01527 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02111 0.02119 0.02130 0.02156 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02287 0.02360 Eigenvalues --- 0.02380 0.02472 0.02908 0.03917 0.04126 Eigenvalues --- 0.04727 0.04939 0.05100 0.05486 0.05635 Eigenvalues --- 0.05677 0.05914 0.06318 0.06494 0.07075 Eigenvalues --- 0.07871 0.08235 0.08294 0.09310 0.12350 Eigenvalues --- 0.14639 0.15728 0.15753 0.15991 0.16000 Eigenvalues --- 0.16001 0.16006 0.16010 0.16013 0.16024 Eigenvalues --- 0.16068 0.16078 0.16159 0.16416 0.17400 Eigenvalues --- 0.17669 0.19461 0.19724 0.21249 0.21985 Eigenvalues --- 0.22594 0.23057 0.23407 0.23480 0.23853 Eigenvalues --- 0.24204 0.24337 0.24718 0.24955 0.25000 Eigenvalues --- 0.25153 0.25293 0.25813 0.26020 0.27153 Eigenvalues --- 0.27715 0.29050 0.29593 0.30500 0.31197 Eigenvalues --- 0.32347 0.33188 0.33861 0.34347 0.34411 Eigenvalues --- 0.34507 0.34545 0.34697 0.34835 0.35370 Eigenvalues --- 0.35386 0.35488 0.35515 0.35578 0.35657 Eigenvalues --- 0.35721 0.35828 0.36048 0.36154 0.36777 Eigenvalues --- 0.37113 0.41746 0.42024 0.42467 0.43276 Eigenvalues --- 0.43423 0.44233 0.45217 0.45393 0.45881 Eigenvalues --- 0.46782 0.47074 0.47298 0.47417 0.47771 Eigenvalues --- 0.47923 0.48328 0.49718 0.50516 0.51247 Eigenvalues --- 0.52211 0.53664 0.54562 0.55628 0.59251 Eigenvalues --- 0.62912 0.63178 1.22850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-8.33348117D-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= 1.08724926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000223 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63916 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 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-0.00000 -0.00000 3.14012 D102 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D103 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D106 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D113 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D114 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.169559D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756763 -1.463329 2.590224 2 9 0 -3.559239 -1.032242 1.725578 3 9 0 -6.951383 -0.992168 -1.509294 4 8 0 -0.808941 0.390012 -1.203139 5 7 0 -2.248182 1.997367 0.860096 6 7 0 1.598801 -1.026098 0.197811 7 7 0 -2.025976 2.787795 -0.225275 8 7 0 -3.928464 3.412568 0.843226 9 7 0 8.788623 0.601329 -1.730263 10 6 0 -1.522583 -0.148612 -0.111013 11 6 0 -0.843423 -1.504851 0.246835 12 6 0 -1.420196 0.829669 1.081706 13 6 0 -2.986390 -0.387953 -0.484413 14 6 0 -0.758663 -2.413164 -0.975008 15 6 0 0.514968 -1.314128 0.856839 16 6 0 -3.938974 -0.816878 0.439989 17 6 0 -3.441781 -0.172457 -1.786961 18 6 0 2.686996 -0.897976 1.032972 19 6 0 -5.272552 -1.026811 0.130726 20 6 0 -4.769494 -0.370992 -2.151260 21 6 0 -3.388891 2.375583 1.466480 22 6 0 2.413390 -1.098332 2.367221 23 6 0 -5.663612 -0.796056 -1.180327 24 6 0 3.994998 -0.576526 0.459339 25 6 0 -3.062772 3.616442 -0.179606 26 6 0 5.137468 -0.439735 1.264465 27 6 0 4.124790 -0.398469 -0.927109 28 6 0 6.368048 -0.137392 0.709298 29 6 0 5.351211 -0.096015 -1.494301 30 6 0 6.486147 0.037157 -0.679486 31 6 0 7.750336 0.347185 -1.256330 32 1 0 -1.484368 -1.973051 1.002715 33 1 0 -0.378957 1.148511 1.184846 34 1 0 -1.743004 0.371845 2.017648 35 1 0 -0.114835 -1.967036 -1.734303 36 1 0 -1.749477 -2.572389 -1.408163 37 1 0 -0.344341 -3.385410 -0.699413 38 1 0 -1.062430 1.327942 -1.271243 39 1 0 -2.720114 0.155202 -2.527647 40 1 0 -5.976212 -1.355166 0.885317 41 1 0 -5.111548 -0.201553 -3.165478 42 1 0 -3.769940 1.876581 2.347006 43 1 0 3.086806 -1.061545 3.211688 44 1 0 -3.185820 4.400342 -0.913677 45 1 0 5.065972 -0.571311 2.339735 46 1 0 3.243803 -0.501681 -1.551120 47 1 0 7.244012 -0.034485 1.340905 48 1 0 5.441027 0.039099 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422818 0.000000 3 F 8.743200 4.687498 0.000000 4 O 4.502878 4.261963 6.303470 0.000000 5 N 4.898924 3.412691 6.055693 2.985288 0.000000 6 N 2.573683 5.379544 8.719002 3.124941 4.937534 7 N 5.808849 4.555151 6.340067 2.861250 1.360949 8 N 6.984106 4.546560 5.837301 4.801550 2.196913 9 N 9.350947 12.925985 15.822005 9.614352 11.422345 10 C 3.771018 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503229 2.908056 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139640 2.421380 2.835913 14 C 3.988682 4.128358 6.376085 2.812893 5.003904 15 C 1.756516 4.175324 7.838918 2.983344 4.312889 16 C 5.204935 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285951 9.968466 4.345191 5.724411 19 C 6.526278 2.340731 2.347198 4.869333 4.338714 20 C 7.363042 4.114832 2.357673 4.142950 4.586328 21 C 5.760772 3.421904 5.734834 4.210166 1.346093 22 C 1.710956 6.007360 10.135956 5.034487 5.795259 23 C 7.475528 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673170 11.129758 5.174540 6.764823 25 C 6.932884 5.048413 6.174840 4.066599 2.089484 26 C 4.689985 8.729055 12.415282 6.491327 7.787863 27 C 4.984894 8.153693 11.107340 5.003958 7.039098 28 C 6.064860 10.019212 13.529968 7.446123 8.878027 29 C 6.297766 9.520518 12.335199 6.186152 8.226556 30 C 6.765228 10.384494 13.502418 7.322365 9.083019 31 C 8.184376 11.777142 14.764768 8.559549 10.352426 32 H 2.793325 2.390134 6.095947 3.302433 4.045735 33 H 3.175950 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440151 4.970768 6.909369 2.513881 5.196015 36 H 4.847510 3.932890 5.437568 3.114878 5.126048 37 H 3.965922 4.664070 7.073649 3.837109 5.918696 38 H 5.100155 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884983 40 H 6.946320 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630736 2.981915 5.763883 4.856020 2.131018 43 H 2.444739 6.810234 11.093138 6.064203 6.583997 44 H 7.886946 6.051287 6.604043 4.670769 3.130451 45 H 4.407690 8.659325 12.625726 6.927533 7.892040 46 H 4.925533 7.569652 10.207063 4.164246 6.497777 47 H 6.759201 10.856045 14.510341 8.455910 9.719123 48 H 7.127218 10.028924 12.480152 6.406679 8.643158 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135582 13.275927 0.000000 10 C 3.257053 2.981434 4.402368 10.464480 0.000000 11 C 2.489190 4.477513 5.835596 10.055904 1.558427 12 C 3.652326 2.430931 3.608276 10.591472 1.545994 13 C 4.679384 3.327900 4.134500 11.881993 1.529523 14 C 2.976087 5.405382 6.876974 10.040331 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134707 4.248638 12.988958 2.566929 17 C 5.484113 3.634068 4.472935 12.254988 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426149 19 C 6.871680 5.021773 4.692794 14.276931 3.859007 20 C 6.819272 4.605892 4.897918 13.599455 3.841157 21 C 6.169120 2.211219 1.324735 12.714519 3.513283 22 C 2.318429 6.444454 7.930315 7.766712 4.747157 23 C 7.395595 5.195046 4.981769 14.530045 4.325591 24 C 2.451993 6.931052 8.879274 5.400050 5.563462 25 C 6.589833 1.328039 1.355423 12.326842 4.068480 26 C 3.742156 7.996950 9.859453 4.835612 6.806832 27 C 2.835486 6.962526 9.083666 4.836940 5.711502 28 C 4.878231 8.938109 10.892122 3.515160 7.933164 29 C 4.220057 8.021826 10.192476 3.515361 7.011797 30 C 5.078022 8.957039 11.053333 2.593033 8.031029 31 C 6.468524 10.128965 12.255573 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100757 2.718155 4.223939 9.635444 2.160940 34 H 4.053852 3.308713 3.924474 11.180996 2.202421 35 H 2.748632 5.342101 7.080083 9.266503 2.814870 36 H 4.022578 5.496112 6.755475 11.010349 2.758400 37 H 3.185461 6.415696 7.838251 10.018371 3.494471 38 H 3.844707 2.038048 4.126839 9.888473 1.933413 39 H 5.241815 3.565570 4.840798 11.544951 2.714131 40 H 7.613264 5.831115 5.189059 15.121822 4.720515 41 H 7.551184 5.205934 5.525511 13.997114 4.713091 42 H 6.470546 3.238572 2.155399 13.265289 3.897933 43 H 3.361379 7.264342 8.651088 7.726496 5.755019 44 H 7.319444 2.102247 2.148005 12.589146 4.909543 45 H 4.100725 8.255822 9.950413 5.638981 7.042293 46 H 2.457601 6.352093 8.514438 5.656301 4.991694 47 H 5.844516 9.815847 11.702738 3.496020 8.886747 48 H 4.851997 8.294302 10.526050 3.496103 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829454 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893767 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849723 5.839964 20 C 4.738199 4.807438 2.440927 4.651967 6.153349 21 C 4.798407 2.532521 3.406629 5.984235 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168725 6.526354 24 C 4.931253 5.629303 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681896 8.310133 6.608632 4.722099 27 C 5.223539 6.024162 7.124954 5.282935 4.129372 28 C 7.354531 7.856885 9.433623 7.668509 5.972020 29 C 6.587098 7.303743 8.403612 6.555106 5.513702 30 C 7.547082 8.138803 9.484077 7.653671 6.311991 31 C 8.918645 9.476172 10.789511 8.949957 7.718548 32 H 1.096073 2.804567 2.641999 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047692 35 H 2.160871 4.177971 3.507358 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765090 3.741317 39 H 3.738382 3.895142 2.130899 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639414 6.491373 41 H 5.617772 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866759 3.709312 6.205278 5.546320 43 H 4.943032 5.331658 7.141330 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233168 7.034610 45 H 6.338192 6.753944 8.535219 6.950275 4.843799 46 H 4.576506 5.518800 6.321875 4.472741 3.728925 47 H 8.292500 8.711052 10.397973 8.663970 6.866719 48 H 7.056636 7.811203 8.691442 6.854516 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652945 6.785300 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125040 2.427062 0.000000 21 C 3.398247 4.132818 6.915238 4.112019 4.747397 22 C 6.644243 7.238612 1.376670 8.005044 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937635 7.779127 1.463986 9.284299 9.147338 25 C 4.561354 4.133158 7.410138 5.151624 4.764446 26 C 9.121611 9.109673 2.503675 10.488018 10.479494 27 C 8.189524 7.618623 2.481668 9.477545 8.978172 28 C 10.332905 10.122513 3.772718 11.688857 11.501400 29 C 9.516757 8.798193 3.758763 10.787559 10.145732 30 C 10.519778 9.991706 4.270894 11.834503 11.358791 31 C 11.868972 11.216731 5.694624 13.168424 12.572303 32 H 2.771008 3.854335 4.307780 4.000759 4.827650 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953701 4.202042 4.712423 4.239625 5.204924 35 H 4.546916 3.780458 4.080558 5.564567 4.938326 36 H 3.360265 2.960921 5.333394 4.143554 3.810360 37 H 4.562563 4.593470 4.286897 5.526245 5.547662 38 H 3.975308 2.859803 4.931765 5.023495 4.171706 39 H 3.352227 1.084794 6.559271 3.870277 2.149070 40 H 2.153697 3.868231 8.676520 1.082756 3.412560 41 H 3.840957 2.165474 8.884215 3.401755 1.083674 42 H 3.304544 4.625574 7.149606 3.949611 5.126899 43 H 7.556702 8.270394 2.221127 8.909118 9.537270 44 H 5.442337 4.662470 8.145648 5.907556 5.177380 45 H 9.206432 9.464173 2.733838 10.581695 10.814137 46 H 7.460305 6.697839 2.672942 8.696705 8.036801 47 H 11.246464 11.135023 4.648315 12.614024 12.515301 48 H 9.887339 8.919506 4.628504 11.099324 10.227208 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015679 2.532543 9.799257 0.000000 25 C 2.087027 7.661839 5.218808 8.234158 0.000000 26 C 8.981404 3.011714 11.080040 1.404342 9.261849 27 C 8.359428 3.777738 9.799745 1.403848 8.266760 28 C 10.103773 4.394477 12.196941 2.426249 10.189298 29 C 9.553241 4.954471 11.041511 2.426297 9.290096 30 C 10.372549 5.211439 12.188590 2.807018 10.209947 31 C 11.645191 6.610796 13.462792 4.230759 11.347717 32 H 4.770001 4.221318 4.859740 5.680580 5.927198 33 H 3.262626 3.774058 6.107616 4.757478 3.892978 34 H 2.650980 4.422583 5.192514 6.020997 4.134866 35 H 6.310531 4.895821 5.697983 4.861719 6.502511 36 H 5.952619 5.809977 4.304383 6.361606 6.444822 37 H 6.866544 4.715936 5.935544 5.297395 7.529011 38 H 3.742339 5.586282 5.068581 5.674459 3.229594 39 H 4.618485 7.203052 3.374069 7.385814 4.196534 40 H 4.577168 8.523347 2.162685 10.010633 5.859955 41 H 5.573528 9.382946 2.144536 9.808623 5.262129 42 H 1.081447 6.861784 4.813634 8.359143 3.148170 43 H 7.536196 1.080725 9.794391 2.938618 8.438113 44 H 3.131458 8.505931 5.763082 8.844125 1.080972 45 H 8.996192 2.704569 11.294482 2.164001 9.484769 46 H 7.834360 4.049564 8.919988 2.147520 7.655905 47 H 10.903340 5.051732 13.173585 3.409847 11.039521 48 H 9.984793 5.899787 11.222010 3.410148 9.529530 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802079 6.137278 8.069459 7.515550 8.390461 33 H 5.741063 5.209341 6.884894 6.446821 7.200034 34 H 6.968991 6.610293 8.231663 7.929727 8.666341 35 H 6.237943 4.591991 7.165651 5.782385 6.978709 36 H 7.689029 6.282066 8.735392 7.520614 8.669844 37 H 6.525645 5.380222 7.588824 6.625049 7.640021 38 H 6.927714 5.477788 7.828266 6.573599 7.680970 39 H 8.745036 7.051311 9.651845 8.141082 9.390680 40 H 11.157762 10.306813 12.405431 11.642962 12.637150 41 H 11.167965 9.505735 12.116069 10.595910 11.863543 42 H 9.267099 8.844345 10.465036 10.091688 10.850366 43 H 2.895434 4.318185 4.228778 5.310942 5.282414 44 H 9.871563 8.744929 10.700536 9.666191 10.613160 45 H 1.085648 3.404111 2.131200 3.873900 3.391581 46 H 3.393718 1.084518 3.873383 2.146849 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525659 3.316512 0.000000 34 H 10.042063 2.568174 1.776905 0.000000 35 H 8.212489 3.060543 4.277596 4.711522 0.000000 36 H 9.939487 2.498364 4.737839 4.517160 1.773380 37 H 8.931193 2.488305 4.909997 4.843103 1.770721 38 H 8.867183 4.030567 2.555720 3.492005 3.459659 39 H 10.549096 4.303486 4.500032 4.654179 3.452648 40 H 13.996527 4.535663 6.139005 4.710074 6.449228 41 H 13.014377 5.802455 6.568517 6.208113 5.489293 42 H 12.167162 4.674465 3.657795 2.545815 6.692553 43 H 6.610311 5.158103 4.583006 5.177587 5.960976 44 H 11.668118 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830772 5.825702 6.881529 6.736957 46 H 4.595248 5.571589 4.830428 6.194142 3.668961 47 H 2.673512 8.947459 7.715794 9.021615 8.206356 48 H 2.673172 8.046934 7.012833 8.528810 5.965372 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962747 4.801908 0.000000 39 H 3.104052 4.639254 2.387842 0.000000 40 H 4.960541 6.192838 5.999590 4.952950 0.000000 41 H 4.473538 6.240568 4.724705 2.500611 4.299698 42 H 6.162540 6.978821 4.552290 5.275180 4.177124 43 H 6.856770 5.698230 6.559151 8.254742 9.361438 44 H 7.136286 8.290829 3.751837 4.565413 6.644436 45 H 8.031276 6.813740 7.362311 9.210992 11.165106 46 H 5.407506 4.681461 4.687162 6.078932 9.574620 47 H 9.740697 8.542522 8.813427 10.690439 13.293836 48 H 7.737329 6.977524 6.755384 8.162062 12.009007 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422132 7.509675 0.000000 44 H 5.473251 4.164447 9.284217 0.000000 45 H 11.576960 9.168727 2.217595 10.168289 0.000000 46 H 8.515170 8.369236 4.798170 8.110254 4.296964 47 H 13.152766 11.223704 4.673012 11.555614 2.455545 48 H 10.572268 10.600298 6.336224 9.806968 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831274339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2740 1908. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2268 2091. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000644 -0.000004500 -0.000002130 2 9 -0.000000408 -0.000003177 -0.000002518 3 9 0.000000452 0.000002269 -0.000003301 4 8 0.000000280 0.000002001 0.000000668 5 7 -0.000000338 -0.000001658 0.000003134 6 7 -0.000000009 -0.000000344 -0.000001108 7 7 -0.000000044 0.000000272 0.000004487 8 7 -0.000000332 -0.000001714 0.000005105 9 7 0.000000435 0.000003357 0.000003503 10 6 0.000000061 0.000000078 -0.000000438 11 6 0.000000013 -0.000000508 -0.000002610 12 6 -0.000000331 -0.000001977 0.000001271 13 6 0.000000156 0.000000666 -0.000001175 14 6 0.000000352 0.000001614 -0.000004163 15 6 -0.000000169 -0.000001468 -0.000001970 16 6 -0.000000161 -0.000001004 -0.000002199 17 6 0.000000445 0.000002914 -0.000001037 18 6 -0.000000195 -0.000001661 -0.000000724 19 6 0.000000029 -0.000000485 -0.000002966 20 6 0.000000513 0.000003464 -0.000001666 21 6 -0.000000517 -0.000002693 0.000003431 22 6 -0.000000537 -0.000004025 -0.000001098 23 6 0.000000320 0.000001743 -0.000002594 24 6 -0.000000082 -0.000000655 0.000000293 25 6 -0.000000188 0.000000177 0.000005671 26 6 -0.000000411 -0.000002009 0.000000732 27 6 0.000000166 0.000001724 0.000000664 28 6 -0.000000247 -0.000001007 0.000001775 29 6 0.000000263 0.000002775 0.000001317 30 6 0.000000167 0.000001427 0.000001970 31 6 0.000000464 0.000002530 0.000002709 32 1 -0.000000186 -0.000001837 -0.000003601 33 1 -0.000000371 -0.000002097 0.000002090 34 1 -0.000000546 -0.000003609 0.000000395 35 1 0.000000524 0.000002961 -0.000003233 36 1 0.000000462 0.000002320 -0.000004704 37 1 0.000000320 0.000001160 -0.000005749 38 1 0.000000253 0.000002127 0.000002230 39 1 0.000000650 0.000004221 -0.000000238 40 1 -0.000000168 -0.000001833 -0.000003691 41 1 0.000000819 0.000005216 -0.000001465 42 1 -0.000000688 -0.000004266 0.000002470 43 1 -0.000000789 -0.000005462 -0.000000833 44 1 0.000000032 0.000001403 0.000006994 45 1 -0.000000579 -0.000003859 0.000000492 46 1 0.000000421 0.000002799 0.000000164 47 1 -0.000000320 -0.000002029 0.000002015 48 1 0.000000662 0.000004660 0.000001630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006994 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000025 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 20 116 Trust test= 0.00D+00 RLast= 6.39D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 0 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= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00109 0.00219 0.00289 0.00487 0.00547 Eigenvalues --- 0.00564 0.00998 0.01329 0.01471 0.01480 Eigenvalues --- 0.01527 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02111 0.02119 0.02130 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02287 0.02356 Eigenvalues --- 0.02382 0.02472 0.02908 0.03918 0.04125 Eigenvalues --- 0.04727 0.04938 0.05099 0.05486 0.05635 Eigenvalues --- 0.05677 0.05915 0.06316 0.06485 0.07065 Eigenvalues --- 0.07871 0.08237 0.08291 0.09310 0.12355 Eigenvalues --- 0.14642 0.15727 0.15755 0.15991 0.16000 Eigenvalues --- 0.16002 0.16006 0.16010 0.16013 0.16026 Eigenvalues --- 0.16068 0.16078 0.16158 0.16415 0.17400 Eigenvalues --- 0.17667 0.19461 0.19705 0.21235 0.21984 Eigenvalues --- 0.22595 0.23049 0.23406 0.23481 0.23850 Eigenvalues --- 0.24206 0.24334 0.24716 0.24952 0.25000 Eigenvalues --- 0.25153 0.25296 0.25816 0.26022 0.27156 Eigenvalues --- 0.27715 0.29048 0.29597 0.30509 0.31196 Eigenvalues --- 0.32344 0.33207 0.33860 0.34346 0.34407 Eigenvalues --- 0.34506 0.34545 0.34690 0.34835 0.35369 Eigenvalues --- 0.35387 0.35487 0.35518 0.35580 0.35657 Eigenvalues --- 0.35708 0.35830 0.36043 0.36152 0.36785 Eigenvalues --- 0.37095 0.41757 0.42014 0.42473 0.43287 Eigenvalues --- 0.43408 0.44233 0.45267 0.45371 0.45924 Eigenvalues --- 0.46779 0.47025 0.47296 0.47434 0.47784 Eigenvalues --- 0.47918 0.48331 0.49721 0.50556 0.51260 Eigenvalues --- 0.52216 0.53666 0.54563 0.55625 0.59249 Eigenvalues --- 0.62900 0.63181 1.22861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.64965448D-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= 1.09057504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000261 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 -0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 -0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 -0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11251 0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 -0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 0.00000 0.00000 0.00000 0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A40 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A41 2.16057 0.00000 0.00000 0.00000 0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 -0.00000 0.00000 -0.00000 -0.00000 2.00094 A46 2.08128 0.00000 0.00000 0.00000 0.00000 2.08128 A47 2.20096 -0.00000 0.00000 -0.00000 -0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 -0.00000 -0.00000 2.11310 A50 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A51 2.06670 -0.00000 0.00000 -0.00000 -0.00000 2.06670 A52 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A54 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 -0.00000 0.00000 -0.00000 -0.00000 2.13616 A56 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A58 2.10452 -0.00000 0.00000 0.00000 0.00000 2.10452 A59 2.25044 0.00000 0.00000 0.00000 0.00000 2.25044 A60 2.06832 -0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 A62 2.13043 0.00000 0.00000 0.00000 0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 -0.00000 0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 0.00000 0.00000 0.00000 0.00000 2.15176 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A71 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A74 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A77 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A78 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A79 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A80 2.08896 0.00000 0.00000 -0.00000 -0.00000 2.08896 A81 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14171 A85 3.14211 0.00000 0.00000 0.00000 0.00000 3.14211 D1 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D2 -3.12823 -0.00000 0.00000 -0.00000 -0.00000 -3.12823 D3 -0.00655 0.00000 0.00000 0.00000 0.00000 -0.00655 D4 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 D5 -2.87460 -0.00000 0.00000 0.00000 0.00000 -2.87460 D6 -0.79951 0.00000 0.00000 0.00000 0.00000 -0.79951 D7 1.32431 -0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.00384 -0.00000 0.00000 -0.00000 -0.00000 3.00384 D9 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D10 -1.03696 0.00000 0.00000 0.00000 0.00000 -1.03696 D11 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-0.00000 0.00058 D121 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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=-2.584081D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590224 2 9 0 -3.559238 -1.032241 1.725579 3 9 0 -6.951384 -0.992168 -1.509290 4 8 0 -0.808942 0.390011 -1.203141 5 7 0 -2.248181 1.997367 0.860094 6 7 0 1.598801 -1.026099 0.197811 7 7 0 -2.025976 2.787794 -0.225278 8 7 0 -3.928463 3.412569 0.843224 9 7 0 8.788624 0.601331 -1.730261 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246834 12 6 0 -1.420195 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975009 15 6 0 0.514968 -1.314129 0.856839 16 6 0 -3.938973 -0.816878 0.439990 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272552 -1.026811 0.130729 20 6 0 -4.769495 -0.370993 -2.151258 21 6 0 -3.388889 2.375585 1.466478 22 6 0 2.413390 -1.098333 2.367221 23 6 0 -5.663613 -0.796057 -1.180325 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179609 26 6 0 5.137468 -0.439739 1.264465 27 6 0 4.124789 -0.398464 -0.927108 28 6 0 6.368048 -0.137395 0.709299 29 6 0 5.351211 -0.096010 -1.494299 30 6 0 6.486147 0.037158 -0.679484 31 6 0 7.750336 0.347187 -1.256328 32 1 0 -1.484368 -1.973051 1.002715 33 1 0 -0.378956 1.148511 1.184843 34 1 0 -1.743003 0.371847 2.017646 35 1 0 -0.114834 -1.967037 -1.734303 36 1 0 -1.749477 -2.572389 -1.408164 37 1 0 -0.344341 -3.385410 -0.699414 38 1 0 -1.062430 1.327941 -1.271245 39 1 0 -2.720116 0.155201 -2.527648 40 1 0 -5.976212 -1.355165 0.885320 41 1 0 -5.111551 -0.201555 -3.165476 42 1 0 -3.769937 1.876583 2.347006 43 1 0 3.086805 -1.061548 3.211688 44 1 0 -3.185819 4.400342 -0.913680 45 1 0 5.065972 -0.571318 2.339735 46 1 0 3.243802 -0.501674 -1.551119 47 1 0 7.244012 -0.034491 1.340906 48 1 0 5.441026 0.039107 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743199 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937534 7 N 5.808851 4.555152 6.340067 2.861250 1.360949 8 N 6.984107 4.546561 5.837301 4.801549 2.196913 9 N 9.350947 12.925984 15.822007 9.614353 11.422343 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908056 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128358 6.376086 2.812893 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309870 17 C 6.201119 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285949 9.968466 4.345192 5.724410 19 C 6.526277 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357673 4.142950 4.586328 21 C 5.760773 3.421904 5.734834 4.210166 1.346093 22 C 1.710956 6.007359 10.135956 5.034489 5.795260 23 C 7.475527 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174541 6.764822 25 C 6.932886 5.048413 6.174840 4.066599 2.089484 26 C 4.689985 8.729054 12.415282 6.491330 7.787863 27 C 4.984894 8.153692 11.107341 5.003958 7.039094 28 C 6.064859 10.019211 13.529969 7.446125 8.878027 29 C 6.297766 9.520517 12.335200 6.186152 8.226552 30 C 6.765228 10.384493 13.502419 7.322366 9.083017 31 C 8.184376 11.777141 14.764770 8.559551 10.352424 32 H 2.793325 2.390134 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153498 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970769 6.909371 2.513881 5.196015 36 H 4.847509 3.932891 5.437569 3.114876 5.126049 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333983 0.973964 2.529178 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946318 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630736 2.981916 5.763883 4.856020 2.131018 43 H 2.444739 6.810232 11.093137 6.064205 6.583998 44 H 7.886948 6.051288 6.604043 4.670769 3.130451 45 H 4.407689 8.659324 12.625726 6.927536 7.892042 46 H 4.925533 7.569650 10.207064 4.164244 6.497772 47 H 6.759201 10.856044 14.510342 8.455912 9.719124 48 H 7.127218 10.028923 12.480153 6.406677 8.643152 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619681 11.135581 13.275924 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591471 1.545994 13 C 4.679384 3.327900 4.134500 11.881994 1.529523 14 C 2.976087 5.405381 6.876974 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134707 4.248639 12.988958 2.566929 17 C 5.484114 3.634068 4.472935 12.254990 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426150 19 C 6.871680 5.021773 4.692795 14.276931 3.859007 20 C 6.819273 4.605892 4.897919 13.599457 3.841158 21 C 6.169119 2.211219 1.324735 12.714517 3.513283 22 C 2.318429 6.444455 7.930316 7.766712 4.747157 23 C 7.395596 5.195046 4.981770 14.530047 4.325591 24 C 2.451993 6.931052 8.879273 5.400051 5.563462 25 C 6.589833 1.328039 1.355423 12.326840 4.068480 26 C 3.742156 7.996951 9.859454 4.835612 6.806833 27 C 2.835486 6.962522 9.083662 4.836941 5.711501 28 C 4.878231 8.938110 10.892122 3.515160 7.933165 29 C 4.220057 8.021822 10.192472 3.515362 7.011796 30 C 5.078022 8.957038 11.053331 2.593033 8.031029 31 C 6.468525 10.128963 12.255571 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635442 2.160940 34 H 4.053851 3.308714 3.924474 11.180994 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022578 5.496111 6.755476 11.010350 2.758400 37 H 3.185461 6.415696 7.838252 10.018372 3.494471 38 H 3.844708 2.038048 4.126839 9.888474 1.933413 39 H 5.241816 3.565570 4.840798 11.544953 2.714131 40 H 7.613263 5.831115 5.189060 15.121822 4.720515 41 H 7.551185 5.205934 5.525511 13.997118 4.713092 42 H 6.470545 3.238572 2.155399 13.265286 3.897933 43 H 3.361379 7.264344 8.651089 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589145 4.909543 45 H 4.100725 8.255826 9.950416 5.638981 7.042295 46 H 2.457601 6.352088 8.514433 5.656302 4.991691 47 H 5.844516 9.815850 11.702740 3.496020 8.886748 48 H 4.851997 8.294296 10.526045 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500958 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839964 20 C 4.738199 4.807438 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681896 8.310134 6.608632 4.722099 27 C 5.223539 6.024158 7.124954 5.282936 4.129372 28 C 7.354531 7.856884 9.433623 7.668509 5.972020 29 C 6.587098 7.303740 8.403612 6.555107 5.513702 30 C 7.547082 8.138802 9.484078 7.653671 6.311991 31 C 8.918645 9.476171 10.789512 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047691 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895141 2.130899 3.585315 4.907082 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617772 5.720846 3.426245 5.351355 7.005323 42 H 4.940578 2.866759 3.709312 6.205279 5.546319 43 H 4.943032 5.331658 7.141330 5.843194 3.496206 44 H 6.457934 4.455187 4.811633 7.233167 7.034610 45 H 6.338192 6.753945 8.535220 6.950273 4.843799 46 H 4.576506 5.518795 6.321874 4.472743 3.728925 47 H 8.292500 8.711053 10.397974 8.663969 6.866719 48 H 7.056636 7.811199 8.691441 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398248 4.132818 6.915238 4.112020 4.747398 22 C 6.644242 7.238613 1.376670 8.005043 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561355 4.133158 7.410139 5.151625 4.764447 26 C 9.121611 9.109675 2.503675 10.488018 10.479495 27 C 8.189523 7.618624 2.481668 9.477544 8.978173 28 C 10.332905 10.122515 3.772718 11.688857 11.501402 29 C 9.516756 8.798194 3.758763 10.787559 10.145733 30 C 10.519778 9.991707 4.270894 11.834503 11.358793 31 C 11.868972 11.216733 5.694624 13.168424 12.572305 32 H 2.771008 3.854335 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953701 4.202042 4.712422 4.239625 5.204924 35 H 4.546918 3.780459 4.080558 5.564568 4.938327 36 H 3.360266 2.960921 5.333394 4.143556 3.810360 37 H 4.562563 4.593470 4.286897 5.526245 5.547662 38 H 3.975308 2.859803 4.931766 5.023496 4.171706 39 H 3.352227 1.084794 6.559272 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304544 4.625574 7.149605 3.949612 5.126899 43 H 7.556702 8.270394 2.221127 8.909117 9.537270 44 H 5.442338 4.662470 8.145648 5.907557 5.177380 45 H 9.206432 9.464174 2.733837 10.581695 10.814138 46 H 7.460304 6.697839 2.672942 8.696704 8.036802 47 H 11.246464 11.135025 4.648315 12.614024 12.515303 48 H 9.887338 8.919506 4.628504 11.099324 10.227210 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218808 8.234158 0.000000 26 C 8.981405 3.011713 11.080041 1.404342 9.261851 27 C 8.359424 3.777738 9.799746 1.403848 8.266756 28 C 10.103773 4.394477 12.196942 2.426249 10.189299 29 C 9.553237 4.954471 11.041512 2.426297 9.290092 30 C 10.372547 5.211439 12.188591 2.807018 10.209946 31 C 11.645188 6.610796 13.462793 4.230760 11.347715 32 H 4.770001 4.221318 4.859739 5.680580 5.927199 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422582 5.192514 6.020995 4.134867 35 H 6.310531 4.895821 5.697985 4.861719 6.502511 36 H 5.952620 5.809977 4.304385 6.361606 6.444822 37 H 6.866544 4.715935 5.935544 5.297395 7.529011 38 H 3.742339 5.586284 5.068581 5.674460 3.229594 39 H 4.618485 7.203053 3.374069 7.385816 4.196533 40 H 4.577169 8.523345 2.162685 10.010632 5.859956 41 H 5.573528 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861784 4.813634 8.359141 3.148170 43 H 7.536197 1.080725 9.794390 2.938618 8.438115 44 H 3.131458 8.505932 5.763082 8.844124 1.080972 45 H 8.996194 2.704569 11.294482 2.164001 9.484773 46 H 7.834354 4.049564 8.919989 2.147520 7.655899 47 H 10.903341 5.051732 13.173586 3.409847 11.039523 48 H 9.984787 5.899787 11.222011 3.410148 9.529524 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741063 5.209337 6.884894 6.446817 7.200032 34 H 6.968991 6.610290 8.231661 7.929724 8.666339 35 H 6.237943 4.591992 7.165651 5.782386 6.978710 36 H 7.689028 6.282067 8.735392 7.520615 8.669845 37 H 6.525644 5.380224 7.588823 6.625051 7.640022 38 H 6.927716 5.477787 7.828268 6.573597 7.680971 39 H 8.745039 7.051312 9.651848 8.141083 9.390683 40 H 11.157761 10.306813 12.405431 11.642962 12.637150 41 H 11.167967 9.505737 12.116072 10.595912 11.863546 42 H 9.267098 8.844341 10.465034 10.091684 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871566 8.744925 10.700538 9.666188 10.613159 45 H 1.085648 3.404111 2.131200 3.873900 3.391582 46 H 3.393718 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525657 3.316513 0.000000 34 H 10.042061 2.568175 1.776905 0.000000 35 H 8.212490 3.060543 4.277595 4.711522 0.000000 36 H 9.939488 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555719 3.492005 3.459659 39 H 10.549099 4.303486 4.500032 4.654179 3.452649 40 H 13.996527 4.535662 6.139005 4.710074 6.449229 41 H 13.014380 5.802454 6.568517 6.208113 5.489295 42 H 12.167159 4.674466 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583008 5.177586 5.960976 44 H 11.668117 6.869326 4.780866 5.186826 7.116733 45 H 4.580517 6.830771 5.825705 6.881529 6.736956 46 H 4.595249 5.571589 4.830422 6.194138 3.668963 47 H 2.673512 8.947458 7.715795 9.021615 8.206356 48 H 2.673172 8.046935 7.012828 8.528806 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104051 4.639254 2.387842 0.000000 40 H 4.960543 6.192839 5.999590 4.952950 0.000000 41 H 4.473538 6.240568 4.724706 2.500611 4.299698 42 H 6.162541 6.978822 4.552289 5.275180 4.177125 43 H 6.856770 5.698229 6.559153 8.254743 9.361436 44 H 7.136285 8.290829 3.751837 4.565412 6.644437 45 H 8.031275 6.813738 7.362315 9.210995 11.165105 46 H 5.407508 4.681464 4.687159 6.078932 9.574620 47 H 9.740696 8.542521 8.813430 10.690442 13.293836 48 H 7.737331 6.977527 6.755381 8.162063 12.009007 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509674 0.000000 44 H 5.473251 4.164447 9.284219 0.000000 45 H 11.576962 9.168728 2.217595 10.168293 0.000000 46 H 8.515171 8.369231 4.798170 8.110248 4.296964 47 H 13.152769 11.223704 4.673012 11.555617 2.455545 48 H 10.572270 10.600293 6.336224 9.806962 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4830805474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1528 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 3.93D-15 for 1461 487. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000629 -0.000004483 -0.000002142 2 9 -0.000000408 -0.000003179 -0.000002521 3 9 0.000000427 0.000002267 -0.000003307 4 8 0.000000292 0.000002004 0.000000668 5 7 -0.000000342 -0.000001617 0.000003102 6 7 -0.000000043 -0.000000283 -0.000001141 7 7 -0.000000055 0.000000247 0.000004484 8 7 -0.000000380 -0.000001686 0.000005114 9 7 0.000000450 0.000003364 0.000003485 10 6 0.000000035 0.000000088 -0.000000449 11 6 0.000000007 -0.000000496 -0.000002600 12 6 -0.000000312 -0.000001976 0.000001267 13 6 0.000000138 0.000000662 -0.000001213 14 6 0.000000351 0.000001620 -0.000004169 15 6 -0.000000176 -0.000001516 -0.000001955 16 6 -0.000000115 -0.000000982 -0.000002199 17 6 0.000000457 0.000002907 -0.000001001 18 6 -0.000000218 -0.000001723 -0.000000692 19 6 0.000000016 -0.000000491 -0.000002949 20 6 0.000000540 0.000003470 -0.000001672 21 6 -0.000000498 -0.000002712 0.000003419 22 6 -0.000000569 -0.000004021 -0.000001066 23 6 0.000000331 0.000001746 -0.000002614 24 6 -0.000000080 -0.000000651 0.000000253 25 6 -0.000000139 0.000000136 0.000005697 26 6 -0.000000302 -0.000001991 0.000000732 27 6 0.000000261 0.000001760 0.000000583 28 6 -0.000000197 -0.000000978 0.000001555 29 6 0.000000436 0.000002802 0.000001441 30 6 0.000000226 0.000001445 0.000001911 31 6 0.000000112 0.000002437 0.000002894 32 1 -0.000000181 -0.000001838 -0.000003594 33 1 -0.000000368 -0.000002109 0.000002096 34 1 -0.000000551 -0.000003607 0.000000399 35 1 0.000000522 0.000002958 -0.000003232 36 1 0.000000465 0.000002323 -0.000004701 37 1 0.000000319 0.000001160 -0.000005747 38 1 0.000000251 0.000002122 0.000002225 39 1 0.000000640 0.000004220 -0.000000230 40 1 -0.000000174 -0.000001836 -0.000003684 41 1 0.000000819 0.000005216 -0.000001462 42 1 -0.000000699 -0.000004270 0.000002477 43 1 -0.000000792 -0.000005456 -0.000000833 44 1 0.000000031 0.000001403 0.000006999 45 1 -0.000000583 -0.000003857 0.000000519 46 1 0.000000413 0.000002792 0.000000162 47 1 -0.000000369 -0.000002034 0.000002002 48 1 0.000000642 0.000004645 0.000001687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006999 RMS 0.000002226 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 0.000000014 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 20 117 Trust test= 0.00D+00 RLast= 6.72D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 0 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00109 0.00219 0.00291 0.00486 0.00547 Eigenvalues --- 0.00564 0.00998 0.01328 0.01471 0.01480 Eigenvalues --- 0.01527 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02111 0.02119 0.02130 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02287 0.02359 Eigenvalues --- 0.02380 0.02472 0.02908 0.03918 0.04126 Eigenvalues --- 0.04726 0.04937 0.05100 0.05486 0.05635 Eigenvalues --- 0.05677 0.05915 0.06316 0.06484 0.07062 Eigenvalues --- 0.07870 0.08236 0.08287 0.09310 0.12354 Eigenvalues --- 0.14637 0.15728 0.15759 0.15991 0.16000 Eigenvalues --- 0.16002 0.16006 0.16010 0.16013 0.16026 Eigenvalues --- 0.16068 0.16078 0.16158 0.16416 0.17397 Eigenvalues --- 0.17665 0.19459 0.19710 0.21245 0.21984 Eigenvalues --- 0.22595 0.23048 0.23408 0.23481 0.23852 Eigenvalues --- 0.24205 0.24331 0.24716 0.24953 0.25001 Eigenvalues --- 0.25151 0.25297 0.25815 0.26022 0.27157 Eigenvalues --- 0.27714 0.29046 0.29594 0.30507 0.31196 Eigenvalues --- 0.32338 0.33220 0.33859 0.34347 0.34406 Eigenvalues --- 0.34506 0.34545 0.34689 0.34835 0.35370 Eigenvalues --- 0.35387 0.35489 0.35517 0.35578 0.35657 Eigenvalues --- 0.35703 0.35832 0.36043 0.36152 0.36787 Eigenvalues --- 0.37091 0.41758 0.42016 0.42472 0.43302 Eigenvalues --- 0.43384 0.44233 0.45254 0.45390 0.45898 Eigenvalues --- 0.46780 0.47048 0.47297 0.47425 0.47791 Eigenvalues --- 0.47921 0.48345 0.49729 0.50539 0.51264 Eigenvalues --- 0.52218 0.53667 0.54563 0.55630 0.59253 Eigenvalues --- 0.62896 0.63177 1.22851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.20976658D-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= 1.09067237D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000146 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 -0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-9.386785D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463330 2.590224 2 9 0 -3.559238 -1.032241 1.725579 3 9 0 -6.951383 -0.992168 -1.509291 4 8 0 -0.808942 0.390012 -1.203140 5 7 0 -2.248182 1.997367 0.860095 6 7 0 1.598801 -1.026098 0.197811 7 7 0 -2.025976 2.787794 -0.225276 8 7 0 -3.928464 3.412568 0.843225 9 7 0 8.788623 0.601330 -1.730261 10 6 0 -1.522583 -0.148613 -0.111013 11 6 0 -0.843423 -1.504851 0.246834 12 6 0 -1.420195 0.829670 1.081705 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975008 15 6 0 0.514968 -1.314129 0.856839 16 6 0 -3.938973 -0.816878 0.439990 17 6 0 -3.441781 -0.172457 -1.786961 18 6 0 2.686996 -0.897976 1.032972 19 6 0 -5.272551 -1.026811 0.130728 20 6 0 -4.769495 -0.370992 -2.151259 21 6 0 -3.388890 2.375584 1.466479 22 6 0 2.413390 -1.098332 2.367221 23 6 0 -5.663612 -0.796056 -1.180326 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179607 26 6 0 5.137468 -0.439736 1.264465 27 6 0 4.124790 -0.398467 -0.927108 28 6 0 6.368048 -0.137393 0.709298 29 6 0 5.351211 -0.096013 -1.494300 30 6 0 6.486147 0.037158 -0.679485 31 6 0 7.750336 0.347186 -1.256329 32 1 0 -1.484368 -1.973051 1.002715 33 1 0 -0.378956 1.148511 1.184845 34 1 0 -1.743003 0.371846 2.017647 35 1 0 -0.114835 -1.967037 -1.734303 36 1 0 -1.749477 -2.572389 -1.408163 37 1 0 -0.344341 -3.385410 -0.699414 38 1 0 -1.062430 1.327941 -1.271244 39 1 0 -2.720115 0.155202 -2.527648 40 1 0 -5.976212 -1.355165 0.885318 41 1 0 -5.111549 -0.201553 -3.165477 42 1 0 -3.769939 1.876581 2.347006 43 1 0 3.086806 -1.061546 3.211688 44 1 0 -3.185820 4.400342 -0.913678 45 1 0 5.065972 -0.571314 2.339735 46 1 0 3.243803 -0.501678 -1.551120 47 1 0 7.244012 -0.034488 1.340906 48 1 0 5.441027 0.039102 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422817 0.000000 3 F 8.743199 4.687498 0.000000 4 O 4.502878 4.261963 6.303470 0.000000 5 N 4.898924 3.412691 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719002 3.124941 4.937534 7 N 5.808850 4.555151 6.340066 2.861250 1.360949 8 N 6.984106 4.546560 5.837300 4.801550 2.196913 9 N 9.350947 12.925984 15.822006 9.614352 11.422344 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503230 2.908056 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128358 6.376086 2.812893 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285950 9.968466 4.345191 5.724410 19 C 6.526277 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760772 3.421903 5.734833 4.210166 1.346093 22 C 1.710956 6.007359 10.135956 5.034488 5.795260 23 C 7.475527 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673169 11.129759 5.174541 6.764823 25 C 6.932885 5.048413 6.174839 4.066599 2.089484 26 C 4.689985 8.729054 12.415282 6.491328 7.787863 27 C 4.984894 8.153693 11.107341 5.003958 7.039097 28 C 6.064859 10.019211 13.529968 7.446124 8.878027 29 C 6.297766 9.520518 12.335200 6.186152 8.226554 30 C 6.765228 10.384493 13.502418 7.322366 9.083018 31 C 8.184376 11.777141 14.764769 8.559550 10.352425 32 H 2.793325 2.390134 6.095947 3.302432 4.045735 33 H 3.175951 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440151 4.970769 6.909370 2.513881 5.196015 36 H 4.847509 3.932891 5.437568 3.114877 5.126048 37 H 3.965921 4.664071 7.073650 3.837109 5.918696 38 H 5.100156 4.559107 6.333983 0.973964 2.529179 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946319 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630736 2.981915 5.763882 4.856020 2.131018 43 H 2.444739 6.810233 11.093137 6.064204 6.583998 44 H 7.886947 6.051287 6.604043 4.670769 3.130451 45 H 4.407689 8.659324 12.625726 6.927534 7.892040 46 H 4.925533 7.569651 10.207064 4.164246 6.497775 47 H 6.759201 10.856044 14.510342 8.455911 9.719123 48 H 7.127218 10.028924 12.480153 6.406678 8.643156 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135582 13.275926 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652326 2.430931 3.608276 10.591472 1.545994 13 C 4.679384 3.327900 4.134499 11.881993 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134707 4.248638 12.988958 2.566929 17 C 5.484113 3.634068 4.472935 12.254989 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426149 19 C 6.871680 5.021773 4.692794 14.276931 3.859007 20 C 6.819273 4.605892 4.897918 13.599456 3.841158 21 C 6.169119 2.211219 1.324735 12.714518 3.513282 22 C 2.318429 6.444455 7.930315 7.766711 4.747157 23 C 7.395595 5.195046 4.981769 14.530046 4.325591 24 C 2.451993 6.931052 8.879273 5.400050 5.563462 25 C 6.589833 1.328039 1.355423 12.326841 4.068480 26 C 3.742156 7.996950 9.859453 4.835612 6.806833 27 C 2.835486 6.962525 9.083665 4.836941 5.711502 28 C 4.878231 8.938109 10.892122 3.515160 7.933164 29 C 4.220057 8.021824 10.192475 3.515361 7.011797 30 C 5.078022 8.957039 11.053333 2.593033 8.031029 31 C 6.468525 10.128964 12.255573 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100756 2.718155 4.223939 9.635443 2.160940 34 H 4.053851 3.308714 3.924474 11.180995 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022578 5.496111 6.755475 11.010350 2.758400 37 H 3.185461 6.415696 7.838251 10.018372 3.494471 38 H 3.844708 2.038048 4.126839 9.888474 1.933413 39 H 5.241816 3.565570 4.840798 11.544952 2.714131 40 H 7.613263 5.831114 5.189058 15.121822 4.720515 41 H 7.551184 5.205934 5.525510 13.997116 4.713092 42 H 6.470545 3.238572 2.155399 13.265288 3.897932 43 H 3.361379 7.264343 8.651088 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589146 4.909543 45 H 4.100725 8.255824 9.950414 5.638981 7.042294 46 H 2.457602 6.352091 8.514436 5.656302 4.991693 47 H 5.844515 9.815849 11.702739 3.496020 8.886747 48 H 4.851997 8.294300 10.526048 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893768 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849723 5.839964 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406629 5.984235 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168725 6.526354 24 C 4.931253 5.629302 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681896 8.310134 6.608632 4.722099 27 C 5.223539 6.024160 7.124954 5.282936 4.129372 28 C 7.354531 7.856884 9.433623 7.668509 5.972019 29 C 6.587099 7.303741 8.403612 6.555106 5.513702 30 C 7.547082 8.138803 9.484078 7.653671 6.311991 31 C 8.918645 9.476172 10.789512 8.949957 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047691 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741317 39 H 3.738382 3.895142 2.130899 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639414 6.491373 41 H 5.617772 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866759 3.709312 6.205278 5.546319 43 H 4.943032 5.331658 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233168 7.034610 45 H 6.338192 6.753944 8.535219 6.950274 4.843799 46 H 4.576506 5.518798 6.321875 4.472742 3.728925 47 H 8.292500 8.711052 10.397973 8.663969 6.866719 48 H 7.056636 7.811201 8.691442 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398247 4.132818 6.915238 4.112019 4.747397 22 C 6.644243 7.238612 1.376670 8.005043 8.517013 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147338 25 C 4.561354 4.133158 7.410139 5.151624 4.764446 26 C 9.121611 9.109674 2.503675 10.488018 10.479494 27 C 8.189524 7.618624 2.481668 9.477545 8.978173 28 C 10.332905 10.122514 3.772718 11.688857 11.501401 29 C 9.516757 8.798194 3.758763 10.787559 10.145733 30 C 10.519778 9.991707 4.270894 11.834503 11.358793 31 C 11.868972 11.216733 5.694624 13.168424 12.572304 32 H 2.771008 3.854335 4.307780 4.000758 4.827650 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953701 4.202042 4.712422 4.239625 5.204924 35 H 4.546917 3.780458 4.080558 5.564567 4.938327 36 H 3.360265 2.960921 5.333394 4.143555 3.810360 37 H 4.562563 4.593470 4.286897 5.526245 5.547662 38 H 3.975308 2.859803 4.931766 5.023495 4.171706 39 H 3.352227 1.084794 6.559272 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884215 3.401755 1.083674 42 H 3.304543 4.625573 7.149605 3.949610 5.126899 43 H 7.556702 8.270394 2.221127 8.909117 9.537270 44 H 5.442337 4.662470 8.145648 5.907556 5.177380 45 H 9.206431 9.464173 2.733837 10.581695 10.814137 46 H 7.460305 6.697839 2.672942 8.696705 8.036802 47 H 11.246464 11.135024 4.648315 12.614024 12.515302 48 H 9.887339 8.919506 4.628504 11.099324 10.227209 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015678 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218807 8.234158 0.000000 26 C 8.981404 3.011713 11.080041 1.404342 9.261850 27 C 8.359426 3.777738 9.799746 1.403848 8.266759 28 C 10.103773 4.394477 12.196941 2.426249 10.189299 29 C 9.553240 4.954471 11.041512 2.426297 9.290095 30 C 10.372548 5.211439 12.188590 2.807018 10.209947 31 C 11.645190 6.610796 13.462793 4.230759 11.347717 32 H 4.770001 4.221318 4.859740 5.680580 5.927198 33 H 3.262626 3.774058 6.107616 4.757477 3.892978 34 H 2.650980 4.422582 5.192514 6.020996 4.134866 35 H 6.310531 4.895821 5.697984 4.861719 6.502511 36 H 5.952619 5.809977 4.304384 6.361606 6.444822 37 H 6.866544 4.715936 5.935544 5.297395 7.529011 38 H 3.742339 5.586283 5.068581 5.674460 3.229594 39 H 4.618485 7.203052 3.374069 7.385815 4.196533 40 H 4.577168 8.523346 2.162685 10.010633 5.859955 41 H 5.573527 9.382946 2.144536 9.808624 5.262129 42 H 1.081447 6.861784 4.813633 8.359142 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438114 44 H 3.131458 8.505931 5.763081 8.844125 1.080972 45 H 8.996193 2.704569 11.294482 2.164001 9.484771 46 H 7.834358 4.049564 8.919989 2.147520 7.655903 47 H 10.903340 5.051732 13.173586 3.409847 11.039522 48 H 9.984791 5.899787 11.222011 3.410148 9.529528 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741063 5.209339 6.884894 6.446819 7.200033 34 H 6.968991 6.610292 8.231662 7.929725 8.666340 35 H 6.237943 4.591992 7.165651 5.782386 6.978710 36 H 7.689029 6.282067 8.735392 7.520614 8.669845 37 H 6.525645 5.380223 7.588824 6.625050 7.640021 38 H 6.927715 5.477788 7.828267 6.573598 7.680971 39 H 8.745038 7.051312 9.651847 8.141083 9.390682 40 H 11.157762 10.306813 12.405431 11.642962 12.637150 41 H 11.167966 9.505737 12.116070 10.595911 11.863545 42 H 9.267098 8.844343 10.465035 10.091686 10.850365 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871565 8.744928 10.700537 9.666190 10.613160 45 H 1.085648 3.404111 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525658 3.316513 0.000000 34 H 10.042062 2.568174 1.776905 0.000000 35 H 8.212490 3.060543 4.277596 4.711522 0.000000 36 H 9.939488 2.498364 4.737839 4.517160 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555720 3.492005 3.459659 39 H 10.549097 4.303486 4.500032 4.654179 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449229 41 H 13.014379 5.802454 6.568517 6.208113 5.489294 42 H 12.167160 4.674465 3.657795 2.545815 6.692553 43 H 6.610311 5.158103 4.583007 5.177586 5.960976 44 H 11.668118 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825703 6.881529 6.736957 46 H 4.595248 5.571589 4.830425 6.194140 3.668962 47 H 2.673512 8.947458 7.715794 9.021614 8.206356 48 H 2.673172 8.046935 7.012831 8.528808 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104051 4.639254 2.387842 0.000000 40 H 4.960542 6.192838 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724705 2.500611 4.299698 42 H 6.162540 6.978821 4.552290 5.275180 4.177123 43 H 6.856770 5.698230 6.559152 8.254742 9.361437 44 H 7.136285 8.290829 3.751837 4.565413 6.644436 45 H 8.031276 6.813739 7.362313 9.210993 11.165106 46 H 5.407507 4.681463 4.687161 6.078933 9.574620 47 H 9.740697 8.542522 8.813428 10.690440 13.293836 48 H 7.737330 6.977526 6.755383 8.162063 12.009007 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422132 7.509674 0.000000 44 H 5.473251 4.164447 9.284217 0.000000 45 H 11.576961 9.168727 2.217595 10.168291 0.000000 46 H 8.515171 8.369234 4.798170 8.110252 4.296964 47 H 13.152767 11.223704 4.673012 11.555616 2.455545 48 H 10.572269 10.600296 6.336224 9.806966 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831394770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1528 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1335 232. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 1 cycles NFock= 1 Conv=0.79D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000643 -0.000004491 -0.000002196 2 9 -0.000000426 -0.000003156 -0.000002624 3 9 0.000000492 0.000002278 -0.000003300 4 8 0.000000290 0.000001997 0.000000653 5 7 -0.000000425 -0.000001616 0.000003149 6 7 -0.000000018 -0.000000340 -0.000001118 7 7 -0.000000007 0.000000207 0.000004524 8 7 -0.000000399 -0.000001733 0.000005185 9 7 0.000000526 0.000003380 0.000003464 10 6 0.000000100 0.000000101 -0.000000424 11 6 0.000000063 -0.000000522 -0.000002574 12 6 -0.000000345 -0.000001951 0.000001284 13 6 0.000000165 0.000000639 -0.000001065 14 6 0.000000361 0.000001606 -0.000004151 15 6 -0.000000271 -0.000001497 -0.000001910 16 6 -0.000000250 -0.000001048 -0.000002086 17 6 0.000000449 0.000002933 -0.000001102 18 6 -0.000000023 -0.000001636 -0.000000697 19 6 0.000000106 -0.000000457 -0.000003015 20 6 0.000000426 0.000003451 -0.000001693 21 6 -0.000000422 -0.000002749 0.000003409 22 6 -0.000000546 -0.000004021 -0.000001153 23 6 0.000000293 0.000001714 -0.000002503 24 6 0.000000024 -0.000000648 0.000000419 25 6 -0.000000157 0.000000202 0.000005617 26 6 -0.000000526 -0.000002020 0.000000589 27 6 0.000000101 0.000001699 0.000000810 28 6 -0.000000376 -0.000001058 0.000001973 29 6 0.000000182 0.000002777 0.000001187 30 6 0.000000232 0.000001435 0.000002019 31 6 0.000000431 0.000002523 0.000002711 32 1 -0.000000182 -0.000001828 -0.000003616 33 1 -0.000000383 -0.000002109 0.000002085 34 1 -0.000000538 -0.000003603 0.000000373 35 1 0.000000527 0.000002964 -0.000003242 36 1 0.000000450 0.000002319 -0.000004711 37 1 0.000000316 0.000001166 -0.000005753 38 1 0.000000246 0.000002132 0.000002226 39 1 0.000000684 0.000004235 -0.000000267 40 1 -0.000000150 -0.000001823 -0.000003714 41 1 0.000000829 0.000005221 -0.000001478 42 1 -0.000000685 -0.000004242 0.000002441 43 1 -0.000000803 -0.000005463 -0.000000846 44 1 0.000000024 0.000001429 0.000006974 45 1 -0.000000557 -0.000003849 0.000000436 46 1 0.000000425 0.000002804 0.000000127 47 1 -0.000000296 -0.000002022 0.000001988 48 1 0.000000684 0.000004669 0.000001593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006974 RMS 0.000002228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000050 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 20 118 Trust test= 0.00D+00 RLast= 3.97D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 -1 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00108 0.00224 0.00288 0.00486 0.00546 Eigenvalues --- 0.00566 0.00998 0.01329 0.01470 0.01480 Eigenvalues --- 0.01527 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02111 0.02119 0.02130 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02287 0.02358 Eigenvalues --- 0.02381 0.02472 0.02908 0.03919 0.04125 Eigenvalues --- 0.04726 0.04938 0.05101 0.05486 0.05635 Eigenvalues --- 0.05677 0.05917 0.06315 0.06483 0.07060 Eigenvalues --- 0.07871 0.08237 0.08284 0.09310 0.12354 Eigenvalues --- 0.14627 0.15728 0.15766 0.15991 0.16001 Eigenvalues --- 0.16002 0.16006 0.16010 0.16013 0.16028 Eigenvalues --- 0.16068 0.16078 0.16157 0.16416 0.17396 Eigenvalues --- 0.17664 0.19462 0.19666 0.21246 0.21979 Eigenvalues --- 0.22595 0.23029 0.23408 0.23482 0.23855 Eigenvalues --- 0.24207 0.24320 0.24717 0.24951 0.25001 Eigenvalues --- 0.25149 0.25302 0.25816 0.26024 0.27153 Eigenvalues --- 0.27712 0.29027 0.29604 0.30513 0.31197 Eigenvalues --- 0.32322 0.33226 0.33856 0.34346 0.34416 Eigenvalues --- 0.34505 0.34546 0.34696 0.34835 0.35372 Eigenvalues --- 0.35390 0.35491 0.35516 0.35580 0.35658 Eigenvalues --- 0.35685 0.35836 0.36026 0.36153 0.36801 Eigenvalues --- 0.37067 0.41759 0.42038 0.42470 0.43297 Eigenvalues --- 0.43342 0.44221 0.45255 0.45396 0.46000 Eigenvalues --- 0.46779 0.47027 0.47296 0.47471 0.47779 Eigenvalues --- 0.47944 0.48312 0.49808 0.50559 0.51273 Eigenvalues --- 0.52228 0.53669 0.54563 0.55637 0.59256 Eigenvalues --- 0.62903 0.63170 1.22832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.44134695D-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= 1.08348362D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000839 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 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-0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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=-1.277722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756761 -1.463333 2.590222 2 9 0 -3.559235 -1.032237 1.725582 3 9 0 -6.951386 -0.992170 -1.509281 4 8 0 -0.808944 0.390008 -1.203146 5 7 0 -2.248179 1.997368 0.860089 6 7 0 1.598801 -1.026098 0.197811 7 7 0 -2.025976 2.787793 -0.225285 8 7 0 -3.928460 3.412571 0.843220 9 7 0 8.788624 0.601336 -1.730255 10 6 0 -1.522583 -0.148614 -0.111016 11 6 0 -0.843423 -1.504852 0.246833 12 6 0 -1.420192 0.829671 1.081700 13 6 0 -2.986391 -0.387954 -0.484412 14 6 0 -0.758663 -2.413166 -0.975009 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816876 0.439993 17 6 0 -3.441785 -0.172461 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026810 0.130734 20 6 0 -4.769499 -0.370997 -2.151255 21 6 0 -3.388885 2.375588 1.466475 22 6 0 2.413389 -1.098335 2.367220 23 6 0 -5.663615 -0.796058 -1.180319 24 6 0 3.994998 -0.576526 0.459341 25 6 0 -3.062771 3.616442 -0.179615 26 6 0 5.137469 -0.439750 1.264466 27 6 0 4.124787 -0.398452 -0.927105 28 6 0 6.368050 -0.137405 0.709301 29 6 0 5.351209 -0.095997 -1.494296 30 6 0 6.486147 0.037161 -0.679481 31 6 0 7.750336 0.347191 -1.256324 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378953 1.148513 1.184836 34 1 0 -1.742999 0.371850 2.017643 35 1 0 -0.114834 -1.967040 -1.734304 36 1 0 -1.749477 -2.572390 -1.408165 37 1 0 -0.344342 -3.385412 -0.699413 38 1 0 -1.062432 1.327938 -1.271251 39 1 0 -2.720120 0.155196 -2.527649 40 1 0 -5.976211 -1.355162 0.885327 41 1 0 -5.111556 -0.201560 -3.165473 42 1 0 -3.769931 1.876588 2.347005 43 1 0 3.086804 -1.061550 3.211688 44 1 0 -3.185821 4.400340 -0.913688 45 1 0 5.065975 -0.571340 2.339735 46 1 0 3.243799 -0.501653 -1.551116 47 1 0 7.244015 -0.034510 1.340908 48 1 0 5.441023 0.039130 -2.567057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422813 0.000000 3 F 8.743195 4.687498 0.000000 4 O 4.502882 4.261963 6.303470 0.000000 5 N 4.898927 3.412690 6.055693 2.985288 0.000000 6 N 2.573682 5.379541 8.719003 3.124943 4.937532 7 N 5.808854 4.555150 6.340066 2.861250 1.360949 8 N 6.984108 4.546560 5.837302 4.801550 2.196913 9 N 9.350947 12.925982 15.822011 9.614355 11.422338 10 C 3.771020 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503232 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988680 4.128360 6.376088 2.812891 5.003904 15 C 1.756516 4.175321 7.838917 2.983347 4.312889 16 C 5.204931 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285947 9.968467 4.345195 5.724409 19 C 6.526273 2.340731 2.347198 4.869333 4.338714 20 C 7.363040 4.114832 2.357672 4.142950 4.586328 21 C 5.760773 3.421904 5.734835 4.210166 1.346093 22 C 1.710956 6.007355 10.135954 5.034492 5.795261 23 C 7.475525 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673165 11.129760 5.174544 6.764820 25 C 6.932889 5.048412 6.174839 4.066599 2.089484 26 C 4.689985 8.729051 12.415284 6.491335 7.787867 27 C 4.984894 8.153688 11.107342 5.003956 7.039085 28 C 6.064859 10.019208 13.529971 7.446130 8.878029 29 C 6.297766 9.520513 12.335202 6.186150 8.226543 30 C 6.765227 10.384490 13.502422 7.322368 9.083014 31 C 8.184376 11.777138 14.764773 8.559553 10.352420 32 H 2.793324 2.390134 6.095944 3.302432 4.045736 33 H 3.175956 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440149 4.970771 6.909375 2.513880 5.196015 36 H 4.847508 3.932895 5.437571 3.114874 5.126048 37 H 3.965919 4.664072 7.073651 3.837108 5.918696 38 H 5.100160 4.559107 6.333983 0.973964 2.529179 39 H 6.395385 4.494895 4.500793 2.337101 3.884984 40 H 6.946314 2.579163 2.610915 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765832 5.407344 42 H 5.630735 2.981916 5.763885 4.856020 2.131017 43 H 2.444739 6.810228 11.093134 6.064209 6.583999 44 H 7.886951 6.051287 6.604043 4.670769 3.130452 45 H 4.407689 8.659322 12.625728 6.927544 7.892051 46 H 4.925533 7.569646 10.207065 4.164237 6.497757 47 H 6.759200 10.856042 14.510345 8.455919 9.719129 48 H 7.127218 10.028919 12.480156 6.406673 8.643140 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118213 2.269691 0.000000 9 N 7.619681 11.135578 13.275920 0.000000 10 C 3.257053 2.981434 4.402369 10.464480 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652323 2.430931 3.608275 10.591467 1.545994 13 C 4.679385 3.327899 4.134500 11.881995 1.529524 14 C 2.976088 5.405381 6.876975 10.040334 2.541309 15 C 1.300759 4.945013 6.487367 8.877806 2.539051 16 C 5.547014 4.134706 4.248639 12.988958 2.566929 17 C 5.484115 3.634068 4.472936 12.254994 2.548076 18 C 1.377707 6.113936 7.898170 6.863909 4.426150 19 C 6.871680 5.021772 4.692795 14.276932 3.859007 20 C 6.819275 4.605891 4.897920 13.599463 3.841158 21 C 6.169116 2.211219 1.324735 12.714511 3.513283 22 C 2.318429 6.444458 7.930316 7.766711 4.747158 23 C 7.395596 5.195046 4.981770 14.530050 4.325591 24 C 2.451993 6.931052 8.879271 5.400051 5.563462 25 C 6.589832 1.328040 1.355423 12.326838 4.068480 26 C 3.742156 7.996958 9.859457 4.835612 6.806835 27 C 2.835486 6.962514 9.083653 4.836941 5.711498 28 C 4.878230 8.938115 10.892125 3.515160 7.933166 29 C 4.220057 8.021814 10.192463 3.515362 7.011794 30 C 5.078022 8.957037 11.053328 2.593034 8.031028 31 C 6.468525 10.128961 12.255567 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937594 2.137855 33 H 3.100752 2.718155 4.223939 9.635436 2.160940 34 H 4.053847 3.308713 3.924474 11.180988 2.202421 35 H 2.748633 5.342101 7.080084 9.266506 2.814870 36 H 4.022579 5.496110 6.755477 11.010353 2.758399 37 H 3.185463 6.415696 7.838252 10.018376 3.494471 38 H 3.844709 2.038048 4.126839 9.888476 1.933413 39 H 5.241819 3.565570 4.840800 11.544959 2.714131 40 H 7.613262 5.831114 5.189059 15.121822 4.720515 41 H 7.551187 5.205934 5.525512 13.997125 4.713092 42 H 6.470542 3.238572 2.155398 13.265279 3.897933 43 H 3.361379 7.264347 8.651088 7.726496 5.755021 44 H 7.319444 2.102247 2.148005 12.589144 4.909543 45 H 4.100724 8.255839 9.950425 5.638981 7.042299 46 H 2.457602 6.352072 8.514418 5.656303 4.991686 47 H 5.844515 9.815859 11.702746 3.496020 8.886751 48 H 4.851997 8.294283 10.526030 3.496105 7.386420 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050400 0.000000 15 C 1.501235 2.896772 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829457 4.500956 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456022 5.894904 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849726 5.839962 20 C 4.738199 4.807438 2.440928 4.651969 6.153350 21 C 4.798408 2.532521 3.406630 5.984236 5.406084 22 C 3.907445 4.479522 6.147689 4.791784 2.435534 23 C 5.076751 5.076058 2.796134 5.168727 6.526354 24 C 4.931253 5.629299 7.047412 5.294138 3.579479 25 C 5.597769 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681898 8.310136 6.608630 4.722099 27 C 5.223539 6.024150 7.124952 5.282940 4.129372 28 C 7.354531 7.856884 9.433625 7.668508 5.972019 29 C 6.587099 7.303732 8.403611 6.555110 5.513702 30 C 7.547082 8.138798 9.484079 7.653673 6.311991 31 C 8.918646 9.476167 10.789513 8.949960 7.718549 32 H 1.096073 2.804569 2.641996 2.152147 2.110166 33 H 2.852355 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047689 35 H 2.160871 4.177970 3.507361 1.090905 2.745352 36 H 2.167854 4.228697 2.674890 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765088 3.741319 39 H 3.738382 3.895142 2.130899 3.585315 4.907083 40 H 5.174514 5.056615 3.427929 5.639417 6.491371 41 H 5.617772 5.720846 3.426245 5.351355 7.005324 42 H 4.940578 2.866758 3.709313 6.205280 5.546317 43 H 4.943032 5.331659 7.141329 5.843194 3.496206 44 H 6.457935 4.455187 4.811632 7.233167 7.034611 45 H 6.338191 6.753951 8.535223 6.950270 4.843798 46 H 4.576507 5.518783 6.321871 4.472749 3.728925 47 H 8.292500 8.711056 10.397977 8.663967 6.866719 48 H 7.056636 7.811188 8.691440 6.854522 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652943 6.785303 0.000000 19 C 1.384971 2.785529 8.011555 0.000000 20 C 2.757381 1.391025 8.125043 2.427062 0.000000 21 C 3.398248 4.132819 6.915235 4.112020 4.747399 22 C 6.644240 7.238614 1.376670 8.005040 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779131 1.463986 9.284299 9.147342 25 C 4.561354 4.133158 7.410139 5.151624 4.764447 26 C 9.121611 9.109679 2.503674 10.488018 10.479499 27 C 8.189522 7.618625 2.481668 9.477544 8.978175 28 C 10.332905 10.122520 3.772717 11.688857 11.501406 29 C 9.516755 8.798196 3.758762 10.787559 10.145736 30 C 10.519778 9.991711 4.270894 11.834503 11.358797 31 C 11.868972 11.216737 5.694624 13.168425 12.572310 32 H 2.771006 3.854333 4.307780 4.000756 4.827647 33 H 4.134161 4.467380 3.689339 5.458064 5.719730 34 H 2.953701 4.202042 4.712418 4.239624 5.204925 35 H 4.546920 3.780462 4.080559 5.564571 4.938331 36 H 3.360269 2.960921 5.333394 4.143559 3.810361 37 H 4.562564 4.593470 4.286898 5.526246 5.547662 38 H 3.975307 2.859803 4.931769 5.023495 4.171706 39 H 3.352227 1.084795 6.559276 3.870277 2.149071 40 H 2.153697 3.868231 8.676517 1.082756 3.412560 41 H 3.840957 2.165474 8.884219 3.401755 1.083674 42 H 3.304545 4.625575 7.149601 3.949613 5.126901 43 H 7.556699 8.270395 2.221127 8.909114 9.537270 44 H 5.442337 4.662470 8.145650 5.907556 5.177380 45 H 9.206432 9.464180 2.733837 10.581695 10.814142 46 H 7.460302 6.697838 2.672941 8.696703 8.036802 47 H 11.246464 11.135031 4.648315 12.614025 12.515309 48 H 9.887337 8.919507 4.628504 11.099324 10.227212 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715851 8.826914 0.000000 24 C 8.015674 2.532543 9.799259 0.000000 25 C 2.087027 7.661843 5.218808 8.234158 0.000000 26 C 8.981406 3.011713 11.080043 1.404341 9.261858 27 C 8.359414 3.777737 9.799746 1.403848 8.266748 28 C 10.103773 4.394476 12.196944 2.426249 10.189304 29 C 9.553227 4.954470 11.041514 2.426297 9.290084 30 C 10.372542 5.211439 12.188593 2.807018 10.209944 31 C 11.645183 6.610796 13.462796 4.230760 11.347713 32 H 4.770002 4.221317 4.859737 5.680579 5.927199 33 H 3.262626 3.774061 6.107616 4.757473 3.892978 34 H 2.650980 4.422580 5.192514 6.020990 4.134866 35 H 6.310532 4.895821 5.697988 4.861720 6.502512 36 H 5.952621 5.809977 4.304387 6.361607 6.444821 37 H 6.866545 4.715935 5.935545 5.297397 7.529011 38 H 3.742339 5.586288 5.068581 5.674463 3.229594 39 H 4.618487 7.203056 3.374069 7.385820 4.196534 40 H 4.577169 8.523342 2.162685 10.010631 5.859955 41 H 5.573530 9.382947 2.144536 9.808628 5.262130 42 H 1.081447 6.861781 4.813636 8.359137 3.148170 43 H 7.536195 1.080725 9.794388 2.938618 8.438117 44 H 3.131458 8.505935 5.763081 8.844125 1.080972 45 H 8.996201 2.704568 11.294484 2.164001 9.484786 46 H 7.834340 4.049564 8.919989 2.147520 7.655884 47 H 10.903344 5.051731 13.173589 3.409847 11.039533 48 H 9.984774 5.899787 11.222013 3.410148 9.529510 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383455 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413938 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802077 6.137278 8.069458 7.515551 8.390461 33 H 5.741066 5.209326 6.884894 6.446807 7.200026 34 H 6.968989 6.610281 8.231659 7.929715 8.666333 35 H 6.237942 4.591995 7.165650 5.782390 6.978711 36 H 7.689027 6.282070 8.735391 7.520618 8.669846 37 H 6.525641 5.380231 7.588822 6.625058 7.640024 38 H 6.927724 5.477783 7.828274 6.573594 7.680973 39 H 8.745045 7.051314 9.651854 8.141086 9.390687 40 H 11.157760 10.306811 12.405429 11.642961 12.637149 41 H 11.167972 9.505740 12.116077 10.595916 11.863551 42 H 9.267097 8.844331 10.465032 10.091674 10.850357 43 H 2.895434 4.318184 4.228777 5.310942 5.282413 44 H 9.871574 8.744917 10.700545 9.666179 10.613159 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873247 2.147882 3.409555 1.084962 2.157599 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525651 3.316515 0.000000 34 H 10.042055 2.568176 1.776905 0.000000 35 H 8.212492 3.060543 4.277594 4.711521 0.000000 36 H 9.939490 2.498364 4.737838 4.517162 1.773380 37 H 8.931197 2.488304 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555720 3.492005 3.459658 39 H 10.549104 4.303484 4.500032 4.654180 3.452651 40 H 13.996527 4.535660 6.139005 4.710073 6.449233 41 H 13.014386 5.802452 6.568517 6.208113 5.489298 42 H 12.167152 4.674466 3.657795 2.545815 6.692555 43 H 6.610311 5.158102 4.583010 5.177584 5.960976 44 H 11.668116 6.869326 4.780867 5.186826 7.116733 45 H 4.580516 6.830770 5.825713 6.881531 6.736954 46 H 4.595249 5.571591 4.830406 6.194127 3.668969 47 H 2.673512 8.947457 7.715799 9.021614 8.206354 48 H 2.673173 8.046936 7.012814 8.528795 5.965378 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962743 4.801907 0.000000 39 H 3.104048 4.639253 2.387842 0.000000 40 H 4.960547 6.192840 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724705 2.500612 4.299698 42 H 6.162543 6.978823 4.552290 5.275182 4.177125 43 H 6.856770 5.698228 6.559158 8.254746 9.361431 44 H 7.136284 8.290829 3.751837 4.565413 6.644436 45 H 8.031272 6.813732 7.362326 9.211002 11.165104 46 H 5.407513 4.681476 4.687148 6.078931 9.574618 47 H 9.740695 8.542518 8.813439 10.690450 13.293835 48 H 7.737336 6.977537 6.755374 8.162064 12.009006 41 42 43 44 45 41 H 0.000000 42 H 6.042025 0.000000 43 H 10.422134 7.509671 0.000000 44 H 5.473251 4.164447 9.284222 0.000000 45 H 11.576968 9.168732 2.217594 10.168308 0.000000 46 H 8.515173 8.369217 4.798169 8.110232 4.296964 47 H 13.152776 11.223705 4.673011 11.555629 2.455545 48 H 10.572273 10.600280 6.336224 9.806947 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606468 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831194249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 498. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2574 210. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000588 -0.000004477 -0.000002076 2 9 -0.000000400 -0.000003201 -0.000002430 3 9 0.000000369 0.000002258 -0.000003313 4 8 0.000000286 0.000002016 0.000000688 5 7 -0.000000252 -0.000001626 0.000003069 6 7 -0.000000053 -0.000000272 -0.000001199 7 7 -0.000000123 0.000000294 0.000004470 8 7 -0.000000370 -0.000001641 0.000005062 9 7 0.000000291 0.000003324 0.000003550 10 6 -0.000000042 0.000000096 -0.000000474 11 6 -0.000000035 -0.000000492 -0.000002631 12 6 -0.000000304 -0.000001997 0.000001256 13 6 0.000000090 0.000000684 -0.000001372 14 6 0.000000338 0.000001621 -0.000004194 15 6 -0.000000081 -0.000001507 -0.000001989 16 6 0.000000048 -0.000000921 -0.000002294 17 6 0.000000459 0.000002884 -0.000000894 18 6 -0.000000405 -0.000001766 -0.000000640 19 6 -0.000000068 -0.000000524 -0.000002889 20 6 0.000000675 0.000003494 -0.000001654 21 6 -0.000000552 -0.000002703 0.000003433 22 6 -0.000000606 -0.000004039 -0.000001003 23 6 0.000000338 0.000001773 -0.000002728 24 6 -0.000000206 -0.000000656 0.000000097 25 6 -0.000000100 0.000000099 0.000005710 26 6 -0.000000160 -0.000001980 0.000000879 27 6 0.000000365 0.000001801 0.000000393 28 6 -0.000000052 -0.000000924 0.000001364 29 6 0.000000501 0.000002796 0.000001574 30 6 0.000000103 0.000001423 0.000001875 31 6 0.000000234 0.000002467 0.000002861 32 1 -0.000000181 -0.000001846 -0.000003572 33 1 -0.000000353 -0.000002105 0.000002101 34 1 -0.000000551 -0.000003615 0.000000422 35 1 0.000000520 0.000002956 -0.000003223 36 1 0.000000485 0.000002328 -0.000004690 37 1 0.000000323 0.000001151 -0.000005741 38 1 0.000000263 0.000002110 0.000002228 39 1 0.000000596 0.000004203 -0.000000188 40 1 -0.000000206 -0.000001851 -0.000003650 41 1 0.000000808 0.000005210 -0.000001450 42 1 -0.000000714 -0.000004294 0.000002513 43 1 -0.000000787 -0.000005457 -0.000000824 44 1 0.000000032 0.000001381 0.000007025 45 1 -0.000000595 -0.000003864 0.000000597 46 1 0.000000417 0.000002787 0.000000194 47 1 -0.000000384 -0.000002039 0.000002017 48 1 0.000000630 0.000004636 0.000001743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007025 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000040 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 119 DE= 4.18D-11 DEPred=-1.28D-12 R=-3.27D+01 Trust test=-3.27D+01 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= -1 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00109 0.00219 0.00290 0.00487 0.00548 Eigenvalues --- 0.00564 0.00999 0.01328 0.01471 0.01480 Eigenvalues --- 0.01527 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02111 0.02119 0.02130 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02288 0.02358 Eigenvalues --- 0.02381 0.02472 0.02908 0.03918 0.04126 Eigenvalues --- 0.04728 0.04937 0.05100 0.05486 0.05635 Eigenvalues --- 0.05677 0.05916 0.06316 0.06483 0.07064 Eigenvalues --- 0.07869 0.08240 0.08283 0.09310 0.12354 Eigenvalues --- 0.14631 0.15726 0.15762 0.15991 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16013 0.16028 Eigenvalues --- 0.16068 0.16078 0.16157 0.16416 0.17388 Eigenvalues --- 0.17663 0.19457 0.19695 0.21240 0.21983 Eigenvalues --- 0.22594 0.23034 0.23409 0.23483 0.23854 Eigenvalues --- 0.24204 0.24329 0.24717 0.24952 0.25001 Eigenvalues --- 0.25154 0.25301 0.25814 0.26024 0.27159 Eigenvalues --- 0.27718 0.29030 0.29598 0.30512 0.31193 Eigenvalues --- 0.32323 0.33219 0.33860 0.34345 0.34413 Eigenvalues --- 0.34507 0.34545 0.34694 0.34835 0.35372 Eigenvalues --- 0.35388 0.35489 0.35517 0.35578 0.35657 Eigenvalues --- 0.35699 0.35832 0.36039 0.36154 0.36795 Eigenvalues --- 0.37094 0.41767 0.42010 0.42519 0.43306 Eigenvalues --- 0.43457 0.44208 0.45256 0.45392 0.45947 Eigenvalues --- 0.46780 0.47032 0.47301 0.47425 0.47779 Eigenvalues --- 0.47926 0.48328 0.49748 0.50556 0.51267 Eigenvalues --- 0.52228 0.53669 0.54562 0.55627 0.59255 Eigenvalues --- 0.62904 0.63169 1.22844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-9.69891859D-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= 1.09329568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000938 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 -0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 -0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 -0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 -0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A22 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87597 0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A25 1.95712 0.00000 0.00000 0.00000 0.00000 1.95712 A26 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11251 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 -0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 0.00000 0.00000 0.00000 0.00000 1.98678 A37 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 -0.00000 0.00000 -0.00000 -0.00000 2.04509 A41 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A42 2.13349 0.00000 0.00000 0.00000 0.00000 2.13349 A43 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 2.00094 0.00000 0.00000 0.00000 0.00000 2.00094 A46 2.08128 -0.00000 0.00000 -0.00000 -0.00000 2.08128 A47 2.20096 0.00000 0.00000 0.00000 0.00000 2.20096 A48 2.04563 -0.00000 0.00000 -0.00000 -0.00000 2.04563 A49 2.11310 0.00000 0.00000 0.00000 0.00000 2.11310 A50 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 -0.00000 0.00000 0.00000 0.00000 2.12242 A53 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A54 1.93175 -0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 0.00000 0.00000 -0.00000 -0.00000 2.13616 A56 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 -0.00000 0.00000 0.00000 0.00000 1.92816 A58 2.10452 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.08973 A78 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A79 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A80 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A81 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A82 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A83 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A84 3.14171 0.00000 0.00000 0.00000 0.00000 3.14172 A85 3.14211 0.00000 0.00000 0.00000 0.00000 3.14211 D1 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D2 -3.12824 0.00000 0.00000 0.00000 0.00000 -3.12823 D3 -0.00655 -0.00000 0.00000 0.00000 0.00000 -0.00655 D4 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 D5 -2.87460 0.00000 0.00000 0.00000 0.00000 -2.87460 D6 -0.79951 -0.00000 0.00000 0.00000 0.00000 -0.79951 D7 1.32431 -0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.00385 0.00000 0.00000 -0.00000 -0.00000 3.00384 D9 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D10 -1.03696 -0.00000 0.00000 -0.00000 -0.00000 -1.03696 D11 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0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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=-1.142313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590224 2 9 0 -3.559238 -1.032241 1.725579 3 9 0 -6.951383 -0.992166 -1.509292 4 8 0 -0.808942 0.390011 -1.203140 5 7 0 -2.248181 1.997366 0.860096 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025976 2.787794 -0.225276 8 7 0 -3.928464 3.412568 0.843226 9 7 0 8.788623 0.601330 -1.730262 10 6 0 -1.522583 -0.148613 -0.111013 11 6 0 -0.843423 -1.504852 0.246834 12 6 0 -1.420195 0.829669 1.081705 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758664 -2.413165 -0.975009 15 6 0 0.514968 -1.314129 0.856839 16 6 0 -3.938974 -0.816877 0.439990 17 6 0 -3.441781 -0.172457 -1.786961 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272552 -1.026810 0.130728 20 6 0 -4.769494 -0.370992 -2.151259 21 6 0 -3.388890 2.375583 1.466479 22 6 0 2.413390 -1.098332 2.367220 23 6 0 -5.663612 -0.796055 -1.180326 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179606 26 6 0 5.137467 -0.439734 1.264465 27 6 0 4.124790 -0.398469 -0.927109 28 6 0 6.368048 -0.137391 0.709299 29 6 0 5.351212 -0.096015 -1.494300 30 6 0 6.486147 0.037158 -0.679485 31 6 0 7.750336 0.347187 -1.256329 32 1 0 -1.484368 -1.973051 1.002715 33 1 0 -0.378956 1.148511 1.184845 34 1 0 -1.743003 0.371845 2.017647 35 1 0 -0.114835 -1.967038 -1.734304 36 1 0 -1.749478 -2.572389 -1.408163 37 1 0 -0.344341 -3.385411 -0.699414 38 1 0 -1.062430 1.327941 -1.271244 39 1 0 -2.720115 0.155202 -2.527647 40 1 0 -5.976212 -1.355164 0.885318 41 1 0 -5.111549 -0.201552 -3.165477 42 1 0 -3.769938 1.876580 2.347006 43 1 0 3.086805 -1.061546 3.211687 44 1 0 -3.185820 4.400342 -0.913677 45 1 0 5.065971 -0.571310 2.339736 46 1 0 3.243804 -0.501681 -1.551120 47 1 0 7.244011 -0.034483 1.340906 48 1 0 5.441027 0.039098 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422817 0.000000 3 F 8.743199 4.687498 0.000000 4 O 4.502878 4.261963 6.303470 0.000000 5 N 4.898923 3.412690 6.055692 2.985288 0.000000 6 N 2.573682 5.379543 8.719002 3.124941 4.937534 7 N 5.808849 4.555151 6.340066 2.861250 1.360949 8 N 6.984105 4.546559 5.837299 4.801550 2.196913 9 N 9.350947 12.925984 15.822006 9.614352 11.422343 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503229 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988682 4.128358 6.376086 2.812893 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624875 18 C 2.543710 6.285950 9.968466 4.345191 5.724410 19 C 6.526277 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357672 4.142950 4.586327 21 C 5.760772 3.421903 5.734832 4.210166 1.346093 22 C 1.710956 6.007359 10.135956 5.034487 5.795259 23 C 7.475527 3.595616 1.343515 4.997510 4.861244 24 C 3.976589 7.673169 11.129758 5.174540 6.764822 25 C 6.932884 5.048412 6.174838 4.066599 2.089484 26 C 4.689985 8.729054 12.415281 6.491327 7.787861 27 C 4.984894 8.153693 11.107341 5.003958 7.039097 28 C 6.064859 10.019211 13.529968 7.446123 8.878025 29 C 6.297766 9.520518 12.335200 6.186153 8.226555 30 C 6.765228 10.384493 13.502418 7.322365 9.083018 31 C 8.184376 11.777141 14.764769 8.559550 10.352424 32 H 2.793325 2.390135 6.095947 3.302433 4.045735 33 H 3.175950 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440151 4.970769 6.909370 2.513881 5.196015 36 H 4.847509 3.932890 5.437568 3.114877 5.126048 37 H 3.965922 4.664071 7.073650 3.837109 5.918696 38 H 5.100155 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884983 40 H 6.946319 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630735 2.981914 5.763881 4.856020 2.131017 43 H 2.444739 6.810233 11.093137 6.064203 6.583996 44 H 7.886946 6.051287 6.604042 4.670769 3.130451 45 H 4.407689 8.659323 12.625725 6.927532 7.892037 46 H 4.925533 7.569652 10.207065 4.164247 6.497777 47 H 6.759201 10.856044 14.510341 8.455910 9.719121 48 H 7.127218 10.028924 12.480153 6.406679 8.643157 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135581 13.275925 0.000000 10 C 3.257052 2.981434 4.402368 10.464480 0.000000 11 C 2.489190 4.477513 5.835595 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591471 1.545994 13 C 4.679384 3.327900 4.134499 11.881993 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248637 12.988958 2.566929 17 C 5.484113 3.634068 4.472934 12.254989 2.548076 18 C 1.377707 6.113934 7.898170 6.863909 4.426149 19 C 6.871680 5.021773 4.692793 14.276931 3.859007 20 C 6.819273 4.605891 4.897917 13.599456 3.841158 21 C 6.169119 2.211219 1.324735 12.714518 3.513282 22 C 2.318429 6.444454 7.930314 7.766712 4.747156 23 C 7.395595 5.195046 4.981768 14.530046 4.325591 24 C 2.451993 6.931051 8.879272 5.400050 5.563462 25 C 6.589832 1.328039 1.355423 12.326841 4.068480 26 C 3.742156 7.996948 9.859451 4.835612 6.806832 27 C 2.835486 6.962525 9.083665 4.836941 5.711502 28 C 4.878231 8.938107 10.892120 3.515160 7.933164 29 C 4.220057 8.021825 10.192475 3.515361 7.011797 30 C 5.078022 8.957038 11.053332 2.593033 8.031028 31 C 6.468525 10.128964 12.255572 1.169291 9.356526 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100756 2.718155 4.223940 9.635443 2.160940 34 H 4.053851 3.308714 3.924474 11.180994 2.202421 35 H 2.748632 5.342102 7.080083 9.266504 2.814870 36 H 4.022579 5.496111 6.755475 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844707 2.038049 4.126839 9.888473 1.933413 39 H 5.241815 3.565570 4.840798 11.544952 2.714131 40 H 7.613263 5.831114 5.189057 15.121822 4.720515 41 H 7.551184 5.205933 5.525509 13.997116 4.713092 42 H 6.470545 3.238572 2.155399 13.265287 3.897932 43 H 3.361379 7.264342 8.651087 7.726497 5.755019 44 H 7.319444 2.102247 2.148005 12.589145 4.909543 45 H 4.100725 8.255820 9.950411 5.638981 7.042292 46 H 2.457602 6.352093 8.514438 5.656302 4.991694 47 H 5.844516 9.815846 11.702736 3.496020 8.886746 48 H 4.851997 8.294301 10.526050 3.496104 7.386425 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500958 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452156 4.849723 5.839964 20 C 4.738199 4.807438 2.440928 4.651967 6.153349 21 C 4.798407 2.532521 3.406628 5.984234 5.406085 22 C 3.907445 4.479521 6.147688 4.791785 2.435534 23 C 5.076752 5.076058 2.796134 5.168725 6.526354 24 C 4.931253 5.629301 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681894 8.310133 6.608633 4.722099 27 C 5.223539 6.024160 7.124954 5.282936 4.129372 28 C 7.354531 7.856883 9.433622 7.668510 5.972019 29 C 6.587099 7.303741 8.403612 6.555107 5.513702 30 C 7.547082 8.138802 9.484077 7.653672 6.311991 31 C 8.918645 9.476171 10.789512 8.949958 7.718548 32 H 1.096073 2.804567 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182664 2.640319 34 H 2.732583 1.090777 2.895446 4.204901 3.047691 35 H 2.160871 4.177971 3.507359 1.090905 2.745352 36 H 2.167854 4.228696 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741317 39 H 3.738382 3.895141 2.130899 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639414 6.491373 41 H 5.617772 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866759 3.709311 6.205277 5.546319 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233168 7.034610 45 H 6.338192 6.753942 8.535218 6.950275 4.843799 46 H 4.576507 5.518799 6.321876 4.472742 3.728925 47 H 8.292500 8.711051 10.397972 8.663970 6.866719 48 H 7.056636 7.811202 8.691442 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125040 2.427062 0.000000 21 C 3.398246 4.132817 6.915237 4.112018 4.747396 22 C 6.644242 7.238612 1.376670 8.005043 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937635 7.779127 1.463986 9.284299 9.147338 25 C 4.561354 4.133157 7.410138 5.151623 4.764446 26 C 9.121610 9.109673 2.503675 10.488017 10.479494 27 C 8.189524 7.618624 2.481668 9.477545 8.978173 28 C 10.332904 10.122514 3.772718 11.688856 11.501400 29 C 9.516757 8.798194 3.758763 10.787560 10.145733 30 C 10.519778 9.991706 4.270894 11.834503 11.358792 31 C 11.868972 11.216732 5.694624 13.168424 12.572304 32 H 2.771008 3.854335 4.307780 4.000759 4.827650 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202042 4.712421 4.239625 5.204924 35 H 4.546917 3.780458 4.080559 5.564567 4.938327 36 H 3.360265 2.960921 5.333394 4.143555 3.810360 37 H 4.562563 4.593470 4.286898 5.526245 5.547662 38 H 3.975308 2.859803 4.931765 5.023495 4.171706 39 H 3.352227 1.084794 6.559271 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884215 3.401755 1.083674 42 H 3.304542 4.625572 7.149604 3.949609 5.126898 43 H 7.556701 8.270393 2.221127 8.909117 9.537269 44 H 5.442337 4.662470 8.145648 5.907555 5.177379 45 H 9.206431 9.464172 2.733838 10.581694 10.814136 46 H 7.460306 6.697840 2.672942 8.696705 8.036803 47 H 11.246463 11.135023 4.648315 12.614023 12.515301 48 H 9.887339 8.919507 4.628505 11.099325 10.227210 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715849 8.826915 0.000000 24 C 8.015677 2.532543 9.799257 0.000000 25 C 2.087027 7.661839 5.218807 8.234157 0.000000 26 C 8.981402 3.011713 11.080040 1.404342 9.261848 27 C 8.359427 3.777738 9.799746 1.403848 8.266759 28 C 10.103771 4.394477 12.196941 2.426249 10.189297 29 C 9.553240 4.954471 11.041512 2.426297 9.290095 30 C 10.372548 5.211439 12.188590 2.807018 10.209946 31 C 11.645189 6.610796 13.462793 4.230760 11.347716 32 H 4.770000 4.221318 4.859740 5.680580 5.927198 33 H 3.262626 3.774057 6.107615 4.757476 3.892978 34 H 2.650980 4.422581 5.192514 6.020995 4.134866 35 H 6.310531 4.895822 5.697984 4.861720 6.502512 36 H 5.952619 5.809977 4.304384 6.361606 6.444821 37 H 6.866543 4.715936 5.935544 5.297396 7.529011 38 H 3.742339 5.586282 5.068581 5.674459 3.229594 39 H 4.618485 7.203052 3.374069 7.385815 4.196533 40 H 4.577167 8.523346 2.162685 10.010633 5.859954 41 H 5.573527 9.382946 2.144536 9.808624 5.262128 42 H 1.081447 6.861783 4.813632 8.359142 3.148170 43 H 7.536195 1.080725 9.794390 2.938618 8.438113 44 H 3.131458 8.505930 5.763081 8.844124 1.080972 45 H 8.996190 2.704569 11.294481 2.164001 9.484767 46 H 7.834359 4.049565 8.919989 2.147520 7.655905 47 H 10.903338 5.051732 13.173585 3.409847 11.039519 48 H 9.984792 5.899787 11.222012 3.410148 9.529530 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741061 5.209339 6.884892 6.446819 7.200032 34 H 6.968989 6.610292 8.231660 7.929725 8.666339 35 H 6.237944 4.591992 7.165652 5.782387 6.978711 36 H 7.689029 6.282067 8.735392 7.520615 8.669845 37 H 6.525646 5.380223 7.588825 6.625051 7.640022 38 H 6.927713 5.477788 7.828265 6.573599 7.680970 39 H 8.745036 7.051312 9.651846 8.141083 9.390681 40 H 11.157761 10.306813 12.405430 11.642962 12.637150 41 H 11.167965 9.505737 12.116070 10.595911 11.863545 42 H 9.267097 8.844343 10.465033 10.091687 10.850364 43 H 2.895434 4.318185 4.228778 5.310942 5.282414 44 H 9.871562 8.744928 10.700535 9.666191 10.613159 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525657 3.316513 0.000000 34 H 10.042062 2.568174 1.776905 0.000000 35 H 8.212491 3.060543 4.277596 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517160 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867183 4.030567 2.555720 3.492005 3.459659 39 H 10.549097 4.303486 4.500032 4.654179 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449229 41 H 13.014378 5.802454 6.568517 6.208113 5.489294 42 H 12.167160 4.674464 3.657795 2.545815 6.692553 43 H 6.610311 5.158103 4.583006 5.177585 5.960977 44 H 11.668118 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830772 5.825700 6.881526 6.736958 46 H 4.595249 5.571590 4.830427 6.194141 3.668962 47 H 2.673512 8.947458 7.715792 9.021613 8.206357 48 H 2.673172 8.046935 7.012832 8.528808 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104051 4.639254 2.387841 0.000000 40 H 4.960542 6.192838 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724705 2.500611 4.299698 42 H 6.162539 6.978820 4.552289 5.275179 4.177122 43 H 6.856770 5.698230 6.559152 8.254742 9.361436 44 H 7.136285 8.290829 3.751838 4.565412 6.644435 45 H 8.031277 6.813742 7.362311 9.210992 11.165105 46 H 5.407507 4.681462 4.687163 6.078933 9.574621 47 H 9.740698 8.542524 8.813426 10.690439 13.293835 48 H 7.737330 6.977526 6.755384 8.162063 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422132 7.509673 0.000000 44 H 5.473250 4.164447 9.284216 0.000000 45 H 11.576960 9.168725 2.217595 10.168287 0.000000 46 H 8.515172 8.369235 4.798170 8.110254 4.296964 47 H 13.152767 11.223702 4.673012 11.555613 2.455545 48 H 10.572269 10.600297 6.336224 9.806968 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4832037868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 434. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1628 1464. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1628 1464. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 2 cycles NFock= 2 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 -0.000000538 -0.000004499 -0.000002107 2 9 -0.000000408 -0.000003205 -0.000002405 3 9 0.000000309 0.000002240 -0.000003315 4 8 0.000000251 0.000002036 0.000000697 5 7 -0.000000261 -0.000001665 0.000003048 6 7 0.000000007 -0.000000344 -0.000001256 7 7 -0.000000116 0.000000327 0.000004511 8 7 -0.000000340 -0.000001660 0.000005022 9 7 0.000000188 0.000003295 0.000003612 10 6 -0.000000091 0.000000049 -0.000000455 11 6 -0.000000105 -0.000000501 -0.000002696 12 6 -0.000000342 -0.000001999 0.000001285 13 6 0.000000042 0.000000700 -0.000001431 14 6 0.000000324 0.000001624 -0.000004178 15 6 -0.000000108 -0.000001448 -0.000001911 16 6 0.000000161 -0.000000891 -0.000002405 17 6 0.000000507 0.000002861 -0.000000784 18 6 -0.000000456 -0.000001726 -0.000000567 19 6 -0.000000086 -0.000000555 -0.000002794 20 6 0.000000730 0.000003513 -0.000001666 21 6 -0.000000540 -0.000002703 0.000003502 22 6 -0.000000608 -0.000004044 -0.000000968 23 6 0.000000360 0.000001798 -0.000002768 24 6 -0.000000235 -0.000000662 0.000000051 25 6 -0.000000131 0.000000118 0.000005698 26 6 -0.000000126 -0.000001968 0.000001003 27 6 0.000000360 0.000001784 0.000000323 28 6 -0.000000008 -0.000000904 0.000001365 29 6 0.000000475 0.000002775 0.000001576 30 6 -0.000000046 0.000001393 0.000001929 31 6 0.000000570 0.000002553 0.000002676 32 1 -0.000000168 -0.000001845 -0.000003593 33 1 -0.000000356 -0.000002081 0.000002098 34 1 -0.000000539 -0.000003597 0.000000395 35 1 0.000000525 0.000002960 -0.000003223 36 1 0.000000495 0.000002323 -0.000004690 37 1 0.000000331 0.000001149 -0.000005741 38 1 0.000000281 0.000002094 0.000002233 39 1 0.000000571 0.000004191 -0.000000198 40 1 -0.000000216 -0.000001852 -0.000003655 41 1 0.000000784 0.000005206 -0.000001461 42 1 -0.000000696 -0.000004275 0.000002501 43 1 -0.000000766 -0.000005459 -0.000000840 44 1 0.000000029 0.000001389 0.000007005 45 1 -0.000000630 -0.000003887 0.000000597 46 1 0.000000375 0.000002792 0.000000218 47 1 -0.000000384 -0.000002050 0.000002040 48 1 0.000000626 0.000004650 0.000001721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007005 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000046 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -7.73D-12 DEPred=-1.14D-12 R= 6.77D+00 Trust test= 6.77D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00109 0.00219 0.00290 0.00487 0.00548 Eigenvalues --- 0.00564 0.00999 0.01328 0.01471 0.01480 Eigenvalues --- 0.01527 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02111 0.02119 0.02130 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02288 0.02358 Eigenvalues --- 0.02381 0.02472 0.02908 0.03918 0.04126 Eigenvalues --- 0.04728 0.04937 0.05100 0.05486 0.05635 Eigenvalues --- 0.05677 0.05916 0.06316 0.06483 0.07064 Eigenvalues --- 0.07869 0.08240 0.08283 0.09310 0.12354 Eigenvalues --- 0.14631 0.15726 0.15762 0.15991 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16013 0.16028 Eigenvalues --- 0.16068 0.16078 0.16157 0.16416 0.17388 Eigenvalues --- 0.17663 0.19457 0.19695 0.21240 0.21983 Eigenvalues --- 0.22594 0.23034 0.23409 0.23483 0.23854 Eigenvalues --- 0.24204 0.24329 0.24717 0.24952 0.25001 Eigenvalues --- 0.25154 0.25301 0.25814 0.26024 0.27159 Eigenvalues --- 0.27718 0.29030 0.29598 0.30512 0.31193 Eigenvalues --- 0.32323 0.33219 0.33860 0.34345 0.34413 Eigenvalues --- 0.34507 0.34545 0.34694 0.34835 0.35372 Eigenvalues --- 0.35388 0.35489 0.35517 0.35578 0.35657 Eigenvalues --- 0.35699 0.35832 0.36039 0.36154 0.36795 Eigenvalues --- 0.37094 0.41767 0.42010 0.42519 0.43306 Eigenvalues --- 0.43457 0.44208 0.45256 0.45392 0.45947 Eigenvalues --- 0.46780 0.47032 0.47301 0.47425 0.47779 Eigenvalues --- 0.47926 0.48328 0.49748 0.50556 0.51267 Eigenvalues --- 0.52228 0.53669 0.54562 0.55627 0.59255 Eigenvalues --- 0.62904 0.63169 1.22844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.26408176D-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= 1.09329568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000197 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63916 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 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 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.082910D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590225 2 9 0 -3.559239 -1.032241 1.725579 3 9 0 -6.951383 -0.992168 -1.509293 4 8 0 -0.808942 0.390012 -1.203139 5 7 0 -2.248182 1.997367 0.860096 6 7 0 1.598801 -1.026099 0.197811 7 7 0 -2.025976 2.787794 -0.225276 8 7 0 -3.928463 3.412569 0.843225 9 7 0 8.788623 0.601330 -1.730263 10 6 0 -1.522583 -0.148613 -0.111013 11 6 0 -0.843423 -1.504851 0.246835 12 6 0 -1.420195 0.829670 1.081706 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975008 15 6 0 0.514968 -1.314129 0.856840 16 6 0 -3.938974 -0.816878 0.439989 17 6 0 -3.441781 -0.172457 -1.786961 18 6 0 2.686995 -0.897977 1.032973 19 6 0 -5.272552 -1.026811 0.130727 20 6 0 -4.769494 -0.370993 -2.151260 21 6 0 -3.388890 2.375585 1.466479 22 6 0 2.413390 -1.098333 2.367221 23 6 0 -5.663612 -0.796057 -1.180327 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179607 26 6 0 5.137468 -0.439737 1.264465 27 6 0 4.124789 -0.398466 -0.927108 28 6 0 6.368049 -0.137394 0.709298 29 6 0 5.351210 -0.096012 -1.494300 30 6 0 6.486146 0.037158 -0.679485 31 6 0 7.750335 0.347187 -1.256330 32 1 0 -1.484368 -1.973051 1.002716 33 1 0 -0.378957 1.148511 1.184845 34 1 0 -1.743004 0.371846 2.017647 35 1 0 -0.114835 -1.967037 -1.734302 36 1 0 -1.749477 -2.572390 -1.408162 37 1 0 -0.344340 -3.385410 -0.699413 38 1 0 -1.062429 1.327941 -1.271243 39 1 0 -2.720114 0.155201 -2.527647 40 1 0 -5.976213 -1.355165 0.885317 41 1 0 -5.111548 -0.201554 -3.165478 42 1 0 -3.769938 1.876583 2.347007 43 1 0 3.086806 -1.061547 3.211688 44 1 0 -3.185820 4.400342 -0.913679 45 1 0 5.065973 -0.571316 2.339735 46 1 0 3.243802 -0.501676 -1.551119 47 1 0 7.244013 -0.034489 1.340904 48 1 0 5.441025 0.039104 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422818 0.000000 3 F 8.743200 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055694 2.985288 0.000000 6 N 2.573683 5.379543 8.719002 3.124941 4.937534 7 N 5.808850 4.555151 6.340067 2.861250 1.360949 8 N 6.984107 4.546561 5.837302 4.801550 2.196913 9 N 9.350947 12.925985 15.822005 9.614351 11.422343 10 C 3.771019 2.881290 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908056 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139641 2.421379 2.835913 14 C 3.988681 4.128358 6.376086 2.812893 5.003904 15 C 1.756516 4.175324 7.838918 2.983344 4.312889 16 C 5.204935 1.357689 3.592358 3.735446 3.309870 17 C 6.201119 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285950 9.968466 4.345191 5.724410 19 C 6.526278 2.340731 2.347198 4.869333 4.338715 20 C 7.363042 4.114832 2.357673 4.142950 4.586328 21 C 5.760774 3.421904 5.734835 4.210166 1.346093 22 C 1.710956 6.007360 10.135956 5.034488 5.795260 23 C 7.475528 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673169 11.129758 5.174540 6.764823 25 C 6.932886 5.048413 6.174840 4.066599 2.089484 26 C 4.689986 8.729055 12.415282 6.491328 7.787864 27 C 4.984894 8.153693 11.107340 5.003957 7.039096 28 C 6.064860 10.019212 13.529968 7.446124 8.878027 29 C 6.297766 9.520517 12.335198 6.186151 8.226553 30 C 6.765228 10.384494 13.502418 7.322365 9.083018 31 C 8.184376 11.777142 14.764768 8.559549 10.352425 32 H 2.793325 2.390135 6.095947 3.302433 4.045735 33 H 3.175951 3.893876 7.418738 2.542180 2.078466 34 H 3.153498 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970769 6.909370 2.513881 5.196015 36 H 4.847509 3.932890 5.437568 3.114878 5.126049 37 H 3.965921 4.664071 7.073650 3.837109 5.918696 38 H 5.100156 4.559107 6.333984 0.973964 2.529179 39 H 6.395384 4.494895 4.500793 2.337101 3.884984 40 H 6.946320 2.579163 2.610916 5.840204 5.013813 41 H 8.316085 5.198282 2.598656 4.765831 5.407344 42 H 5.630737 2.981917 5.763885 4.856020 2.131018 43 H 2.444739 6.810234 11.093138 6.064204 6.583999 44 H 7.886948 6.051287 6.604043 4.670769 3.130451 45 H 4.407690 8.659326 12.625727 6.927534 7.892042 46 H 4.925533 7.569651 10.207062 4.164244 6.497773 47 H 6.759201 10.856046 14.510342 8.455911 9.719124 48 H 7.127218 10.028923 12.480151 6.406677 8.643154 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135581 13.275925 0.000000 10 C 3.257053 2.981434 4.402368 10.464480 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558428 12 C 3.652326 2.430931 3.608276 10.591472 1.545994 13 C 4.679384 3.327900 4.134500 11.881993 1.529523 14 C 2.976087 5.405381 6.876974 10.040331 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134706 4.248639 12.988957 2.566929 17 C 5.484112 3.634068 4.472936 12.254988 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426150 19 C 6.871680 5.021773 4.692795 14.276931 3.859007 20 C 6.819272 4.605891 4.897919 13.599455 3.841157 21 C 6.169119 2.211219 1.324735 12.714518 3.513283 22 C 2.318429 6.444455 7.930316 7.766712 4.747157 23 C 7.395595 5.195046 4.981770 14.530045 4.325591 24 C 2.451993 6.931052 8.879273 5.400051 5.563462 25 C 6.589833 1.328039 1.355423 12.326840 4.068480 26 C 3.742157 7.996951 9.859454 4.835612 6.806833 27 C 2.835486 6.962523 9.083663 4.836941 5.711502 28 C 4.878231 8.938110 10.892123 3.515160 7.933165 29 C 4.220057 8.021823 10.192473 3.515361 7.011796 30 C 5.078022 8.957038 11.053332 2.593033 8.031029 31 C 6.468525 10.128964 12.255572 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137856 33 H 3.100756 2.718155 4.223939 9.635444 2.160940 34 H 4.053851 3.308714 3.924474 11.180995 2.202421 35 H 2.748632 5.342101 7.080083 9.266503 2.814870 36 H 4.022578 5.496111 6.755476 11.010349 2.758400 37 H 3.185461 6.415696 7.838252 10.018371 3.494471 38 H 3.844707 2.038048 4.126839 9.888473 1.933413 39 H 5.241815 3.565569 4.840799 11.544950 2.714131 40 H 7.613263 5.831115 5.189060 15.121822 4.720515 41 H 7.551184 5.205933 5.525511 13.997114 4.713091 42 H 6.470546 3.238572 2.155399 13.265287 3.897933 43 H 3.361379 7.264344 8.651089 7.726497 5.755020 44 H 7.319444 2.102247 2.148005 12.589145 4.909543 45 H 4.100725 8.255825 9.950416 5.638981 7.042295 46 H 2.457601 6.352089 8.514434 5.656302 4.991692 47 H 5.844516 9.815849 11.702740 3.496020 8.886748 48 H 4.851997 8.294297 10.526046 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893767 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849723 5.839964 20 C 4.738198 4.807438 2.440927 4.651967 6.153349 21 C 4.798408 2.532521 3.406630 5.984235 5.406085 22 C 3.907445 4.479523 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168725 6.526354 24 C 4.931253 5.629302 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159635 6.681897 8.310134 6.608632 4.722100 27 C 5.223539 6.024160 7.124953 5.282935 4.129372 28 C 7.354531 7.856885 9.433623 7.668509 5.972020 29 C 6.587098 7.303741 8.403611 6.555106 5.513702 30 C 7.547082 8.138803 9.484077 7.653671 6.311992 31 C 8.918645 9.476172 10.789511 8.949957 7.718548 32 H 1.096073 2.804568 2.641999 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047691 35 H 2.160871 4.177970 3.507358 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765090 3.741317 39 H 3.738382 3.895141 2.130898 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639414 6.491373 41 H 5.617771 5.720846 3.426245 5.351354 7.005323 42 H 4.940578 2.866759 3.709313 6.205279 5.546320 43 H 4.943033 5.331659 7.141330 5.843194 3.496206 44 H 6.457934 4.455186 4.811632 7.233167 7.034610 45 H 6.338192 6.753946 8.535220 6.950274 4.843800 46 H 4.576506 5.518797 6.321874 4.472742 3.728924 47 H 8.292501 8.711054 10.397974 8.663969 6.866719 48 H 7.056636 7.811200 8.691440 6.854516 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652945 6.785300 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125040 2.427062 0.000000 21 C 3.398248 4.132819 6.915238 4.112021 4.747398 22 C 6.644243 7.238612 1.376670 8.005044 8.517014 23 C 2.366482 2.386088 8.639544 1.387458 1.386664 24 C 7.937635 7.779127 1.463986 9.284299 9.147338 25 C 4.561355 4.133158 7.410139 5.151625 4.764447 26 C 9.121611 9.109674 2.503675 10.488019 10.479494 27 C 8.189523 7.618622 2.481669 9.477544 8.978171 28 C 10.332905 10.122514 3.772719 11.688857 11.501400 29 C 9.516756 8.798192 3.758763 10.787559 10.145731 30 C 10.519778 9.991705 4.270894 11.834503 11.358791 31 C 11.868972 11.216731 5.694625 13.168424 12.572303 32 H 2.771008 3.854335 4.307780 4.000759 4.827650 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953702 4.202042 4.712422 4.239625 5.204925 35 H 4.546917 3.780458 4.080558 5.564567 4.938326 36 H 3.360265 2.960921 5.333394 4.143555 3.810360 37 H 4.562563 4.593470 4.286896 5.526245 5.547662 38 H 3.975308 2.859803 4.931765 5.023496 4.171706 39 H 3.352227 1.084794 6.559271 3.870277 2.149070 40 H 2.153697 3.868231 8.676520 1.082756 3.412560 41 H 3.840957 2.165474 8.884215 3.401755 1.083674 42 H 3.304545 4.625575 7.149605 3.949613 5.126901 43 H 7.556703 8.270394 2.221127 8.909118 9.537270 44 H 5.442337 4.662470 8.145648 5.907556 5.177380 45 H 9.206433 9.464174 2.733838 10.581696 10.814138 46 H 7.460304 6.697837 2.672942 8.696704 8.036800 47 H 11.246465 11.135024 4.648316 12.614025 12.515302 48 H 9.887337 8.919504 4.628505 11.099323 10.227207 21 22 23 24 25 21 C 0.000000 22 C 6.822456 0.000000 23 C 4.715851 8.826916 0.000000 24 C 8.015678 2.532543 9.799257 0.000000 25 C 2.087027 7.661840 5.218808 8.234158 0.000000 26 C 8.981405 3.011714 11.080041 1.404342 9.261851 27 C 8.359425 3.777738 9.799745 1.403848 8.266757 28 C 10.103774 4.394478 12.196941 2.426249 10.189299 29 C 9.553239 4.954471 11.041511 2.426297 9.290093 30 C 10.372548 5.211440 12.188590 2.807018 10.209946 31 C 11.645189 6.610797 13.462792 4.230760 11.347716 32 H 4.770002 4.221318 4.859740 5.680580 5.927199 33 H 3.262626 3.774059 6.107616 4.757477 3.892978 34 H 2.650980 4.422583 5.192515 6.020996 4.134867 35 H 6.310532 4.895821 5.697983 4.861719 6.502511 36 H 5.952620 5.809977 4.304384 6.361606 6.444822 37 H 6.866544 4.715935 5.935544 5.297395 7.529011 38 H 3.742339 5.586282 5.068581 5.674459 3.229594 39 H 4.618486 7.203052 3.374069 7.385814 4.196534 40 H 4.577170 8.523347 2.162685 10.010633 5.859956 41 H 5.573529 9.382946 2.144536 9.808623 5.262129 42 H 1.081447 6.861785 4.813636 8.359143 3.148170 43 H 7.536197 1.080725 9.794391 2.938619 8.438115 44 H 3.131458 8.505932 5.763082 8.844124 1.080972 45 H 8.996195 2.704570 11.294483 2.164001 9.484772 46 H 7.834356 4.049565 8.919987 2.147520 7.655901 47 H 10.903341 5.051733 13.173586 3.409847 11.039523 48 H 9.984789 5.899787 11.222009 3.410148 9.529525 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413567 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802079 6.137278 8.069459 7.515550 8.390461 33 H 5.741064 5.209339 6.884895 6.446819 7.200033 34 H 6.968992 6.610292 8.231663 7.929725 8.666340 35 H 6.237943 4.591991 7.165651 5.782386 6.978709 36 H 7.689029 6.282067 8.735392 7.520614 8.669844 37 H 6.525644 5.380223 7.588823 6.625050 7.640021 38 H 6.927715 5.477786 7.828266 6.573597 7.680970 39 H 8.745037 7.051310 9.651846 8.141081 9.390680 40 H 11.157763 10.306813 12.405432 11.642962 12.637150 41 H 11.167966 9.505735 12.116070 10.595909 11.863543 42 H 9.267099 8.844342 10.465036 10.091686 10.850365 43 H 2.895435 4.318185 4.228779 5.310943 5.282414 44 H 9.871565 8.744926 10.700537 9.666188 10.613159 45 H 1.085648 3.404111 2.131201 3.873900 3.391582 46 H 3.393718 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525658 3.316513 0.000000 34 H 10.042063 2.568175 1.776905 0.000000 35 H 8.212490 3.060543 4.277596 4.711522 0.000000 36 H 9.939488 2.498364 4.737839 4.517160 1.773380 37 H 8.931193 2.488305 4.909997 4.843103 1.770721 38 H 8.867182 4.030567 2.555719 3.492005 3.459659 39 H 10.549096 4.303486 4.500032 4.654179 3.452647 40 H 13.996527 4.535663 6.139006 4.710074 6.449228 41 H 13.014377 5.802454 6.568517 6.208113 5.489293 42 H 12.167160 4.674466 3.657795 2.545815 6.692554 43 H 6.610312 5.158103 4.583008 5.177587 5.960976 44 H 11.668117 6.869326 4.780866 5.186826 7.116732 45 H 4.580517 6.830772 5.825705 6.881531 6.736957 46 H 4.595249 5.571589 4.830424 6.194140 3.668962 47 H 2.673512 8.947459 7.715796 9.021616 8.206356 48 H 2.673172 8.046934 7.012830 8.528807 5.965372 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962747 4.801908 0.000000 39 H 3.104051 4.639253 2.387842 0.000000 40 H 4.960542 6.192838 5.999590 4.952950 0.000000 41 H 4.473538 6.240568 4.724706 2.500611 4.299698 42 H 6.162541 6.978822 4.552290 5.275181 4.177126 43 H 6.856770 5.698229 6.559152 8.254742 9.361438 44 H 7.136286 8.290829 3.751837 4.565412 6.644437 45 H 8.031276 6.813739 7.362313 9.210993 11.165107 46 H 5.407507 4.681463 4.687159 6.078930 9.574619 47 H 9.740696 8.542521 8.813428 10.690440 13.293837 48 H 7.737330 6.977526 6.755381 8.162060 12.009006 41 42 43 44 45 41 H 0.000000 42 H 6.042024 0.000000 43 H 10.422132 7.509675 0.000000 44 H 5.473251 4.164447 9.284218 0.000000 45 H 11.576961 9.168729 2.217596 10.168292 0.000000 46 H 8.515169 8.369232 4.798170 8.110249 4.296964 47 H 13.152767 11.223705 4.673013 11.555616 2.455545 48 H 10.572266 10.600295 6.336225 9.806963 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935856 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4830488756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3604 774. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 812 242. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000693 -0.000004490 -0.000002142 2 9 -0.000000407 -0.000003179 -0.000002520 3 9 0.000000513 0.000002281 -0.000003288 4 8 0.000000307 0.000001989 0.000000633 5 7 -0.000000363 -0.000001619 0.000003099 6 7 0.000000036 -0.000000266 -0.000001055 7 7 -0.000000038 0.000000235 0.000004487 8 7 -0.000000396 -0.000001678 0.000005124 9 7 0.000000625 0.000003410 0.000003408 10 6 0.000000117 0.000000099 -0.000000424 11 6 0.000000020 -0.000000489 -0.000002591 12 6 -0.000000311 -0.000001957 0.000001272 13 6 0.000000218 0.000000657 -0.000001110 14 6 0.000000373 0.000001614 -0.000004155 15 6 -0.000000202 -0.000001532 -0.000001949 16 6 -0.000000285 -0.000001029 -0.000002143 17 6 0.000000417 0.000002926 -0.000001124 18 6 -0.000000096 -0.000001702 -0.000000750 19 6 0.000000031 -0.000000470 -0.000003017 20 6 0.000000417 0.000003439 -0.000001657 21 6 -0.000000486 -0.000002722 0.000003417 22 6 -0.000000523 -0.000003999 -0.000001182 23 6 0.000000343 0.000001732 -0.000002548 24 6 -0.000000007 -0.000000647 0.000000349 25 6 -0.000000145 0.000000134 0.000005703 26 6 -0.000000408 -0.000002007 0.000000623 27 6 0.000000181 0.000001736 0.000000730 28 6 -0.000000290 -0.000001014 0.000001604 29 6 0.000000438 0.000002817 0.000001404 30 6 0.000000376 0.000001475 0.000001915 31 6 -0.000000159 0.000002367 0.000003012 32 1 -0.000000193 -0.000001837 -0.000003593 33 1 -0.000000371 -0.000002123 0.000002091 34 1 -0.000000556 -0.000003612 0.000000403 35 1 0.000000525 0.000002963 -0.000003235 36 1 0.000000440 0.000002319 -0.000004710 37 1 0.000000315 0.000001169 -0.000005748 38 1 0.000000238 0.000002129 0.000002233 39 1 0.000000679 0.000004240 -0.000000266 40 1 -0.000000140 -0.000001822 -0.000003711 41 1 0.000000828 0.000005218 -0.000001461 42 1 -0.000000695 -0.000004265 0.000002463 43 1 -0.000000796 -0.000005453 -0.000000846 44 1 0.000000030 0.000001408 0.000006996 45 1 -0.000000585 -0.000003845 0.000000454 46 1 0.000000420 0.000002788 0.000000158 47 1 -0.000000381 -0.000002031 0.000002004 48 1 0.000000638 0.000004644 0.000001643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006996 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000041 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 Trust test= 0.00D+00 RLast= 6.50D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00109 0.00219 0.00290 0.00487 0.00548 Eigenvalues --- 0.00564 0.00999 0.01328 0.01471 0.01480 Eigenvalues --- 0.01527 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02111 0.02119 0.02130 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02288 0.02358 Eigenvalues --- 0.02381 0.02472 0.02908 0.03918 0.04126 Eigenvalues --- 0.04728 0.04937 0.05100 0.05486 0.05635 Eigenvalues --- 0.05677 0.05916 0.06316 0.06483 0.07064 Eigenvalues --- 0.07869 0.08240 0.08283 0.09310 0.12354 Eigenvalues --- 0.14631 0.15726 0.15762 0.15991 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16013 0.16028 Eigenvalues --- 0.16068 0.16078 0.16157 0.16416 0.17388 Eigenvalues --- 0.17663 0.19457 0.19695 0.21240 0.21983 Eigenvalues --- 0.22594 0.23034 0.23409 0.23483 0.23854 Eigenvalues --- 0.24204 0.24329 0.24717 0.24952 0.25001 Eigenvalues --- 0.25154 0.25301 0.25814 0.26024 0.27159 Eigenvalues --- 0.27718 0.29030 0.29598 0.30512 0.31193 Eigenvalues --- 0.32323 0.33219 0.33860 0.34345 0.34413 Eigenvalues --- 0.34507 0.34545 0.34694 0.34835 0.35372 Eigenvalues --- 0.35388 0.35489 0.35517 0.35578 0.35657 Eigenvalues --- 0.35699 0.35832 0.36039 0.36154 0.36795 Eigenvalues --- 0.37094 0.41767 0.42010 0.42519 0.43306 Eigenvalues --- 0.43457 0.44208 0.45256 0.45392 0.45947 Eigenvalues --- 0.46780 0.47032 0.47301 0.47425 0.47779 Eigenvalues --- 0.47926 0.48328 0.49748 0.50556 0.51267 Eigenvalues --- 0.52228 0.53669 0.54562 0.55627 0.59255 Eigenvalues --- 0.62904 0.63169 1.22844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-9.32801009D-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= 1.09329568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000213 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 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-0.00000 3.14012 D102 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D103 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D106 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D113 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D114 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 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=-5.895102D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463330 2.590223 2 9 0 -3.559238 -1.032242 1.725579 3 9 0 -6.951384 -0.992167 -1.509291 4 8 0 -0.808942 0.390012 -1.203140 5 7 0 -2.248182 1.997367 0.860096 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025976 2.787795 -0.225276 8 7 0 -3.928464 3.412568 0.843226 9 7 0 8.788624 0.601329 -1.730261 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246834 12 6 0 -1.420195 0.829669 1.081705 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975009 15 6 0 0.514969 -1.314129 0.856838 16 6 0 -3.938973 -0.816878 0.439990 17 6 0 -3.441782 -0.172457 -1.786961 18 6 0 2.686995 -0.897976 1.032972 19 6 0 -5.272551 -1.026811 0.130728 20 6 0 -4.769495 -0.370992 -2.151259 21 6 0 -3.388890 2.375583 1.466480 22 6 0 2.413390 -1.098332 2.367220 23 6 0 -5.663613 -0.796056 -1.180325 24 6 0 3.994998 -0.576526 0.459339 25 6 0 -3.062772 3.616442 -0.179606 26 6 0 5.137467 -0.439734 1.264465 27 6 0 4.124790 -0.398469 -0.927109 28 6 0 6.368048 -0.137391 0.709299 29 6 0 5.351212 -0.096015 -1.494300 30 6 0 6.486147 0.037157 -0.679484 31 6 0 7.750336 0.347186 -1.256328 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378956 1.148511 1.184844 34 1 0 -1.743003 0.371845 2.017647 35 1 0 -0.114835 -1.967036 -1.734304 36 1 0 -1.749477 -2.572389 -1.408164 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062430 1.327941 -1.271244 39 1 0 -2.720116 0.155202 -2.527648 40 1 0 -5.976212 -1.355165 0.885319 41 1 0 -5.111550 -0.201553 -3.165477 42 1 0 -3.769938 1.876581 2.347006 43 1 0 3.086805 -1.061546 3.211687 44 1 0 -3.185820 4.400342 -0.913677 45 1 0 5.065971 -0.571310 2.339736 46 1 0 3.243804 -0.501682 -1.551120 47 1 0 7.244011 -0.034484 1.340907 48 1 0 5.441028 0.039098 -2.567063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502878 4.261963 6.303470 0.000000 5 N 4.898924 3.412691 6.055693 2.985288 0.000000 6 N 2.573683 5.379543 8.719003 3.124941 4.937534 7 N 5.808849 4.555151 6.340067 2.861250 1.360949 8 N 6.984105 4.546560 5.837300 4.801550 2.196913 9 N 9.350947 12.925984 15.822006 9.614353 11.422344 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503229 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988682 4.128358 6.376086 2.812893 5.003904 15 C 1.756516 4.175324 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285950 9.968466 4.345192 5.724410 19 C 6.526277 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357673 4.142950 4.586328 21 C 5.760772 3.421903 5.734833 4.210166 1.346093 22 C 1.710956 6.007359 10.135956 5.034488 5.795259 23 C 7.475527 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673169 11.129759 5.174541 6.764822 25 C 6.932885 5.048412 6.174839 4.066599 2.089484 26 C 4.689985 8.729053 12.415282 6.491328 7.787861 27 C 4.984894 8.153693 11.107342 5.003959 7.039098 28 C 6.064859 10.019211 13.529968 7.446124 8.878026 29 C 6.297766 9.520518 12.335201 6.186154 8.226556 30 C 6.765227 10.384493 13.502419 7.322366 9.083018 31 C 8.184375 11.777141 14.764769 8.559550 10.352425 32 H 2.793325 2.390134 6.095947 3.302433 4.045735 33 H 3.175950 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440151 4.970769 6.909371 2.513881 5.196015 36 H 4.847510 3.932891 5.437569 3.114877 5.126049 37 H 3.965922 4.664071 7.073650 3.837109 5.918696 38 H 5.100156 4.559107 6.333983 0.973964 2.529179 39 H 6.395384 4.494895 4.500793 2.337101 3.884984 40 H 6.946318 2.579163 2.610916 5.840204 5.013812 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630735 2.981914 5.763882 4.856020 2.131018 43 H 2.444739 6.810233 11.093137 6.064204 6.583997 44 H 7.886947 6.051287 6.604043 4.670769 3.130451 45 H 4.407689 8.659323 12.625725 6.927533 7.892038 46 H 4.925533 7.569652 10.207065 4.164248 6.497778 47 H 6.759200 10.856043 14.510341 8.455910 9.719121 48 H 7.127218 10.028924 12.480154 6.406680 8.643158 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135582 13.275926 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477514 5.835595 10.055905 1.558427 12 C 3.652326 2.430931 3.608276 10.591471 1.545994 13 C 4.679384 3.327900 4.134499 11.881993 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134707 4.248638 12.988958 2.566929 17 C 5.484113 3.634069 4.472935 12.254990 2.548076 18 C 1.377707 6.113935 7.898171 6.863908 4.426149 19 C 6.871680 5.021773 4.692793 14.276931 3.859007 20 C 6.819273 4.605892 4.897918 13.599457 3.841158 21 C 6.169119 2.211219 1.324735 12.714518 3.513282 22 C 2.318429 6.444454 7.930315 7.766711 4.747156 23 C 7.395596 5.195046 4.981769 14.530046 4.325591 24 C 2.451993 6.931052 8.879273 5.400050 5.563462 25 C 6.589833 1.328039 1.355423 12.326842 4.068480 26 C 3.742156 7.996949 9.859451 4.835612 6.806832 27 C 2.835486 6.962527 9.083666 4.836940 5.711503 28 C 4.878230 8.938108 10.892121 3.515160 7.933164 29 C 4.220057 8.021826 10.192476 3.515361 7.011798 30 C 5.078022 8.957039 11.053333 2.593033 8.031029 31 C 6.468524 10.128964 12.255573 1.169291 9.356526 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100756 2.718155 4.223939 9.635443 2.160940 34 H 4.053851 3.308714 3.924474 11.180994 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022578 5.496112 6.755475 11.010350 2.758400 37 H 3.185461 6.415696 7.838251 10.018372 3.494471 38 H 3.844708 2.038049 4.126839 9.888474 1.933413 39 H 5.241816 3.565570 4.840798 11.544953 2.714131 40 H 7.613263 5.831114 5.189058 15.121822 4.720515 41 H 7.551185 5.205934 5.525510 13.997117 4.713092 42 H 6.470545 3.238572 2.155399 13.265287 3.897932 43 H 3.361379 7.264343 8.651087 7.726496 5.755019 44 H 7.319444 2.102247 2.148005 12.589147 4.909543 45 H 4.100725 8.255821 9.950411 5.638980 7.042293 46 H 2.457602 6.352095 8.514439 5.656302 4.991694 47 H 5.844515 9.815846 11.702737 3.496020 8.886747 48 H 4.851997 8.294302 10.526051 3.496103 7.386426 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500958 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849723 5.839964 20 C 4.738199 4.807438 2.440928 4.651967 6.153350 21 C 4.798407 2.532521 3.406628 5.984235 5.406085 22 C 3.907445 4.479521 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168725 6.526354 24 C 4.931253 5.629302 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681895 8.310133 6.608633 4.722099 27 C 5.223539 6.024161 7.124955 5.282935 4.129372 28 C 7.354531 7.856883 9.433623 7.668510 5.972019 29 C 6.587099 7.303742 8.403613 6.555106 5.513702 30 C 7.547082 8.138802 9.484078 7.653671 6.311991 31 C 8.918645 9.476171 10.789512 8.949957 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047691 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741317 39 H 3.738382 3.895142 2.130899 3.585315 4.907082 40 H 5.174514 5.056616 3.427929 5.639415 6.491373 41 H 5.617772 5.720846 3.426245 5.351355 7.005323 42 H 4.940577 2.866759 3.709311 6.205278 5.546319 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233168 7.034610 45 H 6.338191 6.753942 8.535218 6.950275 4.843799 46 H 4.576507 5.518800 6.321877 4.472741 3.728925 47 H 8.292500 8.711051 10.397973 8.663970 6.866719 48 H 7.056636 7.811203 8.691443 6.854516 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398247 4.132818 6.915238 4.112019 4.747397 22 C 6.644242 7.238612 1.376670 8.005043 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561354 4.133158 7.410138 5.151624 4.764446 26 C 9.121610 9.109674 2.503675 10.488017 10.479494 27 C 8.189524 7.618625 2.481668 9.477545 8.978174 28 C 10.332904 10.122514 3.772718 11.688856 11.501401 29 C 9.516757 8.798195 3.758763 10.787560 10.145734 30 C 10.519778 9.991707 4.270894 11.834503 11.358793 31 C 11.868972 11.216733 5.694624 13.168424 12.572305 32 H 2.771008 3.854335 4.307780 4.000758 4.827650 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953701 4.202042 4.712421 4.239625 5.204924 35 H 4.546917 3.780458 4.080558 5.564567 4.938327 36 H 3.360265 2.960921 5.333394 4.143555 3.810360 37 H 4.562563 4.593470 4.286897 5.526245 5.547662 38 H 3.975308 2.859803 4.931766 5.023495 4.171706 39 H 3.352227 1.084794 6.559272 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304543 4.625573 7.149605 3.949610 5.126898 43 H 7.556701 8.270394 2.221127 8.909117 9.537270 44 H 5.442337 4.662470 8.145648 5.907556 5.177380 45 H 9.206430 9.464173 2.733837 10.581694 10.814136 46 H 7.460306 6.697841 2.672942 8.696706 8.036804 47 H 11.246463 11.135024 4.648315 12.614023 12.515302 48 H 9.887340 8.919508 4.628504 11.099325 10.227211 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715849 8.826915 0.000000 24 C 8.015678 2.532543 9.799258 0.000000 25 C 2.087027 7.661839 5.218807 8.234158 0.000000 26 C 8.981403 3.011713 11.080040 1.404342 9.261849 27 C 8.359428 3.777738 9.799746 1.403848 8.266761 28 C 10.103772 4.394477 12.196941 2.426249 10.189297 29 C 9.553241 4.954471 11.041513 2.426297 9.290097 30 C 10.372548 5.211439 12.188591 2.807018 10.209947 31 C 11.645190 6.610795 13.462793 4.230759 11.347717 32 H 4.770001 4.221318 4.859740 5.680580 5.927198 33 H 3.262626 3.774058 6.107616 4.757477 3.892978 34 H 2.650980 4.422581 5.192514 6.020995 4.134866 35 H 6.310531 4.895822 5.697984 4.861719 6.502512 36 H 5.952619 5.809977 4.304384 6.361606 6.444822 37 H 6.866544 4.715936 5.935544 5.297395 7.529011 38 H 3.742339 5.586282 5.068581 5.674460 3.229594 39 H 4.618485 7.203052 3.374069 7.385816 4.196534 40 H 4.577168 8.523345 2.162685 10.010632 5.859955 41 H 5.573527 9.382946 2.144536 9.808624 5.262129 42 H 1.081447 6.861783 4.813633 8.359142 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438113 44 H 3.131458 8.505931 5.763082 8.844125 1.080972 45 H 8.996190 2.704569 11.294481 2.164001 9.484768 46 H 7.834360 4.049564 8.919990 2.147520 7.655907 47 H 10.903338 5.051731 13.173585 3.409847 11.039520 48 H 9.984793 5.899787 11.222013 3.410148 9.529531 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451296 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741061 5.209340 6.884893 6.446820 7.200032 34 H 6.968989 6.610292 8.231660 7.929726 8.666339 35 H 6.237944 4.591992 7.165651 5.782386 6.978710 36 H 7.689029 6.282067 8.735392 7.520614 8.669845 37 H 6.525645 5.380222 7.588825 6.625050 7.640021 38 H 6.927714 5.477790 7.828266 6.573600 7.680971 39 H 8.745038 7.051313 9.651847 8.141084 9.390682 40 H 11.157761 10.306814 12.405430 11.642963 12.637150 41 H 11.167966 9.505738 12.116071 10.595913 11.863546 42 H 9.267097 8.844344 10.465034 10.091688 10.850364 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871563 8.744930 10.700536 9.666192 10.613160 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146531 3.873747 1.084818 3.409526 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525657 3.316513 0.000000 34 H 10.042061 2.568174 1.776905 0.000000 35 H 8.212490 3.060543 4.277596 4.711522 0.000000 36 H 9.939488 2.498364 4.737839 4.517160 1.773380 37 H 8.931193 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555720 3.492005 3.459659 39 H 10.549098 4.303486 4.500032 4.654179 3.452648 40 H 13.996527 4.535662 6.139005 4.710074 6.449229 41 H 13.014380 5.802454 6.568517 6.208113 5.489294 42 H 12.167160 4.674465 3.657795 2.545815 6.692553 43 H 6.610311 5.158103 4.583006 5.177585 5.960976 44 H 11.668119 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825700 6.881526 6.736958 46 H 4.595248 5.571589 4.830428 6.194142 3.668961 47 H 2.673512 8.947458 7.715792 9.021612 8.206357 48 H 2.673172 8.046935 7.012832 8.528809 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104051 4.639254 2.387842 0.000000 40 H 4.960542 6.192838 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724706 2.500611 4.299698 42 H 6.162540 6.978821 4.552289 5.275180 4.177123 43 H 6.856770 5.698230 6.559152 8.254743 9.361436 44 H 7.136285 8.290829 3.751837 4.565413 6.644436 45 H 8.031277 6.813741 7.362311 9.210993 11.165104 46 H 5.407506 4.681461 4.687164 6.078935 9.574621 47 H 9.740697 8.542523 8.813427 10.690440 13.293835 48 H 7.737330 6.977525 6.755385 8.162065 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422132 7.509674 0.000000 44 H 5.473251 4.164447 9.284217 0.000000 45 H 11.576961 9.168724 2.217595 10.168287 0.000000 46 H 8.515173 8.369236 4.798170 8.110255 4.296964 47 H 13.152767 11.223702 4.673011 11.555613 2.455545 48 H 10.572271 10.600298 6.336224 9.806969 4.958824 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831573892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 936. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 936. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1628 1464. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 3 cycles NFock= 3 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 -0.000000619 -0.000004492 -0.000002135 2 9 -0.000000406 -0.000003177 -0.000002517 3 9 0.000000439 0.000002268 -0.000003305 4 8 0.000000273 0.000002013 0.000000682 5 7 -0.000000321 -0.000001638 0.000003100 6 7 -0.000000019 -0.000000344 -0.000001145 7 7 -0.000000081 0.000000261 0.000004516 8 7 -0.000000369 -0.000001684 0.000005102 9 7 0.000000408 0.000003349 0.000003515 10 6 0.000000045 0.000000083 -0.000000444 11 6 0.000000006 -0.000000513 -0.000002616 12 6 -0.000000343 -0.000001960 0.000001271 13 6 0.000000142 0.000000664 -0.000001204 14 6 0.000000348 0.000001615 -0.000004169 15 6 -0.000000184 -0.000001473 -0.000001955 16 6 -0.000000127 -0.000000993 -0.000002205 17 6 0.000000451 0.000002913 -0.000001012 18 6 -0.000000232 -0.000001669 -0.000000686 19 6 0.000000032 -0.000000487 -0.000002951 20 6 0.000000542 0.000003469 -0.000001665 21 6 -0.000000485 -0.000002739 0.000003448 22 6 -0.000000548 -0.000004033 -0.000001074 23 6 0.000000306 0.000001745 -0.000002621 24 6 -0.000000091 -0.000000654 0.000000278 25 6 -0.000000136 0.000000168 0.000005643 26 6 -0.000000380 -0.000002005 0.000000742 27 6 0.000000196 0.000001735 0.000000626 28 6 -0.000000228 -0.000001001 0.000001759 29 6 0.000000273 0.000002775 0.000001326 30 6 0.000000155 0.000001424 0.000001959 31 6 0.000000465 0.000002533 0.000002709 32 1 -0.000000180 -0.000001839 -0.000003596 33 1 -0.000000374 -0.000002101 0.000002090 34 1 -0.000000544 -0.000003613 0.000000399 35 1 0.000000525 0.000002961 -0.000003234 36 1 0.000000469 0.000002323 -0.000004701 37 1 0.000000321 0.000001157 -0.000005747 38 1 0.000000260 0.000002120 0.000002223 39 1 0.000000641 0.000004216 -0.000000224 40 1 -0.000000178 -0.000001837 -0.000003682 41 1 0.000000821 0.000005215 -0.000001463 42 1 -0.000000698 -0.000004266 0.000002481 43 1 -0.000000797 -0.000005464 -0.000000837 44 1 0.000000026 0.000001407 0.000006995 45 1 -0.000000574 -0.000003859 0.000000508 46 1 0.000000422 0.000002800 0.000000160 47 1 -0.000000319 -0.000002028 0.000002008 48 1 0.000000664 0.000004658 0.000001650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006995 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000019 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 Trust test= 0.00D+00 RLast= 6.51D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00109 0.00219 0.00290 0.00487 0.00548 Eigenvalues --- 0.00564 0.00999 0.01328 0.01471 0.01480 Eigenvalues --- 0.01527 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02111 0.02119 0.02130 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02288 0.02358 Eigenvalues --- 0.02381 0.02472 0.02908 0.03918 0.04126 Eigenvalues --- 0.04728 0.04937 0.05100 0.05486 0.05635 Eigenvalues --- 0.05677 0.05916 0.06316 0.06483 0.07064 Eigenvalues --- 0.07869 0.08240 0.08283 0.09310 0.12354 Eigenvalues --- 0.14631 0.15726 0.15762 0.15991 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16013 0.16028 Eigenvalues --- 0.16068 0.16078 0.16157 0.16416 0.17388 Eigenvalues --- 0.17663 0.19457 0.19695 0.21240 0.21983 Eigenvalues --- 0.22594 0.23034 0.23409 0.23483 0.23854 Eigenvalues --- 0.24204 0.24329 0.24717 0.24952 0.25001 Eigenvalues --- 0.25154 0.25301 0.25814 0.26024 0.27159 Eigenvalues --- 0.27718 0.29030 0.29598 0.30512 0.31193 Eigenvalues --- 0.32323 0.33219 0.33860 0.34345 0.34413 Eigenvalues --- 0.34507 0.34545 0.34694 0.34835 0.35372 Eigenvalues --- 0.35388 0.35489 0.35517 0.35578 0.35657 Eigenvalues --- 0.35699 0.35832 0.36039 0.36154 0.36795 Eigenvalues --- 0.37094 0.41767 0.42010 0.42519 0.43306 Eigenvalues --- 0.43457 0.44208 0.45256 0.45392 0.45947 Eigenvalues --- 0.46780 0.47032 0.47301 0.47425 0.47779 Eigenvalues --- 0.47926 0.48328 0.49748 0.50556 0.51267 Eigenvalues --- 0.52228 0.53669 0.54562 0.55627 0.59255 Eigenvalues --- 0.62904 0.63169 1.22844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.29323174D-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= 1.09329568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000210 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 0.00000 0.00000 0.00000 0.00000 1.86503 A3 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 0.00000 0.00000 0.00000 0.00000 1.95153 A7 1.77982 0.00000 0.00000 0.00000 0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 -0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.91447 -0.00000 0.00000 -0.00000 -0.00000 1.91447 A14 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 0.00000 0.00000 0.00000 0.00000 1.95743 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 -0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 -0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A24 1.89678 -0.00000 0.00000 -0.00000 -0.00000 1.89678 A25 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A26 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11251 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 -0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.98678 -0.00000 0.00000 -0.00000 -0.00000 1.98678 A37 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A40 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A41 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A42 2.13349 -0.00000 0.00000 0.00000 0.00000 2.13349 A43 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 -0.00000 0.00000 -0.00000 -0.00000 2.00094 A46 2.08128 0.00000 0.00000 0.00000 0.00000 2.08128 A47 2.20096 -0.00000 0.00000 -0.00000 -0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 -0.00000 -0.00000 2.11310 A50 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A51 2.06670 -0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A54 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93175 A55 2.13616 0.00000 0.00000 0.00000 0.00000 2.13616 A56 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A58 2.10452 -0.00000 0.00000 -0.00000 -0.00000 2.10452 A59 2.25044 0.00000 0.00000 0.00000 0.00000 2.25044 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 A62 2.13043 -0.00000 0.00000 -0.00000 -0.00000 2.13043 A63 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A64 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 -0.00000 0.00000 -0.00000 -0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 0.00000 0.00000 0.00000 0.00000 2.15176 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A71 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A73 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A74 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 -0.00000 0.00000 -0.00000 -0.00000 2.09288 A76 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A77 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A78 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A79 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A80 2.08896 -0.00000 0.00000 -0.00000 -0.00000 2.08896 A81 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A84 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14171 A85 3.14211 0.00000 0.00000 0.00000 0.00000 3.14211 D1 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D2 -3.12823 -0.00000 0.00000 -0.00000 -0.00000 -3.12823 D3 -0.00655 0.00000 0.00000 0.00000 0.00000 -0.00655 D4 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 D5 -2.87460 -0.00000 0.00000 0.00000 0.00000 -2.87460 D6 -0.79951 0.00000 0.00000 0.00000 0.00000 -0.79951 D7 1.32431 -0.00000 0.00000 0.00000 0.00000 1.32431 D8 3.00384 -0.00000 0.00000 0.00000 0.00000 3.00384 D9 0.01639 -0.00000 0.00000 -0.00000 -0.00000 0.01639 D10 -1.03696 0.00000 0.00000 0.00000 0.00000 -1.03696 D11 1.04758 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.695746D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463331 2.590224 2 9 0 -3.559238 -1.032241 1.725579 3 9 0 -6.951384 -0.992168 -1.509290 4 8 0 -0.808942 0.390011 -1.203141 5 7 0 -2.248181 1.997367 0.860094 6 7 0 1.598801 -1.026099 0.197811 7 7 0 -2.025976 2.787794 -0.225278 8 7 0 -3.928463 3.412569 0.843224 9 7 0 8.788624 0.601331 -1.730260 10 6 0 -1.522583 -0.148613 -0.111014 11 6 0 -0.843423 -1.504851 0.246834 12 6 0 -1.420195 0.829670 1.081704 13 6 0 -2.986390 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975009 15 6 0 0.514968 -1.314129 0.856839 16 6 0 -3.938973 -0.816878 0.439990 17 6 0 -3.441782 -0.172458 -1.786961 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272552 -1.026811 0.130729 20 6 0 -4.769495 -0.370993 -2.151258 21 6 0 -3.388889 2.375585 1.466479 22 6 0 2.413390 -1.098333 2.367221 23 6 0 -5.663613 -0.796057 -1.180325 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179608 26 6 0 5.137468 -0.439738 1.264465 27 6 0 4.124789 -0.398465 -0.927108 28 6 0 6.368048 -0.137394 0.709299 29 6 0 5.351211 -0.096011 -1.494299 30 6 0 6.486147 0.037158 -0.679484 31 6 0 7.750336 0.347187 -1.256328 32 1 0 -1.484368 -1.973051 1.002714 33 1 0 -0.378956 1.148511 1.184843 34 1 0 -1.743002 0.371846 2.017646 35 1 0 -0.114834 -1.967037 -1.734304 36 1 0 -1.749477 -2.572389 -1.408164 37 1 0 -0.344341 -3.385410 -0.699414 38 1 0 -1.062430 1.327941 -1.271245 39 1 0 -2.720116 0.155201 -2.527648 40 1 0 -5.976212 -1.355165 0.885320 41 1 0 -5.111551 -0.201554 -3.165476 42 1 0 -3.769937 1.876583 2.347006 43 1 0 3.086805 -1.061548 3.211687 44 1 0 -3.185820 4.400341 -0.913680 45 1 0 5.065972 -0.571317 2.339735 46 1 0 3.243803 -0.501675 -1.551119 47 1 0 7.244012 -0.034490 1.340906 48 1 0 5.441026 0.039105 -2.567062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422816 0.000000 3 F 8.743198 4.687498 0.000000 4 O 4.502879 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055693 2.985288 0.000000 6 N 2.573682 5.379543 8.719003 3.124942 4.937534 7 N 5.808851 4.555151 6.340067 2.861250 1.360949 8 N 6.984107 4.546561 5.837301 4.801549 2.196913 9 N 9.350947 12.925984 15.822007 9.614353 11.422343 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908056 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376086 2.812893 5.003904 15 C 1.756516 4.175323 7.838918 2.983345 4.312889 16 C 5.204934 1.357689 3.592358 3.735446 3.309870 17 C 6.201119 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285949 9.968466 4.345192 5.724410 19 C 6.526277 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760773 3.421904 5.734834 4.210166 1.346093 22 C 1.710956 6.007358 10.135956 5.034489 5.795260 23 C 7.475527 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673168 11.129759 5.174541 6.764822 25 C 6.932886 5.048413 6.174840 4.066599 2.089484 26 C 4.689985 8.729053 12.415282 6.491329 7.787863 27 C 4.984894 8.153692 11.107341 5.003958 7.039095 28 C 6.064859 10.019211 13.529968 7.446125 8.878027 29 C 6.297766 9.520517 12.335200 6.186152 8.226553 30 C 6.765228 10.384493 13.502419 7.322366 9.083017 31 C 8.184376 11.777141 14.764770 8.559551 10.352424 32 H 2.793325 2.390134 6.095946 3.302432 4.045735 33 H 3.175952 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970769 6.909371 2.513881 5.196015 36 H 4.847509 3.932891 5.437569 3.114876 5.126049 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100157 4.559107 6.333983 0.973964 2.529179 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946318 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630736 2.981916 5.763883 4.856020 2.131017 43 H 2.444739 6.810232 11.093137 6.064205 6.583998 44 H 7.886948 6.051288 6.604043 4.670769 3.130451 45 H 4.407689 8.659323 12.625726 6.927535 7.892041 46 H 4.925533 7.569651 10.207064 4.164245 6.497773 47 H 6.759201 10.856044 14.510342 8.455912 9.719123 48 H 7.127218 10.028923 12.480154 6.406678 8.643153 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118215 2.269691 0.000000 9 N 7.619680 11.135581 13.275925 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591471 1.545994 13 C 4.679385 3.327900 4.134500 11.881994 1.529523 14 C 2.976087 5.405381 6.876974 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134707 4.248638 12.988958 2.566929 17 C 5.484114 3.634068 4.472935 12.254990 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426150 19 C 6.871680 5.021773 4.692795 14.276932 3.859007 20 C 6.819274 4.605892 4.897918 13.599458 3.841158 21 C 6.169119 2.211219 1.324735 12.714517 3.513283 22 C 2.318429 6.444455 7.930316 7.766712 4.747157 23 C 7.395596 5.195046 4.981769 14.530047 4.325591 24 C 2.451993 6.931052 8.879273 5.400050 5.563462 25 C 6.589833 1.328039 1.355423 12.326840 4.068480 26 C 3.742156 7.996951 9.859453 4.835612 6.806833 27 C 2.835486 6.962523 9.083663 4.836941 5.711502 28 C 4.878231 8.938110 10.892122 3.515160 7.933165 29 C 4.220057 8.021823 10.192473 3.515362 7.011797 30 C 5.078022 8.957038 11.053331 2.593033 8.031029 31 C 6.468525 10.128964 12.255571 1.169291 9.356526 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100756 2.718155 4.223939 9.635442 2.160940 34 H 4.053851 3.308714 3.924474 11.180993 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022578 5.496111 6.755476 11.010350 2.758400 37 H 3.185461 6.415696 7.838252 10.018372 3.494471 38 H 3.844708 2.038048 4.126839 9.888474 1.933413 39 H 5.241817 3.565569 4.840798 11.544954 2.714131 40 H 7.613263 5.831115 5.189059 15.121822 4.720515 41 H 7.551185 5.205933 5.525510 13.997118 4.713092 42 H 6.470545 3.238572 2.155399 13.265286 3.897933 43 H 3.361379 7.264344 8.651088 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589145 4.909543 45 H 4.100725 8.255825 9.950415 5.638981 7.042294 46 H 2.457602 6.352089 8.514434 5.656302 4.991692 47 H 5.844515 9.815849 11.702739 3.496020 8.886748 48 H 4.851997 8.294297 10.526046 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829455 4.500958 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839964 20 C 4.738199 4.807438 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406085 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931253 5.629301 7.047411 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681896 8.310134 6.608632 4.722099 27 C 5.223539 6.024159 7.124954 5.282936 4.129372 28 C 7.354531 7.856884 9.433623 7.668509 5.972019 29 C 6.587099 7.303740 8.403612 6.555107 5.513702 30 C 7.547082 8.138802 9.484078 7.653671 6.311991 31 C 8.918645 9.476171 10.789512 8.949958 7.718548 32 H 1.096073 2.804568 2.641998 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047691 35 H 2.160871 4.177970 3.507359 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895141 2.130899 3.585315 4.907082 40 H 5.174514 5.056616 3.427929 5.639415 6.491372 41 H 5.617772 5.720846 3.426245 5.351355 7.005323 42 H 4.940577 2.866759 3.709312 6.205279 5.546319 43 H 4.943032 5.331658 7.141330 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753944 8.535220 6.950274 4.843799 46 H 4.576506 5.518796 6.321875 4.472743 3.728925 47 H 8.292500 8.711052 10.397974 8.663969 6.866719 48 H 7.056636 7.811200 8.691442 6.854517 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785301 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125041 2.427062 0.000000 21 C 3.398248 4.132818 6.915237 4.112020 4.747397 22 C 6.644242 7.238613 1.376670 8.005043 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937635 7.779128 1.463986 9.284299 9.147339 25 C 4.561355 4.133158 7.410139 5.151625 4.764446 26 C 9.121611 9.109675 2.503675 10.488018 10.479495 27 C 8.189524 7.618624 2.481668 9.477545 8.978174 28 C 10.332905 10.122515 3.772718 11.688857 11.501401 29 C 9.516757 8.798195 3.758763 10.787560 10.145734 30 C 10.519778 9.991707 4.270894 11.834503 11.358793 31 C 11.868972 11.216734 5.694624 13.168424 12.572305 32 H 2.771008 3.854335 4.307780 4.000758 4.827649 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953701 4.202042 4.712421 4.239625 5.204924 35 H 4.546918 3.780459 4.080558 5.564568 4.938327 36 H 3.360266 2.960921 5.333394 4.143556 3.810360 37 H 4.562563 4.593470 4.286897 5.526245 5.547662 38 H 3.975308 2.859803 4.931766 5.023495 4.171706 39 H 3.352227 1.084794 6.559272 3.870277 2.149070 40 H 2.153697 3.868231 8.676519 1.082756 3.412560 41 H 3.840957 2.165474 8.884216 3.401755 1.083674 42 H 3.304544 4.625574 7.149604 3.949611 5.126899 43 H 7.556701 8.270394 2.221127 8.909117 9.537270 44 H 5.442338 4.662470 8.145648 5.907556 5.177380 45 H 9.206431 9.464174 2.733837 10.581694 10.814138 46 H 7.460305 6.697839 2.672942 8.696705 8.036802 47 H 11.246464 11.135025 4.648315 12.614024 12.515303 48 H 9.887339 8.919507 4.628504 11.099324 10.227210 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015677 2.532543 9.799258 0.000000 25 C 2.087027 7.661840 5.218808 8.234158 0.000000 26 C 8.981404 3.011713 11.080041 1.404342 9.261851 27 C 8.359425 3.777738 9.799746 1.403848 8.266757 28 C 10.103772 4.394477 12.196942 2.426249 10.189299 29 C 9.553238 4.954471 11.041512 2.426297 9.290093 30 C 10.372547 5.211439 12.188591 2.807018 10.209946 31 C 11.645188 6.610796 13.462794 4.230760 11.347716 32 H 4.770001 4.221318 4.859739 5.680580 5.927199 33 H 3.262626 3.774059 6.107616 4.757476 3.892978 34 H 2.650980 4.422582 5.192514 6.020995 4.134867 35 H 6.310531 4.895821 5.697985 4.861719 6.502511 36 H 5.952620 5.809977 4.304385 6.361606 6.444822 37 H 6.866544 4.715935 5.935544 5.297395 7.529011 38 H 3.742339 5.586284 5.068581 5.674460 3.229594 39 H 4.618485 7.203053 3.374069 7.385816 4.196533 40 H 4.577169 8.523345 2.162685 10.010632 5.859956 41 H 5.573528 9.382946 2.144536 9.808625 5.262129 42 H 1.081447 6.861783 4.813634 8.359141 3.148170 43 H 7.536197 1.080725 9.794390 2.938618 8.438115 44 H 3.131458 8.505932 5.763082 8.844124 1.080972 45 H 8.996193 2.704569 11.294482 2.164001 9.484772 46 H 7.834356 4.049564 8.919989 2.147520 7.655901 47 H 10.903340 5.051732 13.173586 3.409847 11.039523 48 H 9.984788 5.899787 11.222012 3.410148 9.529526 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427244 0.000000 30 C 2.413567 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515550 8.390461 33 H 5.741063 5.209337 6.884893 6.446817 7.200032 34 H 6.968990 6.610290 8.231661 7.929724 8.666339 35 H 6.237943 4.591992 7.165651 5.782387 6.978710 36 H 7.689029 6.282067 8.735392 7.520615 8.669845 37 H 6.525644 5.380224 7.588824 6.625051 7.640022 38 H 6.927716 5.477788 7.828268 6.573598 7.680971 39 H 8.745039 7.051313 9.651848 8.141084 9.390683 40 H 11.157761 10.306813 12.405431 11.642962 12.637150 41 H 11.167967 9.505737 12.116072 10.595912 11.863546 42 H 9.267098 8.844341 10.465034 10.091685 10.850363 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871565 8.744926 10.700537 9.666189 10.613159 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786037 0.000000 33 H 8.525657 3.316513 0.000000 34 H 10.042061 2.568175 1.776905 0.000000 35 H 8.212490 3.060543 4.277595 4.711522 0.000000 36 H 9.939488 2.498364 4.737839 4.517161 1.773380 37 H 8.931194 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555719 3.492005 3.459659 39 H 10.549099 4.303486 4.500032 4.654179 3.452649 40 H 13.996527 4.535662 6.139005 4.710074 6.449229 41 H 13.014380 5.802454 6.568517 6.208113 5.489295 42 H 12.167159 4.674466 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583008 5.177586 5.960976 44 H 11.668118 6.869326 4.780866 5.186826 7.116733 45 H 4.580516 6.830771 5.825704 6.881528 6.736957 46 H 4.595249 5.571589 4.830423 6.194139 3.668962 47 H 2.673512 8.947458 7.715794 9.021614 8.206356 48 H 2.673172 8.046935 7.012829 8.528806 5.965373 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962746 4.801908 0.000000 39 H 3.104051 4.639254 2.387842 0.000000 40 H 4.960543 6.192839 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724706 2.500611 4.299698 42 H 6.162541 6.978822 4.552289 5.275180 4.177124 43 H 6.856770 5.698229 6.559153 8.254743 9.361436 44 H 7.136285 8.290829 3.751837 4.565412 6.644437 45 H 8.031276 6.813739 7.362314 9.210994 11.165105 46 H 5.407508 4.681464 4.687160 6.078933 9.574620 47 H 9.740697 8.542521 8.813429 10.690442 13.293836 48 H 7.737331 6.977527 6.755382 8.162063 12.009007 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509674 0.000000 44 H 5.473250 4.164447 9.284219 0.000000 45 H 11.576962 9.168727 2.217595 10.168292 0.000000 46 H 8.515172 8.369232 4.798170 8.110249 4.296964 47 H 13.152769 11.223703 4.673012 11.555617 2.455545 48 H 10.572270 10.600294 6.336224 9.806963 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4830961439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2510 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1353 250. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 2 cycles NFock= 2 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 -0.000000639 -0.000004499 -0.000002007 2 9 -0.000000396 -0.000003200 -0.000002426 3 9 0.000000392 0.000002259 -0.000003305 4 8 0.000000293 0.000001999 0.000000681 5 7 -0.000000279 -0.000001644 0.000003078 6 7 0.000000076 -0.000000264 -0.000001099 7 7 -0.000000076 0.000000303 0.000004448 8 7 -0.000000342 -0.000001675 0.000005067 9 7 0.000000282 0.000003323 0.000003557 10 6 -0.000000008 0.000000091 -0.000000482 11 6 -0.000000079 -0.000000496 -0.000002664 12 6 -0.000000312 -0.000001990 0.000001252 13 6 0.000000128 0.000000688 -0.000001321 14 6 0.000000345 0.000001624 -0.000004185 15 6 -0.000000032 -0.000001482 -0.000002027 16 6 -0.000000016 -0.000000941 -0.000002283 17 6 0.000000436 0.000002886 -0.000000948 18 6 -0.000000422 -0.000001754 -0.000000774 19 6 -0.000000060 -0.000000521 -0.000002899 20 6 0.000000633 0.000003484 -0.000001644 21 6 -0.000000578 -0.000002662 0.000003440 22 6 -0.000000540 -0.000004012 -0.000001078 23 6 0.000000350 0.000001776 -0.000002711 24 6 -0.000000191 -0.000000663 0.000000163 25 6 -0.000000149 0.000000100 0.000005743 26 6 -0.000000318 -0.000002004 0.000000827 27 6 0.000000282 0.000001767 0.000000547 28 6 -0.000000106 -0.000000967 0.000001618 29 6 0.000000302 0.000002777 0.000001429 30 6 -0.000000004 0.000001398 0.000001938 31 6 0.000000595 0.000002554 0.000002689 32 1 -0.000000193 -0.000001852 -0.000003568 33 1 -0.000000340 -0.000002102 0.000002102 34 1 -0.000000559 -0.000003619 0.000000426 35 1 0.000000521 0.000002960 -0.000003221 36 1 0.000000471 0.000002325 -0.000004694 37 1 0.000000324 0.000001154 -0.000005738 38 1 0.000000253 0.000002116 0.000002237 39 1 0.000000611 0.000004208 -0.000000205 40 1 -0.000000193 -0.000001845 -0.000003663 41 1 0.000000811 0.000005211 -0.000001449 42 1 -0.000000701 -0.000004286 0.000002497 43 1 -0.000000792 -0.000005458 -0.000000820 44 1 0.000000037 0.000001383 0.000007014 45 1 -0.000000583 -0.000003860 0.000000557 46 1 0.000000436 0.000002793 0.000000193 47 1 -0.000000333 -0.000002028 0.000002020 48 1 0.000000664 0.000004649 0.000001686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007014 RMS 0.000002227 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 0.000000027 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 Trust test= 0.00D+00 RLast= 6.18D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00109 0.00219 0.00290 0.00487 0.00548 Eigenvalues --- 0.00564 0.00999 0.01328 0.01471 0.01480 Eigenvalues --- 0.01527 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02111 0.02119 0.02130 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02288 0.02358 Eigenvalues --- 0.02381 0.02472 0.02908 0.03918 0.04126 Eigenvalues --- 0.04728 0.04937 0.05100 0.05486 0.05635 Eigenvalues --- 0.05677 0.05916 0.06316 0.06483 0.07064 Eigenvalues --- 0.07869 0.08240 0.08283 0.09310 0.12354 Eigenvalues --- 0.14631 0.15726 0.15762 0.15991 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16013 0.16028 Eigenvalues --- 0.16068 0.16078 0.16157 0.16416 0.17388 Eigenvalues --- 0.17663 0.19457 0.19695 0.21240 0.21983 Eigenvalues --- 0.22594 0.23034 0.23409 0.23483 0.23854 Eigenvalues --- 0.24204 0.24329 0.24717 0.24952 0.25001 Eigenvalues --- 0.25154 0.25301 0.25814 0.26024 0.27159 Eigenvalues --- 0.27718 0.29030 0.29598 0.30512 0.31193 Eigenvalues --- 0.32323 0.33219 0.33860 0.34345 0.34413 Eigenvalues --- 0.34507 0.34545 0.34694 0.34835 0.35372 Eigenvalues --- 0.35388 0.35489 0.35517 0.35578 0.35657 Eigenvalues --- 0.35699 0.35832 0.36039 0.36154 0.36795 Eigenvalues --- 0.37094 0.41767 0.42010 0.42519 0.43306 Eigenvalues --- 0.43457 0.44208 0.45256 0.45392 0.45947 Eigenvalues --- 0.46780 0.47032 0.47301 0.47425 0.47779 Eigenvalues --- 0.47926 0.48328 0.49748 0.50556 0.51267 Eigenvalues --- 0.52228 0.53669 0.54562 0.55627 0.59255 Eigenvalues --- 0.62904 0.63169 1.22844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.38737531D-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= 1.09329568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000400 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 -0.00000 -0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 -0.00000 0.00000 -0.00000 -0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 -0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92150 0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63916 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -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 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.626659D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463329 2.590224 2 9 0 -3.559239 -1.032243 1.725578 3 9 0 -6.951383 -0.992167 -1.509294 4 8 0 -0.808941 0.390013 -1.203139 5 7 0 -2.248182 1.997366 0.860097 6 7 0 1.598801 -1.026099 0.197810 7 7 0 -2.025976 2.787795 -0.225273 8 7 0 -3.928465 3.412567 0.843227 9 7 0 8.788624 0.601327 -1.730263 10 6 0 -1.522583 -0.148612 -0.111013 11 6 0 -0.843423 -1.504851 0.246834 12 6 0 -1.420196 0.829669 1.081707 13 6 0 -2.986390 -0.387952 -0.484413 14 6 0 -0.758663 -2.413164 -0.975009 15 6 0 0.514969 -1.314129 0.856839 16 6 0 -3.938974 -0.816878 0.439989 17 6 0 -3.441781 -0.172456 -1.786961 18 6 0 2.686995 -0.897976 1.032972 19 6 0 -5.272552 -1.026811 0.130726 20 6 0 -4.769493 -0.370991 -2.151260 21 6 0 -3.388892 2.375582 1.466481 22 6 0 2.413390 -1.098331 2.367220 23 6 0 -5.663612 -0.796056 -1.180328 24 6 0 3.994998 -0.576526 0.459339 25 6 0 -3.062773 3.616442 -0.179604 26 6 0 5.137467 -0.439731 1.264465 27 6 0 4.124791 -0.398472 -0.927109 28 6 0 6.368048 -0.137389 0.709298 29 6 0 5.351212 -0.096019 -1.494301 30 6 0 6.486147 0.037157 -0.679486 31 6 0 7.750336 0.347185 -1.256330 32 1 0 -1.484367 -1.973051 1.002715 33 1 0 -0.378957 1.148511 1.184847 34 1 0 -1.743004 0.371844 2.017648 35 1 0 -0.114835 -1.967036 -1.734304 36 1 0 -1.749478 -2.572389 -1.408163 37 1 0 -0.344340 -3.385409 -0.699414 38 1 0 -1.062429 1.327942 -1.271242 39 1 0 -2.720114 0.155204 -2.527647 40 1 0 -5.976213 -1.355166 0.885316 41 1 0 -5.111548 -0.201551 -3.165478 42 1 0 -3.769940 1.876579 2.347007 43 1 0 3.086806 -1.061545 3.211687 44 1 0 -3.185820 4.400342 -0.913675 45 1 0 5.065970 -0.571304 2.339736 46 1 0 3.243805 -0.501687 -1.551121 47 1 0 7.244011 -0.034479 1.340906 48 1 0 5.441028 0.039092 -2.567064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422818 0.000000 3 F 8.743200 4.687498 0.000000 4 O 4.502877 4.261963 6.303470 0.000000 5 N 4.898923 3.412691 6.055693 2.985288 0.000000 6 N 2.573683 5.379544 8.719002 3.124941 4.937535 7 N 5.808848 4.555151 6.340067 2.861250 1.360949 8 N 6.984105 4.546560 5.837300 4.801549 2.196913 9 N 9.350947 12.925986 15.822005 9.614353 11.422346 10 C 3.771018 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503228 2.908056 6.373884 2.405711 1.448513 13 C 4.961957 2.372198 4.139641 2.421380 2.835913 14 C 3.988682 4.128358 6.376085 2.812893 5.003904 15 C 1.756516 4.175325 7.838919 2.983344 4.312889 16 C 5.204935 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543710 6.285951 9.968466 4.345190 5.724410 19 C 6.526278 2.340731 2.347198 4.869333 4.338714 20 C 7.363041 4.114832 2.357673 4.142950 4.586328 21 C 5.760771 3.421903 5.734833 4.210166 1.346093 22 C 1.710956 6.007360 10.135956 5.034486 5.795259 23 C 7.475528 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673170 11.129758 5.174540 6.764823 25 C 6.932883 5.048413 6.174839 4.066599 2.089484 26 C 4.689985 8.729054 12.415281 6.491326 7.787861 27 C 4.984894 8.153694 11.107341 5.003960 7.039101 28 C 6.064859 10.019212 13.529967 7.446122 8.878026 29 C 6.297766 9.520519 12.335200 6.186154 8.226558 30 C 6.765228 10.384495 13.502418 7.322365 9.083020 31 C 8.184376 11.777143 14.764769 8.559550 10.352427 32 H 2.793325 2.390135 6.095948 3.302433 4.045735 33 H 3.175949 3.893876 7.418738 2.542180 2.078466 34 H 3.153496 2.314190 6.436385 3.353546 2.058507 35 H 4.440151 4.970768 6.909369 2.513881 5.196015 36 H 4.847510 3.932890 5.437568 3.114878 5.126049 37 H 3.965922 4.664071 7.073650 3.837109 5.918696 38 H 5.100154 4.559107 6.333983 0.973964 2.529179 39 H 6.395383 4.494895 4.500793 2.337101 3.884983 40 H 6.946320 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630735 2.981915 5.763882 4.856020 2.131018 43 H 2.444739 6.810234 11.093137 6.064202 6.583996 44 H 7.886945 6.051287 6.604042 4.670769 3.130451 45 H 4.407689 8.659324 12.625725 6.927530 7.892036 46 H 4.925533 7.569653 10.207065 4.164249 6.497782 47 H 6.759201 10.856045 14.510341 8.455909 9.719120 48 H 7.127218 10.028926 12.480153 6.406681 8.643162 6 7 8 9 10 6 N 0.000000 7 N 5.278617 0.000000 8 N 7.118216 2.269691 0.000000 9 N 7.619681 11.135583 13.275928 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835595 10.055905 1.558427 12 C 3.652327 2.430931 3.608276 10.591474 1.545994 13 C 4.679384 3.327900 4.134499 11.881994 1.529523 14 C 2.976087 5.405382 6.876974 10.040332 2.541310 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134707 4.248638 12.988959 2.566929 17 C 5.484113 3.634068 4.472934 12.254989 2.548076 18 C 1.377707 6.113934 7.898171 6.863909 4.426149 19 C 6.871681 5.021773 4.692793 14.276932 3.859007 20 C 6.819273 4.605892 4.897918 13.599456 3.841157 21 C 6.169120 2.211219 1.324735 12.714521 3.513282 22 C 2.318429 6.444453 7.930315 7.766712 4.747156 23 C 7.395595 5.195046 4.981768 14.530046 4.325591 24 C 2.451993 6.931052 8.879274 5.400051 5.563462 25 C 6.589833 1.328039 1.355423 12.326843 4.068480 26 C 3.742156 7.996947 9.859451 4.835612 6.806831 27 C 2.835486 6.962529 9.083669 4.836941 5.711504 28 C 4.878231 8.938107 10.892121 3.515160 7.933164 29 C 4.220057 8.021828 10.192479 3.515362 7.011798 30 C 5.078022 8.957040 11.053334 2.593033 8.031029 31 C 6.468525 10.128966 12.255575 1.169291 9.356527 32 H 3.324232 4.946408 5.916412 10.937593 2.137855 33 H 3.100757 2.718155 4.223940 9.635446 2.160940 34 H 4.053852 3.308714 3.924474 11.180997 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022578 5.496112 6.755475 11.010350 2.758400 37 H 3.185461 6.415696 7.838251 10.018371 3.494471 38 H 3.844707 2.038048 4.126839 9.888474 1.933413 39 H 5.241815 3.565570 4.840798 11.544951 2.714131 40 H 7.613264 5.831115 5.189058 15.121823 4.720515 41 H 7.551184 5.205934 5.525510 13.997115 4.713091 42 H 6.470546 3.238572 2.155399 13.265291 3.897932 43 H 3.361379 7.264341 8.651087 7.726497 5.755019 44 H 7.319444 2.102247 2.148005 12.589148 4.909543 45 H 4.100725 8.255818 9.950409 5.638981 7.042292 46 H 2.457602 6.352099 8.514443 5.656302 4.991696 47 H 5.844516 9.815845 11.702736 3.496020 8.886746 48 H 4.851997 8.294306 10.526055 3.496104 7.386427 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862159 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829454 4.500958 17 C 3.558520 3.649701 1.396586 3.588754 4.893767 18 C 3.667446 4.456024 5.894903 4.266186 2.218537 19 C 4.456365 4.380814 2.452157 4.849723 5.839964 20 C 4.738199 4.807437 2.440927 4.651967 6.153349 21 C 4.798407 2.532521 3.406628 5.984234 5.406085 22 C 3.907445 4.479521 6.147689 4.791785 2.435534 23 C 5.076752 5.076058 2.796134 5.168725 6.526355 24 C 4.931253 5.629303 7.047411 5.294137 3.579478 25 C 5.597768 3.472041 4.016705 6.503671 6.179399 26 C 6.159634 6.681895 8.310133 6.608633 4.722099 27 C 5.223539 6.024164 7.124955 5.282935 4.129372 28 C 7.354531 7.856884 9.433622 7.668510 5.972019 29 C 6.587099 7.303745 8.403613 6.555105 5.513702 30 C 7.547082 8.138804 9.484078 7.653671 6.311991 31 C 8.918645 9.476174 10.789512 8.949957 7.718548 32 H 1.096073 2.804567 2.641999 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182664 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047692 35 H 2.160871 4.177971 3.507358 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765090 3.741317 39 H 3.738382 3.895141 2.130899 3.585315 4.907081 40 H 5.174514 5.056616 3.427929 5.639414 6.491373 41 H 5.617772 5.720846 3.426245 5.351354 7.005323 42 H 4.940577 2.866759 3.709311 6.205278 5.546320 43 H 4.943032 5.331657 7.141329 5.843195 3.496206 44 H 6.457934 4.455186 4.811632 7.233168 7.034610 45 H 6.338192 6.753941 8.535218 6.950276 4.843799 46 H 4.576506 5.518803 6.321877 4.472740 3.728925 47 H 8.292500 8.711051 10.397972 8.663971 6.866719 48 H 7.056636 7.811206 8.691443 6.854515 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652945 6.785300 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125040 2.427062 0.000000 21 C 3.398247 4.132817 6.915238 4.112019 4.747397 22 C 6.644243 7.238611 1.376670 8.005044 8.517013 23 C 2.366482 2.386088 8.639544 1.387457 1.386664 24 C 7.937635 7.779127 1.463986 9.284300 9.147337 25 C 4.561354 4.133157 7.410138 5.151624 4.764446 26 C 9.121610 9.109672 2.503675 10.488018 10.479493 27 C 8.189525 7.618624 2.481668 9.477545 8.978173 28 C 10.332905 10.122513 3.772718 11.688857 11.501399 29 C 9.516758 8.798194 3.758763 10.787560 10.145733 30 C 10.519779 9.991706 4.270894 11.834503 11.358792 31 C 11.868973 11.216732 5.694625 13.168424 12.572304 32 H 2.771009 3.854336 4.307780 4.000759 4.827650 33 H 4.134161 4.467380 3.689341 5.458064 5.719730 34 H 2.953701 4.202042 4.712423 4.239625 5.204924 35 H 4.546916 3.780457 4.080558 5.564566 4.938325 36 H 3.360264 2.960921 5.333394 4.143554 3.810360 37 H 4.562563 4.593470 4.286897 5.526245 5.547662 38 H 3.975308 2.859803 4.931764 5.023495 4.171706 39 H 3.352227 1.084794 6.559270 3.870277 2.149070 40 H 2.153697 3.868231 8.676520 1.082756 3.412560 41 H 3.840957 2.165474 8.884214 3.401755 1.083674 42 H 3.304543 4.625573 7.149606 3.949610 5.126898 43 H 7.556702 8.270393 2.221127 8.909118 9.537269 44 H 5.442337 4.662470 8.145647 5.907556 5.177380 45 H 9.206431 9.464171 2.733838 10.581694 10.814135 46 H 7.460306 6.697841 2.672942 8.696706 8.036803 47 H 11.246463 11.135022 4.648315 12.614023 12.515300 48 H 9.887340 8.919507 4.628504 11.099325 10.227210 21 22 23 24 25 21 C 0.000000 22 C 6.822454 0.000000 23 C 4.715849 8.826915 0.000000 24 C 8.015679 2.532543 9.799257 0.000000 25 C 2.087027 7.661838 5.218807 8.234158 0.000000 26 C 8.981403 3.011713 11.080040 1.404342 9.261847 27 C 8.359430 3.777738 9.799746 1.403848 8.266763 28 C 10.103772 4.394477 12.196940 2.426249 10.189297 29 C 9.553244 4.954471 11.041512 2.426297 9.290099 30 C 10.372550 5.211439 12.188590 2.807018 10.209948 31 C 11.645192 6.610796 13.462793 4.230760 11.347718 32 H 4.770001 4.221318 4.859741 5.680580 5.927198 33 H 3.262626 3.774057 6.107616 4.757478 3.892978 34 H 2.650980 4.422582 5.192514 6.020997 4.134867 35 H 6.310531 4.895822 5.697983 4.861719 6.502511 36 H 5.952619 5.809977 4.304383 6.361606 6.444822 37 H 6.866544 4.715936 5.935544 5.297395 7.529011 38 H 3.742339 5.586281 5.068581 5.674459 3.229594 39 H 4.618485 7.203051 3.374069 7.385814 4.196533 40 H 4.577168 8.523347 2.162685 10.010633 5.859955 41 H 5.573527 9.382945 2.144536 9.808623 5.262128 42 H 1.081447 6.861784 4.813633 8.359144 3.148170 43 H 7.536196 1.080725 9.794391 2.938618 8.438112 44 H 3.131458 8.505930 5.763081 8.844124 1.080972 45 H 8.996189 2.704569 11.294481 2.164001 9.484765 46 H 7.834364 4.049564 8.919990 2.147520 7.655911 47 H 10.903338 5.051732 13.173585 3.409847 11.039518 48 H 9.984797 5.899787 11.222012 3.410148 9.529535 26 27 28 29 30 26 C 0.000000 27 C 2.414584 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413567 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716043 2.451373 2.451297 1.423742 32 H 6.802079 6.137278 8.069459 7.515550 8.390461 33 H 5.741061 5.209343 6.884893 6.446823 7.200034 34 H 6.968990 6.610295 8.231662 7.929729 8.666342 35 H 6.237944 4.591991 7.165652 5.782385 6.978710 36 H 7.689029 6.282066 8.735392 7.520613 8.669845 37 H 6.525646 5.380220 7.588825 6.625048 7.640021 38 H 6.927712 5.477790 7.828264 6.573601 7.680971 39 H 8.745035 7.051312 9.651845 8.141083 9.390681 40 H 11.157762 10.306814 12.405431 11.642963 12.637151 41 H 11.167964 9.505736 12.116069 10.595911 11.863544 42 H 9.267097 8.844347 10.465035 10.091691 10.850367 43 H 2.895434 4.318184 4.228778 5.310942 5.282414 44 H 9.871561 8.744932 10.700534 9.666194 10.613161 45 H 1.085648 3.404111 2.131200 3.873900 3.391582 46 H 3.393718 1.084518 3.873384 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525660 3.316512 0.000000 34 H 10.042064 2.568174 1.776905 0.000000 35 H 8.212490 3.060543 4.277596 4.711522 0.000000 36 H 9.939488 2.498364 4.737839 4.517160 1.773380 37 H 8.931193 2.488305 4.909997 4.843103 1.770721 38 H 8.867184 4.030567 2.555719 3.492005 3.459659 39 H 10.549097 4.303486 4.500032 4.654179 3.452647 40 H 13.996528 4.535663 6.139005 4.710074 6.449228 41 H 13.014378 5.802455 6.568517 6.208113 5.489293 42 H 12.167163 4.674464 3.657795 2.545815 6.692553 43 H 6.610311 5.158103 4.583005 5.177586 5.960977 44 H 11.668120 6.869326 4.780866 5.186826 7.116733 45 H 4.580517 6.830772 5.825699 6.881526 6.736959 46 H 4.595249 5.571589 4.830432 6.194145 3.668960 47 H 2.673512 8.947459 7.715792 9.021614 8.206357 48 H 2.673172 8.046934 7.012837 8.528812 5.965372 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962747 4.801908 0.000000 39 H 3.104052 4.639254 2.387842 0.000000 40 H 4.960541 6.192838 5.999590 4.952950 0.000000 41 H 4.473538 6.240568 4.724705 2.500611 4.299698 42 H 6.162539 6.978821 4.552289 5.275180 4.177123 43 H 6.856771 5.698230 6.559150 8.254741 9.361438 44 H 7.136286 8.290829 3.751837 4.565412 6.644436 45 H 8.031277 6.813742 7.362308 9.210990 11.165105 46 H 5.407505 4.681458 4.687167 6.078934 9.574621 47 H 9.740698 8.542524 8.813425 10.690438 13.293836 48 H 7.737329 6.977522 6.755387 8.162064 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042022 0.000000 43 H 10.422132 7.509674 0.000000 44 H 5.473250 4.164447 9.284215 0.000000 45 H 11.576959 9.168724 2.217595 10.168284 0.000000 46 H 8.515172 8.369240 4.798170 8.110259 4.296964 47 H 13.152765 11.223702 4.673012 11.555611 2.455545 48 H 10.572269 10.600302 6.336224 9.806973 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935857 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4831077768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1628 1464. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2423 762. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000583 -0.000004472 -0.000002301 2 9 -0.000000427 -0.000003160 -0.000002613 3 9 0.000000464 0.000002271 -0.000003302 4 8 0.000000268 0.000002020 0.000000654 5 7 -0.000000382 -0.000001604 0.000003085 6 7 -0.000000126 -0.000000362 -0.000001188 7 7 -0.000000064 0.000000205 0.000004580 8 7 -0.000000436 -0.000001670 0.000005138 9 7 0.000000570 0.000003391 0.000003446 10 6 0.000000085 0.000000076 -0.000000400 11 6 0.000000073 -0.000000510 -0.000002559 12 6 -0.000000347 -0.000001946 0.000001310 13 6 0.000000145 0.000000643 -0.000001109 14 6 0.000000355 0.000001609 -0.000004143 15 6 -0.000000372 -0.000001515 -0.000001863 16 6 -0.000000202 -0.000001029 -0.000002134 17 6 0.000000480 0.000002923 -0.000001042 18 6 0.000000004 -0.000001643 -0.000000547 19 6 0.000000092 -0.000000470 -0.000002978 20 6 0.000000445 0.000003458 -0.000001698 21 6 -0.000000386 -0.000002808 0.000003446 22 6 -0.000000574 -0.000004035 -0.000001078 23 6 0.000000308 0.000001725 -0.000002524 24 6 0.000000045 -0.000000637 0.000000361 25 6 -0.000000106 0.000000179 0.000005609 26 6 -0.000000362 -0.000001988 0.000000638 27 6 0.000000199 0.000001725 0.000000682 28 6 -0.000000309 -0.000001008 0.000001668 29 6 0.000000433 0.000002805 0.000001346 30 6 0.000000326 0.000001461 0.000001969 31 6 -0.000000016 0.000002411 0.000002913 32 1 -0.000000162 -0.000001821 -0.000003633 33 1 -0.000000404 -0.000002109 0.000002084 34 1 -0.000000532 -0.000003587 0.000000356 35 1 0.000000528 0.000002961 -0.000003248 36 1 0.000000458 0.000002318 -0.000004712 37 1 0.000000316 0.000001167 -0.000005756 38 1 0.000000259 0.000002116 0.000002219 39 1 0.000000671 0.000004232 -0.000000266 40 1 -0.000000154 -0.000001825 -0.000003712 41 1 0.000000820 0.000005220 -0.000001483 42 1 -0.000000693 -0.000004244 0.000002457 43 1 -0.000000796 -0.000005460 -0.000000866 44 1 0.000000017 0.000001429 0.000006978 45 1 -0.000000583 -0.000003857 0.000000459 46 1 0.000000380 0.000002797 0.000000127 47 1 -0.000000371 -0.000002036 0.000001984 48 1 0.000000647 0.000004657 0.000001646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006978 RMS 0.000002227 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 0.000000037 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 Trust test= 0.00D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00109 0.00219 0.00290 0.00487 0.00548 Eigenvalues --- 0.00564 0.00999 0.01328 0.01471 0.01480 Eigenvalues --- 0.01527 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02111 0.02119 0.02130 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02288 0.02358 Eigenvalues --- 0.02381 0.02472 0.02908 0.03918 0.04126 Eigenvalues --- 0.04728 0.04937 0.05100 0.05486 0.05635 Eigenvalues --- 0.05677 0.05916 0.06316 0.06483 0.07064 Eigenvalues --- 0.07869 0.08240 0.08283 0.09310 0.12354 Eigenvalues --- 0.14631 0.15726 0.15762 0.15991 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16013 0.16028 Eigenvalues --- 0.16068 0.16078 0.16157 0.16416 0.17388 Eigenvalues --- 0.17663 0.19457 0.19695 0.21240 0.21983 Eigenvalues --- 0.22594 0.23034 0.23409 0.23483 0.23854 Eigenvalues --- 0.24204 0.24329 0.24717 0.24952 0.25001 Eigenvalues --- 0.25154 0.25301 0.25814 0.26024 0.27159 Eigenvalues --- 0.27718 0.29030 0.29598 0.30512 0.31193 Eigenvalues --- 0.32323 0.33219 0.33860 0.34345 0.34413 Eigenvalues --- 0.34507 0.34545 0.34694 0.34835 0.35372 Eigenvalues --- 0.35388 0.35489 0.35517 0.35578 0.35657 Eigenvalues --- 0.35699 0.35832 0.36039 0.36154 0.36795 Eigenvalues --- 0.37094 0.41767 0.42010 0.42519 0.43306 Eigenvalues --- 0.43457 0.44208 0.45256 0.45392 0.45947 Eigenvalues --- 0.46780 0.47032 0.47301 0.47425 0.47779 Eigenvalues --- 0.47926 0.48328 0.49748 0.50556 0.51267 Eigenvalues --- 0.52228 0.53669 0.54562 0.55627 0.59255 Eigenvalues --- 0.62904 0.63169 1.22844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-7.97113881D-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= 1.09329568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000509 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92150 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63916 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 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-0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D108 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D112 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D113 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D114 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D120 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 -0.00000 0.00000 -0.00000 -0.00000 -0.00073 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=-6.470992D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463332 2.590223 2 9 0 -3.559236 -1.032241 1.725580 3 9 0 -6.951385 -0.992168 -1.509287 4 8 0 -0.808943 0.390011 -1.203142 5 7 0 -2.248181 1.997368 0.860093 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025976 2.787794 -0.225279 8 7 0 -3.928462 3.412569 0.843224 9 7 0 8.788624 0.601332 -1.730258 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081703 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816878 0.439991 17 6 0 -3.441783 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130731 20 6 0 -4.769497 -0.370993 -2.151257 21 6 0 -3.388889 2.375585 1.466478 22 6 0 2.413390 -1.098334 2.367220 23 6 0 -5.663614 -0.796057 -1.180323 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179610 26 6 0 5.137468 -0.439739 1.264466 27 6 0 4.124790 -0.398464 -0.927107 28 6 0 6.368048 -0.137395 0.709300 29 6 0 5.351212 -0.096010 -1.494299 30 6 0 6.486147 0.037159 -0.679483 31 6 0 7.750336 0.347188 -1.256326 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378955 1.148512 1.184841 34 1 0 -1.743001 0.371847 2.017645 35 1 0 -0.114834 -1.967037 -1.734305 36 1 0 -1.749477 -2.572389 -1.408165 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327940 -1.271246 39 1 0 -2.720118 0.155200 -2.527648 40 1 0 -5.976211 -1.355165 0.885322 41 1 0 -5.111553 -0.201555 -3.165475 42 1 0 -3.769936 1.876584 2.347006 43 1 0 3.086805 -1.061549 3.211687 44 1 0 -3.185820 4.400341 -0.913681 45 1 0 5.065972 -0.571319 2.339736 46 1 0 3.243803 -0.501673 -1.551119 47 1 0 7.244012 -0.034491 1.340907 48 1 0 5.441027 0.039108 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055693 2.985288 0.000000 6 N 2.573682 5.379542 8.719003 3.124943 4.937533 7 N 5.808852 4.555152 6.340067 2.861250 1.360949 8 N 6.984107 4.546561 5.837301 4.801549 2.196913 9 N 9.350947 12.925983 15.822009 9.614354 11.422342 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376087 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983346 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285948 9.968467 4.345193 5.724410 19 C 6.526275 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760773 3.421904 5.734834 4.210166 1.346093 22 C 1.710956 6.007357 10.135955 5.034490 5.795260 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673167 11.129760 5.174543 6.764822 25 C 6.932887 5.048413 6.174840 4.066598 2.089484 26 C 4.689985 8.729052 12.415283 6.491331 7.787863 27 C 4.984894 8.153691 11.107343 5.003959 7.039094 28 C 6.064859 10.019209 13.529969 7.446126 8.878026 29 C 6.297766 9.520516 12.335202 6.186153 8.226552 30 C 6.765227 10.384492 13.502420 7.322367 9.083017 31 C 8.184376 11.777140 14.764771 8.559552 10.352423 32 H 2.793324 2.390134 6.095945 3.302432 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909373 2.513880 5.196015 36 H 4.847509 3.932892 5.437570 3.114875 5.126049 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100158 4.559107 6.333983 0.973964 2.529178 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946317 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630736 2.981916 5.763883 4.856020 2.131017 43 H 2.444739 6.810231 11.093136 6.064207 6.583999 44 H 7.886949 6.051288 6.604043 4.670769 3.130451 45 H 4.407689 8.659322 12.625726 6.927537 7.892042 46 H 4.925533 7.569650 10.207066 4.164245 6.497772 47 H 6.759200 10.856042 14.510343 8.455914 9.719123 48 H 7.127218 10.028923 12.480156 6.406679 8.643152 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619681 11.135581 13.275924 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591470 1.545994 13 C 4.679385 3.327900 4.134500 11.881995 1.529523 14 C 2.976087 5.405381 6.876974 10.040333 2.541309 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134707 4.248639 12.988958 2.566929 17 C 5.484114 3.634068 4.472935 12.254992 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426150 19 C 6.871680 5.021773 4.692795 14.276932 3.859007 20 C 6.819274 4.605892 4.897918 13.599460 3.841158 21 C 6.169118 2.211219 1.324735 12.714516 3.513283 22 C 2.318429 6.444456 7.930316 7.766711 4.747157 23 C 7.395596 5.195046 4.981769 14.530049 4.325591 24 C 2.451993 6.931052 8.879272 5.400050 5.563462 25 C 6.589833 1.328040 1.355423 12.326841 4.068480 26 C 3.742156 7.996952 9.859453 4.835612 6.806833 27 C 2.835486 6.962523 9.083662 4.836941 5.711502 28 C 4.878230 8.938110 10.892122 3.515160 7.933165 29 C 4.220057 8.021822 10.192472 3.515362 7.011797 30 C 5.078022 8.957038 11.053331 2.593033 8.031029 31 C 6.468525 10.128964 12.255571 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635441 2.160940 34 H 4.053849 3.308714 3.924474 11.180992 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022579 5.496111 6.755476 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844709 2.038048 4.126839 9.888476 1.933413 39 H 5.241818 3.565569 4.840798 11.544956 2.714131 40 H 7.613263 5.831115 5.189059 15.121822 4.720515 41 H 7.551186 5.205933 5.525510 13.997121 4.713092 42 H 6.470544 3.238572 2.155399 13.265285 3.897933 43 H 3.361379 7.264345 8.651089 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589146 4.909543 45 H 4.100724 8.255826 9.950415 5.638980 7.042295 46 H 2.457602 6.352088 8.514433 5.656302 4.991692 47 H 5.844515 9.815850 11.702739 3.496020 8.886748 48 H 4.851997 8.294296 10.526045 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894904 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931254 5.629301 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681896 8.310134 6.608632 4.722099 27 C 5.223539 6.024158 7.124954 5.282937 4.129372 28 C 7.354531 7.856883 9.433624 7.668509 5.972019 29 C 6.587099 7.303739 8.403613 6.555107 5.513702 30 C 7.547082 8.138801 9.484078 7.653672 6.311991 31 C 8.918645 9.476170 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641997 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585315 4.907082 40 H 5.174514 5.056616 3.427929 5.639416 6.491372 41 H 5.617772 5.720846 3.426245 5.351355 7.005324 42 H 4.940577 2.866759 3.709312 6.205279 5.546318 43 H 4.943032 5.331659 7.141330 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753944 8.535220 6.950274 4.843799 46 H 4.576507 5.518795 6.321876 4.472743 3.728925 47 H 8.292500 8.711052 10.397974 8.663969 6.866719 48 H 7.056636 7.811198 8.691443 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398248 4.132818 6.915237 4.112020 4.747397 22 C 6.644242 7.238613 1.376670 8.005042 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147340 25 C 4.561355 4.133157 7.410139 5.151625 4.764446 26 C 9.121610 9.109676 2.503675 10.488017 10.479496 27 C 8.189524 7.618625 2.481668 9.477545 8.978175 28 C 10.332905 10.122517 3.772718 11.688857 11.501403 29 C 9.516757 8.798196 3.758763 10.787560 10.145736 30 C 10.519778 9.991709 4.270894 11.834503 11.358795 31 C 11.868972 11.216735 5.694624 13.168425 12.572307 32 H 2.771007 3.854334 4.307780 4.000757 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202042 4.712420 4.239625 5.204924 35 H 4.546919 3.780460 4.080558 5.564569 4.938329 36 H 3.360267 2.960921 5.333394 4.143557 3.810360 37 H 4.562564 4.593470 4.286897 5.526246 5.547662 38 H 3.975308 2.859803 4.931767 5.023495 4.171706 39 H 3.352227 1.084794 6.559274 3.870277 2.149071 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304544 4.625574 7.149604 3.949611 5.126899 43 H 7.556700 8.270395 2.221127 8.909116 9.537270 44 H 5.442338 4.662470 8.145649 5.907557 5.177380 45 H 9.206431 9.464175 2.733837 10.581694 10.814139 46 H 7.460305 6.697841 2.672942 8.696705 8.036804 47 H 11.246463 11.135027 4.648315 12.614024 12.515305 48 H 9.887339 8.919509 4.628504 11.099325 10.227212 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015676 2.532543 9.799259 0.000000 25 C 2.087027 7.661841 5.218808 8.234158 0.000000 26 C 8.981404 3.011713 11.080041 1.404342 9.261851 27 C 8.359423 3.777738 9.799747 1.403848 8.266757 28 C 10.103772 4.394477 12.196942 2.426249 10.189300 29 C 9.553237 4.954471 11.041514 2.426297 9.290093 30 C 10.372546 5.211439 12.188592 2.807018 10.209946 31 C 11.645188 6.610796 13.462795 4.230760 11.347716 32 H 4.770002 4.221318 4.859739 5.680580 5.927199 33 H 3.262626 3.774060 6.107616 4.757476 3.892978 34 H 2.650980 4.422581 5.192514 6.020993 4.134867 35 H 6.310532 4.895821 5.697986 4.861719 6.502511 36 H 5.952620 5.809977 4.304385 6.361606 6.444821 37 H 6.866544 4.715935 5.935544 5.297396 7.529010 38 H 3.742339 5.586285 5.068581 5.674462 3.229594 39 H 4.618485 7.203054 3.374069 7.385818 4.196533 40 H 4.577169 8.523344 2.162685 10.010632 5.859956 41 H 5.573528 9.382947 2.144536 9.808627 5.262128 42 H 1.081447 6.861783 4.813634 8.359140 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438116 44 H 3.131458 8.505933 5.763082 8.844125 1.080972 45 H 8.996193 2.704569 11.294482 2.164001 9.484773 46 H 7.834354 4.049564 8.919990 2.147520 7.655900 47 H 10.903340 5.051731 13.173587 3.409847 11.039524 48 H 9.984787 5.899787 11.222014 3.410148 9.529525 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741063 5.209336 6.884893 6.446816 7.200030 34 H 6.968989 6.610289 8.231660 7.929722 8.666337 35 H 6.237943 4.591993 7.165651 5.782387 6.978710 36 H 7.689029 6.282068 8.735392 7.520615 8.669845 37 H 6.525644 5.380225 7.588824 6.625052 7.640022 38 H 6.927718 5.477788 7.828269 6.573599 7.680972 39 H 8.745041 7.051315 9.651850 8.141086 9.390685 40 H 11.157760 10.306813 12.405430 11.642962 12.637150 41 H 11.167969 9.505740 12.116074 10.595915 11.863549 42 H 9.267097 8.844340 10.465033 10.091683 10.850362 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871566 8.744926 10.700539 9.666189 10.613160 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525655 3.316514 0.000000 34 H 10.042060 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555719 3.492005 3.459659 39 H 10.549101 4.303485 4.500032 4.654179 3.452650 40 H 13.996527 4.535661 6.139005 4.710074 6.449230 41 H 13.014383 5.802453 6.568517 6.208113 5.489296 42 H 12.167158 4.674466 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583009 5.177585 5.960976 44 H 11.668118 6.869326 4.780866 5.186826 7.116732 45 H 4.580516 6.830771 5.825704 6.881527 6.736957 46 H 4.595249 5.571590 4.830421 6.194137 3.668963 47 H 2.673512 8.947458 7.715794 9.021613 8.206356 48 H 2.673172 8.046935 7.012827 8.528805 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801907 0.000000 39 H 3.104050 4.639254 2.387842 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724706 2.500612 4.299698 42 H 6.162541 6.978822 4.552289 5.275180 4.177124 43 H 6.856770 5.698229 6.559155 8.254744 9.361434 44 H 7.136285 8.290828 3.751837 4.565412 6.644437 45 H 8.031276 6.813738 7.362316 9.210996 11.165104 46 H 5.407508 4.681465 4.687160 6.078935 9.574620 47 H 9.740697 8.542521 8.813431 10.690444 13.293835 48 H 7.737332 6.977528 6.755383 8.162066 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509673 0.000000 44 H 5.473250 4.164447 9.284220 0.000000 45 H 11.576963 9.168726 2.217595 10.168294 0.000000 46 H 8.515174 8.369230 4.798170 8.110248 4.296964 47 H 13.152771 11.223702 4.673011 11.555618 2.455545 48 H 10.572273 10.600292 6.336224 9.806963 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4830884038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3048 1952. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1461 487. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 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 -0.000000603 -0.000004457 -0.000002238 2 9 -0.000000411 -0.000003168 -0.000002563 3 9 0.000000465 0.000002277 -0.000003305 4 8 0.000000288 0.000002011 0.000000664 5 7 -0.000000352 -0.000001560 0.000003043 6 7 -0.000000148 -0.000000284 -0.000001246 7 7 -0.000000094 0.000000202 0.000004569 8 7 -0.000000459 -0.000001638 0.000005151 9 7 0.000000447 0.000003362 0.000003487 10 6 0.000000071 0.000000109 -0.000000444 11 6 0.000000109 -0.000000493 -0.000002552 12 6 -0.000000321 -0.000001945 0.000001273 13 6 0.000000150 0.000000645 -0.000001161 14 6 0.000000356 0.000001612 -0.000004163 15 6 -0.000000256 -0.000001558 -0.000001859 16 6 -0.000000185 -0.000001009 -0.000002137 17 6 0.000000453 0.000002924 -0.000001049 18 6 -0.000000061 -0.000001711 -0.000000553 19 6 0.000000055 -0.000000470 -0.000002994 20 6 0.000000488 0.000003458 -0.000001680 21 6 -0.000000408 -0.000002805 0.000003427 22 6 -0.000000631 -0.000004038 -0.000001081 23 6 0.000000307 0.000001724 -0.000002566 24 6 -0.000000039 -0.000000649 0.000000309 25 6 -0.000000060 0.000000132 0.000005617 26 6 -0.000000336 -0.000001999 0.000000699 27 6 0.000000185 0.000001751 0.000000600 28 6 -0.000000277 -0.000001012 0.000001674 29 6 0.000000386 0.000002806 0.000001358 30 6 0.000000236 0.000001438 0.000001965 31 6 0.000000262 0.000002478 0.000002821 32 1 -0.000000180 -0.000001832 -0.000003608 33 1 -0.000000386 -0.000002122 0.000002093 34 1 -0.000000549 -0.000003610 0.000000393 35 1 0.000000522 0.000002958 -0.000003236 36 1 0.000000458 0.000002322 -0.000004706 37 1 0.000000316 0.000001162 -0.000005753 38 1 0.000000253 0.000002119 0.000002221 39 1 0.000000656 0.000004227 -0.000000239 40 1 -0.000000166 -0.000001832 -0.000003693 41 1 0.000000828 0.000005218 -0.000001464 42 1 -0.000000716 -0.000004263 0.000002478 43 1 -0.000000795 -0.000005453 -0.000000846 44 1 0.000000018 0.000001417 0.000007001 45 1 -0.000000582 -0.000003851 0.000000498 46 1 0.000000403 0.000002789 0.000000143 47 1 -0.000000344 -0.000002027 0.000001998 48 1 0.000000648 0.000004648 0.000001651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007001 RMS 0.000002227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000022 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 Trust test= 0.00D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00109 0.00219 0.00290 0.00487 0.00548 Eigenvalues --- 0.00564 0.00999 0.01328 0.01471 0.01480 Eigenvalues --- 0.01527 0.01807 0.01909 0.02034 0.02043 Eigenvalues --- 0.02111 0.02119 0.02130 0.02157 0.02171 Eigenvalues --- 0.02177 0.02196 0.02208 0.02213 0.02229 Eigenvalues --- 0.02240 0.02258 0.02269 0.02288 0.02358 Eigenvalues --- 0.02381 0.02472 0.02908 0.03918 0.04126 Eigenvalues --- 0.04728 0.04937 0.05100 0.05486 0.05635 Eigenvalues --- 0.05677 0.05916 0.06316 0.06483 0.07064 Eigenvalues --- 0.07869 0.08240 0.08283 0.09310 0.12354 Eigenvalues --- 0.14631 0.15726 0.15762 0.15991 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16013 0.16028 Eigenvalues --- 0.16068 0.16078 0.16157 0.16416 0.17388 Eigenvalues --- 0.17663 0.19457 0.19695 0.21240 0.21983 Eigenvalues --- 0.22594 0.23034 0.23409 0.23483 0.23854 Eigenvalues --- 0.24204 0.24329 0.24717 0.24952 0.25001 Eigenvalues --- 0.25154 0.25301 0.25814 0.26024 0.27159 Eigenvalues --- 0.27718 0.29030 0.29598 0.30512 0.31193 Eigenvalues --- 0.32323 0.33219 0.33860 0.34345 0.34413 Eigenvalues --- 0.34507 0.34545 0.34694 0.34835 0.35372 Eigenvalues --- 0.35388 0.35489 0.35517 0.35578 0.35657 Eigenvalues --- 0.35699 0.35832 0.36039 0.36154 0.36795 Eigenvalues --- 0.37094 0.41767 0.42010 0.42519 0.43306 Eigenvalues --- 0.43457 0.44208 0.45256 0.45392 0.45947 Eigenvalues --- 0.46780 0.47032 0.47301 0.47425 0.47779 Eigenvalues --- 0.47926 0.48328 0.49748 0.50556 0.51267 Eigenvalues --- 0.52228 0.53669 0.54562 0.55627 0.59255 Eigenvalues --- 0.62904 0.63169 1.22844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.30772080D-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= 1.09329568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000137 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 3.31933 -0.00000 0.00000 -0.00000 -0.00000 3.31933 R2 3.23324 -0.00000 0.00000 -0.00000 -0.00000 3.23324 R3 2.56566 -0.00000 0.00000 -0.00000 -0.00000 2.56566 R4 2.53887 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R5 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57182 R8 2.73729 -0.00000 0.00000 -0.00000 -0.00000 2.73729 R9 2.54375 -0.00000 0.00000 -0.00000 -0.00000 2.54375 R10 2.45808 -0.00000 0.00000 0.00000 0.00000 2.45808 R11 2.60349 0.00000 0.00000 0.00000 0.00000 2.60349 R12 2.50963 -0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 0.00000 0.00000 0.00000 0.00000 2.50339 R14 2.56138 0.00000 0.00000 0.00000 0.00000 2.56138 R15 2.20964 0.00000 0.00000 0.00000 0.00000 2.20964 R16 2.94500 0.00000 0.00000 -0.00000 -0.00000 2.94500 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92150 R18 2.89038 0.00000 0.00000 0.00000 0.00000 2.89038 R19 2.88152 0.00000 0.00000 0.00000 0.00000 2.88152 R20 2.83692 -0.00000 0.00000 -0.00000 -0.00000 2.83692 R21 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R22 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06705 R23 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R24 2.63609 0.00000 0.00000 0.00000 0.00000 2.63609 R25 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R26 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R29 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R30 2.62866 0.00000 0.00000 0.00000 0.00000 2.62866 R31 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R32 2.60153 -0.00000 0.00000 -0.00000 -0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 -0.00000 0.00000 -0.00000 -0.00000 2.62191 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62042 -0.00000 0.00000 -0.00000 -0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 -0.00000 0.00000 -0.00000 -0.00000 2.04227 R40 2.65382 -0.00000 0.00000 -0.00000 -0.00000 2.65382 R41 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R42 2.04274 0.00000 0.00000 0.00000 0.00000 2.04274 R43 2.61435 -0.00000 0.00000 -0.00000 -0.00000 2.61435 R44 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R45 2.61664 0.00000 0.00000 0.00000 0.00000 2.61664 R46 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R47 2.65447 0.00000 0.00000 0.00000 0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 0.00000 0.00000 0.00000 0.00000 2.65218 R50 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R51 2.69048 0.00000 0.00000 0.00000 0.00000 2.69048 A1 1.55734 0.00000 0.00000 0.00000 0.00000 1.55734 A2 1.86503 0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A4 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A5 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 A6 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 -0.00000 0.00000 -0.00000 -0.00000 1.78506 A9 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A10 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A11 1.93340 -0.00000 0.00000 -0.00000 -0.00000 1.93340 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A15 1.93759 -0.00000 0.00000 -0.00000 -0.00000 1.93759 A16 1.95743 -0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A19 1.90779 -0.00000 0.00000 -0.00000 -0.00000 1.90779 A20 1.87882 0.00000 0.00000 0.00000 0.00000 1.87882 A21 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A22 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A23 1.87597 -0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89678 -0.00000 0.00000 0.00000 0.00000 1.89678 A25 1.95712 -0.00000 0.00000 -0.00000 -0.00000 1.95712 A26 1.89985 0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 0.00000 0.00000 0.00000 0.00000 2.14108 A28 2.11251 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 -0.00000 0.00000 -0.00000 -0.00000 2.02955 A30 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A33 1.89519 -0.00000 0.00000 -0.00000 -0.00000 1.89519 A34 1.89208 -0.00000 0.00000 -0.00000 -0.00000 1.89208 A35 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A36 1.98678 0.00000 0.00000 0.00000 0.00000 1.98678 A37 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A38 2.18488 -0.00000 0.00000 -0.00000 -0.00000 2.18488 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A40 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A41 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A42 2.13349 -0.00000 0.00000 -0.00000 -0.00000 2.13349 A43 2.05612 0.00000 0.00000 -0.00000 -0.00000 2.05612 A44 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A45 2.00094 -0.00000 0.00000 -0.00000 -0.00000 2.00094 A46 2.08128 -0.00000 0.00000 -0.00000 -0.00000 2.08128 A47 2.20096 0.00000 0.00000 0.00000 0.00000 2.20096 A48 2.04563 0.00000 0.00000 0.00000 0.00000 2.04563 A49 2.11310 -0.00000 0.00000 -0.00000 -0.00000 2.11310 A50 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A51 2.06670 -0.00000 0.00000 -0.00000 -0.00000 2.06670 A52 2.12242 -0.00000 0.00000 -0.00000 -0.00000 2.12242 A53 2.09407 0.00000 0.00000 0.00000 0.00000 2.09407 A54 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 0.00000 0.00000 0.00000 0.00000 2.13616 A56 2.21523 -0.00000 0.00000 -0.00000 -0.00000 2.21523 A57 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A58 2.10452 -0.00000 0.00000 -0.00000 -0.00000 2.10452 A59 2.25044 -0.00000 0.00000 -0.00000 -0.00000 2.25044 A60 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 A61 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 A62 2.13043 0.00000 0.00000 0.00000 0.00000 2.13043 A63 2.12186 -0.00000 0.00000 -0.00000 -0.00000 2.12186 A64 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A65 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A66 2.01609 -0.00000 0.00000 0.00000 0.00000 2.01609 A67 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A68 2.15176 -0.00000 0.00000 -0.00000 -0.00000 2.15176 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A71 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A72 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A73 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 A74 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A75 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A76 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A77 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A78 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A79 2.10081 0.00000 0.00000 -0.00000 -0.00000 2.10081 A80 2.08896 0.00000 0.00000 0.00000 0.00000 2.08896 A81 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A84 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 A85 3.14211 -0.00000 0.00000 -0.00000 -0.00000 3.14211 D1 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D2 -3.12824 0.00000 0.00000 0.00000 0.00000 -3.12823 D3 -0.00655 0.00000 0.00000 0.00000 0.00000 -0.00655 D4 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 D5 -2.87460 -0.00000 0.00000 -0.00000 -0.00000 -2.87460 D6 -0.79951 -0.00000 0.00000 -0.00000 -0.00000 -0.79951 D7 1.32431 -0.00000 0.00000 -0.00000 -0.00000 1.32431 D8 3.00384 0.00000 0.00000 0.00000 0.00000 3.00384 D9 0.01639 0.00000 0.00000 0.00000 0.00000 0.01639 D10 -1.03696 -0.00000 0.00000 -0.00000 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D47 1.25236 0.00000 0.00000 0.00000 0.00000 1.25236 D48 -3.05223 0.00000 0.00000 0.00000 0.00000 -3.05223 D49 0.07956 -0.00000 0.00000 0.00000 0.00000 0.07956 D50 1.17703 -0.00000 0.00000 0.00000 0.00000 1.17703 D51 -1.97438 -0.00000 0.00000 -0.00000 -0.00000 -1.97438 D52 -0.94644 0.00000 0.00000 0.00000 0.00000 -0.94644 D53 2.18535 0.00000 0.00000 0.00000 0.00000 2.18535 D54 1.11811 -0.00000 0.00000 -0.00000 -0.00000 1.11811 D55 -0.98015 0.00000 0.00000 -0.00000 -0.00000 -0.98015 D56 -3.07399 0.00000 0.00000 -0.00000 -0.00000 -3.07399 D57 -1.06576 0.00000 0.00000 -0.00000 -0.00000 -1.06576 D58 3.11916 0.00000 0.00000 -0.00000 -0.00000 3.11916 D59 1.02533 0.00000 0.00000 0.00000 0.00000 1.02533 D60 -3.13082 -0.00000 0.00000 -0.00000 -0.00000 -3.13082 D61 1.05410 -0.00000 0.00000 -0.00000 -0.00000 1.05410 D62 -1.03973 -0.00000 0.00000 -0.00000 -0.00000 -1.03973 D63 1.78193 -0.00000 0.00000 -0.00000 -0.00000 1.78193 D64 -1.35350 0.00000 0.00000 0.00000 0.00000 -1.35350 D65 -2.32867 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0.00000 3.13640 D84 -0.00530 -0.00000 0.00000 0.00000 0.00000 -0.00530 D85 0.00440 0.00000 0.00000 0.00000 0.00000 0.00440 D86 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D87 -3.13364 -0.00000 0.00000 -0.00000 -0.00000 -3.13364 D88 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D89 -3.13724 -0.00000 0.00000 -0.00000 -0.00000 -3.13724 D90 0.00403 -0.00000 0.00000 -0.00000 -0.00000 0.00403 D91 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D92 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D93 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D94 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D95 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D96 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D100 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D101 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D102 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D103 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D106 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D109 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D113 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D114 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D117 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D122 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.330635D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7565 -DE/DX = 0.0 ! ! R2 R(1,22) 1.711 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3577 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3435 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4114 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3609 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4485 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3461 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3008 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3777 -DE/DX = 0.0 ! ! R12 R(7,25) 1.328 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3247 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3554 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1693 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5584 -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) 1.5248 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5012 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0961 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0938 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0908 -DE/DX = 0.0 ! ! R24 R(13,16) 1.395 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3966 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0909 -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) 1.391 -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) 1.464 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3875 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3867 -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) 1.4043 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4038 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3835 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0856 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3847 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0845 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4047 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4035 -DE/DX = 0.0 ! ! R50 R(29,48) 1.085 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4237 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2289 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8585 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.7938 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5381 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9396 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8143 -DE/DX = 0.0 ! ! A7 A(5,7,25) 101.9759 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2765 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.824 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7834 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7755 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.162 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.6913 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5328 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0159 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1525 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9772 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.547 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.3081 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6482 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7458 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.879 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4854 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6774 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1346 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8536 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.675 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0382 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2846 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2992 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7282 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4357 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.5866 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.4083 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3125 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8339 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9808 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1845 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0296 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.175 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7913 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2401 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8072 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9517 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6455 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2483 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.1059 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2058 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0717 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7224 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4131 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6055 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9814 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.681 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.3931 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9233 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4752 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5803 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9408 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5062 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4289 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0648 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5737 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8299 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5964 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.5132 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.1982 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.2866 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9877 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1623 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8501 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.94 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7557 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3043 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9133 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3538 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7329 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9442 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3673 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.6885 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6183 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1514 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2303 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.007 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0299 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.45 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.2347 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3755 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.7381 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.7023 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -45.8088 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.8773 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1076 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9389 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.4135 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.022 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7837 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7092 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.8554 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0937 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.3311 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2111 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.324 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.2181 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3866 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.2826 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0882 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.8995 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2819 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2177 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0658 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5068 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4771 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.965 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -54.0473 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.172 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.6308 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.0409 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.8216 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.3756 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.0717 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.7089 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.5118 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.527 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.0297 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.4113 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.6941 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.7492 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.6324 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.3069 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.8636 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.7548 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.8796 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.5582 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.4386 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.1235 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.2268 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.2111 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0629 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1586 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1265 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.0637 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.7147 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.7469 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.383 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3955 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.5724 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 102.0972 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.5499 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4231 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.9298 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.0958 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.2571 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0327 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.273 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4302 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1898 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.432 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9266 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0403 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.6011 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.4713 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.3962 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2179 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6496 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0687 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9376 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.7026 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3037 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2519 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.5464 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5443 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2498 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -179.7508 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 0.2312 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 0.0369 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -179.9811 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9698 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0963 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1636 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7702 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8933 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.04 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1005 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9662 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.9158 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.0634 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.0664 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.9544 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.8978 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1306 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0847 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8869 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9751 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.9794 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0044 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0364 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.9653 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9349 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0635 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0496 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9418 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9752 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.0334 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0316 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9598 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9668 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0418 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756762 -1.463332 2.590223 2 9 0 -3.559236 -1.032241 1.725580 3 9 0 -6.951385 -0.992168 -1.509287 4 8 0 -0.808943 0.390011 -1.203142 5 7 0 -2.248181 1.997368 0.860093 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025976 2.787794 -0.225279 8 7 0 -3.928462 3.412569 0.843224 9 7 0 8.788624 0.601332 -1.730258 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081703 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816878 0.439991 17 6 0 -3.441783 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130731 20 6 0 -4.769497 -0.370993 -2.151257 21 6 0 -3.388889 2.375585 1.466478 22 6 0 2.413390 -1.098334 2.367220 23 6 0 -5.663614 -0.796057 -1.180323 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179610 26 6 0 5.137468 -0.439739 1.264466 27 6 0 4.124790 -0.398464 -0.927107 28 6 0 6.368048 -0.137395 0.709300 29 6 0 5.351212 -0.096010 -1.494299 30 6 0 6.486147 0.037159 -0.679483 31 6 0 7.750336 0.347188 -1.256326 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378955 1.148512 1.184841 34 1 0 -1.743001 0.371847 2.017645 35 1 0 -0.114834 -1.967037 -1.734305 36 1 0 -1.749477 -2.572389 -1.408165 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327940 -1.271246 39 1 0 -2.720118 0.155200 -2.527648 40 1 0 -5.976211 -1.355165 0.885322 41 1 0 -5.111553 -0.201555 -3.165475 42 1 0 -3.769936 1.876584 2.347006 43 1 0 3.086805 -1.061549 3.211687 44 1 0 -3.185820 4.400341 -0.913681 45 1 0 5.065972 -0.571319 2.339736 46 1 0 3.243803 -0.501673 -1.551119 47 1 0 7.244012 -0.034491 1.340907 48 1 0 5.441027 0.039108 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055693 2.985288 0.000000 6 N 2.573682 5.379542 8.719003 3.124943 4.937533 7 N 5.808852 4.555152 6.340067 2.861250 1.360949 8 N 6.984107 4.546561 5.837301 4.801549 2.196913 9 N 9.350947 12.925983 15.822009 9.614354 11.422342 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376087 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983346 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285948 9.968467 4.345193 5.724410 19 C 6.526275 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760773 3.421904 5.734834 4.210166 1.346093 22 C 1.710956 6.007357 10.135955 5.034490 5.795260 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673167 11.129760 5.174543 6.764822 25 C 6.932887 5.048413 6.174840 4.066598 2.089484 26 C 4.689985 8.729052 12.415283 6.491331 7.787863 27 C 4.984894 8.153691 11.107343 5.003959 7.039094 28 C 6.064859 10.019209 13.529969 7.446126 8.878026 29 C 6.297766 9.520516 12.335202 6.186153 8.226552 30 C 6.765227 10.384492 13.502420 7.322367 9.083017 31 C 8.184376 11.777140 14.764771 8.559552 10.352423 32 H 2.793324 2.390134 6.095945 3.302432 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909373 2.513880 5.196015 36 H 4.847509 3.932892 5.437570 3.114875 5.126049 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100158 4.559107 6.333983 0.973964 2.529178 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946317 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630736 2.981916 5.763883 4.856020 2.131017 43 H 2.444739 6.810231 11.093136 6.064207 6.583999 44 H 7.886949 6.051288 6.604043 4.670769 3.130451 45 H 4.407689 8.659322 12.625726 6.927537 7.892042 46 H 4.925533 7.569650 10.207066 4.164245 6.497772 47 H 6.759200 10.856042 14.510343 8.455914 9.719123 48 H 7.127218 10.028923 12.480156 6.406679 8.643152 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619681 11.135581 13.275924 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591470 1.545994 13 C 4.679385 3.327900 4.134500 11.881995 1.529523 14 C 2.976087 5.405381 6.876974 10.040333 2.541309 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134707 4.248639 12.988958 2.566929 17 C 5.484114 3.634068 4.472935 12.254992 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426150 19 C 6.871680 5.021773 4.692795 14.276932 3.859007 20 C 6.819274 4.605892 4.897918 13.599460 3.841158 21 C 6.169118 2.211219 1.324735 12.714516 3.513283 22 C 2.318429 6.444456 7.930316 7.766711 4.747157 23 C 7.395596 5.195046 4.981769 14.530049 4.325591 24 C 2.451993 6.931052 8.879272 5.400050 5.563462 25 C 6.589833 1.328040 1.355423 12.326841 4.068480 26 C 3.742156 7.996952 9.859453 4.835612 6.806833 27 C 2.835486 6.962523 9.083662 4.836941 5.711502 28 C 4.878230 8.938110 10.892122 3.515160 7.933165 29 C 4.220057 8.021822 10.192472 3.515362 7.011797 30 C 5.078022 8.957038 11.053331 2.593033 8.031029 31 C 6.468525 10.128964 12.255571 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635441 2.160940 34 H 4.053849 3.308714 3.924474 11.180992 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022579 5.496111 6.755476 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844709 2.038048 4.126839 9.888476 1.933413 39 H 5.241818 3.565569 4.840798 11.544956 2.714131 40 H 7.613263 5.831115 5.189059 15.121822 4.720515 41 H 7.551186 5.205933 5.525510 13.997121 4.713092 42 H 6.470544 3.238572 2.155399 13.265285 3.897933 43 H 3.361379 7.264345 8.651089 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589146 4.909543 45 H 4.100724 8.255826 9.950415 5.638980 7.042295 46 H 2.457602 6.352088 8.514433 5.656302 4.991692 47 H 5.844515 9.815850 11.702739 3.496020 8.886748 48 H 4.851997 8.294296 10.526045 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894904 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931254 5.629301 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681896 8.310134 6.608632 4.722099 27 C 5.223539 6.024158 7.124954 5.282937 4.129372 28 C 7.354531 7.856883 9.433624 7.668509 5.972019 29 C 6.587099 7.303739 8.403613 6.555107 5.513702 30 C 7.547082 8.138801 9.484078 7.653672 6.311991 31 C 8.918645 9.476170 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641997 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585315 4.907082 40 H 5.174514 5.056616 3.427929 5.639416 6.491372 41 H 5.617772 5.720846 3.426245 5.351355 7.005324 42 H 4.940577 2.866759 3.709312 6.205279 5.546318 43 H 4.943032 5.331659 7.141330 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753944 8.535220 6.950274 4.843799 46 H 4.576507 5.518795 6.321876 4.472743 3.728925 47 H 8.292500 8.711052 10.397974 8.663969 6.866719 48 H 7.056636 7.811198 8.691443 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398248 4.132818 6.915237 4.112020 4.747397 22 C 6.644242 7.238613 1.376670 8.005042 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147340 25 C 4.561355 4.133157 7.410139 5.151625 4.764446 26 C 9.121610 9.109676 2.503675 10.488017 10.479496 27 C 8.189524 7.618625 2.481668 9.477545 8.978175 28 C 10.332905 10.122517 3.772718 11.688857 11.501403 29 C 9.516757 8.798196 3.758763 10.787560 10.145736 30 C 10.519778 9.991709 4.270894 11.834503 11.358795 31 C 11.868972 11.216735 5.694624 13.168425 12.572307 32 H 2.771007 3.854334 4.307780 4.000757 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202042 4.712420 4.239625 5.204924 35 H 4.546919 3.780460 4.080558 5.564569 4.938329 36 H 3.360267 2.960921 5.333394 4.143557 3.810360 37 H 4.562564 4.593470 4.286897 5.526246 5.547662 38 H 3.975308 2.859803 4.931767 5.023495 4.171706 39 H 3.352227 1.084794 6.559274 3.870277 2.149071 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304544 4.625574 7.149604 3.949611 5.126899 43 H 7.556700 8.270395 2.221127 8.909116 9.537270 44 H 5.442338 4.662470 8.145649 5.907557 5.177380 45 H 9.206431 9.464175 2.733837 10.581694 10.814139 46 H 7.460305 6.697841 2.672942 8.696705 8.036804 47 H 11.246463 11.135027 4.648315 12.614024 12.515305 48 H 9.887339 8.919509 4.628504 11.099325 10.227212 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015676 2.532543 9.799259 0.000000 25 C 2.087027 7.661841 5.218808 8.234158 0.000000 26 C 8.981404 3.011713 11.080041 1.404342 9.261851 27 C 8.359423 3.777738 9.799747 1.403848 8.266757 28 C 10.103772 4.394477 12.196942 2.426249 10.189300 29 C 9.553237 4.954471 11.041514 2.426297 9.290093 30 C 10.372546 5.211439 12.188592 2.807018 10.209946 31 C 11.645188 6.610796 13.462795 4.230760 11.347716 32 H 4.770002 4.221318 4.859739 5.680580 5.927199 33 H 3.262626 3.774060 6.107616 4.757476 3.892978 34 H 2.650980 4.422581 5.192514 6.020993 4.134867 35 H 6.310532 4.895821 5.697986 4.861719 6.502511 36 H 5.952620 5.809977 4.304385 6.361606 6.444821 37 H 6.866544 4.715935 5.935544 5.297396 7.529010 38 H 3.742339 5.586285 5.068581 5.674462 3.229594 39 H 4.618485 7.203054 3.374069 7.385818 4.196533 40 H 4.577169 8.523344 2.162685 10.010632 5.859956 41 H 5.573528 9.382947 2.144536 9.808627 5.262128 42 H 1.081447 6.861783 4.813634 8.359140 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438116 44 H 3.131458 8.505933 5.763082 8.844125 1.080972 45 H 8.996193 2.704569 11.294482 2.164001 9.484773 46 H 7.834354 4.049564 8.919990 2.147520 7.655900 47 H 10.903340 5.051731 13.173587 3.409847 11.039524 48 H 9.984787 5.899787 11.222014 3.410148 9.529525 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741063 5.209336 6.884893 6.446816 7.200030 34 H 6.968989 6.610289 8.231660 7.929722 8.666337 35 H 6.237943 4.591993 7.165651 5.782387 6.978710 36 H 7.689029 6.282068 8.735392 7.520615 8.669845 37 H 6.525644 5.380225 7.588824 6.625052 7.640022 38 H 6.927718 5.477788 7.828269 6.573599 7.680972 39 H 8.745041 7.051315 9.651850 8.141086 9.390685 40 H 11.157760 10.306813 12.405430 11.642962 12.637150 41 H 11.167969 9.505740 12.116074 10.595915 11.863549 42 H 9.267097 8.844340 10.465033 10.091683 10.850362 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871566 8.744926 10.700539 9.666189 10.613160 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525655 3.316514 0.000000 34 H 10.042060 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555719 3.492005 3.459659 39 H 10.549101 4.303485 4.500032 4.654179 3.452650 40 H 13.996527 4.535661 6.139005 4.710074 6.449230 41 H 13.014383 5.802453 6.568517 6.208113 5.489296 42 H 12.167158 4.674466 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583009 5.177585 5.960976 44 H 11.668118 6.869326 4.780866 5.186826 7.116732 45 H 4.580516 6.830771 5.825704 6.881527 6.736957 46 H 4.595249 5.571590 4.830421 6.194137 3.668963 47 H 2.673512 8.947458 7.715794 9.021613 8.206356 48 H 2.673172 8.046935 7.012827 8.528805 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801907 0.000000 39 H 3.104050 4.639254 2.387842 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724706 2.500612 4.299698 42 H 6.162541 6.978822 4.552289 5.275180 4.177124 43 H 6.856770 5.698229 6.559155 8.254744 9.361434 44 H 7.136285 8.290828 3.751837 4.565412 6.644437 45 H 8.031276 6.813738 7.362316 9.210996 11.165104 46 H 5.407508 4.681465 4.687160 6.078935 9.574620 47 H 9.740697 8.542521 8.813431 10.690444 13.293835 48 H 7.737332 6.977528 6.755383 8.162066 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509673 0.000000 44 H 5.473250 4.164447 9.284220 0.000000 45 H 11.576963 9.168726 2.217595 10.168294 0.000000 46 H 8.515174 8.369230 4.798170 8.110248 4.296964 47 H 13.152771 11.223702 4.673011 11.555618 2.455545 48 H 10.572273 10.600292 6.336224 9.806963 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58542 -24.54848 -24.53829 -18.99411 -14.29253 Alpha occ. eigenvalues -- -14.23045 -14.20145 -14.19511 -14.19447 -10.16598 Alpha occ. eigenvalues -- -10.16262 -10.15374 -10.13892 -10.13879 -10.12418 Alpha occ. eigenvalues -- -10.12081 -10.11552 -10.11260 -10.11020 -10.10493 Alpha occ. eigenvalues -- -10.09975 -10.09804 -10.09260 -10.09150 -10.08735 Alpha occ. eigenvalues -- -10.08587 -10.08541 -10.08411 -10.08103 -10.07870 Alpha occ. eigenvalues -- -10.06017 -7.93949 -5.85086 -5.84683 -5.84295 Alpha occ. eigenvalues -- -1.21939 -1.21265 -1.05762 -1.01411 -0.94260 Alpha occ. eigenvalues -- -0.88565 -0.87049 -0.84678 -0.84309 -0.82229 Alpha occ. eigenvalues -- -0.79546 -0.77768 -0.76781 -0.74194 -0.73429 Alpha occ. eigenvalues -- -0.73386 -0.71309 -0.69750 -0.64240 -0.62812 Alpha occ. eigenvalues -- -0.60758 -0.60489 -0.60119 -0.59409 -0.57673 Alpha occ. eigenvalues -- -0.56702 -0.55614 -0.53175 -0.52635 -0.51248 Alpha occ. eigenvalues -- -0.51120 -0.50563 -0.48614 -0.48372 -0.46692 Alpha occ. eigenvalues -- -0.46380 -0.44912 -0.44384 -0.44013 -0.43301 Alpha occ. eigenvalues -- -0.42705 -0.42368 -0.41926 -0.41243 -0.40985 Alpha occ. eigenvalues -- -0.40494 -0.40249 -0.40030 -0.39693 -0.39168 Alpha occ. eigenvalues -- -0.38216 -0.37542 -0.37270 -0.36241 -0.35723 Alpha occ. eigenvalues -- -0.34688 -0.34369 -0.33983 -0.33484 -0.33222 Alpha occ. eigenvalues -- -0.33119 -0.32883 -0.32701 -0.32578 -0.31892 Alpha occ. eigenvalues -- -0.30565 -0.30019 -0.28209 -0.27968 -0.26382 Alpha occ. eigenvalues -- -0.26149 -0.26072 -0.25482 -0.25240 -0.24732 Alpha occ. eigenvalues -- -0.24397 -0.23019 -0.21269 Alpha virt. eigenvalues -- -0.08894 -0.05836 -0.04345 -0.04188 -0.03524 Alpha virt. eigenvalues -- -0.03183 -0.01228 0.00376 0.00581 0.01021 Alpha virt. eigenvalues -- 0.05720 0.06582 0.07641 0.07950 0.08913 Alpha virt. eigenvalues -- 0.10154 0.10655 0.10709 0.11339 0.11657 Alpha virt. eigenvalues -- 0.12519 0.12666 0.13389 0.13630 0.14476 Alpha virt. eigenvalues -- 0.14755 0.15008 0.15217 0.15507 0.16456 Alpha virt. eigenvalues -- 0.16918 0.17328 0.17970 0.18634 0.19207 Alpha virt. eigenvalues -- 0.19627 0.19921 0.20179 0.20941 0.21926 Alpha virt. eigenvalues -- 0.22721 0.23096 0.23823 0.24670 0.25266 Alpha virt. eigenvalues -- 0.27234 0.28464 0.28696 0.29365 0.30501 Alpha virt. eigenvalues -- 0.31544 0.31797 0.32242 0.33720 0.34764 Alpha virt. eigenvalues -- 0.36220 0.37054 0.37540 0.38296 0.39179 Alpha virt. eigenvalues -- 0.40467 0.41669 0.42834 0.43830 0.46590 Alpha virt. eigenvalues -- 0.47347 0.48509 0.49192 0.49686 0.50194 Alpha virt. eigenvalues -- 0.50415 0.50800 0.51027 0.51969 0.52569 Alpha virt. eigenvalues -- 0.52804 0.53411 0.54112 0.54347 0.55042 Alpha virt. eigenvalues -- 0.55233 0.55930 0.56595 0.57083 0.57157 Alpha virt. eigenvalues -- 0.57181 0.57624 0.57918 0.58432 0.59023 Alpha virt. eigenvalues -- 0.59439 0.59768 0.60557 0.60624 0.61637 Alpha virt. eigenvalues -- 0.62187 0.62892 0.63246 0.63854 0.64203 Alpha virt. eigenvalues -- 0.64264 0.64628 0.64798 0.65460 0.66232 Alpha virt. eigenvalues -- 0.67337 0.68513 0.69771 0.70417 0.71454 Alpha virt. eigenvalues -- 0.71596 0.71835 0.72684 0.73206 0.73544 Alpha virt. eigenvalues -- 0.74988 0.75572 0.76314 0.76674 0.76848 Alpha virt. eigenvalues -- 0.76944 0.77375 0.78616 0.78874 0.79341 Alpha virt. eigenvalues -- 0.80217 0.80489 0.80667 0.80995 0.81237 Alpha virt. eigenvalues -- 0.82001 0.82213 0.83208 0.83792 0.84426 Alpha virt. eigenvalues -- 0.84640 0.85110 0.85750 0.86046 0.86364 Alpha virt. eigenvalues -- 0.86736 0.87477 0.87895 0.88412 0.88950 Alpha virt. eigenvalues -- 0.90164 0.91761 0.91851 0.92861 0.93450 Alpha virt. eigenvalues -- 0.93747 0.95407 0.95555 0.95756 0.97504 Alpha virt. eigenvalues -- 0.97955 0.99294 0.99889 1.00579 1.01438 Alpha virt. eigenvalues -- 1.02522 1.03094 1.04643 1.06082 1.08096 Alpha virt. eigenvalues -- 1.08552 1.10363 1.10785 1.11892 1.12712 Alpha virt. eigenvalues -- 1.13966 1.14755 1.15565 1.16293 1.16869 Alpha virt. eigenvalues -- 1.17536 1.18250 1.19210 1.19959 1.20616 Alpha virt. eigenvalues -- 1.21051 1.22227 1.22943 1.23644 1.25201 Alpha virt. eigenvalues -- 1.26382 1.26863 1.28215 1.28853 1.30214 Alpha virt. eigenvalues -- 1.30524 1.30974 1.31378 1.32563 1.33079 Alpha virt. eigenvalues -- 1.33315 1.33927 1.34482 1.35255 1.35685 Alpha virt. eigenvalues -- 1.36142 1.36605 1.37197 1.38551 1.39722 Alpha virt. eigenvalues -- 1.40686 1.41241 1.41622 1.43033 1.44219 Alpha virt. eigenvalues -- 1.44781 1.46024 1.47475 1.48072 1.48517 Alpha virt. eigenvalues -- 1.49766 1.51063 1.52117 1.52944 1.54205 Alpha virt. eigenvalues -- 1.57330 1.57937 1.59272 1.60179 1.61697 Alpha virt. eigenvalues -- 1.62879 1.63746 1.65020 1.67687 1.69235 Alpha virt. eigenvalues -- 1.70591 1.71985 1.72805 1.73294 1.74279 Alpha virt. eigenvalues -- 1.74580 1.75029 1.75630 1.76847 1.78255 Alpha virt. eigenvalues -- 1.78539 1.78703 1.79017 1.79722 1.80802 Alpha virt. eigenvalues -- 1.80932 1.81335 1.82962 1.83936 1.84366 Alpha virt. eigenvalues -- 1.85401 1.85908 1.86295 1.87403 1.88396 Alpha virt. eigenvalues -- 1.89545 1.90050 1.90589 1.91211 1.91827 Alpha virt. eigenvalues -- 1.91913 1.92146 1.92666 1.93136 1.94693 Alpha virt. eigenvalues -- 1.95070 1.96464 1.96856 1.97090 1.97836 Alpha virt. eigenvalues -- 1.98869 1.99596 2.01561 2.02321 2.03224 Alpha virt. eigenvalues -- 2.04134 2.04295 2.04983 2.05193 2.06540 Alpha virt. eigenvalues -- 2.07834 2.08080 2.08842 2.09485 2.10356 Alpha virt. eigenvalues -- 2.11105 2.11398 2.13258 2.13837 2.14511 Alpha virt. eigenvalues -- 2.17717 2.18766 2.20377 2.21131 2.22363 Alpha virt. eigenvalues -- 2.23697 2.24155 2.24510 2.25833 2.26239 Alpha virt. eigenvalues -- 2.26671 2.27135 2.27873 2.28907 2.30240 Alpha virt. eigenvalues -- 2.30490 2.30878 2.31675 2.32750 2.33134 Alpha virt. eigenvalues -- 2.35064 2.35651 2.36549 2.37718 2.38489 Alpha virt. eigenvalues -- 2.39628 2.40290 2.41295 2.41655 2.42206 Alpha virt. eigenvalues -- 2.43021 2.45261 2.46557 2.47123 2.48299 Alpha virt. eigenvalues -- 2.48849 2.49289 2.49444 2.50412 2.51123 Alpha virt. eigenvalues -- 2.52127 2.53820 2.54963 2.55845 2.57362 Alpha virt. eigenvalues -- 2.57903 2.58162 2.59477 2.60053 2.60153 Alpha virt. eigenvalues -- 2.60972 2.61682 2.62023 2.62439 2.62986 Alpha virt. eigenvalues -- 2.63694 2.65934 2.66445 2.67539 2.67913 Alpha virt. eigenvalues -- 2.70037 2.70736 2.71055 2.71882 2.72918 Alpha virt. eigenvalues -- 2.74473 2.75866 2.77914 2.78376 2.79046 Alpha virt. eigenvalues -- 2.80906 2.81985 2.82155 2.83046 2.85174 Alpha virt. eigenvalues -- 2.85858 2.86365 2.87178 2.89723 2.92802 Alpha virt. eigenvalues -- 2.93290 2.95424 2.96056 2.97084 2.98014 Alpha virt. eigenvalues -- 3.00858 3.01787 3.05520 3.08445 3.09701 Alpha virt. eigenvalues -- 3.10742 3.11491 3.13149 3.15153 3.16833 Alpha virt. eigenvalues -- 3.17814 3.22907 3.23319 3.25018 3.25290 Alpha virt. eigenvalues -- 3.30961 3.31187 3.32259 3.35787 3.36905 Alpha virt. eigenvalues -- 3.41129 3.42152 3.44247 3.46813 3.47593 Alpha virt. eigenvalues -- 3.50689 3.51059 3.51690 3.52814 3.54875 Alpha virt. eigenvalues -- 3.57627 3.59092 3.62505 3.80605 3.86338 Alpha virt. eigenvalues -- 3.89832 4.03439 4.11618 4.14428 4.16129 Alpha virt. eigenvalues -- 4.17056 4.17654 4.21849 4.22876 4.23203 Alpha virt. eigenvalues -- 4.25015 4.27119 4.31207 4.36375 4.40958 Alpha virt. eigenvalues -- 4.43938 4.44875 4.49612 4.51286 4.52218 Alpha virt. eigenvalues -- 4.52642 4.56930 4.60441 4.68619 4.72810 Alpha virt. eigenvalues -- 4.72981 4.84679 4.95643 5.00355 5.35014 Alpha virt. eigenvalues -- 5.75181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.398167 -0.000069 -0.000000 0.000077 0.000091 -0.080437 2 F -0.000069 9.161593 -0.000001 0.000015 -0.001194 -0.000000 3 F -0.000000 -0.000001 9.136497 0.000000 -0.000000 -0.000000 4 O 0.000077 0.000015 0.000000 8.272272 -0.003649 0.002215 5 N 0.000091 -0.001194 -0.000000 -0.003649 6.767999 0.000004 6 N -0.080437 -0.000000 -0.000000 0.002215 0.000004 6.924079 7 N -0.000002 -0.000005 0.000000 -0.011805 0.253824 0.000001 8 N 0.000000 0.000016 -0.000000 -0.000011 -0.082298 0.000000 9 N -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C -0.003185 -0.000395 0.000000 0.210067 -0.040801 -0.002754 11 C -0.064900 -0.004827 -0.000000 -0.065690 0.003453 -0.061718 12 C 0.002861 -0.000197 -0.000000 -0.045125 0.230884 -0.001775 13 C -0.000266 -0.053328 0.000066 -0.052766 -0.011930 -0.000022 14 C 0.004105 0.000079 -0.000000 -0.001806 -0.000082 -0.004625 15 C 0.269981 -0.000009 0.000000 -0.000263 0.000408 0.435757 16 C -0.000033 0.241303 0.002949 0.002591 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C -0.000055 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000224 0.363778 0.004083 -0.000053 20 C 0.000002 -0.000058 -0.025085 0.003977 0.372979 0.000007 21 C 0.000000 0.000853 -0.000004 -0.000001 -0.000000 0.391393 22 C -0.000034 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.001961 -0.025373 -0.033120 0.000003 24 C -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000257 0.000024 -0.000000 0.000001 0.005880 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 -0.004520 -0.000185 -0.000016 0.000004 0.000000 -0.000006 33 H 0.000001 0.000153 -0.000017 -0.000000 -0.000000 -0.000078 34 H -0.000008 0.000130 -0.000031 -0.000002 -0.000000 0.000627 35 H -0.027337 -0.000155 0.000032 -0.000000 -0.000000 0.000000 36 H -0.026967 -0.000041 -0.000059 -0.000001 -0.000003 -0.000000 37 H 0.556485 0.000003 0.000006 0.000000 0.000000 0.000000 38 H 0.000003 0.345034 -0.001005 0.000000 0.000002 -0.000016 39 H 0.000006 -0.001005 0.518958 0.000013 -0.003808 0.000000 40 H 0.000000 0.000000 0.000013 0.488756 -0.000119 0.000015 41 H 0.000000 0.000002 -0.003808 -0.000119 0.506954 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000015 -0.000000 0.463781 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000001 -0.000003 -0.000000 -0.000000 -0.000092 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 -0.030413 -0.000000 -0.000021 0.000087 -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 0.000079 -0.000000 -0.000000 5 N 0.000000 0.004603 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003648 0.000000 -0.000012 0.014464 0.000001 -0.000004 7 N 0.000000 -0.046062 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.038674 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000726 0.000714 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 0.000018 -0.000000 -0.000000 15 C 0.002841 -0.000000 -0.000001 -0.000323 -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 -0.006843 0.000000 -0.008507 -0.008714 -0.000145 -0.000130 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 0.006196 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.364663 -0.000000 0.003780 0.000554 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004249 0.000000 -0.034456 -0.036495 0.001460 0.001564 25 C 0.000000 0.404522 0.000000 -0.000000 0.000000 0.000000 26 C 0.001659 -0.000000 0.371276 0.003728 -0.025227 0.000451 27 C -0.000190 -0.000000 0.003988 0.375427 0.000514 -0.025208 28 C 0.000080 -0.000000 -0.028700 0.000485 0.375687 0.003349 29 C 0.000001 -0.000000 0.000549 -0.031783 0.003253 0.376348 30 C -0.000001 0.000000 0.002479 0.002544 -0.036162 -0.036932 31 C 0.000000 0.000000 -0.000175 -0.000152 -0.003457 -0.003667 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 0.000006 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000164 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 -0.000003 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 -0.000092 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.465502 -0.000000 0.000463 -0.000006 0.000001 0.000000 44 H -0.000000 0.488934 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000463 -0.000000 0.541804 -0.000147 -0.003886 0.000017 46 H -0.000006 -0.000000 -0.000147 0.512788 0.000016 -0.003637 47 H 0.000001 -0.000000 -0.003886 0.000016 0.506540 -0.000140 48 H 0.000000 0.000000 0.000017 -0.003637 -0.000140 0.506719 Mulliken charges: 1 1 S 0.287124 2 F -0.333991 3 F -0.328245 4 O -0.614875 5 N -0.264692 6 N -0.481035 7 N -0.337051 8 N -0.513344 9 N -0.524207 10 C 0.294297 11 C -0.122648 12 C -0.107483 13 C -0.021971 14 C -0.378521 15 C 0.062182 16 C 0.382301 17 C -0.154539 18 C 0.291175 19 C -0.283432 20 C -0.217741 21 C 0.251546 22 C -0.407842 23 C 0.425005 24 C 0.066935 25 C 0.207484 26 C -0.162547 27 C -0.154183 28 C -0.138257 29 C -0.132603 30 C 0.058647 31 C 0.268851 32 H 0.140653 33 H 0.181265 34 H 0.165758 35 H 0.158211 36 H 0.132156 37 H 0.142064 38 H 0.358788 39 H 0.163206 40 H 0.195121 41 H 0.177340 42 H 0.201665 43 H 0.202883 44 H 0.180682 45 H 0.151550 46 H 0.170943 47 H 0.180819 48 H 0.180554 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.287124 2 F -0.333991 3 F -0.328245 4 O -0.256087 5 N -0.264692 6 N -0.481035 7 N -0.337051 8 N -0.513344 9 N -0.524207 10 C 0.294297 11 C 0.018005 12 C 0.239539 13 C -0.021971 14 C 0.053910 15 C 0.062182 16 C 0.382301 17 C 0.008668 18 C 0.291175 19 C -0.088310 20 C -0.040401 21 C 0.453211 22 C -0.204959 23 C 0.425005 24 C 0.066935 25 C 0.388166 26 C -0.010996 27 C 0.016760 28 C 0.042562 29 C 0.047951 30 C 0.058647 31 C 0.268851 Electronic spatial extent (au): = 17553.6663 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2807 Y= -2.7922 Z= 4.8895 Tot= 7.7194 Quadrupole moment (field-independent basis, Debye-Ang): XX= -255.9800 YY= -188.1878 ZZ= -166.8507 XY= -0.1984 XZ= 26.9186 YZ= -4.6715 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.3072 YY= 15.4851 ZZ= 36.8221 XY= -0.1984 XZ= 26.9186 YZ= -4.6715 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -655.1268 YYY= 25.0142 ZZZ= -39.2564 XYY= 9.7210 XXY= -106.3603 XXZ= 225.4561 XZZ= -27.7479 YZZ= 15.2479 YYZ= -38.4161 XYZ= 31.2049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26730.7720 YYYY= -2552.9661 ZZZZ= -2004.6182 XXXY= -60.2886 XXXZ= 1887.8967 YYYX= 529.6740 YYYZ= -32.1846 ZZZX= 110.1077 ZZZY= 59.6229 XXYY= -3827.4341 XXZZ= -3519.8143 YYZZ= -786.1320 XXYZ= 20.7529 YYXZ= 72.5086 ZZXY= 53.2295 N-N= 3.102483088404D+03 E-N=-1.040729525880D+04 KE= 1.783677231753D+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=chlorobenzene)\\gaussian input\\0,1\S,0.756 7618972,-1.4633323436,2.5902226531\F,-3.5592364865,-1.0322407137,1.725 579972\F,-6.9513849343,-0.992168411,-1.5092865381\O,-0.8089430934,0.39 00108051,-1.2031423776\N,-2.2481806271,1.9973675484,0.8600932959\N,1.5 98801296,-1.0260982585,0.197810308\N,-2.0259760653,2.7877941721,-0.225 2791588\N,-3.9284624737,3.4125694625,0.8432236194\N,8.7886243821,0.601 3315916,-1.7302581038\C,-1.5225830805,-0.148612858,-0.1110146389\C,-0. 8434227794,-1.50485121,0.2468329459\C,-1.4201939514,0.8296701767,1.081 7032043\C,-2.9863906725,-0.3879531356,-0.4844120896\C,-0.7586628689,-2 .4131640147,-0.9750099459\C,0.5149682842,-1.3141288563,0.8568379701\C, -3.9389731326,-0.8168776107,0.4399912653\C,-3.4417834262,-0.172457962, -1.7869603433\C,2.6869954254,-0.8979768969,1.0329720164\C,-5.272551411 8,-1.0268110398,0.1307307375\C,-4.7694969815,-0.3709934731,-2.15125704 58\C,-3.3888885218,2.3755852646,1.4664779848\C,2.4133900298,-1.0983342 509,2.3672202012\C,-5.6636138206,-0.7960568853,-1.1803225559\C,3.99499 79277,-0.5765263996,0.4593401751\C,-3.0627719555,3.616442179,-0.179609 6263\C,5.1374678399,-0.4397388077,1.264465702\C,4.1247896754,-0.398464 1246,-0.9271074134\C,6.3680483708,-0.1373950895,0.7092998886\C,5.35121 16318,-0.0960096002,-1.4942986181\C,6.4861471074,0.0371585854,-0.67948 2899\C,7.7503364712,0.3471877313,-1.2563261666\H,-1.48436778,-1.973051 1232,1.0027133335\H,-0.3789549782,1.1485118951,1.1848414285\H,-1.74300 1249,0.3718472058,2.0176454452\H,-0.1148340586,-1.9670368025,-1.734304 5424\H,-1.7494770727,-2.5723886841,-1.4081650826\H,-0.3443408254,-3.38 54099405,-0.6994150906\H,-1.0624312479,1.3279403046,-1.271246461\H,-2. 720118056,0.1552004202,-2.5276479306\H,-5.9762112194,-1.3551645908,0.8 853220882\H,-5.1115528806,-0.2015549747,-3.1654747646\H,-3.7699356289, 1.8765838369,2.3470056781\H,3.0868050707,-1.06154929,3.2116872793\H,-3 .1858202821,4.4003411393,-0.9136813134\H,5.0659719353,-0.5713189188,2. 3397358056\H,3.2438031527,-0.5016732477,-1.5511188146\H,7.2440121443,- 0.0344913476,1.3409074038\H,5.4410269199,0.0391075427,-2.5670608809\\V ersion=ES64L-G16RevA.03\HF=-1795.2867457\RMSD=3.486e-09\RMSF=2.227e-06 \Dipole=-2.0775818,-1.0985393,1.9236959\Quadrupole=-38.8891156,11.5127 598,27.3763558,-0.1474781,20.0132857,-3.473128\PG=C01 [X(C22H17F2N5O1S 1)]\\@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 21 hours 33 minutes 35.3 seconds. Elapsed time: 0 days 5 hours 23 minutes 53.6 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 13 12:13:54 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-55576.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7567618972,-1.4633323436,2.5902226531 F,0,-3.5592364865,-1.0322407137,1.725579972 F,0,-6.9513849343,-0.992168411,-1.5092865381 O,0,-0.8089430934,0.3900108051,-1.2031423776 N,0,-2.2481806271,1.9973675484,0.8600932959 N,0,1.598801296,-1.0260982585,0.197810308 N,0,-2.0259760653,2.7877941721,-0.2252791588 N,0,-3.9284624737,3.4125694625,0.8432236194 N,0,8.7886243821,0.6013315916,-1.7302581038 C,0,-1.5225830805,-0.148612858,-0.1110146389 C,0,-0.8434227794,-1.50485121,0.2468329459 C,0,-1.4201939514,0.8296701767,1.0817032043 C,0,-2.9863906725,-0.3879531356,-0.4844120896 C,0,-0.7586628689,-2.4131640147,-0.9750099459 C,0,0.5149682842,-1.3141288563,0.8568379701 C,0,-3.9389731326,-0.8168776107,0.4399912653 C,0,-3.4417834262,-0.172457962,-1.7869603433 C,0,2.6869954254,-0.8979768969,1.0329720164 C,0,-5.2725514118,-1.0268110398,0.1307307375 C,0,-4.7694969815,-0.3709934731,-2.1512570458 C,0,-3.3888885218,2.3755852646,1.4664779848 C,0,2.4133900298,-1.0983342509,2.3672202012 C,0,-5.6636138206,-0.7960568853,-1.1803225559 C,0,3.9949979277,-0.5765263996,0.4593401751 C,0,-3.0627719555,3.616442179,-0.1796096263 C,0,5.1374678399,-0.4397388077,1.264465702 C,0,4.1247896754,-0.3984641246,-0.9271074134 C,0,6.3680483708,-0.1373950895,0.7092998886 C,0,5.3512116318,-0.0960096002,-1.4942986181 C,0,6.4861471074,0.0371585854,-0.679482899 C,0,7.7503364712,0.3471877313,-1.2563261666 H,0,-1.48436778,-1.9730511232,1.0027133335 H,0,-0.3789549782,1.1485118951,1.1848414285 H,0,-1.743001249,0.3718472058,2.0176454452 H,0,-0.1148340586,-1.9670368025,-1.7343045424 H,0,-1.7494770727,-2.5723886841,-1.4081650826 H,0,-0.3443408254,-3.3854099405,-0.6994150906 H,0,-1.0624312479,1.3279403046,-1.271246461 H,0,-2.720118056,0.1552004202,-2.5276479306 H,0,-5.9762112194,-1.3551645908,0.8853220882 H,0,-5.1115528806,-0.2015549747,-3.1654747646 H,0,-3.7699356289,1.8765838369,2.3470056781 H,0,3.0868050707,-1.06154929,3.2116872793 H,0,-3.1858202821,4.4003411393,-0.9136813134 H,0,5.0659719353,-0.5713189188,2.3397358056 H,0,3.2438031527,-0.5016732477,-1.5511188146 H,0,7.2440121443,-0.0344913476,1.3409074038 H,0,5.4410269199,0.0391075427,-2.5670608809 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7565 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.711 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3577 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3435 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4114 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.974 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3609 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4485 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3461 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3008 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3777 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.328 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3247 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3554 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1693 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5584 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) 1.5248 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5012 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0961 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0938 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0908 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.395 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3966 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0909 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) 1.391 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) 1.464 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3875 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0828 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3867 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) 1.4043 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4038 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.081 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3835 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0856 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3847 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0845 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4047 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0848 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4035 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.085 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4237 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2289 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 106.8585 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.7938 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.5381 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.9396 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.8143 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 101.9759 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.2765 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 106.824 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.7834 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.7755 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.162 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.6913 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.5328 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.0159 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 112.1525 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 105.9772 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.547 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.3081 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.6482 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.7458 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.879 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.4854 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.6774 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 112.1346 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.8536 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.675 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 121.0382 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.2846 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.2992 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7282 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.4357 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.5866 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.4083 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.3125 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.8339 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.9808 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.1845 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.0296 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.175 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.7913 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2401 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.8072 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.9517 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.6455 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.2483 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.1059 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.2058 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0717 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7224 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4131 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.6055 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.9814 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.681 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.3931 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.9233 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4752 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.5803 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.9408 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5062 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4289 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0648 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5737 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.8299 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.5964 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 115.5132 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.1982 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.2866 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9877 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.1623 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.8501 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.94 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.7557 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.3043 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9133 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.3538 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.7329 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9442 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3673 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.6885 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6183 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1514 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.2303 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 180.007 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0299 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.45 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.2347 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3755 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) -179.7381 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -164.7023 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -45.8088 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 75.8773 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 172.1076 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.9389 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -59.4135 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.022 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 177.7837 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 109.7092 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -130.8554 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -13.0937 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.3311 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.2111 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -171.324 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 9.2181 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.3866 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.2826 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.0882 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) 179.8995 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.2819 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.2177 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 1.0658 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.5068 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4771 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) -179.965 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -54.0473 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 70.172 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -172.6308 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -172.0409 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -47.8216 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 69.3756 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.0717 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -169.7089 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -52.5118 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 73.527 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -46.0297 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.4113 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -169.6941 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 70.7492 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -49.6324 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -48.3069 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -167.8636 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 71.7548 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -174.8796 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 4.5582 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 67.4386 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -113.1235 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -54.2268 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 125.2111 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.0629 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.1586 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.1265 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.0637 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.7147 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.7469 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -179.383 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.3955 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.5724 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 102.0972 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -77.5499 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -133.4231 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 46.9298 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -14.0958 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 166.2571 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.0327 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.273 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.4302 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1898 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.432 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.9266 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.0403 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.6011 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.4713 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.3962 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.2179 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.6496 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0687 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9376 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.7026 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.3037 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.2519 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.5464 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.5443 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.2498 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -179.7508 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 0.2312 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 0.0369 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -179.9811 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.9698 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.0963 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1636 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.7702 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.8933 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.04 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1005 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9662 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) 179.9158 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) -0.0634 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) -0.0664 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) 179.9544 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) -179.8978 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.1306 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) 0.0847 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.8869 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) 0.0 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9751 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.9794 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) 0.0044 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.0364 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) 179.9653 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9349 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0635 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0496 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9418 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) -179.9752 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) 0.0334 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) -0.0316 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9598 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9668 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0418 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 0.756762 -1.463332 2.590223 2 9 0 -3.559236 -1.032241 1.725580 3 9 0 -6.951385 -0.992168 -1.509287 4 8 0 -0.808943 0.390011 -1.203142 5 7 0 -2.248181 1.997368 0.860093 6 7 0 1.598801 -1.026098 0.197810 7 7 0 -2.025976 2.787794 -0.225279 8 7 0 -3.928462 3.412569 0.843224 9 7 0 8.788624 0.601332 -1.730258 10 6 0 -1.522583 -0.148613 -0.111015 11 6 0 -0.843423 -1.504851 0.246833 12 6 0 -1.420194 0.829670 1.081703 13 6 0 -2.986391 -0.387953 -0.484412 14 6 0 -0.758663 -2.413164 -0.975010 15 6 0 0.514968 -1.314129 0.856838 16 6 0 -3.938973 -0.816878 0.439991 17 6 0 -3.441783 -0.172458 -1.786960 18 6 0 2.686995 -0.897977 1.032972 19 6 0 -5.272551 -1.026811 0.130731 20 6 0 -4.769497 -0.370993 -2.151257 21 6 0 -3.388889 2.375585 1.466478 22 6 0 2.413390 -1.098334 2.367220 23 6 0 -5.663614 -0.796057 -1.180323 24 6 0 3.994998 -0.576526 0.459340 25 6 0 -3.062772 3.616442 -0.179610 26 6 0 5.137468 -0.439739 1.264466 27 6 0 4.124790 -0.398464 -0.927107 28 6 0 6.368048 -0.137395 0.709300 29 6 0 5.351212 -0.096010 -1.494299 30 6 0 6.486147 0.037159 -0.679483 31 6 0 7.750336 0.347188 -1.256326 32 1 0 -1.484368 -1.973051 1.002713 33 1 0 -0.378955 1.148512 1.184841 34 1 0 -1.743001 0.371847 2.017645 35 1 0 -0.114834 -1.967037 -1.734305 36 1 0 -1.749477 -2.572389 -1.408165 37 1 0 -0.344341 -3.385410 -0.699415 38 1 0 -1.062431 1.327940 -1.271246 39 1 0 -2.720118 0.155200 -2.527648 40 1 0 -5.976211 -1.355165 0.885322 41 1 0 -5.111553 -0.201555 -3.165475 42 1 0 -3.769936 1.876584 2.347006 43 1 0 3.086805 -1.061549 3.211687 44 1 0 -3.185820 4.400341 -0.913681 45 1 0 5.065972 -0.571319 2.339736 46 1 0 3.243803 -0.501673 -1.551119 47 1 0 7.244012 -0.034491 1.340907 48 1 0 5.441027 0.039108 -2.567061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.422815 0.000000 3 F 8.743197 4.687498 0.000000 4 O 4.502880 4.261963 6.303470 0.000000 5 N 4.898925 3.412691 6.055693 2.985288 0.000000 6 N 2.573682 5.379542 8.719003 3.124943 4.937533 7 N 5.808852 4.555152 6.340067 2.861250 1.360949 8 N 6.984107 4.546561 5.837301 4.801549 2.196913 9 N 9.350947 12.925983 15.822009 9.614354 11.422342 10 C 3.771019 2.881291 5.669095 1.411432 2.464706 11 C 2.837920 3.128210 6.376049 2.386235 3.822953 12 C 3.503231 2.908056 6.373884 2.405711 1.448513 13 C 4.961956 2.372198 4.139640 2.421380 2.835913 14 C 3.988681 4.128359 6.376087 2.812892 5.003904 15 C 1.756516 4.175323 7.838918 2.983346 4.312889 16 C 5.204933 1.357689 3.592358 3.735446 3.309870 17 C 6.201118 3.618143 3.614738 2.754825 3.624876 18 C 2.543709 6.285948 9.968467 4.345193 5.724410 19 C 6.526275 2.340731 2.347198 4.869333 4.338715 20 C 7.363041 4.114832 2.357672 4.142950 4.586328 21 C 5.760773 3.421904 5.734834 4.210166 1.346093 22 C 1.710956 6.007357 10.135955 5.034490 5.795260 23 C 7.475526 3.595616 1.343515 4.997510 4.861245 24 C 3.976589 7.673167 11.129760 5.174543 6.764822 25 C 6.932887 5.048413 6.174840 4.066598 2.089484 26 C 4.689985 8.729052 12.415283 6.491331 7.787863 27 C 4.984894 8.153691 11.107343 5.003959 7.039094 28 C 6.064859 10.019209 13.529969 7.446126 8.878026 29 C 6.297766 9.520516 12.335202 6.186153 8.226552 30 C 6.765227 10.384492 13.502420 7.322367 9.083017 31 C 8.184376 11.777140 14.764771 8.559552 10.352423 32 H 2.793324 2.390134 6.095945 3.302432 4.045735 33 H 3.175953 3.893876 7.418738 2.542180 2.078466 34 H 3.153497 2.314190 6.436385 3.353546 2.058507 35 H 4.440150 4.970770 6.909373 2.513880 5.196015 36 H 4.847509 3.932892 5.437570 3.114875 5.126049 37 H 3.965921 4.664071 7.073650 3.837108 5.918696 38 H 5.100158 4.559107 6.333983 0.973964 2.529178 39 H 6.395384 4.494895 4.500793 2.337101 3.884983 40 H 6.946317 2.579163 2.610916 5.840204 5.013813 41 H 8.316084 5.198283 2.598656 4.765831 5.407343 42 H 5.630736 2.981916 5.763883 4.856020 2.131017 43 H 2.444739 6.810231 11.093136 6.064207 6.583999 44 H 7.886949 6.051288 6.604043 4.670769 3.130451 45 H 4.407689 8.659322 12.625726 6.927537 7.892042 46 H 4.925533 7.569650 10.207066 4.164245 6.497772 47 H 6.759200 10.856042 14.510343 8.455914 9.719123 48 H 7.127218 10.028923 12.480156 6.406679 8.643152 6 7 8 9 10 6 N 0.000000 7 N 5.278616 0.000000 8 N 7.118214 2.269691 0.000000 9 N 7.619681 11.135581 13.275924 0.000000 10 C 3.257053 2.981434 4.402368 10.464481 0.000000 11 C 2.489190 4.477513 5.835596 10.055905 1.558427 12 C 3.652325 2.430931 3.608276 10.591470 1.545994 13 C 4.679385 3.327900 4.134500 11.881995 1.529523 14 C 2.976087 5.405381 6.876974 10.040333 2.541309 15 C 1.300759 4.945012 6.487368 8.877806 2.539051 16 C 5.547015 4.134707 4.248639 12.988958 2.566929 17 C 5.484114 3.634068 4.472935 12.254992 2.548076 18 C 1.377707 6.113935 7.898171 6.863909 4.426150 19 C 6.871680 5.021773 4.692795 14.276932 3.859007 20 C 6.819274 4.605892 4.897918 13.599460 3.841158 21 C 6.169118 2.211219 1.324735 12.714516 3.513283 22 C 2.318429 6.444456 7.930316 7.766711 4.747157 23 C 7.395596 5.195046 4.981769 14.530049 4.325591 24 C 2.451993 6.931052 8.879272 5.400050 5.563462 25 C 6.589833 1.328040 1.355423 12.326841 4.068480 26 C 3.742156 7.996952 9.859453 4.835612 6.806833 27 C 2.835486 6.962523 9.083662 4.836941 5.711502 28 C 4.878230 8.938110 10.892122 3.515160 7.933165 29 C 4.220057 8.021822 10.192472 3.515362 7.011797 30 C 5.078022 8.957038 11.053331 2.593033 8.031029 31 C 6.468525 10.128964 12.255571 1.169291 9.356527 32 H 3.324232 4.946408 5.916413 10.937593 2.137855 33 H 3.100755 2.718155 4.223939 9.635441 2.160940 34 H 4.053849 3.308714 3.924474 11.180992 2.202421 35 H 2.748632 5.342101 7.080083 9.266504 2.814870 36 H 4.022579 5.496111 6.755476 11.010351 2.758400 37 H 3.185462 6.415696 7.838251 10.018373 3.494471 38 H 3.844709 2.038048 4.126839 9.888476 1.933413 39 H 5.241818 3.565569 4.840798 11.544956 2.714131 40 H 7.613263 5.831115 5.189059 15.121822 4.720515 41 H 7.551186 5.205933 5.525510 13.997121 4.713092 42 H 6.470544 3.238572 2.155399 13.265285 3.897933 43 H 3.361379 7.264345 8.651089 7.726496 5.755020 44 H 7.319444 2.102247 2.148005 12.589146 4.909543 45 H 4.100724 8.255826 9.950415 5.638980 7.042295 46 H 2.457602 6.352088 8.514433 5.656302 4.991692 47 H 5.844515 9.815850 11.702739 3.496020 8.886748 48 H 4.851997 8.294296 10.526045 3.496104 7.386424 11 12 13 14 15 11 C 0.000000 12 C 2.545518 0.000000 13 C 2.524776 2.527508 0.000000 14 C 1.524833 3.896622 3.050399 0.000000 15 C 1.501235 2.896773 3.862158 2.487103 0.000000 16 C 3.176956 3.076875 1.394959 3.829456 4.500957 17 C 3.558520 3.649701 1.396586 3.588755 4.893768 18 C 3.667446 4.456023 5.894904 4.266186 2.218537 19 C 4.456364 4.380814 2.452156 4.849724 5.839963 20 C 4.738199 4.807438 2.440928 4.651968 6.153350 21 C 4.798408 2.532521 3.406629 5.984235 5.406084 22 C 3.907445 4.479522 6.147689 4.791785 2.435534 23 C 5.076751 5.076058 2.796134 5.168726 6.526354 24 C 4.931254 5.629301 7.047412 5.294137 3.579479 25 C 5.597768 3.472041 4.016705 6.503671 6.179400 26 C 6.159634 6.681896 8.310134 6.608632 4.722099 27 C 5.223539 6.024158 7.124954 5.282937 4.129372 28 C 7.354531 7.856883 9.433624 7.668509 5.972019 29 C 6.587099 7.303739 8.403613 6.555107 5.513702 30 C 7.547082 8.138801 9.484078 7.653672 6.311991 31 C 8.918645 9.476170 10.789513 8.949958 7.718548 32 H 1.096073 2.804568 2.641997 2.152147 2.110167 33 H 2.852354 1.093836 3.456277 4.182663 2.640319 34 H 2.732584 1.090777 2.895446 4.204901 3.047690 35 H 2.160871 4.177970 3.507360 1.090905 2.745352 36 H 2.167854 4.228697 2.674889 1.093018 3.441100 37 H 2.163555 4.700717 4.001425 1.092189 2.729568 38 H 3.221372 2.431592 2.695370 3.765089 3.741318 39 H 3.738382 3.895142 2.130899 3.585315 4.907082 40 H 5.174514 5.056616 3.427929 5.639416 6.491372 41 H 5.617772 5.720846 3.426245 5.351355 7.005324 42 H 4.940577 2.866759 3.709312 6.205279 5.546318 43 H 4.943032 5.331659 7.141330 5.843194 3.496206 44 H 6.457934 4.455187 4.811632 7.233167 7.034610 45 H 6.338191 6.753944 8.535220 6.950274 4.843799 46 H 4.576507 5.518795 6.321876 4.472743 3.728925 47 H 8.292500 8.711052 10.397974 8.663969 6.866719 48 H 7.056636 7.811198 8.691443 6.854518 6.149828 16 17 18 19 20 16 C 0.000000 17 C 2.371031 0.000000 18 C 6.652944 6.785302 0.000000 19 C 1.384971 2.785529 8.011556 0.000000 20 C 2.757381 1.391025 8.125042 2.427062 0.000000 21 C 3.398248 4.132818 6.915237 4.112020 4.747397 22 C 6.644242 7.238613 1.376670 8.005042 8.517014 23 C 2.366482 2.386088 8.639545 1.387457 1.386664 24 C 7.937634 7.779129 1.463986 9.284299 9.147340 25 C 4.561355 4.133157 7.410139 5.151625 4.764446 26 C 9.121610 9.109676 2.503675 10.488017 10.479496 27 C 8.189524 7.618625 2.481668 9.477545 8.978175 28 C 10.332905 10.122517 3.772718 11.688857 11.501403 29 C 9.516757 8.798196 3.758763 10.787560 10.145736 30 C 10.519778 9.991709 4.270894 11.834503 11.358795 31 C 11.868972 11.216735 5.694624 13.168425 12.572307 32 H 2.771007 3.854334 4.307780 4.000757 4.827649 33 H 4.134161 4.467380 3.689340 5.458064 5.719730 34 H 2.953701 4.202042 4.712420 4.239625 5.204924 35 H 4.546919 3.780460 4.080558 5.564569 4.938329 36 H 3.360267 2.960921 5.333394 4.143557 3.810360 37 H 4.562564 4.593470 4.286897 5.526246 5.547662 38 H 3.975308 2.859803 4.931767 5.023495 4.171706 39 H 3.352227 1.084794 6.559274 3.870277 2.149071 40 H 2.153697 3.868231 8.676518 1.082756 3.412560 41 H 3.840957 2.165474 8.884217 3.401755 1.083674 42 H 3.304544 4.625574 7.149604 3.949611 5.126899 43 H 7.556700 8.270395 2.221127 8.909116 9.537270 44 H 5.442338 4.662470 8.145649 5.907557 5.177380 45 H 9.206431 9.464175 2.733837 10.581694 10.814139 46 H 7.460305 6.697841 2.672942 8.696705 8.036804 47 H 11.246463 11.135027 4.648315 12.614024 12.515305 48 H 9.887339 8.919509 4.628504 11.099325 10.227212 21 22 23 24 25 21 C 0.000000 22 C 6.822455 0.000000 23 C 4.715850 8.826915 0.000000 24 C 8.015676 2.532543 9.799259 0.000000 25 C 2.087027 7.661841 5.218808 8.234158 0.000000 26 C 8.981404 3.011713 11.080041 1.404342 9.261851 27 C 8.359423 3.777738 9.799747 1.403848 8.266757 28 C 10.103772 4.394477 12.196942 2.426249 10.189300 29 C 9.553237 4.954471 11.041514 2.426297 9.290093 30 C 10.372546 5.211439 12.188592 2.807018 10.209946 31 C 11.645188 6.610796 13.462795 4.230760 11.347716 32 H 4.770002 4.221318 4.859739 5.680580 5.927199 33 H 3.262626 3.774060 6.107616 4.757476 3.892978 34 H 2.650980 4.422581 5.192514 6.020993 4.134867 35 H 6.310532 4.895821 5.697986 4.861719 6.502511 36 H 5.952620 5.809977 4.304385 6.361606 6.444821 37 H 6.866544 4.715935 5.935544 5.297396 7.529010 38 H 3.742339 5.586285 5.068581 5.674462 3.229594 39 H 4.618485 7.203054 3.374069 7.385818 4.196533 40 H 4.577169 8.523344 2.162685 10.010632 5.859956 41 H 5.573528 9.382947 2.144536 9.808627 5.262128 42 H 1.081447 6.861783 4.813634 8.359140 3.148170 43 H 7.536196 1.080725 9.794390 2.938618 8.438116 44 H 3.131458 8.505933 5.763082 8.844125 1.080972 45 H 8.996193 2.704569 11.294482 2.164001 9.484773 46 H 7.834354 4.049564 8.919990 2.147520 7.655900 47 H 10.903340 5.051731 13.173587 3.409847 11.039524 48 H 9.984787 5.899787 11.222014 3.410148 9.529525 26 27 28 29 30 26 C 0.000000 27 C 2.414583 0.000000 28 C 1.383456 2.788942 0.000000 29 C 2.788300 1.384664 2.427245 0.000000 30 C 2.413566 2.413937 1.404683 1.403473 0.000000 31 C 3.714933 3.716042 2.451372 2.451297 1.423742 32 H 6.802078 6.137278 8.069459 7.515551 8.390461 33 H 5.741063 5.209336 6.884893 6.446816 7.200030 34 H 6.968989 6.610289 8.231660 7.929722 8.666337 35 H 6.237943 4.591993 7.165651 5.782387 6.978710 36 H 7.689029 6.282068 8.735392 7.520615 8.669845 37 H 6.525644 5.380225 7.588824 6.625052 7.640022 38 H 6.927718 5.477788 7.828269 6.573599 7.680972 39 H 8.745041 7.051315 9.651850 8.141086 9.390685 40 H 11.157760 10.306813 12.405430 11.642962 12.637150 41 H 11.167969 9.505740 12.116074 10.595915 11.863549 42 H 9.267097 8.844340 10.465033 10.091683 10.850362 43 H 2.895434 4.318184 4.228778 5.310942 5.282413 44 H 9.871566 8.744926 10.700539 9.666189 10.613160 45 H 1.085648 3.404110 2.131200 3.873900 3.391581 46 H 3.393717 1.084518 3.873383 2.146849 3.400424 47 H 2.146532 3.873747 1.084818 3.409527 2.159044 48 H 3.873246 2.147882 3.409554 1.084962 2.157598 31 32 33 34 35 31 C 0.000000 32 H 9.786038 0.000000 33 H 8.525655 3.316514 0.000000 34 H 10.042060 2.568176 1.776905 0.000000 35 H 8.212491 3.060543 4.277595 4.711522 0.000000 36 H 9.939489 2.498364 4.737839 4.517161 1.773380 37 H 8.931195 2.488305 4.909997 4.843103 1.770721 38 H 8.867185 4.030567 2.555719 3.492005 3.459659 39 H 10.549101 4.303485 4.500032 4.654179 3.452650 40 H 13.996527 4.535661 6.139005 4.710074 6.449230 41 H 13.014383 5.802453 6.568517 6.208113 5.489296 42 H 12.167158 4.674466 3.657795 2.545815 6.692554 43 H 6.610311 5.158103 4.583009 5.177585 5.960976 44 H 11.668118 6.869326 4.780866 5.186826 7.116732 45 H 4.580516 6.830771 5.825704 6.881527 6.736957 46 H 4.595249 5.571590 4.830421 6.194137 3.668963 47 H 2.673512 8.947458 7.715794 9.021613 8.206356 48 H 2.673172 8.046935 7.012827 8.528805 5.965374 36 37 38 39 40 36 H 0.000000 37 H 1.771366 0.000000 38 H 3.962745 4.801907 0.000000 39 H 3.104050 4.639254 2.387842 0.000000 40 H 4.960544 6.192839 5.999589 4.952950 0.000000 41 H 4.473538 6.240568 4.724706 2.500612 4.299698 42 H 6.162541 6.978822 4.552289 5.275180 4.177124 43 H 6.856770 5.698229 6.559155 8.254744 9.361434 44 H 7.136285 8.290828 3.751837 4.565412 6.644437 45 H 8.031276 6.813738 7.362316 9.210996 11.165104 46 H 5.407508 4.681465 4.687160 6.078935 9.574620 47 H 9.740697 8.542521 8.813431 10.690444 13.293835 48 H 7.737332 6.977528 6.755383 8.162066 12.009008 41 42 43 44 45 41 H 0.000000 42 H 6.042023 0.000000 43 H 10.422133 7.509673 0.000000 44 H 5.473250 4.164447 9.284220 0.000000 45 H 11.576963 9.168726 2.217595 10.168294 0.000000 46 H 8.515174 8.369230 4.798170 8.110248 4.296964 47 H 13.152771 11.223702 4.673011 11.555618 2.455545 48 H 10.572273 10.600292 6.336224 9.806963 4.958825 46 47 48 46 H 0.000000 47 H 4.958200 0.000000 48 H 2.480398 4.304461 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935858 0.0606467 0.0594586 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4830884038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-55576.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3048 1952. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1461 487. Error on total polarization charges = 0.00858 SCF Done: E(RM06L) = -1795.28674570 A.U. after 1 cycles NFock= 1 Conv=0.67D-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 0.13620483D+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= 5.6968, EpsInf= 2.3229) 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= 5.6968, EpsInf= 2.3229) 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= 7.71D+02 1.55D+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= 1.90D+02 3.06D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.32D+00 1.85D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 1.79D-02 9.93D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 4.57D-05 4.29D-04. 118 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.62D-08 1.87D-05. 30 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 4.03D-11 4.70D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 3.44D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.47D-15 Solved reduced A of dimension 871 with 147 vectors. Isotropic polarizability for W= 0.000000 365.34 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 -- -88.58542 -24.54848 -24.53829 -18.99411 -14.29253 Alpha occ. eigenvalues -- -14.23045 -14.20145 -14.19511 -14.19447 -10.16598 Alpha occ. eigenvalues -- -10.16262 -10.15374 -10.13892 -10.13879 -10.12418 Alpha occ. eigenvalues -- -10.12081 -10.11552 -10.11260 -10.11020 -10.10493 Alpha occ. eigenvalues -- -10.09975 -10.09804 -10.09260 -10.09150 -10.08735 Alpha occ. eigenvalues -- -10.08587 -10.08541 -10.08411 -10.08103 -10.07870 Alpha occ. eigenvalues -- -10.06017 -7.93949 -5.85086 -5.84683 -5.84295 Alpha occ. eigenvalues -- -1.21939 -1.21265 -1.05762 -1.01411 -0.94260 Alpha occ. eigenvalues -- -0.88565 -0.87049 -0.84678 -0.84309 -0.82229 Alpha occ. eigenvalues -- -0.79546 -0.77768 -0.76781 -0.74194 -0.73429 Alpha occ. 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-0.000053 20 C 0.000002 -0.000058 -0.025086 0.003977 0.372979 0.000007 21 C 0.000000 0.000853 -0.000004 -0.000001 -0.000000 0.391393 22 C -0.000034 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.001961 -0.025373 -0.033120 0.000003 24 C -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000257 0.000024 -0.000000 0.000001 0.005880 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 -0.004520 -0.000185 -0.000016 0.000004 0.000000 -0.000006 33 H 0.000001 0.000153 -0.000017 -0.000000 -0.000000 -0.000078 34 H -0.000008 0.000130 -0.000031 -0.000002 -0.000000 0.000627 35 H -0.027337 -0.000155 0.000032 -0.000000 -0.000000 0.000000 36 H -0.026967 -0.000041 -0.000059 -0.000001 -0.000003 -0.000000 37 H 0.556485 0.000003 0.000006 0.000000 0.000000 0.000000 38 H 0.000003 0.345034 -0.001005 0.000000 0.000002 -0.000016 39 H 0.000006 -0.001005 0.518958 0.000013 -0.003808 0.000000 40 H 0.000000 0.000000 0.000013 0.488755 -0.000119 0.000015 41 H 0.000000 0.000002 -0.003808 -0.000119 0.506954 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000015 -0.000000 0.463781 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000001 -0.000003 -0.000000 -0.000000 -0.000092 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 -0.030413 -0.000000 -0.000021 0.000087 -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 0.000079 -0.000000 -0.000000 5 N 0.000000 0.004603 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003648 0.000000 -0.000012 0.014464 0.000001 -0.000004 7 N 0.000000 -0.046062 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.038674 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000726 0.000714 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 0.000018 -0.000000 -0.000000 15 C 0.002841 -0.000000 -0.000001 -0.000323 -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 -0.006843 0.000000 -0.008507 -0.008714 -0.000145 -0.000130 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 0.006196 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.364663 -0.000000 0.003780 0.000554 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004249 0.000000 -0.034456 -0.036495 0.001460 0.001564 25 C 0.000000 0.404523 0.000000 -0.000000 0.000000 0.000000 26 C 0.001659 -0.000000 0.371276 0.003728 -0.025227 0.000451 27 C -0.000190 -0.000000 0.003988 0.375427 0.000514 -0.025208 28 C 0.000080 -0.000000 -0.028700 0.000485 0.375687 0.003349 29 C 0.000001 -0.000000 0.000549 -0.031783 0.003253 0.376348 30 C -0.000001 0.000000 0.002479 0.002544 -0.036162 -0.036932 31 C 0.000000 0.000000 -0.000175 -0.000152 -0.003457 -0.003667 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 0.000006 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000164 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 -0.000003 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 -0.000092 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.465502 -0.000000 0.000463 -0.000006 0.000001 0.000000 44 H -0.000000 0.488934 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000463 -0.000000 0.541803 -0.000147 -0.003886 0.000017 46 H -0.000006 -0.000000 -0.000147 0.512788 0.000016 -0.003637 47 H 0.000001 -0.000000 -0.003886 0.000016 0.506540 -0.000140 48 H 0.000000 0.000000 0.000017 -0.003637 -0.000140 0.506719 Mulliken charges: 1 1 S 0.287123 2 F -0.333991 3 F -0.328245 4 O -0.614875 5 N -0.264693 6 N -0.481030 7 N -0.337051 8 N -0.513343 9 N -0.524208 10 C 0.294297 11 C -0.122648 12 C -0.107484 13 C -0.021969 14 C -0.378521 15 C 0.062177 16 C 0.382300 17 C -0.154537 18 C 0.291175 19 C -0.283433 20 C -0.217740 21 C 0.251546 22 C -0.407843 23 C 0.425005 24 C 0.066934 25 C 0.207485 26 C -0.162549 27 C -0.154182 28 C -0.138257 29 C -0.132602 30 C 0.058647 31 C 0.268852 32 H 0.140653 33 H 0.181265 34 H 0.165758 35 H 0.158211 36 H 0.132156 37 H 0.142064 38 H 0.358788 39 H 0.163206 40 H 0.195122 41 H 0.177340 42 H 0.201665 43 H 0.202883 44 H 0.180682 45 H 0.151551 46 H 0.170943 47 H 0.180819 48 H 0.180554 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.287123 2 F -0.333991 3 F -0.328245 4 O -0.256087 5 N -0.264693 6 N -0.481030 7 N -0.337051 8 N -0.513343 9 N -0.524208 10 C 0.294297 11 C 0.018005 12 C 0.239539 13 C -0.021969 14 C 0.053911 15 C 0.062177 16 C 0.382300 17 C 0.008669 18 C 0.291175 19 C -0.088311 20 C -0.040401 21 C 0.453211 22 C -0.204960 23 C 0.425005 24 C 0.066934 25 C 0.388167 26 C -0.010998 27 C 0.016761 28 C 0.042562 29 C 0.047952 30 C 0.058647 31 C 0.268852 APT charges: 1 1 S -0.219385 2 F -0.642114 3 F -0.710080 4 O -0.847618 5 N -0.302690 6 N -0.632653 7 N -0.402647 8 N -0.595658 9 N -0.618268 10 C 0.680308 11 C 0.075895 12 C 0.306376 13 C -0.248652 14 C 0.011572 15 C 0.476458 16 C 0.717731 17 C 0.057535 18 C 0.115061 19 C -0.261795 20 C -0.196041 21 C 0.389162 22 C -0.032878 23 C 0.859710 24 C 0.409555 25 C 0.322658 26 C -0.211327 27 C -0.232480 28 C 0.112531 29 C 0.142297 30 C -0.209518 31 C 0.541402 32 H -0.018066 33 H -0.028438 34 H 0.039751 35 H 0.033292 36 H -0.016580 37 H -0.022582 38 H 0.454231 39 H 0.098166 40 H 0.086786 41 H 0.053938 42 H 0.096411 43 H 0.105475 44 H 0.057273 45 H 0.038786 46 H 0.086425 47 H 0.041003 48 H 0.039685 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.219385 2 F -0.642114 3 F -0.710080 4 O -0.393387 5 N -0.302690 6 N -0.632653 7 N -0.402647 8 N -0.595658 9 N -0.618268 10 C 0.680308 11 C 0.057828 12 C 0.317690 13 C -0.248652 14 C 0.005702 15 C 0.476458 16 C 0.717731 17 C 0.155700 18 C 0.115061 19 C -0.175010 20 C -0.142103 21 C 0.485573 22 C 0.072596 23 C 0.859710 24 C 0.409555 25 C 0.379931 26 C -0.172541 27 C -0.146056 28 C 0.153533 29 C 0.181981 30 C -0.209518 31 C 0.541402 Electronic spatial extent (au): = 17553.6663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2807 Y= -2.7922 Z= 4.8895 Tot= 7.7194 Quadrupole moment (field-independent basis, Debye-Ang): XX= -255.9801 YY= -188.1878 ZZ= -166.8507 XY= -0.1985 XZ= 26.9185 YZ= -4.6714 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.3072 YY= 15.4851 ZZ= 36.8221 XY= -0.1985 XZ= 26.9185 YZ= -4.6714 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -655.1271 YYY= 25.0146 ZZZ= -39.2565 XYY= 9.7208 XXY= -106.3600 XXZ= 225.4557 XZZ= -27.7480 YZZ= 15.2479 YYZ= -38.4162 XYZ= 31.2049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26730.7835 YYYY= -2552.9651 ZZZZ= -2004.6183 XXXY= -60.2916 XXXZ= 1887.8960 YYYX= 529.6729 YYYZ= -32.1844 ZZZX= 110.1078 ZZZY= 59.6230 XXYY= -3827.4332 XXZZ= -3519.8145 YYZZ= -786.1321 XXYZ= 20.7536 YYXZ= 72.5084 ZZXY= 53.2294 N-N= 3.102483088404D+03 E-N=-1.040729526950D+04 KE= 1.783677231751D+03 Exact polarizability: 517.223 39.675 213.560 -44.434 -45.082 365.235 Approx polarizability: 714.925 66.897 289.108 -89.056 -84.349 595.934 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 --- -2.0856 -0.0011 0.0010 0.0011 3.4106 5.0776 Low frequencies --- 11.4373 20.6292 22.6807 Diagonal vibrational polarizability: 61.9549872 185.3765843 72.1899592 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 -- 11.3698 20.5029 22.5879 Red. masses -- 9.2953 4.6502 5.7030 Frc consts -- 0.0007 0.0012 0.0017 IR Inten -- 0.5397 0.2538 0.2892 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.17 0.03 -0.02 -0.00 -0.06 0.02 -0.04 0.06 2 9 -0.04 -0.06 -0.04 0.06 -0.04 -0.00 -0.07 -0.00 -0.02 3 9 0.07 -0.10 -0.17 -0.05 0.01 0.11 0.05 0.08 -0.14 4 8 0.01 0.13 0.10 -0.04 0.02 -0.06 0.06 -0.04 0.08 5 7 -0.12 0.00 0.11 0.00 -0.01 -0.01 0.03 -0.02 0.04 6 7 0.03 0.05 0.01 0.01 0.01 -0.05 -0.02 -0.05 0.04 7 7 -0.12 0.04 0.14 -0.03 0.00 -0.01 0.08 -0.02 0.06 8 7 -0.18 -0.06 0.11 -0.01 -0.02 0.04 0.06 0.02 -0.01 9 7 0.07 -0.25 -0.10 0.07 -0.06 0.10 -0.11 0.10 -0.12 10 6 -0.01 0.06 0.05 -0.01 0.01 -0.05 0.01 -0.03 0.06 11 6 0.02 0.07 0.03 0.01 0.00 -0.08 -0.02 -0.04 0.08 12 6 -0.08 0.03 0.09 0.02 -0.00 -0.04 -0.01 -0.04 0.06 13 6 0.01 0.02 -0.00 -0.02 0.00 -0.01 0.02 -0.01 0.01 14 6 0.05 0.10 0.01 0.02 0.04 -0.10 -0.04 -0.07 0.09 15 6 0.02 0.09 0.03 0.00 0.00 -0.07 -0.01 -0.05 0.06 16 6 -0.01 -0.04 -0.05 0.01 -0.02 0.01 -0.02 0.01 -0.03 17 6 0.05 0.05 -0.01 -0.06 0.03 0.01 0.07 0.01 -0.01 18 6 0.03 0.07 0.00 -0.00 0.02 -0.03 -0.01 -0.03 0.03 19 6 0.01 -0.08 -0.11 0.01 -0.01 0.05 -0.01 0.04 -0.08 20 6 0.07 0.01 -0.07 -0.07 0.03 0.05 0.08 0.03 -0.06 21 6 -0.15 -0.06 0.09 0.01 -0.02 0.02 0.01 -0.00 0.00 22 6 0.03 0.14 0.01 -0.02 0.01 -0.04 0.01 -0.02 0.03 23 6 0.05 -0.06 -0.11 -0.04 0.01 0.07 0.04 0.05 -0.09 24 6 0.04 0.01 -0.02 0.01 0.02 -0.01 -0.03 -0.01 0.00 25 6 -0.16 0.00 0.14 -0.03 -0.00 0.02 0.10 0.01 0.03 26 6 0.04 0.02 -0.03 -0.05 0.21 0.04 -0.05 0.19 -0.01 27 6 0.04 -0.07 -0.03 0.08 -0.18 -0.02 -0.03 -0.18 -0.02 28 6 0.05 -0.05 -0.05 -0.03 0.20 0.07 -0.07 0.21 -0.04 29 6 0.04 -0.13 -0.05 0.09 -0.20 0.00 -0.05 -0.15 -0.05 30 6 0.05 -0.12 -0.06 0.04 -0.01 0.05 -0.07 0.04 -0.06 31 6 0.06 -0.19 -0.08 0.06 -0.04 0.07 -0.09 0.07 -0.09 32 1 0.04 0.04 0.02 0.01 -0.02 -0.09 -0.02 -0.02 0.09 33 1 -0.10 0.06 0.13 0.02 0.00 -0.06 -0.00 -0.06 0.10 34 1 -0.10 -0.02 0.07 0.04 -0.01 -0.04 -0.05 -0.04 0.05 35 1 0.02 0.14 0.01 0.03 0.06 -0.08 -0.05 -0.08 0.07 36 1 0.05 0.06 0.02 0.03 0.06 -0.12 -0.04 -0.07 0.11 37 1 0.09 0.11 -0.01 0.02 0.03 -0.13 -0.04 -0.06 0.10 38 1 -0.03 0.12 0.12 -0.04 0.02 -0.04 0.08 -0.04 0.08 39 1 0.06 0.09 0.02 -0.08 0.04 -0.01 0.11 -0.01 0.02 40 1 -0.00 -0.13 -0.14 0.03 -0.03 0.07 -0.05 0.05 -0.10 41 1 0.10 0.02 -0.07 -0.10 0.05 0.06 0.12 0.04 -0.07 42 1 -0.16 -0.10 0.06 0.04 -0.03 0.02 -0.03 -0.00 -0.01 43 1 0.03 0.17 0.01 -0.03 -0.00 -0.03 0.03 -0.02 0.02 44 1 -0.16 0.02 0.16 -0.05 0.00 0.03 0.15 0.02 0.03 45 1 0.04 0.07 -0.02 -0.11 0.39 0.06 -0.05 0.33 0.01 46 1 0.03 -0.07 -0.02 0.12 -0.33 -0.06 -0.02 -0.32 -0.02 47 1 0.06 -0.04 -0.06 -0.08 0.35 0.10 -0.08 0.37 -0.04 48 1 0.05 -0.19 -0.06 0.15 -0.36 -0.02 -0.05 -0.28 -0.07 4 5 6 A A A Frequencies -- 31.6459 37.6989 51.4496 Red. masses -- 8.5773 6.7763 8.4681 Frc consts -- 0.0051 0.0057 0.0132 IR Inten -- 0.4687 0.7953 0.5487 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.05 0.04 0.03 -0.01 0.01 -0.07 0.25 0.01 2 9 0.05 -0.24 -0.04 -0.02 0.21 0.02 -0.00 -0.10 -0.05 3 9 -0.05 0.29 0.08 0.00 0.18 -0.01 -0.05 0.13 -0.00 4 8 0.02 -0.03 0.04 0.04 -0.04 -0.03 0.00 -0.11 -0.05 5 7 -0.04 -0.05 -0.02 -0.03 -0.05 0.00 0.04 -0.10 -0.01 6 7 0.03 -0.02 0.02 0.02 -0.02 0.00 0.01 -0.12 -0.03 7 7 0.05 -0.03 0.01 -0.22 -0.12 -0.09 -0.00 -0.11 -0.02 8 7 -0.15 -0.18 -0.25 -0.13 -0.16 0.10 0.19 0.07 0.22 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 -0.02 -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 -0.04 0.02 -0.12 -0.04 13 6 0.01 -0.04 0.01 0.04 0.00 -0.02 -0.00 -0.09 -0.04 14 6 0.04 -0.03 0.03 0.01 -0.05 0.03 0.04 -0.10 -0.04 15 6 0.03 -0.01 0.03 0.02 -0.02 0.01 -0.01 -0.05 -0.02 16 6 0.02 -0.10 -0.00 0.00 0.13 0.00 -0.01 -0.06 -0.04 17 6 -0.02 0.13 0.05 0.06 -0.09 -0.05 -0.01 -0.06 -0.04 18 6 0.03 0.02 0.02 0.03 -0.02 0.00 -0.03 0.06 -0.01 19 6 0.00 -0.00 0.01 -0.01 0.20 0.01 -0.02 0.00 -0.03 20 6 -0.04 0.24 0.07 0.06 -0.04 -0.04 -0.02 0.00 -0.03 21 6 -0.16 -0.14 -0.18 0.02 -0.08 0.11 0.16 0.01 0.14 22 6 0.03 0.06 0.03 0.03 -0.02 0.00 -0.08 0.28 0.02 23 6 -0.03 0.18 0.05 0.02 0.11 -0.01 -0.03 0.04 -0.02 24 6 0.02 0.01 0.01 0.02 -0.02 -0.00 -0.02 0.03 -0.00 25 6 -0.02 -0.10 -0.12 -0.27 -0.18 -0.02 0.09 -0.00 0.11 26 6 0.04 -0.02 -0.00 0.02 -0.01 0.00 -0.02 -0.02 -0.00 27 6 0.01 0.03 0.01 0.02 -0.03 -0.00 -0.02 0.05 -0.00 28 6 0.03 -0.02 -0.01 0.02 0.01 0.00 -0.01 -0.03 0.00 29 6 0.00 0.03 0.00 0.02 -0.01 -0.00 -0.02 0.05 0.01 30 6 0.02 0.01 -0.01 0.02 0.00 0.00 -0.01 0.01 0.01 31 6 0.01 0.00 -0.02 0.01 0.02 0.00 -0.01 0.00 0.01 32 1 0.04 -0.05 0.03 0.01 0.01 0.02 0.01 -0.12 -0.05 33 1 -0.05 -0.03 0.08 0.05 0.06 -0.11 0.02 -0.13 -0.05 34 1 -0.08 -0.04 0.01 0.15 0.01 -0.00 0.03 -0.12 -0.04 35 1 0.04 -0.02 0.03 0.02 -0.08 0.02 0.05 -0.10 -0.03 36 1 0.04 -0.04 0.03 0.01 -0.05 0.04 0.05 -0.11 -0.06 37 1 0.05 -0.03 0.03 0.00 -0.05 0.06 0.04 -0.10 -0.04 38 1 0.05 -0.03 0.06 -0.03 -0.06 -0.09 -0.01 -0.12 -0.05 39 1 -0.03 0.19 0.07 0.09 -0.20 -0.07 0.00 -0.09 -0.04 40 1 0.01 -0.05 -0.00 -0.04 0.31 0.03 -0.03 0.03 -0.02 41 1 -0.06 0.38 0.11 0.08 -0.11 -0.06 -0.02 0.03 -0.02 42 1 -0.24 -0.18 -0.24 0.16 -0.04 0.20 0.21 0.04 0.18 43 1 0.02 0.10 0.03 0.03 -0.02 0.00 -0.12 0.47 0.04 44 1 0.02 -0.10 -0.13 -0.41 -0.25 -0.07 0.08 0.01 0.14 45 1 0.05 -0.04 -0.00 0.02 -0.00 0.00 -0.01 -0.07 -0.01 46 1 0.00 0.06 0.02 0.03 -0.04 -0.00 -0.02 0.09 -0.00 47 1 0.04 -0.04 -0.02 0.02 0.02 0.00 -0.01 -0.07 0.00 48 1 -0.01 0.05 0.00 0.02 -0.02 -0.00 -0.02 0.08 0.01 7 8 9 A A A Frequencies -- 55.6933 70.2010 72.9881 Red. masses -- 10.1837 6.6149 7.0398 Frc consts -- 0.0186 0.0192 0.0221 IR Inten -- 1.1262 1.5529 0.0603 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.19 0.00 0.05 0.04 -0.05 0.11 -0.05 0.01 2 9 0.02 0.02 0.02 -0.14 0.13 0.07 -0.08 -0.16 -0.03 3 9 0.02 -0.08 0.02 -0.05 0.05 -0.03 -0.06 0.07 -0.05 4 8 -0.00 0.06 0.02 -0.05 -0.03 0.05 -0.04 -0.03 0.04 5 7 -0.02 0.04 0.01 -0.01 -0.04 0.05 -0.11 0.02 -0.05 6 7 0.03 -0.19 -0.04 -0.01 -0.01 -0.08 0.01 0.07 -0.01 7 7 -0.01 0.05 0.02 0.15 0.06 0.16 -0.16 -0.08 -0.14 8 7 -0.06 -0.00 -0.04 -0.02 -0.06 -0.08 0.06 0.22 0.07 9 7 -0.05 0.46 0.10 0.15 -0.01 0.18 0.12 0.06 0.11 10 6 -0.00 0.05 0.01 -0.05 -0.05 0.04 -0.06 -0.02 0.04 11 6 -0.01 0.04 -0.01 -0.02 -0.04 0.02 -0.01 0.03 0.10 12 6 -0.01 0.05 0.01 -0.04 -0.06 0.06 -0.12 0.02 0.01 13 6 -0.00 0.05 0.02 -0.05 -0.05 0.04 -0.05 -0.06 0.01 14 6 -0.05 0.05 -0.02 -0.08 -0.07 0.04 -0.06 -0.07 0.16 15 6 -0.00 -0.00 -0.02 0.01 -0.01 -0.05 0.03 0.06 0.03 16 6 0.01 0.02 0.02 -0.09 0.05 0.04 -0.06 -0.09 -0.02 17 6 -0.01 0.05 0.02 -0.00 -0.15 0.00 -0.04 -0.00 0.02 18 6 0.04 -0.18 -0.04 0.01 0.03 -0.11 0.05 -0.01 -0.05 19 6 0.02 -0.02 0.02 -0.09 0.10 0.02 -0.06 -0.06 -0.04 20 6 -0.01 0.02 0.02 0.00 -0.13 -0.02 -0.04 0.04 -0.00 21 6 -0.05 0.01 -0.03 -0.11 -0.11 -0.09 0.03 0.21 0.08 22 6 0.00 0.00 -0.02 0.04 0.06 -0.10 0.11 -0.09 -0.05 23 6 0.01 -0.03 0.02 -0.05 0.00 -0.01 -0.05 0.02 -0.03 24 6 0.05 -0.27 -0.05 0.01 0.03 -0.10 0.05 -0.01 -0.06 25 6 -0.03 0.02 -0.01 0.14 0.04 0.07 -0.06 0.04 -0.06 26 6 0.04 -0.24 -0.03 -0.01 0.02 -0.06 0.04 -0.01 -0.04 27 6 0.07 -0.28 -0.05 0.06 0.05 -0.09 0.08 -0.02 -0.05 28 6 0.03 -0.14 -0.01 0.01 0.01 -0.01 0.05 -0.00 -0.01 29 6 0.06 -0.18 -0.02 0.09 0.04 -0.05 0.09 -0.01 -0.03 30 6 0.03 -0.07 0.00 0.06 0.02 -0.01 0.08 -0.00 -0.01 31 6 -0.01 0.19 0.05 0.10 0.01 0.07 0.09 0.03 0.04 32 1 -0.01 0.04 -0.00 0.02 -0.03 0.07 0.04 0.06 0.16 33 1 -0.01 0.06 0.02 -0.04 -0.08 0.07 -0.13 0.01 0.07 34 1 -0.01 0.05 0.02 -0.06 -0.07 0.05 -0.19 0.04 0.00 35 1 -0.06 0.05 -0.02 -0.15 -0.07 -0.02 -0.12 -0.10 0.08 36 1 -0.06 0.06 0.00 -0.11 -0.11 0.12 -0.08 -0.14 0.25 37 1 -0.05 0.04 -0.03 -0.03 -0.05 0.03 -0.00 -0.03 0.21 38 1 0.00 0.06 0.02 -0.01 -0.02 0.08 -0.09 -0.05 -0.01 39 1 -0.02 0.08 0.02 0.03 -0.23 0.00 -0.03 0.02 0.03 40 1 0.03 -0.06 0.02 -0.13 0.19 0.03 -0.07 -0.08 -0.06 41 1 -0.02 0.02 0.03 0.04 -0.20 -0.05 -0.02 0.09 -0.00 42 1 -0.06 -0.00 -0.04 -0.24 -0.19 -0.19 0.10 0.32 0.17 43 1 -0.01 0.06 -0.02 0.05 0.09 -0.11 0.15 -0.16 -0.08 44 1 -0.03 0.02 -0.02 0.24 0.11 0.13 -0.07 -0.01 -0.11 45 1 0.04 -0.27 -0.04 -0.04 0.00 -0.06 0.02 0.00 -0.04 46 1 0.09 -0.33 -0.06 0.08 0.06 -0.12 0.09 -0.03 -0.07 47 1 0.01 -0.08 0.01 -0.01 -0.00 0.02 0.03 0.01 0.00 48 1 0.06 -0.15 -0.02 0.12 0.05 -0.04 0.11 -0.02 -0.03 10 11 12 A A A Frequencies -- 90.1111 117.7016 137.1699 Red. masses -- 5.5420 4.1480 7.8538 Frc consts -- 0.0265 0.0339 0.0871 IR Inten -- 2.8674 3.7216 6.0791 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 0.03 0.01 -0.00 0.02 0.00 -0.02 0.06 2 9 -0.03 0.00 -0.02 0.09 -0.00 -0.07 0.14 -0.05 -0.02 3 9 -0.08 0.12 0.04 -0.01 -0.01 0.04 0.05 0.11 0.08 4 8 -0.07 0.03 -0.05 0.02 -0.07 -0.12 0.07 0.05 0.05 5 7 -0.09 -0.03 -0.05 -0.01 0.01 -0.06 -0.08 0.01 -0.03 6 7 0.06 0.07 0.06 -0.02 0.04 0.02 -0.06 -0.03 0.03 7 7 0.00 0.06 0.04 -0.00 0.16 0.05 -0.05 0.04 -0.01 8 7 0.00 0.08 0.03 -0.05 -0.03 0.09 -0.03 0.08 0.01 9 7 -0.08 0.08 -0.16 -0.00 0.01 0.02 0.09 -0.04 0.36 10 6 -0.03 -0.02 -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 -0.04 0.04 0.05 -0.12 -0.05 0.03 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 -0.08 -0.09 -0.17 0.19 0.13 0.09 -0.05 15 6 0.04 0.06 0.03 -0.01 0.04 0.03 -0.03 -0.02 0.07 16 6 -0.03 -0.02 -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 -0.04 18 6 0.05 -0.00 0.08 -0.00 0.01 0.01 -0.04 -0.02 -0.01 19 6 -0.05 0.05 0.01 0.04 -0.02 -0.02 0.09 0.01 0.03 20 6 -0.03 -0.14 -0.04 -0.03 0.03 -0.02 0.09 -0.13 -0.02 21 6 -0.08 -0.01 -0.05 -0.04 -0.10 -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 0.01 23 6 -0.06 0.01 0.00 0.00 -0.00 -0.00 0.08 -0.01 0.03 24 6 0.06 -0.03 0.08 -0.00 0.00 0.00 -0.09 -0.01 -0.08 25 6 0.05 0.12 0.08 -0.02 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 -0.11 27 6 0.03 -0.05 0.08 -0.00 -0.01 0.00 -0.14 -0.02 -0.09 28 6 0.07 -0.03 0.02 -0.00 -0.01 -0.00 -0.11 0.00 -0.14 29 6 0.02 -0.06 0.04 -0.00 -0.02 -0.00 -0.16 -0.01 -0.13 30 6 0.03 -0.04 0.02 -0.00 -0.01 -0.00 -0.15 -0.00 -0.15 31 6 -0.01 0.02 -0.05 -0.00 -0.00 0.00 -0.08 -0.01 0.00 32 1 0.06 -0.05 -0.10 -0.02 0.15 0.12 -0.04 -0.04 -0.07 33 1 -0.09 -0.01 -0.02 0.04 0.08 -0.19 -0.06 0.07 0.05 34 1 -0.10 -0.04 -0.06 0.12 0.04 -0.10 -0.07 0.04 0.00 35 1 0.26 0.15 0.00 -0.12 -0.31 0.08 0.22 0.14 0.06 36 1 0.26 0.05 -0.17 -0.12 -0.22 0.27 0.17 0.12 -0.17 37 1 0.24 0.09 -0.09 -0.10 -0.13 0.33 0.10 0.07 -0.07 38 1 -0.09 0.02 -0.02 0.06 -0.06 -0.16 0.03 0.03 0.03 39 1 -0.01 -0.26 -0.08 -0.05 0.04 -0.08 0.10 -0.17 -0.06 40 1 -0.06 0.15 0.04 0.07 -0.04 0.00 0.09 0.06 0.05 41 1 -0.03 -0.19 -0.05 -0.07 0.04 -0.01 0.08 -0.18 -0.02 42 1 -0.15 -0.06 -0.11 -0.04 -0.23 -0.11 -0.09 0.03 -0.04 43 1 0.02 -0.12 0.08 0.03 -0.05 -0.00 0.03 -0.02 -0.01 44 1 0.13 0.20 0.15 -0.03 0.23 0.25 0.01 0.10 0.04 45 1 0.10 -0.01 0.06 -0.00 0.00 0.00 -0.05 0.00 -0.10 46 1 0.02 -0.06 0.10 -0.01 -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 -0.18 48 1 -0.01 -0.07 0.04 -0.00 -0.02 -0.00 -0.19 -0.01 -0.13 13 14 15 A A A Frequencies -- 143.3299 156.5701 187.1422 Red. masses -- 8.2433 6.2758 6.7747 Frc consts -- 0.0998 0.0906 0.1398 IR Inten -- 5.9017 3.3199 0.2049 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 0.05 0.00 2 9 -0.07 0.03 0.00 -0.11 0.07 -0.00 -0.04 -0.19 -0.02 3 9 -0.03 -0.06 -0.05 -0.06 -0.10 -0.06 -0.05 0.14 -0.03 4 8 -0.05 -0.05 -0.05 -0.06 -0.06 -0.09 -0.11 0.09 -0.06 5 7 0.12 -0.02 0.04 0.05 -0.00 -0.03 0.23 0.14 0.09 6 7 -0.07 0.29 0.07 0.04 -0.12 0.07 -0.01 0.06 0.00 7 7 0.07 -0.05 0.01 0.02 0.03 -0.01 0.10 0.09 0.02 8 7 0.05 -0.11 -0.00 0.01 -0.05 0.03 -0.01 -0.15 -0.02 9 7 0.01 0.24 0.17 0.11 -0.14 0.11 0.00 -0.05 0.01 10 6 -0.02 -0.02 -0.02 -0.02 -0.02 -0.04 -0.03 0.09 -0.00 11 6 0.01 0.01 0.01 0.03 0.00 0.01 -0.02 0.11 0.02 12 6 0.08 -0.04 -0.02 0.04 -0.00 -0.07 0.14 0.08 -0.00 13 6 -0.04 0.02 0.01 -0.06 0.01 -0.01 -0.03 0.02 0.04 14 6 0.15 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 0.10 0.00 16 6 -0.05 0.02 -0.00 -0.08 0.03 -0.01 -0.04 -0.07 0.00 17 6 -0.05 0.07 0.02 -0.10 0.11 0.02 0.01 -0.14 -0.01 18 6 -0.05 0.25 0.04 0.07 -0.16 0.03 0.01 -0.05 0.00 19 6 -0.05 -0.00 -0.02 -0.08 -0.00 -0.03 -0.04 -0.05 -0.03 20 6 -0.05 0.08 0.01 -0.10 0.13 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 -0.09 -0.00 23 6 -0.05 0.01 -0.02 -0.09 0.01 -0.02 -0.02 -0.05 -0.03 24 6 -0.04 0.12 -0.01 0.04 -0.10 -0.01 0.01 -0.06 0.00 25 6 0.03 -0.10 -0.01 -0.00 -0.00 0.02 -0.05 -0.09 -0.04 26 6 -0.01 -0.00 -0.04 0.05 -0.00 -0.04 0.00 -0.02 0.00 27 6 -0.05 -0.01 -0.03 -0.02 -0.03 -0.00 -0.01 -0.03 0.00 28 6 0.01 -0.18 -0.09 0.00 0.12 -0.07 -0.02 0.03 -0.00 29 6 -0.02 -0.19 -0.07 -0.06 0.10 -0.04 -0.03 0.03 0.00 30 6 -0.00 -0.23 -0.10 -0.04 0.15 -0.07 -0.03 0.05 0.00 31 6 -0.01 -0.06 -0.02 -0.00 0.05 -0.03 -0.02 0.02 0.00 32 1 -0.00 -0.03 -0.03 -0.01 -0.04 -0.05 -0.01 0.15 0.05 33 1 0.10 -0.09 -0.07 0.05 -0.02 -0.12 0.18 -0.04 -0.08 34 1 0.11 -0.05 -0.01 0.08 0.00 -0.05 0.16 0.08 0.01 35 1 0.24 0.04 0.09 0.39 0.04 0.15 -0.19 0.08 -0.04 36 1 0.20 0.02 -0.11 0.27 0.14 -0.22 -0.10 -0.05 0.18 37 1 0.13 0.02 0.04 0.07 0.00 0.02 0.04 0.11 0.06 38 1 -0.01 -0.03 -0.03 -0.03 -0.05 -0.09 -0.10 0.09 -0.03 39 1 -0.06 0.10 0.02 -0.12 0.16 0.02 0.03 -0.20 -0.01 40 1 -0.04 -0.04 -0.03 -0.06 -0.05 -0.03 -0.06 -0.03 -0.03 41 1 -0.05 0.11 0.01 -0.10 0.20 0.03 0.07 -0.29 -0.08 42 1 0.13 -0.05 0.05 0.07 -0.09 -0.02 0.26 0.00 0.10 43 1 0.02 0.04 0.02 0.10 -0.13 0.03 0.02 -0.17 -0.01 44 1 -0.01 -0.13 -0.04 -0.03 0.02 0.05 -0.18 -0.16 -0.10 45 1 0.00 0.05 -0.04 0.09 -0.03 -0.04 0.01 -0.03 0.00 46 1 -0.07 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 -0.10 -0.01 0.06 -0.01 48 1 -0.03 -0.25 -0.08 -0.11 0.13 -0.04 -0.04 0.04 0.00 16 17 18 A A A Frequencies -- 201.1472 211.6292 222.9947 Red. masses -- 4.3776 3.1345 1.5395 Frc consts -- 0.1044 0.0827 0.0451 IR Inten -- 4.2122 2.8867 0.5461 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 -0.00 0.06 0.03 0.04 0.02 0.02 -0.00 2 9 -0.10 -0.07 0.12 0.04 0.00 -0.04 -0.01 0.02 0.04 3 9 0.07 0.05 -0.10 -0.01 -0.00 0.03 0.03 0.01 -0.02 4 8 -0.04 -0.10 -0.05 0.02 -0.01 0.02 -0.01 -0.02 -0.01 5 7 0.02 0.06 -0.11 0.01 0.00 0.04 -0.00 -0.01 -0.03 6 7 -0.01 -0.06 -0.02 -0.09 0.02 -0.02 -0.02 0.03 -0.02 7 7 -0.04 0.15 -0.06 0.02 -0.02 0.02 -0.01 0.01 -0.02 8 7 -0.04 -0.00 0.05 0.00 -0.01 -0.01 0.01 -0.00 0.01 9 7 -0.03 0.03 -0.03 -0.08 -0.02 -0.09 -0.05 -0.02 -0.01 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 0.00 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 0.13 -0.00 0.02 -0.03 0.01 -0.02 0.02 14 6 0.01 0.04 -0.06 0.11 0.02 0.04 0.08 0.01 -0.00 15 6 0.01 -0.09 -0.00 -0.05 0.03 0.05 -0.01 0.04 0.01 16 6 -0.03 -0.05 0.10 0.01 0.01 -0.03 0.00 -0.02 0.02 17 6 0.06 -0.02 0.12 -0.01 -0.00 -0.04 0.02 0.01 0.03 18 6 -0.02 0.02 -0.03 -0.04 -0.01 -0.10 -0.01 -0.01 -0.03 19 6 -0.02 -0.04 0.02 0.01 0.01 -0.01 0.01 -0.03 0.00 20 6 0.09 0.01 0.05 -0.01 -0.02 -0.02 0.02 0.04 0.02 21 6 0.02 -0.03 -0.05 0.00 0.01 0.02 0.01 -0.02 -0.01 22 6 -0.01 0.07 -0.02 0.05 -0.03 -0.08 0.02 -0.03 -0.03 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 -0.06 -0.02 -0.10 -0.02 -0.02 -0.03 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 -0.12 -0.03 -0.02 -0.05 -0.02 -0.00 27 6 0.01 0.02 -0.02 0.02 0.00 -0.09 -0.01 -0.01 -0.03 28 6 -0.01 -0.03 0.02 -0.08 -0.02 0.10 -0.04 -0.00 0.04 29 6 0.03 -0.01 0.01 0.07 0.02 0.02 0.00 0.01 0.01 30 6 0.02 -0.04 0.03 0.01 0.01 0.11 -0.02 0.01 0.04 31 6 0.01 -0.02 0.02 -0.00 -0.00 0.10 -0.03 0.00 0.04 32 1 -0.01 -0.07 -0.03 -0.06 0.00 0.00 0.02 -0.03 -0.01 33 1 0.06 0.12 -0.13 -0.00 -0.02 0.02 0.01 0.01 -0.04 34 1 0.10 0.16 -0.02 -0.01 -0.02 0.01 0.03 0.02 -0.01 35 1 0.31 -0.07 0.13 0.49 -0.12 0.28 -0.33 0.29 -0.19 36 1 0.06 0.36 -0.30 0.22 0.29 -0.29 0.03 -0.45 0.28 37 1 -0.33 -0.10 -0.06 -0.23 -0.09 0.16 0.60 0.20 -0.10 38 1 -0.03 -0.10 -0.11 0.03 -0.01 0.01 -0.00 -0.02 -0.00 39 1 0.10 -0.03 0.16 -0.02 -0.01 -0.05 0.02 0.02 0.04 40 1 -0.06 -0.05 -0.03 0.02 0.01 0.01 0.00 -0.03 -0.01 41 1 0.13 0.04 0.04 -0.02 -0.04 -0.02 0.02 0.07 0.03 42 1 0.07 -0.11 -0.08 -0.00 0.03 0.03 0.01 -0.03 -0.02 43 1 -0.01 0.13 -0.02 0.11 -0.06 -0.13 0.04 -0.05 -0.05 44 1 -0.13 0.17 0.11 0.01 -0.05 -0.03 -0.00 0.03 0.03 45 1 -0.06 0.01 -0.00 -0.21 -0.05 -0.03 -0.08 -0.03 -0.01 46 1 0.02 0.04 -0.04 0.06 0.01 -0.15 0.00 -0.01 -0.04 47 1 -0.02 -0.04 0.04 -0.13 -0.03 0.17 -0.06 -0.00 0.05 48 1 0.05 -0.02 0.01 0.16 0.04 0.03 0.03 0.02 0.01 19 20 21 A A A Frequencies -- 238.7674 240.0649 278.7184 Red. masses -- 5.6012 5.3785 6.7483 Frc consts -- 0.1881 0.1826 0.3089 IR Inten -- 0.6482 0.3523 0.3782 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.03 0.06 -0.09 0.06 -0.12 -0.03 -0.08 0.05 2 9 0.06 -0.22 -0.08 0.00 -0.12 0.07 0.05 0.01 -0.01 3 9 0.00 -0.17 -0.03 0.11 -0.07 -0.07 0.01 0.01 -0.01 4 8 0.02 -0.03 0.01 -0.04 -0.00 -0.04 0.02 -0.11 0.01 5 7 0.02 0.04 -0.02 -0.05 -0.07 -0.01 -0.01 -0.03 -0.03 6 7 -0.01 -0.08 0.02 0.02 0.17 -0.05 -0.10 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 -0.02 -0.01 0.01 0.02 0.02 -0.00 0.01 -0.01 0.01 9 7 -0.00 0.02 -0.02 -0.01 -0.05 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 0.02 11 6 -0.01 -0.03 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 -0.01 0.07 -0.01 0.01 -0.00 14 6 -0.02 0.05 -0.05 0.10 -0.11 0.09 -0.10 0.10 -0.07 15 6 -0.00 -0.08 0.04 0.01 0.16 -0.08 -0.07 0.02 0.05 16 6 -0.04 0.14 0.01 0.00 0.05 0.09 0.00 -0.00 0.00 17 6 -0.02 0.00 -0.02 0.05 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 0.37 0.08 -0.02 0.19 0.08 0.01 -0.01 0.01 20 6 -0.02 -0.05 -0.02 0.07 0.03 0.04 0.01 -0.01 -0.00 21 6 0.01 -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 -0.12 -0.03 -0.07 0.18 0.04 23 6 -0.05 0.12 0.02 0.05 0.09 0.04 0.01 -0.00 0.00 24 6 -0.01 0.03 -0.02 0.02 -0.06 0.02 0.01 -0.13 -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 0.02 -0.01 0.02 -0.05 0.01 0.06 -0.22 -0.06 27 6 0.01 0.03 -0.01 -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 0.02 -0.00 0.00 -0.05 0.01 -0.00 0.06 0.01 -0.01 30 6 0.02 -0.03 0.01 -0.05 0.06 -0.01 0.02 0.26 0.01 31 6 0.02 -0.02 0.01 -0.05 0.04 -0.01 0.04 0.23 -0.00 32 1 -0.03 -0.06 -0.02 0.07 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 0.03 -0.01 -0.03 -0.07 -0.02 0.04 0.02 0.01 35 1 -0.28 0.26 -0.15 0.36 -0.36 0.17 -0.14 0.20 -0.04 36 1 -0.07 -0.15 0.13 0.16 0.02 -0.10 -0.12 0.18 -0.05 37 1 0.26 0.13 -0.20 -0.16 -0.16 0.33 -0.11 0.06 -0.22 38 1 0.01 -0.04 -0.02 -0.04 -0.00 -0.02 0.06 -0.10 -0.04 39 1 -0.01 -0.10 -0.05 0.09 -0.04 0.09 0.01 -0.01 -0.00 40 1 -0.09 0.42 0.10 -0.05 0.21 0.06 0.00 -0.01 -0.00 41 1 0.02 -0.26 -0.07 0.10 -0.06 0.01 0.00 -0.02 -0.00 42 1 0.04 -0.03 -0.01 -0.07 -0.01 -0.01 -0.00 -0.05 -0.02 43 1 0.04 0.12 -0.00 -0.06 -0.25 -0.01 -0.07 0.17 0.04 44 1 -0.06 0.04 0.02 0.08 -0.00 0.01 0.02 0.03 0.04 45 1 -0.03 0.02 -0.01 0.03 -0.06 0.01 0.10 -0.37 -0.07 46 1 0.01 0.04 -0.03 -0.03 -0.09 0.04 0.13 -0.32 -0.08 47 1 -0.01 -0.03 0.02 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 -- 285.0834 289.1094 302.2937 Red. masses -- 8.1582 4.1418 7.7011 Frc consts -- 0.3907 0.2040 0.4146 IR Inten -- 0.6846 0.1734 4.4191 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 0.08 -0.07 2 9 -0.08 -0.00 -0.00 -0.05 -0.01 -0.01 -0.19 -0.04 -0.01 3 9 -0.05 -0.03 0.03 -0.04 -0.02 0.04 -0.10 -0.04 0.14 4 8 -0.01 0.13 -0.02 0.08 0.05 0.09 0.38 -0.15 0.22 5 7 0.00 -0.00 -0.01 0.06 0.12 0.04 0.05 0.00 -0.12 6 7 0.15 0.01 -0.06 0.00 -0.07 -0.03 0.01 0.14 -0.03 7 7 -0.00 0.00 -0.01 0.00 0.12 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 0.00 -0.01 0.05 12 6 0.00 -0.01 -0.00 -0.01 0.04 0.04 0.00 0.01 0.01 13 6 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.03 0.02 -0.02 14 6 -0.07 -0.04 -0.01 0.23 -0.16 0.09 -0.04 0.10 -0.04 15 6 0.16 -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 -0.02 0.00 -0.01 -0.02 -0.00 -0.01 18 6 0.09 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 0.02 -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 0.25 -0.00 -0.09 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 -0.02 24 6 0.05 -0.04 0.03 -0.00 -0.01 -0.01 0.02 -0.00 0.02 25 6 -0.00 0.00 -0.01 -0.07 0.03 -0.03 -0.03 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 -0.12 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 -0.24 0.04 0.08 0.03 0.05 -0.01 -0.03 -0.02 -0.00 32 1 0.13 0.08 0.02 0.01 -0.05 -0.01 0.07 -0.07 0.07 33 1 -0.00 -0.01 0.06 0.01 -0.03 0.08 0.00 -0.05 0.12 34 1 -0.05 -0.03 -0.03 -0.07 0.08 0.04 -0.15 0.08 0.01 35 1 -0.02 -0.19 -0.06 0.26 -0.16 0.11 -0.02 0.16 0.02 36 1 -0.12 0.13 0.04 0.31 -0.42 0.00 -0.05 0.23 -0.06 37 1 -0.24 -0.10 0.02 0.39 -0.04 0.29 -0.12 0.04 -0.16 38 1 -0.07 0.12 0.04 0.04 0.03 0.07 0.39 -0.17 -0.01 39 1 -0.04 0.00 -0.02 -0.03 0.01 -0.02 -0.04 0.00 -0.04 40 1 0.00 0.03 -0.00 0.00 -0.00 -0.01 0.02 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 -0.18 -0.08 43 1 0.12 0.37 -0.01 -0.14 0.23 0.04 0.03 -0.27 -0.03 44 1 -0.01 0.00 -0.01 -0.13 -0.01 -0.06 -0.09 0.11 0.11 45 1 -0.02 -0.21 0.07 0.03 -0.08 -0.02 0.01 0.04 0.03 46 1 -0.12 -0.19 0.11 0.03 -0.05 -0.02 -0.03 0.00 0.05 47 1 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.02 0.02 -0.02 48 1 -0.10 -0.04 0.02 0.01 -0.01 -0.01 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 316.2297 337.8681 366.0156 Red. masses -- 7.6522 7.1670 5.4419 Frc consts -- 0.4509 0.4820 0.4295 IR Inten -- 1.2716 11.0803 3.8445 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 0.24 0.10 -0.06 0.05 -0.04 -0.01 3 9 0.01 -0.03 0.14 -0.02 0.02 -0.19 -0.09 0.10 -0.15 4 8 0.01 0.37 -0.02 -0.07 0.20 0.25 0.13 0.02 -0.01 5 7 -0.01 -0.12 -0.16 0.08 -0.02 -0.19 -0.10 -0.12 -0.04 6 7 -0.06 -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 -0.01 8 7 0.09 -0.04 0.06 0.06 -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 -0.07 -0.06 0.11 0.07 0.09 -0.00 11 6 0.00 0.07 -0.07 -0.00 -0.04 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 0.01 -0.05 -0.08 -0.01 -0.03 0.21 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 0.04 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 -0.08 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 -0.06 0.05 20 6 0.03 0.00 -0.03 -0.05 0.02 0.08 -0.03 -0.20 0.05 21 6 0.06 -0.14 -0.08 0.14 -0.13 -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 -0.02 -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 0.04 0.00 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 -0.00 -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 0.04 -0.09 0.03 -0.03 0.11 0.02 33 1 -0.03 -0.07 0.16 -0.02 -0.19 0.09 0.09 0.29 -0.20 34 1 -0.19 -0.12 -0.13 -0.21 0.15 0.09 0.36 0.04 0.04 35 1 -0.03 -0.18 -0.04 0.07 -0.09 0.06 0.05 0.04 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 0.14 -0.11 -0.08 0.04 0.14 0.08 0.14 38 1 -0.10 0.36 0.16 -0.27 0.15 0.27 0.22 0.04 -0.01 39 1 0.04 0.04 0.03 -0.05 -0.02 -0.00 -0.14 0.18 0.05 40 1 0.05 0.06 -0.04 -0.07 -0.00 0.11 -0.00 -0.07 0.10 41 1 0.06 -0.00 -0.04 -0.10 0.05 0.10 -0.01 -0.32 0.03 42 1 0.08 -0.22 -0.11 0.23 -0.25 -0.12 -0.13 -0.08 -0.06 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 0.02 -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 -- 392.0535 403.2489 405.9559 Red. masses -- 6.3381 4.8538 3.0647 Frc consts -- 0.5740 0.4650 0.2976 IR Inten -- 0.8462 5.0888 0.3308 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.05 -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 0.02 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 0.04 -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 0.14 0.13 -0.01 -0.03 -0.03 12 6 0.02 -0.00 -0.04 0.05 0.05 -0.03 -0.02 -0.01 0.00 13 6 0.06 -0.11 -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 -0.05 0.02 0.02 -0.08 -0.03 -0.00 0.01 0.01 17 6 -0.04 -0.12 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 0.00 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 -0.01 -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 -0.02 -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 -0.02 0.07 -0.03 -0.04 0.21 0.03 28 6 -0.03 -0.03 0.00 -0.04 0.07 0.01 -0.04 0.20 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 -0.04 -0.04 33 1 0.01 0.02 0.02 0.04 0.11 -0.15 -0.01 -0.03 0.04 34 1 0.01 -0.10 -0.09 0.18 0.03 0.01 -0.06 -0.02 -0.01 35 1 -0.11 -0.28 -0.26 -0.00 0.26 0.19 -0.00 -0.05 -0.04 36 1 -0.13 -0.08 -0.01 -0.01 0.25 0.14 -0.00 -0.05 -0.03 37 1 -0.14 -0.16 -0.09 -0.01 0.19 0.08 -0.00 -0.04 -0.02 38 1 0.23 0.08 -0.01 -0.00 0.00 -0.05 0.01 -0.00 0.01 39 1 -0.09 -0.14 -0.04 0.03 -0.29 -0.07 -0.01 0.05 0.01 40 1 0.05 -0.01 0.18 0.02 -0.01 0.02 -0.00 0.00 0.00 41 1 -0.14 0.10 0.17 -0.06 0.25 0.08 0.01 -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 0.07 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 0.16 -0.04 -0.08 0.41 0.06 47 1 -0.05 -0.05 0.03 -0.07 0.14 0.03 -0.08 0.42 0.04 48 1 0.06 0.01 -0.02 0.05 -0.09 -0.02 0.08 -0.45 -0.05 31 32 33 A A A Frequencies -- 424.8813 447.1552 465.1979 Red. masses -- 2.5052 5.5691 5.0572 Frc consts -- 0.2665 0.6561 0.6448 IR Inten -- 2.8675 0.4455 1.4594 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 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 0.00 -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 -0.01 -0.01 -0.00 -0.03 5 7 -0.04 -0.03 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 6 7 0.00 0.04 0.01 0.20 0.02 0.13 0.03 -0.12 -0.02 7 7 -0.02 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.00 -0.00 8 7 0.01 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 -0.12 -0.01 10 6 0.01 -0.03 0.08 0.01 -0.03 0.05 0.01 0.02 -0.00 11 6 0.03 -0.07 -0.02 0.13 0.01 -0.00 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 -0.00 0.01 0.05 0.05 15 6 0.01 -0.04 -0.00 0.13 0.04 -0.01 0.02 -0.06 -0.00 16 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.02 0.01 -0.01 -0.01 17 6 0.03 -0.04 0.01 -0.01 0.12 0.04 -0.00 0.01 0.00 18 6 0.00 0.02 0.01 0.12 -0.01 0.17 -0.01 0.06 0.01 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 -0.04 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 -0.01 0.20 0.02 -0.15 -0.01 23 6 -0.02 0.04 -0.05 0.01 -0.06 -0.04 -0.00 -0.01 0.01 24 6 -0.01 0.02 -0.01 -0.03 -0.01 -0.16 -0.06 0.32 0.03 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 -0.00 27 6 -0.00 0.00 -0.01 -0.01 0.02 -0.20 -0.01 0.03 -0.00 28 6 -0.01 -0.01 -0.00 -0.08 -0.00 0.00 0.03 -0.19 -0.02 29 6 0.01 -0.02 -0.01 0.06 0.03 -0.09 0.04 -0.19 -0.02 30 6 -0.00 0.01 0.00 -0.01 -0.01 0.03 -0.02 0.11 0.01 31 6 -0.00 0.02 0.01 0.03 -0.03 0.14 -0.06 0.29 0.04 32 1 0.04 -0.10 -0.03 0.21 -0.03 0.04 -0.01 0.05 0.05 33 1 0.16 0.31 -0.44 -0.04 -0.07 0.18 -0.02 -0.03 0.09 34 1 0.58 0.23 0.20 -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 0.01 0.09 0.07 36 1 -0.02 -0.04 -0.03 -0.09 0.10 0.11 0.02 0.04 0.04 37 1 -0.04 -0.09 -0.06 -0.10 -0.05 -0.04 0.04 0.05 0.03 38 1 -0.16 0.03 0.11 -0.07 -0.08 -0.05 0.01 0.00 -0.02 39 1 0.05 -0.07 0.02 -0.04 0.22 0.06 -0.02 0.04 -0.00 40 1 -0.04 -0.00 -0.09 -0.05 0.12 -0.01 0.01 0.03 0.03 41 1 0.08 0.07 -0.05 0.06 -0.07 -0.05 -0.01 -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 -0.03 0.32 0.01 -0.14 -0.00 44 1 0.06 0.02 -0.01 -0.03 0.01 0.01 -0.00 -0.00 0.01 45 1 -0.01 -0.03 -0.01 -0.24 -0.02 -0.14 0.03 -0.21 -0.03 46 1 0.00 -0.01 -0.02 0.03 0.05 -0.27 0.04 -0.18 -0.03 47 1 -0.01 -0.02 0.00 -0.13 -0.00 0.07 0.09 -0.48 -0.05 48 1 0.02 -0.04 -0.01 0.18 0.07 -0.08 0.10 -0.48 -0.06 34 35 36 A A A Frequencies -- 478.3722 517.1849 528.4991 Red. masses -- 3.0544 6.2515 4.7839 Frc consts -- 0.4118 0.9852 0.7873 IR Inten -- 11.0171 6.4864 18.3502 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 -0.01 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 -0.17 -0.04 0.02 0.18 0.03 0.01 4 8 0.00 -0.03 -0.00 0.08 0.01 -0.02 0.09 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 0.01 -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 -0.09 0.02 -0.03 12 6 -0.02 -0.00 0.04 -0.04 -0.02 -0.03 0.00 -0.01 -0.15 13 6 -0.05 0.19 0.05 -0.06 -0.05 0.11 -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 0.12 -0.01 16 6 -0.05 0.21 0.05 0.00 -0.05 0.19 -0.05 -0.01 0.08 17 6 0.04 -0.17 -0.04 -0.07 -0.05 0.10 -0.09 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 -0.15 -0.04 0.02 0.05 -0.19 -0.02 -0.03 0.07 20 6 -0.02 0.09 0.02 -0.02 0.06 -0.24 -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 -0.25 0.11 0.02 0.04 24 6 0.00 0.01 -0.02 -0.00 0.01 0.01 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 -0.00 -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 -0.01 0.01 31 6 -0.00 0.01 0.02 -0.00 0.01 -0.00 -0.03 0.03 0.06 32 1 0.01 -0.01 -0.04 -0.01 0.05 -0.03 -0.03 -0.02 -0.01 33 1 -0.02 -0.03 0.16 -0.04 -0.06 0.08 0.04 0.00 -0.59 34 1 -0.13 -0.02 -0.00 -0.12 -0.07 -0.08 0.37 0.08 0.02 35 1 0.01 -0.07 -0.05 -0.00 -0.04 -0.02 0.03 -0.02 0.01 36 1 0.01 -0.07 -0.02 -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 -0.19 -0.10 -0.21 0.33 0.09 0.13 0.17 0.05 0.17 39 1 0.12 -0.55 -0.13 0.08 -0.04 0.24 -0.02 0.00 -0.07 40 1 0.10 -0.55 -0.14 -0.20 0.05 -0.39 -0.13 -0.05 -0.04 41 1 0.01 -0.01 -0.01 0.23 0.14 -0.31 -0.26 -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 0.11 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 -0.00 -0.03 -0.00 -0.00 0.01 0.01 0.01 -0.04 47 1 -0.00 -0.02 0.00 0.00 -0.02 -0.00 0.04 -0.05 -0.02 48 1 0.03 -0.01 -0.01 -0.00 -0.02 0.00 0.07 -0.03 -0.04 37 38 39 A A A Frequencies -- 540.6103 554.2572 568.2609 Red. masses -- 8.8744 1.2182 4.6886 Frc consts -- 1.5281 0.2205 0.8920 IR Inten -- 11.4072 144.6934 18.8725 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 0.05 2 9 -0.00 -0.00 0.01 0.00 0.00 -0.03 0.01 0.03 -0.08 3 9 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.03 4 8 0.01 0.01 0.01 -0.04 0.00 -0.04 0.00 -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 -0.03 7 7 0.00 0.00 0.00 -0.00 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 0.01 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 -0.03 0.03 0.03 0.05 -0.08 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 -0.01 0.04 14 6 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.03 -0.05 15 6 0.01 0.02 -0.01 0.00 -0.04 0.00 -0.02 0.17 -0.02 16 6 -0.01 0.01 0.01 -0.03 0.02 -0.01 -0.06 -0.04 -0.03 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 0.02 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 0.06 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 0.08 -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 0.02 27 6 -0.17 -0.05 0.15 0.00 -0.01 -0.01 -0.03 0.09 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 -0.01 0.01 -0.07 0.01 30 6 0.09 0.02 -0.05 -0.00 0.01 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 0.01 32 1 0.02 -0.01 0.00 -0.02 -0.02 0.02 0.06 0.01 -0.07 33 1 0.00 -0.00 -0.06 -0.00 -0.01 0.01 -0.01 0.01 0.06 34 1 0.03 0.00 0.00 -0.01 -0.02 -0.04 -0.03 0.01 0.01 35 1 -0.01 -0.02 -0.02 0.01 0.04 0.04 -0.01 -0.17 -0.13 36 1 -0.01 0.01 0.01 0.01 0.01 -0.02 -0.03 -0.04 0.02 37 1 -0.01 -0.01 -0.02 0.01 -0.00 -0.02 -0.06 -0.03 0.06 38 1 -0.02 -0.00 -0.00 0.75 0.26 0.58 0.26 0.04 0.12 39 1 -0.00 -0.00 -0.01 0.06 -0.01 0.04 0.08 0.01 0.08 40 1 -0.01 -0.02 -0.01 -0.01 -0.08 -0.01 -0.08 0.01 -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 -0.01 -0.00 43 1 0.04 0.01 0.15 -0.00 -0.04 0.02 -0.00 0.16 -0.04 44 1 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 0.00 0.00 45 1 -0.17 -0.03 -0.00 0.00 -0.01 -0.01 -0.09 0.42 0.05 46 1 -0.12 -0.03 0.07 0.00 -0.02 -0.01 -0.08 0.41 0.05 47 1 -0.37 -0.09 0.15 0.00 0.01 -0.00 -0.06 0.22 0.04 48 1 -0.34 -0.08 0.13 0.01 0.00 -0.01 -0.06 0.21 0.04 40 41 42 A A A Frequencies -- 574.1198 578.4080 609.6677 Red. masses -- 7.1093 4.3061 4.5644 Frc consts -- 1.3806 0.8488 0.9996 IR Inten -- 0.4260 5.7286 12.4533 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 -0.04 -0.04 0.10 2 9 -0.00 -0.00 0.01 0.02 0.04 -0.10 -0.04 -0.05 0.09 3 9 -0.01 -0.00 -0.01 0.01 -0.02 0.05 -0.01 0.02 -0.07 4 8 -0.00 0.00 -0.00 0.04 -0.05 0.01 -0.12 -0.06 0.04 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 6 7 -0.02 0.01 -0.03 0.02 -0.07 -0.06 0.05 0.00 -0.12 7 7 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.02 8 7 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 9 7 -0.08 -0.01 -0.14 0.01 0.07 -0.01 0.04 0.01 -0.01 10 6 0.01 0.00 0.00 -0.03 0.03 0.01 0.01 -0.05 0.07 11 6 -0.02 -0.01 0.01 0.04 0.11 -0.12 0.14 -0.02 0.01 12 6 0.00 0.00 0.01 -0.01 0.02 0.01 0.03 0.02 0.07 13 6 0.01 0.00 -0.00 -0.04 -0.03 0.05 0.06 0.03 -0.08 14 6 0.00 0.00 0.00 -0.00 -0.03 -0.06 0.01 -0.01 -0.01 15 6 -0.01 -0.02 -0.01 -0.02 0.22 -0.04 0.08 0.15 -0.05 16 6 0.01 -0.01 -0.00 -0.10 -0.07 -0.03 0.14 0.11 0.02 17 6 -0.00 -0.00 0.00 0.08 -0.00 0.06 -0.09 -0.01 -0.11 18 6 -0.01 0.01 -0.03 0.00 -0.06 -0.03 0.01 -0.06 -0.06 19 6 0.01 0.01 -0.00 -0.12 -0.01 0.02 0.17 0.03 -0.01 20 6 -0.00 -0.00 0.00 0.09 0.01 0.04 -0.12 -0.01 -0.05 21 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 22 6 -0.02 0.00 -0.04 -0.02 0.01 -0.03 -0.05 0.02 -0.07 23 6 -0.01 0.00 -0.00 0.01 0.02 -0.00 -0.01 -0.04 0.02 24 6 0.07 -0.02 0.12 -0.04 0.12 0.03 -0.03 0.02 0.02 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 -0.05 0.00 0.03 27 6 0.09 0.01 0.10 0.00 -0.04 0.02 -0.01 0.00 0.03 28 6 -0.14 -0.00 -0.20 -0.03 -0.00 -0.01 -0.05 -0.02 0.00 29 6 -0.05 0.02 -0.25 -0.02 0.01 0.00 -0.02 -0.02 0.02 30 6 -0.07 -0.02 -0.16 -0.03 0.17 0.01 -0.00 0.03 -0.00 31 6 0.22 0.01 0.51 0.06 -0.18 -0.01 0.02 -0.00 -0.04 32 1 -0.02 0.00 0.01 0.08 0.05 -0.11 0.25 -0.09 0.07 33 1 0.00 0.00 0.02 -0.01 0.01 0.04 0.03 0.06 0.00 34 1 -0.01 -0.00 0.00 -0.03 0.01 0.01 0.08 0.10 0.13 35 1 0.01 0.03 0.03 -0.01 -0.24 -0.18 -0.04 -0.08 -0.09 36 1 0.01 -0.01 -0.02 -0.04 -0.07 0.04 -0.07 0.13 0.11 37 1 0.02 0.01 -0.00 -0.07 -0.01 0.13 -0.10 -0.08 -0.08 38 1 -0.05 -0.01 -0.03 0.16 -0.02 -0.03 0.33 0.09 0.40 39 1 -0.01 0.00 -0.01 0.12 0.01 0.11 -0.16 0.02 -0.16 40 1 0.02 0.01 0.01 -0.18 0.03 -0.03 0.29 -0.02 0.08 41 1 0.00 -0.00 -0.00 0.14 0.02 0.03 -0.23 0.01 -0.01 42 1 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 43 1 0.03 -0.02 -0.07 -0.01 0.26 -0.05 0.01 0.18 -0.12 44 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.02 0.01 45 1 0.24 0.07 0.15 0.07 -0.33 -0.02 -0.03 -0.06 0.02 46 1 -0.04 0.01 0.27 0.06 -0.32 -0.01 0.00 -0.05 0.02 47 1 -0.02 0.07 -0.37 0.03 -0.31 -0.04 -0.05 -0.10 0.02 48 1 -0.25 0.01 -0.27 0.01 -0.28 -0.03 -0.04 -0.08 0.01 43 44 45 A A A Frequencies -- 610.6913 626.4752 637.7746 Red. masses -- 5.3930 5.5686 3.6692 Frc consts -- 1.1850 1.2877 0.8793 IR Inten -- 7.6791 12.0297 13.3537 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.01 0.05 -0.05 0.01 0.11 -0.01 -0.01 -0.01 2 9 0.03 -0.04 -0.06 0.02 0.04 0.00 -0.01 0.02 -0.00 3 9 0.00 0.04 0.05 0.12 -0.01 0.03 -0.05 -0.04 -0.02 4 8 0.06 0.08 0.01 0.05 -0.00 -0.01 0.00 0.05 0.02 5 7 -0.03 -0.04 -0.01 0.01 0.02 0.02 -0.05 -0.07 -0.05 6 7 0.03 0.02 -0.08 0.08 0.04 -0.13 -0.00 0.00 -0.01 7 7 0.03 0.06 0.06 -0.01 -0.03 -0.01 0.05 0.08 0.07 8 7 -0.03 -0.00 -0.03 0.01 0.00 0.01 -0.04 -0.02 -0.04 9 7 0.03 0.00 -0.01 0.05 0.01 -0.01 0.00 0.00 0.00 10 6 0.02 -0.10 -0.07 0.01 0.04 -0.00 0.00 -0.10 -0.04 11 6 0.12 -0.03 0.07 0.13 0.05 0.01 0.03 -0.07 0.06 12 6 -0.02 -0.11 -0.16 0.00 0.02 0.01 -0.02 -0.11 -0.12 13 6 -0.02 -0.09 0.02 -0.12 0.02 -0.00 0.04 0.02 0.02 14 6 0.00 0.06 0.07 0.03 0.04 0.06 -0.01 0.01 0.02 15 6 0.09 -0.03 -0.01 0.17 -0.21 -0.11 -0.00 0.09 0.04 16 6 -0.15 0.30 0.08 -0.09 -0.15 0.01 0.04 -0.02 -0.02 17 6 0.04 -0.00 0.05 -0.07 0.06 -0.04 0.02 0.11 0.07 18 6 -0.02 0.03 -0.05 -0.02 0.16 -0.03 0.01 -0.06 -0.02 19 6 -0.09 -0.02 0.01 -0.11 -0.07 0.03 0.05 -0.07 -0.04 20 6 0.04 0.06 0.03 -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 -0.04 -0.01 -0.06 -0.04 -0.05 -0.07 -0.01 0.01 -0.01 23 6 0.07 -0.25 -0.07 0.02 0.21 0.05 -0.08 0.25 0.06 24 6 -0.01 -0.01 0.01 -0.01 -0.04 0.01 -0.00 0.01 0.00 25 6 -0.02 -0.01 -0.02 0.01 -0.00 0.01 -0.03 -0.01 -0.02 26 6 -0.03 -0.02 0.02 -0.05 -0.06 0.03 -0.01 0.02 0.01 27 6 0.00 -0.01 0.02 -0.00 -0.03 0.02 0.00 0.01 0.00 28 6 -0.04 -0.00 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 -0.01 -0.01 0.01 -0.05 -0.01 -0.00 0.02 -0.00 31 6 0.01 0.01 -0.03 0.02 0.02 -0.05 -0.00 -0.00 -0.00 32 1 0.13 0.02 0.11 0.17 0.06 0.05 0.04 -0.05 0.09 33 1 -0.02 -0.10 -0.28 0.00 0.00 0.08 -0.03 -0.07 -0.23 34 1 0.09 -0.12 -0.13 -0.05 -0.01 -0.02 0.08 -0.10 -0.09 35 1 -0.05 0.12 0.06 -0.00 -0.02 -0.01 -0.04 0.12 0.06 36 1 -0.06 0.22 0.14 -0.01 0.07 0.13 -0.03 0.14 0.03 37 1 -0.06 -0.02 -0.12 -0.00 0.03 0.07 -0.03 -0.05 -0.16 38 1 -0.25 -0.00 -0.04 0.04 -0.01 -0.09 -0.20 -0.00 0.04 39 1 0.06 0.05 0.09 0.00 -0.04 -0.02 0.04 -0.03 0.02 40 1 -0.14 -0.06 -0.06 -0.23 -0.18 -0.13 0.15 -0.32 -0.05 41 1 0.01 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 -0.05 -0.04 0.12 0.20 0.16 43 1 0.03 -0.06 -0.11 0.11 -0.36 -0.17 -0.04 0.15 0.01 44 1 -0.02 -0.04 -0.05 0.02 0.00 0.01 -0.04 -0.04 -0.05 45 1 -0.02 0.02 0.03 -0.07 0.08 0.04 0.01 -0.03 0.00 46 1 -0.01 0.02 0.03 -0.02 0.08 0.03 0.01 -0.02 0.00 47 1 -0.05 0.03 0.01 -0.12 0.15 0.05 0.01 -0.06 -0.01 48 1 -0.04 0.03 0.01 -0.08 0.14 0.03 0.01 -0.05 -0.01 46 47 48 A A A Frequencies -- 661.7684 668.5483 686.8236 Red. masses -- 7.5073 4.2191 4.3525 Frc consts -- 1.9371 1.1110 1.2097 IR Inten -- 0.3432 18.8213 8.2799 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 0.00 -0.01 0.02 0.04 -0.01 -0.02 -0.03 0.06 5 7 0.02 0.02 0.02 0.18 0.15 0.19 0.01 0.02 0.01 6 7 0.01 0.00 0.07 -0.01 0.03 -0.01 0.06 -0.19 -0.03 7 7 -0.01 -0.01 -0.01 -0.11 -0.06 -0.08 0.04 0.04 0.04 8 7 0.01 0.01 0.01 0.05 0.15 0.09 0.07 0.07 0.07 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 0.05 -0.10 -0.05 -0.06 -0.02 -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 0.01 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 0.02 0.02 18 6 0.01 -0.02 0.02 0.01 -0.08 -0.02 -0.05 0.29 0.05 19 6 -0.00 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 -0.01 -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 0.01 -0.06 0.01 23 6 0.00 -0.01 -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 -0.06 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 -0.02 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 0.00 0.02 -0.09 -0.01 31 6 -0.14 0.00 -0.28 0.01 -0.00 0.02 -0.00 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 -0.26 -0.07 -0.04 -0.04 -0.24 34 1 -0.00 -0.01 -0.00 0.06 -0.14 -0.06 0.07 0.02 -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 -0.03 0.12 0.03 0.01 -0.08 -0.03 37 1 -0.00 -0.01 -0.02 -0.02 -0.05 -0.15 -0.00 0.04 0.12 38 1 -0.00 0.00 -0.00 -0.08 0.03 0.06 0.02 -0.02 0.04 39 1 0.00 -0.00 0.00 0.02 0.02 0.03 0.05 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 -0.04 -0.04 -0.04 -0.43 -0.33 -0.40 -0.11 -0.15 -0.13 43 1 -0.06 0.02 0.11 -0.04 0.17 0.00 0.09 -0.46 -0.04 44 1 -0.00 -0.00 -0.00 -0.08 -0.06 -0.10 -0.17 -0.21 -0.18 45 1 -0.10 -0.06 0.29 0.01 -0.03 -0.02 -0.02 0.08 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 0.04 48 1 0.16 0.04 -0.25 0.00 -0.07 0.01 -0.05 0.28 0.03 49 50 51 A A A Frequencies -- 692.3071 710.7697 717.4258 Red. masses -- 4.0654 4.5692 3.4043 Frc consts -- 1.1480 1.3600 1.0324 IR Inten -- 29.7014 14.4022 0.3665 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 -0.07 -0.01 -0.00 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 0.01 0.02 -0.01 0.00 0.00 4 8 -0.00 0.01 0.01 0.02 0.03 -0.08 0.01 0.03 -0.02 5 7 0.08 0.06 0.08 -0.02 -0.03 -0.03 0.01 -0.03 -0.00 6 7 0.02 -0.08 -0.01 -0.07 -0.12 0.06 0.04 0.00 -0.04 7 7 -0.15 -0.14 -0.13 0.01 0.03 0.01 -0.01 0.02 0.01 8 7 -0.14 -0.13 -0.14 -0.00 0.02 0.01 -0.03 0.02 -0.01 9 7 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.01 -0.00 -0.01 10 6 -0.03 -0.02 -0.02 0.13 -0.03 0.03 0.00 -0.02 -0.02 11 6 -0.01 0.00 -0.00 0.13 -0.06 0.03 -0.01 -0.09 0.06 12 6 0.03 -0.06 -0.02 0.09 0.03 0.14 0.05 -0.10 -0.03 13 6 0.02 -0.03 -0.01 -0.01 -0.09 -0.00 -0.06 0.25 0.06 14 6 -0.00 0.00 -0.00 0.01 -0.03 -0.02 -0.00 -0.01 0.02 15 6 -0.02 0.07 0.00 -0.07 0.16 0.18 0.03 0.06 -0.02 16 6 0.01 0.03 0.00 -0.08 0.05 0.03 0.04 -0.20 -0.04 17 6 0.02 0.02 0.01 -0.11 0.00 0.00 0.03 -0.07 -0.02 18 6 -0.02 0.11 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 -0.02 0.06 0.02 20 6 0.03 -0.02 0.02 -0.08 -0.04 -0.09 -0.01 0.11 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 -0.09 -0.04 0.01 -0.09 -0.01 23 6 -0.02 0.02 0.01 0.03 0.05 0.00 0.02 -0.10 -0.03 24 6 -0.00 0.02 0.00 -0.02 0.06 0.01 -0.01 0.05 0.00 25 6 0.13 0.18 0.14 -0.03 -0.00 -0.01 -0.02 0.02 -0.01 26 6 0.01 -0.04 -0.00 0.04 -0.06 -0.01 -0.00 -0.03 0.00 27 6 0.01 -0.03 -0.00 0.03 -0.07 0.01 -0.00 -0.05 -0.01 28 6 -0.01 0.03 0.00 0.02 0.06 -0.00 -0.02 0.04 0.01 29 6 -0.00 0.03 0.00 -0.00 0.06 0.01 -0.02 0.04 0.01 30 6 0.01 -0.04 -0.00 0.02 -0.09 -0.01 0.01 -0.07 -0.01 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 -0.05 -0.04 0.03 -0.05 0.13 33 1 0.06 -0.15 -0.08 0.04 0.12 0.35 0.04 -0.10 0.02 34 1 0.06 -0.06 -0.01 -0.08 0.01 0.08 0.01 -0.14 -0.07 35 1 -0.01 0.00 -0.00 -0.11 -0.05 -0.14 -0.00 0.17 0.13 36 1 -0.01 0.02 0.00 -0.11 0.19 0.18 0.02 0.07 -0.05 37 1 -0.01 -0.00 -0.01 -0.11 -0.13 -0.20 0.03 -0.05 -0.17 38 1 0.03 0.02 0.06 -0.01 0.03 0.01 -0.07 0.02 0.01 39 1 0.02 0.04 0.02 -0.12 0.07 0.02 0.09 -0.32 -0.07 40 1 0.06 -0.04 0.01 -0.15 -0.14 -0.12 -0.08 0.33 0.08 41 1 0.05 -0.01 0.01 -0.15 -0.02 -0.06 0.02 -0.05 -0.01 42 1 0.10 0.20 0.14 0.00 0.01 -0.01 -0.03 0.05 -0.01 43 1 0.03 -0.14 -0.01 -0.09 0.40 0.03 -0.11 0.58 0.06 44 1 0.40 0.48 0.42 -0.06 -0.04 -0.05 -0.01 0.01 -0.02 45 1 -0.00 0.02 0.00 0.06 -0.05 -0.01 -0.01 -0.09 -0.01 46 1 -0.00 0.01 0.00 0.02 -0.04 0.01 -0.00 -0.06 -0.01 47 1 -0.02 0.12 0.01 0.01 0.19 -0.01 -0.03 0.09 0.02 48 1 -0.02 0.12 0.01 -0.04 0.20 0.02 -0.03 0.12 0.02 52 53 54 A A A Frequencies -- 724.0759 752.2672 761.2483 Red. masses -- 1.8722 7.3245 3.0717 Frc consts -- 0.5783 2.4422 1.0488 IR Inten -- 52.5449 3.4259 29.8876 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 -0.01 -0.00 0.18 0.04 0.01 -0.01 -0.00 -0.00 4 8 -0.01 -0.01 0.02 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 0.05 0.01 7 7 0.01 -0.02 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 8 7 0.02 -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 0.03 0.00 -0.02 -0.00 -0.02 0.00 -0.01 0.00 11 6 -0.04 0.04 -0.02 -0.08 0.04 -0.03 0.01 0.03 -0.02 12 6 -0.05 0.05 -0.02 0.00 -0.07 -0.05 0.03 -0.04 0.01 13 6 0.02 -0.08 -0.02 0.02 -0.02 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 0.00 15 6 0.01 -0.07 -0.05 -0.00 -0.02 -0.08 0.00 -0.03 0.01 16 6 -0.00 0.06 0.01 0.08 0.02 -0.03 -0.00 -0.00 0.00 17 6 0.02 0.03 0.00 -0.32 -0.17 0.38 0.01 0.01 -0.01 18 6 0.01 -0.02 0.01 0.01 -0.01 0.02 0.03 -0.18 -0.02 19 6 0.02 -0.01 -0.00 0.18 0.07 -0.14 -0.00 -0.00 0.00 20 6 0.03 -0.03 0.01 -0.16 -0.03 -0.01 0.00 0.00 -0.00 21 6 0.00 -0.02 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 0.03 0.01 0.03 0.02 -0.03 -0.00 -0.00 0.00 24 6 -0.01 0.06 0.01 -0.00 0.01 0.00 -0.04 0.21 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 -0.02 -0.00 -0.00 -0.00 -0.00 0.02 -0.07 -0.01 27 6 0.01 -0.04 -0.01 0.00 -0.00 -0.00 0.02 -0.07 -0.01 28 6 -0.01 0.04 0.01 -0.01 0.01 -0.00 -0.02 0.11 0.01 29 6 -0.01 0.04 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 -0.20 -0.02 31 6 -0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.06 0.01 32 1 -0.03 0.04 -0.02 -0.05 0.05 0.00 -0.00 0.01 -0.03 33 1 -0.04 0.04 -0.08 0.02 -0.11 -0.10 0.03 -0.04 0.00 34 1 -0.01 0.07 0.00 0.04 -0.09 -0.05 0.03 -0.04 0.01 35 1 0.04 -0.02 0.03 0.05 0.03 0.07 -0.00 -0.04 -0.03 36 1 0.04 -0.09 -0.07 0.05 -0.10 -0.10 -0.01 0.00 0.03 37 1 0.04 0.06 0.11 0.06 0.08 0.13 -0.01 0.02 0.05 38 1 0.02 -0.01 -0.03 0.06 0.01 0.05 0.01 -0.01 0.01 39 1 -0.00 0.11 0.02 -0.32 -0.13 0.41 0.01 -0.00 -0.02 40 1 0.05 -0.10 -0.01 0.24 0.07 -0.10 -0.00 0.00 0.01 41 1 0.02 0.04 0.02 0.06 0.06 -0.06 -0.01 -0.01 -0.00 42 1 0.02 -0.03 0.01 -0.02 0.03 -0.00 -0.01 0.02 -0.01 43 1 -0.17 0.87 0.11 -0.01 0.02 0.03 0.12 -0.61 -0.07 44 1 0.02 -0.00 0.02 -0.00 0.01 -0.01 -0.01 0.00 -0.01 45 1 0.02 -0.15 -0.02 -0.00 -0.03 -0.01 0.09 -0.43 -0.05 46 1 0.02 -0.09 -0.01 0.01 -0.02 -0.01 0.09 -0.44 -0.05 47 1 -0.02 0.07 0.01 -0.01 0.00 0.00 -0.01 0.04 0.00 48 1 -0.02 0.11 0.01 0.01 0.01 -0.00 -0.01 0.04 0.00 55 56 57 A A A Frequencies -- 769.6112 771.6796 783.3398 Red. masses -- 4.6657 2.9410 6.6733 Frc consts -- 1.6282 1.0318 2.4126 IR Inten -- 2.1523 16.6447 8.5027 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.01 -0.03 -0.01 0.01 -0.05 -0.06 -0.01 -0.00 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 0.01 0.03 -0.00 -0.04 -0.06 0.09 -0.00 -0.01 0.00 5 7 -0.02 0.14 0.03 0.02 -0.01 0.01 0.00 -0.03 -0.01 6 7 -0.02 -0.01 0.03 -0.08 0.00 0.08 0.01 -0.01 0.11 7 7 0.03 -0.10 -0.01 -0.01 0.01 -0.00 -0.01 0.02 0.00 8 7 0.07 -0.09 0.01 -0.02 0.01 -0.01 -0.01 0.02 -0.00 9 7 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.19 0.05 -0.08 10 6 -0.04 0.03 -0.01 -0.03 -0.01 0.01 -0.00 0.00 0.00 11 6 0.12 -0.11 0.09 0.16 0.15 -0.10 -0.07 0.02 -0.02 12 6 -0.25 0.25 -0.17 -0.00 -0.10 -0.06 0.05 -0.04 0.04 13 6 -0.01 0.07 0.04 -0.02 0.07 0.01 0.00 -0.02 -0.01 14 6 0.03 -0.07 -0.05 0.04 0.07 0.02 -0.02 0.01 -0.01 15 6 0.03 0.02 0.13 0.00 -0.12 0.14 -0.03 -0.01 0.06 16 6 0.02 -0.04 -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 0.01 -0.02 -0.05 -0.04 0.01 -0.04 0.16 0.05 -0.07 19 6 0.03 0.02 -0.02 0.03 0.01 -0.00 0.00 -0.00 -0.00 20 6 -0.01 0.03 0.02 -0.01 0.04 0.01 0.00 -0.02 -0.00 21 6 -0.01 -0.07 0.07 -0.00 0.01 -0.01 0.00 0.01 -0.01 22 6 0.01 0.04 -0.05 0.01 -0.02 -0.05 0.06 0.02 -0.11 23 6 0.01 -0.03 -0.01 0.00 -0.03 -0.00 -0.00 0.01 0.00 24 6 0.02 0.03 -0.01 -0.00 -0.02 0.00 0.19 0.04 -0.08 25 6 0.09 -0.07 0.03 -0.01 0.01 -0.00 -0.02 0.01 -0.00 26 6 0.01 -0.01 0.03 0.01 0.01 -0.00 0.01 -0.03 0.31 27 6 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.22 -0.02 -0.19 28 6 0.00 0.01 0.03 0.02 -0.00 -0.01 0.01 -0.03 0.23 29 6 -0.03 0.01 -0.01 0.00 -0.01 0.01 -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 0.12 -0.17 0.05 0.08 -0.01 -0.27 -0.12 0.04 -0.05 33 1 -0.24 0.22 -0.18 0.02 -0.13 -0.20 0.05 -0.04 0.04 34 1 -0.19 0.28 -0.13 0.10 -0.09 -0.02 0.04 -0.05 0.03 35 1 -0.08 -0.02 -0.11 -0.08 -0.37 -0.34 0.03 -0.00 0.03 36 1 -0.08 0.15 0.11 -0.13 0.08 0.39 0.03 -0.09 -0.08 37 1 -0.08 -0.19 -0.30 -0.16 0.06 0.29 0.03 0.05 0.08 38 1 -0.01 0.02 -0.03 0.09 -0.03 0.07 0.01 -0.01 -0.01 39 1 0.02 -0.18 0.04 0.04 -0.16 -0.04 -0.02 0.08 0.02 40 1 0.03 0.08 0.01 0.05 0.07 0.04 0.01 -0.03 -0.01 41 1 0.08 -0.14 -0.03 0.03 -0.16 -0.03 -0.02 0.09 0.02 42 1 0.04 -0.18 0.03 -0.03 0.02 -0.02 -0.00 0.03 -0.00 43 1 0.04 -0.14 -0.07 -0.04 0.21 -0.02 -0.02 -0.00 -0.04 44 1 0.10 -0.02 0.08 -0.00 0.02 -0.00 -0.02 0.00 -0.01 45 1 -0.01 -0.07 0.03 0.03 0.03 0.00 -0.30 -0.07 0.28 46 1 -0.04 -0.08 0.02 -0.00 0.04 0.03 -0.43 -0.09 0.11 47 1 0.02 0.00 0.01 0.02 -0.01 -0.02 0.11 0.02 0.10 48 1 -0.02 -0.01 -0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.15 58 59 60 A A A Frequencies -- 823.3143 833.4184 840.5072 Red. masses -- 1.4226 1.4204 1.3955 Frc consts -- 0.5681 0.5813 0.5808 IR Inten -- 1.8533 74.6831 14.2169 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 -0.00 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 13 6 -0.02 0.07 0.02 -0.01 0.04 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 -0.00 0.01 -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 0.03 0.01 0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.02 0.01 -0.03 -0.01 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 -0.02 0.09 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 0.03 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 0.08 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 0.03 0.00 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 0.03 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 0.13 0.03 -0.00 0.00 0.00 40 1 0.11 -0.49 -0.12 -0.16 0.81 0.19 -0.00 0.00 0.00 41 1 -0.13 0.67 0.16 -0.09 0.45 0.11 -0.00 0.00 0.00 42 1 -0.03 -0.03 -0.03 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 0.01 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 0.66 0.07 46 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.21 -0.02 47 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.12 0.63 0.07 48 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.04 -0.21 -0.02 61 62 63 A A A Frequencies -- 844.4911 860.9604 877.8789 Red. masses -- 1.3670 1.5657 4.9585 Frc consts -- 0.5744 0.6838 2.2515 IR Inten -- 17.1977 29.9448 42.1648 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 0.01 -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 0.14 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 0.01 -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 -0.02 0.16 30 6 0.00 0.00 -0.00 -0.01 0.07 0.01 0.03 0.01 -0.01 31 6 -0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.01 -0.00 0.01 32 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.11 0.06 0.00 33 1 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 34 1 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 0.04 35 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.05 0.08 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.13 -0.18 37 1 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.06 0.03 0.01 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 0.00 -0.03 39 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 40 1 0.02 -0.07 -0.02 -0.00 0.00 0.00 0.02 -0.01 0.00 41 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.07 -0.01 42 1 0.50 0.61 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 0.61 0.14 -0.30 44 1 0.05 0.07 0.06 0.00 0.00 0.00 -0.01 -0.01 -0.01 45 1 0.00 0.00 -0.00 -0.01 0.08 0.01 0.04 0.01 -0.09 46 1 0.00 -0.00 0.00 -0.12 0.59 0.07 0.06 -0.01 0.11 47 1 -0.00 0.00 0.00 -0.02 0.09 0.01 -0.20 -0.04 0.00 48 1 -0.00 -0.00 0.00 -0.14 0.73 0.08 -0.15 -0.06 0.15 64 65 66 A A A Frequencies -- 885.8832 919.4807 924.0491 Red. masses -- 1.3811 2.5802 4.9725 Frc consts -- 0.6386 1.2853 2.5016 IR Inten -- 6.1771 17.6539 3.5275 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 0.02 0.00 0.04 -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 -0.04 -0.01 0.05 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 -0.03 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 0.02 0.01 0.02 -0.13 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 0.02 -0.47 -0.03 0.02 -0.13 34 1 0.02 0.01 0.02 0.41 0.26 0.54 0.11 0.07 0.14 35 1 -0.00 0.00 0.00 -0.04 0.02 -0.01 -0.06 -0.10 -0.13 36 1 0.00 0.00 -0.00 -0.03 0.09 0.10 -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 -0.00 0.10 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 0.01 40 1 -0.00 0.00 -0.00 0.08 0.02 0.03 0.02 0.00 0.00 41 1 0.00 -0.00 -0.00 0.07 0.05 0.02 0.01 0.04 0.01 42 1 -0.06 -0.07 -0.07 0.09 -0.03 -0.03 0.02 -0.01 -0.00 43 1 0.00 0.00 -0.00 -0.10 -0.01 -0.01 0.61 0.12 0.04 44 1 0.51 0.61 0.57 -0.09 -0.02 0.01 -0.03 -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 0.04 0.01 48 1 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.10 0.03 -0.12 67 68 69 A A A Frequencies -- 957.2437 965.0043 965.9277 Red. masses -- 1.3732 1.3084 5.5603 Frc consts -- 0.7413 0.7179 3.0566 IR Inten -- 2.7597 0.0743 23.0858 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 0.01 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.03 5 7 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.08 -0.01 0.10 6 7 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 7 7 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.15 0.13 0.00 8 7 -0.03 0.02 0.01 -0.00 0.00 0.00 0.35 -0.19 -0.12 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 -0.00 0.00 -0.00 0.02 -0.05 0.01 11 6 0.01 -0.00 0.02 -0.00 0.00 0.00 -0.01 -0.02 -0.02 12 6 0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.02 -0.03 0.04 13 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 14 6 0.01 -0.03 -0.01 0.00 -0.00 -0.00 0.00 0.04 0.02 15 6 0.01 -0.00 0.02 -0.00 0.00 0.00 -0.01 0.00 -0.02 16 6 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 17 6 0.03 -0.12 -0.03 -0.00 0.00 0.00 0.01 -0.05 -0.01 18 6 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 19 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 20 6 -0.01 0.07 0.04 0.00 -0.00 -0.00 -0.01 0.02 0.02 21 6 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.04 -0.12 0.17 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 25 6 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.04 0.21 -0.19 26 6 0.00 0.00 0.00 -0.02 0.11 0.01 -0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 28 6 0.00 0.00 0.00 0.02 -0.12 -0.01 -0.01 -0.00 -0.00 29 6 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 30 6 -0.00 0.00 0.00 -0.00 0.02 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 0.02 0.01 0.03 -0.00 0.00 0.00 -0.00 -0.08 -0.06 33 1 0.02 -0.04 -0.02 0.00 -0.00 0.00 -0.03 0.02 -0.04 34 1 0.02 -0.05 -0.02 -0.00 -0.00 -0.00 0.10 -0.03 0.09 35 1 -0.02 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.03 -0.01 36 1 -0.01 0.03 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.06 37 1 -0.00 -0.06 -0.10 0.00 -0.00 -0.00 -0.02 0.05 0.11 38 1 0.02 -0.01 -0.11 0.00 0.00 -0.00 -0.09 -0.01 0.05 39 1 -0.21 0.78 0.14 0.00 -0.01 -0.00 -0.11 0.30 0.03 40 1 -0.02 0.08 -0.01 0.00 -0.00 0.00 -0.05 0.03 -0.03 41 1 0.13 -0.47 -0.10 -0.00 0.00 0.00 0.03 -0.16 -0.02 42 1 0.02 -0.00 -0.02 0.00 -0.00 -0.00 -0.42 0.17 0.17 43 1 -0.00 0.00 0.00 0.01 -0.03 -0.01 -0.00 -0.00 -0.00 44 1 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.29 0.33 -0.04 45 1 0.00 -0.00 0.00 0.13 -0.63 -0.07 0.00 -0.02 -0.00 46 1 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 47 1 0.01 0.00 0.00 -0.14 0.72 0.08 -0.01 0.02 0.00 48 1 0.00 0.00 -0.01 -0.01 0.04 0.00 -0.00 -0.00 0.01 70 71 72 A A A Frequencies -- 981.0665 984.4476 987.0123 Red. masses -- 2.6337 1.3092 2.5312 Frc consts -- 1.4935 0.7476 1.4528 IR Inten -- 29.2922 0.1906 45.9575 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 -0.11 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 -0.04 -0.05 0.02 13 6 -0.06 -0.07 0.01 -0.00 -0.00 0.00 0.06 0.01 -0.04 14 6 0.01 -0.12 -0.06 -0.00 -0.00 -0.00 -0.02 -0.09 -0.06 15 6 0.04 -0.02 0.07 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 0.04 0.02 0.00 0.00 0.00 -0.02 0.03 -0.00 18 6 -0.04 -0.00 -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 -0.16 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 -0.01 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 -0.01 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 -0.02 0.34 0.17 33 1 0.07 -0.10 0.02 0.00 -0.00 0.00 -0.02 -0.02 -0.20 34 1 0.03 -0.16 -0.04 -0.00 -0.00 -0.00 0.16 -0.07 0.08 35 1 -0.04 0.15 0.05 0.00 0.00 0.00 0.01 0.12 0.08 36 1 0.03 0.06 -0.17 0.00 -0.00 -0.00 0.05 -0.04 -0.23 37 1 0.06 -0.21 -0.43 0.00 -0.00 -0.00 0.09 -0.11 -0.26 38 1 0.17 0.00 -0.23 0.00 0.00 -0.00 0.12 0.00 -0.07 39 1 0.28 -0.22 0.17 0.00 -0.00 0.00 -0.23 -0.23 -0.31 40 1 0.25 -0.04 0.26 0.00 -0.00 0.01 -0.27 0.02 -0.37 41 1 0.03 0.11 -0.09 0.00 0.00 -0.00 -0.04 0.05 0.21 42 1 -0.08 0.05 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 43 1 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 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 -0.01 -0.00 0.01 0.00 0.00 46 1 0.01 -0.02 -0.01 -0.14 0.73 0.08 0.00 0.01 -0.01 47 1 0.03 0.00 0.00 0.00 -0.00 0.00 0.02 0.00 0.00 48 1 0.01 0.02 -0.02 0.12 -0.63 -0.07 0.01 -0.00 -0.02 73 74 75 A A A Frequencies -- 1008.0684 1029.6965 1034.8355 Red. masses -- 2.6679 2.6951 3.1343 Frc consts -- 1.5974 1.6836 1.9775 IR Inten -- 49.6982 77.2104 3.9736 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 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.01 -0.00 0.04 0.03 -0.08 -0.01 0.00 0.01 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 0.11 0.09 0.04 -0.13 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 -0.11 -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 -0.07 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 -0.01 -0.09 -0.00 -0.14 28 6 0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.11 -0.00 -0.16 29 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.05 -0.01 0.18 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.01 -0.01 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -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 0.01 -0.12 -0.10 0.01 -0.03 -0.03 34 1 0.22 0.04 0.16 -0.01 0.01 -0.02 0.08 -0.19 -0.07 35 1 0.13 0.08 0.18 0.15 -0.36 -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 -0.10 -0.02 0.16 0.00 0.03 -0.06 0.05 0.01 -0.07 39 1 0.01 0.18 0.09 0.01 -0.04 -0.03 0.01 -0.05 -0.01 40 1 -0.01 -0.02 0.16 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 0.06 0.06 43 1 0.02 0.00 -0.01 -0.15 -0.05 0.12 -0.12 -0.04 0.13 44 1 -0.09 0.01 0.06 0.13 -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 0.04 0.19 46 1 0.01 -0.00 -0.01 0.01 0.00 -0.03 0.07 0.06 -0.38 47 1 0.02 0.00 0.01 -0.00 0.00 -0.02 0.04 0.05 -0.38 48 1 0.00 0.01 -0.02 0.00 0.00 0.01 0.32 0.04 0.22 76 77 78 A A A Frequencies -- 1037.4262 1066.6502 1068.7121 Red. masses -- 3.0721 2.7291 2.5529 Frc consts -- 1.9481 1.8294 1.7179 IR Inten -- 34.6463 44.7679 56.6109 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 0.00 0.01 -0.03 5 7 0.05 0.00 -0.03 0.01 -0.01 0.02 0.01 -0.01 0.01 6 7 -0.02 -0.01 0.02 -0.03 -0.00 -0.05 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 -0.01 -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 0.13 0.01 0.00 0.12 0.13 11 6 0.04 0.07 -0.05 -0.05 -0.04 -0.00 0.04 -0.06 0.02 12 6 -0.04 0.05 0.03 -0.10 -0.05 -0.00 -0.04 -0.05 -0.04 13 6 -0.02 0.03 0.00 0.14 0.01 -0.00 0.08 -0.01 0.01 14 6 -0.01 -0.03 0.02 0.08 -0.01 0.03 -0.01 0.01 0.00 15 6 -0.01 -0.02 -0.02 -0.07 0.00 -0.05 -0.04 0.02 -0.14 16 6 0.00 -0.01 0.01 0.00 0.01 -0.05 0.00 0.01 -0.02 17 6 0.00 -0.02 0.00 -0.02 -0.00 0.03 -0.00 0.01 0.00 18 6 -0.02 -0.00 0.00 0.08 0.01 -0.01 -0.07 -0.02 0.03 19 6 0.01 0.00 -0.00 -0.09 -0.04 0.08 -0.04 -0.01 0.03 20 6 0.01 0.00 0.01 -0.01 0.02 -0.09 -0.02 0.01 -0.04 21 6 0.11 -0.01 -0.10 0.08 -0.01 -0.07 0.03 0.00 -0.02 22 6 0.01 -0.00 0.01 0.03 0.00 0.03 -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 0.08 0.02 -0.04 -0.08 -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 0.04 -0.01 0.11 -0.01 0.00 -0.04 0.01 -0.00 0.03 27 6 -0.06 -0.00 -0.10 0.03 0.00 0.03 -0.03 -0.00 -0.03 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 -0.20 -0.02 -0.12 0.27 -0.20 0.13 33 1 -0.04 0.07 -0.01 -0.11 0.08 -0.29 -0.03 -0.06 -0.17 34 1 -0.08 0.30 0.14 0.21 -0.10 0.07 0.10 -0.12 -0.04 35 1 -0.02 0.19 0.15 -0.12 -0.01 -0.13 0.04 -0.01 0.03 36 1 0.02 0.07 -0.10 -0.08 0.25 0.30 0.01 -0.05 -0.02 37 1 0.08 -0.05 -0.18 -0.11 -0.15 -0.17 0.02 0.04 0.09 38 1 -0.06 -0.02 0.12 0.10 -0.00 -0.13 0.09 0.02 -0.15 39 1 -0.02 0.08 0.03 -0.09 -0.07 -0.06 -0.03 -0.06 -0.06 40 1 0.01 0.01 0.00 -0.07 -0.04 0.10 -0.04 -0.02 0.03 41 1 0.03 -0.01 0.00 0.14 0.07 -0.13 -0.03 0.01 -0.04 42 1 0.24 -0.10 -0.10 0.18 -0.06 -0.06 0.04 -0.00 -0.02 43 1 0.06 0.02 -0.04 -0.27 -0.08 0.28 0.50 0.15 -0.50 44 1 0.25 -0.04 -0.16 0.07 -0.00 -0.06 0.03 -0.01 -0.03 45 1 0.25 0.04 0.13 -0.17 -0.03 -0.05 0.21 0.04 0.06 46 1 0.05 0.04 -0.26 -0.03 -0.02 0.12 0.01 0.01 -0.10 47 1 0.06 0.04 -0.24 -0.07 -0.02 0.05 0.05 0.01 -0.02 48 1 0.23 0.03 0.11 -0.11 -0.02 0.02 0.14 0.03 -0.03 79 80 81 A A A Frequencies -- 1110.6856 1125.8443 1130.6809 Red. masses -- 2.0066 1.7177 2.7813 Frc consts -- 1.4584 1.2828 2.0950 IR Inten -- 26.4659 21.1431 75.7164 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 0.02 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 -0.05 6 7 0.08 0.02 -0.01 -0.07 -0.01 0.01 -0.03 -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 0.02 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 -0.03 -0.05 -0.03 -0.10 16 6 -0.00 0.02 -0.07 -0.01 0.01 -0.05 -0.02 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 0.05 22 6 -0.05 -0.01 -0.02 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 -0.04 -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 0.01 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 0.03 0.21 0.23 33 1 0.03 0.03 0.07 0.07 -0.15 0.01 0.11 -0.29 0.01 34 1 -0.04 0.02 0.02 -0.09 0.07 -0.02 -0.17 0.25 0.02 35 1 -0.01 -0.10 -0.10 0.09 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 0.16 0.19 37 1 -0.06 0.01 0.06 0.14 0.11 0.07 -0.14 -0.21 -0.23 38 1 -0.01 -0.01 0.06 0.06 0.02 -0.07 -0.12 0.01 0.17 39 1 -0.23 -0.04 -0.12 -0.18 -0.04 -0.14 -0.07 0.02 -0.05 40 1 0.15 -0.03 0.25 0.16 -0.01 0.20 0.19 -0.01 0.20 41 1 0.67 0.19 -0.19 0.42 0.12 -0.12 0.15 0.05 -0.06 42 1 0.01 -0.00 0.00 -0.07 0.04 0.03 -0.18 0.10 0.05 43 1 0.21 0.07 -0.24 -0.22 -0.08 0.25 0.02 0.03 -0.01 44 1 -0.03 0.01 0.01 0.03 -0.01 -0.01 0.05 -0.03 -0.01 45 1 0.13 0.03 0.01 -0.19 -0.04 0.01 0.01 0.01 -0.01 46 1 -0.01 0.00 -0.04 0.10 0.03 -0.08 -0.06 -0.02 0.10 47 1 -0.01 -0.01 0.04 0.11 0.04 -0.13 -0.06 -0.02 0.04 48 1 0.10 0.02 -0.02 -0.20 -0.04 0.02 0.04 0.01 0.01 82 83 84 A A A Frequencies -- 1141.0846 1158.0915 1169.0290 Red. masses -- 1.3841 1.6768 2.0535 Frc consts -- 1.0618 1.3250 1.6535 IR Inten -- 11.0424 55.4702 19.0004 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 -0.03 0.09 6 7 -0.04 -0.01 -0.02 0.01 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 -0.07 11 6 0.05 -0.01 -0.04 -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 0.02 0.01 13 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 -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 0.01 0.00 0.03 -0.05 -0.01 -0.10 16 6 -0.00 0.00 -0.01 -0.08 0.01 -0.11 -0.03 -0.01 0.01 17 6 -0.01 0.00 -0.00 0.05 0.01 0.01 -0.01 -0.00 -0.01 18 6 0.01 0.00 0.00 -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 -0.00 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 0.02 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 0.10 -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 -0.15 0.43 0.12 34 1 -0.02 0.02 -0.00 0.02 -0.07 -0.03 0.16 -0.35 -0.11 35 1 0.04 0.07 0.11 -0.01 0.06 0.06 0.08 -0.20 -0.14 36 1 0.02 -0.03 -0.09 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 -0.03 0.35 0.03 0.31 -0.01 0.01 0.00 40 1 0.03 -0.00 0.03 0.56 0.00 0.47 0.22 0.01 0.15 41 1 0.06 0.02 -0.02 -0.36 -0.10 0.08 0.18 0.04 -0.00 42 1 -0.02 0.01 0.01 0.09 -0.07 0.01 0.17 -0.06 -0.08 43 1 -0.06 -0.02 0.07 0.01 0.00 -0.02 -0.05 -0.02 0.07 44 1 0.01 -0.01 -0.01 0.03 0.00 -0.03 -0.21 0.08 0.12 45 1 0.35 0.07 -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 -0.10 0.31 0.01 0.00 -0.00 -0.01 -0.00 -0.01 48 1 0.48 0.09 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 85 86 87 A A A Frequencies -- 1173.7054 1198.7676 1202.0722 Red. masses -- 1.7121 1.2346 2.2325 Frc consts -- 1.3896 1.0453 1.9007 IR Inten -- 42.4661 23.0222 25.8921 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 -0.00 -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 -0.00 10 6 -0.00 0.00 -0.00 0.01 -0.00 0.03 0.07 -0.00 0.18 11 6 0.00 -0.01 -0.02 -0.01 0.01 -0.01 -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 -0.02 -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 0.00 0.00 0.01 -0.00 -0.00 0.00 0.02 0.01 0.05 16 6 -0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.03 -0.02 0.08 17 6 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.02 0.02 -0.07 18 6 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.00 -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 -0.01 -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 0.00 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 0.00 0.00 -0.00 32 1 -0.03 -0.00 -0.04 -0.02 -0.00 -0.03 -0.20 -0.02 -0.25 33 1 -0.01 -0.01 -0.03 -0.03 0.05 0.01 -0.12 0.21 0.04 34 1 -0.08 0.15 0.02 0.02 -0.05 -0.02 0.09 -0.18 -0.10 35 1 -0.00 0.03 0.03 -0.01 0.03 0.02 -0.09 0.19 0.10 36 1 0.00 0.01 -0.00 -0.00 0.03 0.00 -0.01 0.17 0.01 37 1 0.01 0.00 -0.01 0.00 -0.02 -0.03 0.03 -0.09 -0.15 38 1 0.02 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.04 39 1 0.05 0.00 0.05 -0.06 -0.00 -0.07 -0.32 -0.01 -0.37 40 1 0.02 -0.00 0.03 0.05 0.00 0.03 0.25 0.02 0.15 41 1 -0.08 -0.02 0.01 0.07 0.02 -0.01 0.32 0.09 -0.05 42 1 -0.54 0.54 -0.10 0.02 -0.01 -0.01 0.05 -0.01 -0.03 43 1 0.00 0.00 -0.00 -0.08 -0.02 0.07 0.08 0.03 -0.09 44 1 -0.42 0.04 0.34 -0.02 0.01 0.01 -0.06 0.02 0.04 45 1 0.00 0.00 0.00 0.43 0.08 0.06 -0.15 -0.03 -0.02 46 1 0.00 0.00 -0.01 0.18 0.07 -0.33 -0.03 -0.01 0.06 47 1 -0.00 -0.00 0.00 -0.33 -0.12 0.49 0.12 0.04 -0.17 48 1 -0.00 -0.00 -0.00 -0.48 -0.09 -0.07 0.15 0.03 0.02 88 89 90 A A A Frequencies -- 1228.9720 1232.6535 1241.3636 Red. masses -- 1.8041 2.0667 2.2866 Frc consts -- 1.6054 1.8501 2.0760 IR Inten -- 51.5638 7.1754 6.7992 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 0.01 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 -0.01 0.03 0.01 -0.03 5 7 0.04 -0.02 -0.03 -0.03 0.04 -0.01 0.00 -0.10 0.10 6 7 -0.03 -0.01 -0.02 -0.05 -0.01 -0.04 -0.01 -0.00 -0.01 7 7 -0.03 0.05 -0.02 0.03 -0.05 0.03 -0.02 0.08 -0.07 8 7 -0.02 -0.04 0.06 0.02 0.03 -0.06 -0.04 -0.02 0.05 9 7 0.01 0.00 -0.01 0.03 0.01 -0.01 0.03 0.01 -0.01 10 6 0.08 0.04 -0.05 -0.04 -0.01 0.02 -0.09 -0.06 0.05 11 6 0.04 -0.05 0.03 0.03 0.02 -0.02 -0.01 0.07 -0.04 12 6 -0.04 -0.01 0.01 0.03 -0.01 0.00 -0.02 0.09 -0.02 13 6 -0.06 -0.01 0.00 0.02 0.01 -0.00 0.05 0.02 -0.03 14 6 -0.01 0.03 -0.02 -0.02 -0.01 0.01 -0.01 -0.04 0.03 15 6 -0.03 0.01 -0.01 -0.02 -0.01 0.02 0.01 -0.01 0.03 16 6 -0.03 -0.02 0.04 0.01 0.01 -0.02 0.05 0.03 -0.07 17 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.02 -0.01 0.02 18 6 0.01 -0.00 0.05 0.01 -0.01 0.07 -0.00 -0.00 0.01 19 6 0.02 0.01 -0.02 -0.01 -0.00 0.01 -0.02 -0.01 0.02 20 6 0.02 -0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 21 6 -0.01 -0.00 0.01 -0.02 0.00 0.01 0.08 -0.01 -0.05 22 6 -0.06 -0.02 0.04 -0.10 -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 0.09 0.02 -0.03 0.15 0.03 -0.05 0.03 0.01 -0.01 25 6 0.03 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.00 -0.02 26 6 0.01 0.00 -0.02 0.03 0.01 -0.03 0.02 0.01 -0.03 27 6 0.03 0.01 -0.01 0.06 0.01 -0.02 0.03 0.01 0.00 28 6 -0.04 -0.01 -0.00 -0.06 -0.01 -0.00 -0.02 -0.01 0.01 29 6 -0.02 -0.01 0.03 -0.04 -0.01 0.05 -0.02 -0.01 0.01 30 6 -0.03 -0.01 0.02 -0.07 -0.02 0.04 -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 -0.07 0.13 0.05 0.05 -0.03 -0.03 0.13 -0.21 -0.08 33 1 -0.02 -0.03 -0.06 0.05 -0.07 0.00 -0.09 0.25 0.13 34 1 0.02 0.19 0.13 -0.03 -0.04 -0.04 0.02 -0.32 -0.20 35 1 0.06 -0.08 -0.02 0.01 0.04 0.06 -0.05 0.11 0.07 36 1 -0.00 -0.08 0.01 0.01 0.00 -0.05 0.01 0.08 -0.06 37 1 0.00 0.06 0.10 0.04 0.01 -0.02 0.03 -0.05 -0.11 38 1 0.10 0.01 -0.12 -0.02 -0.00 0.02 -0.12 -0.01 0.15 39 1 -0.07 0.00 -0.09 0.04 -0.00 0.05 0.20 0.00 0.24 40 1 0.17 0.01 0.12 -0.08 -0.00 -0.05 -0.25 -0.01 -0.19 41 1 0.04 0.01 0.02 -0.01 -0.00 -0.01 0.04 0.01 -0.03 42 1 -0.38 0.30 0.02 0.31 -0.26 0.00 -0.17 0.20 -0.05 43 1 0.29 0.08 -0.24 0.46 0.13 -0.38 0.07 0.03 -0.06 44 1 0.47 -0.16 -0.25 -0.42 0.14 0.23 0.38 -0.11 -0.21 45 1 -0.06 -0.01 -0.03 -0.05 -0.00 -0.05 0.10 0.02 -0.02 46 1 0.04 0.01 -0.02 0.09 0.02 -0.06 0.09 0.03 -0.09 47 1 -0.08 -0.02 0.04 -0.12 -0.03 0.07 -0.03 -0.01 0.00 48 1 -0.16 -0.03 0.02 -0.22 -0.05 0.04 -0.00 -0.00 0.02 91 92 93 A A A Frequencies -- 1244.2523 1264.5115 1308.9495 Red. masses -- 2.5737 1.8410 4.9120 Frc consts -- 2.3476 1.7344 4.9586 IR Inten -- 15.3189 15.4964 94.0203 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 0.01 -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 -0.04 -0.01 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 -0.02 0.02 -0.00 8 7 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.02 0.00 -0.02 9 7 -0.10 -0.02 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.03 -0.02 0.02 0.09 0.03 0.08 0.02 -0.01 0.07 11 6 0.00 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 0.01 0.01 0.00 13 6 0.01 0.01 -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 -0.00 16 6 0.01 0.01 -0.02 0.04 0.03 -0.07 -0.09 0.03 -0.23 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 0.01 20 6 -0.00 0.00 -0.00 0.00 -0.01 0.05 0.16 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 0.03 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 0.06 0.02 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.01 25 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.03 0.03 26 6 -0.05 -0.02 0.08 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.08 -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 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 30 6 0.27 0.06 -0.12 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.04 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.02 -0.06 -0.05 -0.11 0.14 -0.00 -0.08 0.19 0.04 33 1 -0.02 0.05 0.03 -0.02 0.01 -0.03 0.01 -0.01 -0.05 34 1 0.00 -0.08 -0.05 0.04 0.07 0.05 -0.00 -0.12 -0.07 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 -0.03 -0.01 0.01 0.02 -0.03 0.00 0.02 38 1 -0.03 -0.00 0.04 0.01 -0.00 -0.08 0.00 0.01 0.00 39 1 0.06 0.00 0.07 0.51 0.00 0.55 -0.40 -0.08 -0.10 40 1 -0.07 -0.00 -0.05 -0.23 0.01 -0.25 0.16 0.01 0.11 41 1 0.02 0.01 -0.01 0.42 0.10 -0.07 -0.53 -0.18 0.26 42 1 -0.02 0.03 -0.01 -0.01 0.00 0.01 0.03 -0.01 -0.00 43 1 0.24 0.07 -0.19 -0.02 -0.01 0.01 0.00 -0.00 0.00 44 1 0.06 -0.02 -0.03 -0.03 -0.00 0.03 0.05 -0.05 0.00 45 1 -0.57 -0.12 0.04 0.00 0.00 0.00 0.01 0.00 0.00 46 1 -0.37 -0.11 0.38 0.00 0.00 -0.01 -0.01 -0.00 0.02 47 1 -0.04 -0.02 0.08 0.01 0.00 -0.01 0.00 0.00 -0.01 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 -- 1312.5883 1316.9819 1327.9717 Red. masses -- 3.3193 1.5663 1.6865 Frc consts -- 3.3694 1.6006 1.7523 IR Inten -- 42.3785 5.7347 18.0263 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 -0.01 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 -0.01 0.00 -0.03 -0.04 0.06 6 7 0.01 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 -0.03 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 -0.12 -0.05 12 6 0.04 -0.07 0.06 -0.00 -0.00 -0.01 0.01 0.03 -0.02 13 6 0.02 0.00 0.01 -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 0.01 -0.00 0.02 -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 -0.08 -0.01 -0.07 -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 -0.01 -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 -0.03 -0.01 0.02 24 6 0.00 0.00 -0.02 -0.02 0.01 -0.13 0.00 -0.00 -0.00 25 6 -0.01 -0.19 0.21 0.00 0.01 -0.02 0.01 -0.05 0.04 26 6 0.00 -0.00 0.00 -0.01 -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 -0.01 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 -0.28 0.78 0.26 33 1 -0.02 0.14 -0.02 -0.01 0.02 0.01 0.03 -0.07 0.07 34 1 0.18 -0.42 -0.07 -0.00 0.04 0.01 -0.06 0.01 -0.05 35 1 -0.02 0.01 0.00 -0.02 -0.00 -0.02 0.06 -0.05 -0.05 36 1 0.02 0.01 -0.05 0.00 0.00 0.00 -0.05 -0.05 0.19 37 1 0.01 -0.02 -0.05 -0.01 -0.01 -0.01 -0.09 0.05 0.17 38 1 -0.05 -0.01 0.08 0.00 0.00 -0.01 0.10 0.02 -0.12 39 1 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.05 40 1 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.05 0.00 -0.05 41 1 0.00 0.00 -0.01 0.01 0.00 -0.00 0.04 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 0.06 0.01 -0.01 -0.00 44 1 0.54 -0.39 -0.05 -0.04 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 -0.04 -0.01 0.06 -0.28 -0.11 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 -- 1344.4033 1349.4374 1357.5383 Red. masses -- 1.7551 3.0965 1.6901 Frc consts -- 1.8690 3.3222 1.8351 IR Inten -- 11.4041 2.2923 16.1661 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 0.00 0.01 5 7 0.01 0.09 -0.05 0.00 0.05 -0.03 0.02 -0.08 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 -0.03 0.06 -0.04 8 7 -0.00 -0.05 0.05 -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 0.02 0.02 -0.01 11 6 -0.02 -0.02 -0.02 0.02 0.00 -0.00 -0.01 0.04 0.02 12 6 0.03 -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 -0.01 16 6 0.02 0.01 -0.02 0.01 0.01 -0.02 -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 -0.05 0.19 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 -0.04 0.04 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 -0.03 -0.04 -0.02 0.13 -0.00 -0.00 -0.00 25 6 0.01 0.02 -0.03 0.00 0.01 -0.01 -0.00 -0.04 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 0.02 -0.02 0.00 -0.06 -0.00 -0.00 0.00 28 6 0.00 0.00 0.00 -0.01 0.00 -0.03 -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 -0.02 0.00 -0.00 0.00 32 1 0.07 0.17 0.18 0.03 0.08 0.05 0.07 -0.25 -0.09 33 1 -0.26 0.72 0.33 -0.14 0.40 0.18 -0.12 0.22 0.34 34 1 0.09 0.05 0.08 0.04 0.01 0.03 -0.08 0.71 0.27 35 1 -0.02 -0.02 -0.05 0.03 0.00 0.02 -0.03 -0.00 0.00 36 1 0.00 -0.02 0.04 -0.01 -0.01 0.02 0.03 0.00 -0.07 37 1 -0.06 -0.01 0.02 0.00 0.01 0.02 0.03 -0.02 -0.07 38 1 0.08 0.02 -0.12 0.05 0.01 -0.07 0.12 0.02 -0.17 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 -0.04 -0.01 0.00 -0.03 -0.01 0.02 42 1 -0.14 0.13 -0.01 -0.07 0.07 -0.01 0.15 -0.16 0.05 43 1 0.01 0.00 0.02 -0.01 0.01 -0.09 -0.00 0.00 0.00 44 1 -0.03 0.03 -0.02 -0.01 0.01 -0.01 0.03 -0.05 0.03 45 1 -0.10 -0.02 0.00 0.21 0.05 -0.03 0.00 0.00 0.00 46 1 0.03 0.01 -0.02 -0.07 -0.01 -0.00 0.00 0.00 0.00 47 1 -0.11 -0.04 0.16 0.31 0.11 -0.49 0.00 -0.00 0.00 48 1 0.12 0.02 0.04 -0.37 -0.06 -0.13 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1385.5872 1388.8238 1394.2983 Red. masses -- 2.8810 1.3629 2.6682 Frc consts -- 3.2589 1.5489 3.0562 IR Inten -- 20.3481 4.3774 14.7023 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 0.00 -0.01 0.00 6 7 0.05 0.01 0.02 -0.01 0.00 -0.01 -0.07 -0.01 -0.05 7 7 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.02 -0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.01 9 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.05 0.04 0.00 0.00 -0.00 -0.01 0.03 0.04 0.02 11 6 -0.11 -0.02 -0.09 -0.01 0.02 0.01 -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 0.01 0.01 -0.02 0.02 0.02 -0.10 14 6 0.05 -0.00 -0.02 0.01 -0.08 -0.11 0.04 0.05 0.05 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 -0.01 -0.00 0.01 -0.04 -0.02 0.05 17 6 0.01 -0.00 0.03 0.00 -0.00 0.01 0.03 -0.00 0.05 18 6 -0.13 -0.02 -0.08 0.03 0.01 0.02 0.11 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 -0.01 -0.00 0.01 -0.05 -0.02 0.03 21 6 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.01 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 0.01 -0.02 0.01 0.02 -0.08 24 6 0.11 0.01 0.14 -0.03 -0.00 -0.04 -0.08 -0.01 -0.09 25 6 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 26 6 -0.05 -0.01 -0.03 0.01 0.00 0.01 0.04 0.01 0.01 27 6 0.03 0.02 -0.09 -0.01 -0.00 0.02 -0.03 -0.01 0.07 28 6 0.02 0.01 -0.11 -0.00 -0.00 0.03 -0.02 -0.01 0.09 29 6 -0.10 -0.02 -0.03 0.03 0.00 0.01 0.08 0.01 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 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.01 32 1 0.57 0.01 0.52 0.07 -0.06 0.03 0.53 0.11 0.53 33 1 0.02 -0.10 -0.05 -0.01 0.03 0.01 0.01 -0.05 -0.03 34 1 -0.00 0.05 0.02 0.00 0.00 0.00 -0.01 0.03 0.01 35 1 -0.09 0.16 -0.03 0.11 0.48 0.31 -0.15 -0.14 -0.22 36 1 -0.05 0.10 0.15 -0.26 0.29 0.39 0.12 -0.10 -0.09 37 1 -0.14 -0.01 0.19 0.02 0.12 0.54 -0.17 -0.09 -0.15 38 1 -0.08 -0.02 0.12 0.03 0.01 -0.05 -0.11 -0.02 0.16 39 1 0.03 -0.01 0.04 0.01 -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 0.01 42 1 -0.01 -0.01 0.02 -0.02 0.00 0.01 -0.00 -0.00 0.01 43 1 -0.05 -0.02 0.08 0.02 0.01 -0.03 0.07 0.02 -0.11 44 1 0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 45 1 -0.19 -0.03 -0.05 0.06 0.01 0.01 0.14 0.02 0.03 46 1 0.02 0.01 -0.08 -0.01 -0.00 0.02 -0.01 -0.01 0.04 47 1 -0.09 -0.02 0.02 0.03 0.01 -0.01 0.09 0.02 -0.06 48 1 -0.06 -0.01 -0.03 0.01 0.00 0.01 0.01 0.00 0.01 103 104 105 A A A Frequencies -- 1395.7929 1403.9854 1435.2291 Red. masses -- 4.9582 4.0910 1.4189 Frc consts -- 5.6914 4.7512 1.7220 IR Inten -- 23.2430 28.8079 163.7899 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 0.02 -0.03 0.03 0.00 0.01 0.01 -0.01 8 7 0.04 -0.19 0.16 0.01 -0.03 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 0.02 -0.02 -0.00 0.08 0.00 -0.07 -0.03 0.12 -0.01 11 6 -0.00 0.02 0.02 -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 0.24 -0.00 -0.02 0.02 14 6 -0.00 -0.01 -0.01 0.03 0.00 -0.00 -0.01 -0.01 -0.01 15 6 -0.00 0.00 -0.00 0.03 -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 -0.01 -0.00 -0.01 0.03 0.00 0.02 0.00 0.00 -0.00 19 6 0.02 -0.00 0.04 -0.10 0.01 -0.13 -0.03 -0.00 -0.02 20 6 -0.04 -0.01 0.03 0.15 0.05 -0.07 0.04 0.01 -0.00 21 6 -0.07 0.25 -0.20 -0.02 0.04 -0.03 0.01 0.01 -0.02 22 6 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.01 0.02 -0.07 -0.03 -0.06 0.21 -0.01 -0.01 0.01 24 6 0.01 0.00 0.01 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 25 6 0.25 -0.13 -0.09 0.05 -0.03 -0.02 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 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.01 -0.01 -0.00 0.02 -0.00 -0.00 0.00 29 6 -0.01 -0.00 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.01 -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 0.03 -0.09 -0.03 0.58 -0.21 0.39 -0.08 0.09 -0.03 33 1 0.08 -0.23 0.19 0.05 -0.14 -0.13 0.00 -0.07 0.13 34 1 0.09 0.20 0.11 -0.08 0.10 0.03 0.07 0.24 0.13 35 1 0.00 0.03 0.02 -0.11 0.10 -0.06 0.10 -0.02 0.07 36 1 -0.01 0.03 0.01 0.01 0.03 0.03 -0.06 0.05 0.09 37 1 0.01 0.01 0.03 -0.13 -0.04 0.08 0.09 0.04 -0.00 38 1 0.11 0.01 -0.17 0.13 0.03 -0.19 -0.51 -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 0.05 0.01 -0.01 0.02 -0.00 0.03 41 1 0.01 -0.00 0.02 -0.05 -0.00 -0.02 -0.06 -0.02 0.02 42 1 0.44 -0.14 -0.23 0.10 -0.04 -0.03 0.01 0.02 -0.02 43 1 -0.01 -0.00 0.01 0.02 0.01 -0.03 0.00 -0.00 -0.00 44 1 -0.34 0.06 0.25 -0.07 0.01 0.05 0.04 -0.02 -0.01 45 1 -0.01 -0.00 -0.00 0.02 0.00 0.00 0.00 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 -0.01 -0.00 0.01 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 -- 1456.4139 1459.8294 1469.0416 Red. masses -- 1.3066 3.6615 3.1216 Frc consts -- 1.6329 4.5974 3.9692 IR Inten -- 17.3082 16.7711 16.1811 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 -0.00 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 -0.02 -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 0.16 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 -0.00 -0.00 -0.00 19 6 -0.05 -0.01 -0.01 0.01 0.00 0.00 -0.16 -0.03 0.00 20 6 0.05 0.01 0.01 -0.01 -0.00 -0.00 0.17 0.03 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 -0.03 0.00 -0.00 0.01 -0.05 0.02 -0.15 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 -0.20 -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 -0.09 -0.01 0.25 -0.40 34 1 0.69 -0.13 0.14 -0.11 0.02 -0.02 -0.48 -0.03 -0.16 35 1 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.02 -0.00 36 1 0.01 -0.03 -0.02 -0.00 0.01 -0.00 0.01 -0.03 0.00 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 -0.01 -0.00 0.02 0.07 0.02 -0.10 39 1 0.01 -0.01 0.05 -0.00 0.00 -0.01 0.07 -0.03 0.21 40 1 0.03 -0.01 0.08 -0.01 0.00 -0.02 0.08 -0.05 0.26 41 1 -0.10 -0.04 0.06 0.03 0.01 -0.02 -0.34 -0.12 0.21 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 -0.01 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 -0.33 -0.00 0.00 -0.00 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 -- 1473.7583 1482.8090 1491.4156 Red. masses -- 1.0399 1.1275 3.4058 Frc consts -- 1.3308 1.4606 4.4634 IR Inten -- 8.3415 3.1090 36.8419 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 0.04 -0.02 -0.02 0.26 -0.13 -0.10 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 -0.12 0.08 0.04 8 7 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.05 -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 0.01 -0.07 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 0.02 -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 0.01 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 -0.15 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 0.02 -0.01 -0.01 0.13 -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 -0.08 0.06 -0.03 33 1 0.00 -0.00 0.01 -0.03 0.06 -0.01 -0.17 0.40 -0.10 34 1 0.01 -0.01 -0.00 0.03 -0.07 -0.02 0.08 -0.28 -0.07 35 1 -0.14 -0.29 -0.25 0.53 -0.35 0.24 -0.23 0.15 -0.11 36 1 -0.01 0.61 -0.24 -0.21 -0.02 0.42 0.08 0.03 -0.18 37 1 0.54 0.26 0.16 0.32 0.05 -0.40 -0.12 -0.01 0.20 38 1 0.03 0.01 -0.04 0.03 0.01 -0.05 -0.19 -0.04 0.29 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 0.07 -0.19 0.12 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 -0.05 0.01 0.03 -0.31 0.07 0.20 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 0.01 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 -- 1510.5947 1536.8840 1553.5231 Red. masses -- 3.7453 3.6297 4.2053 Frc consts -- 5.0353 5.0513 5.9798 IR Inten -- 2.5997 157.2616 96.2229 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 -0.00 -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 -0.14 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 -0.11 -0.05 0.13 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.13 0.01 -0.17 -0.00 0.00 -0.00 18 6 -0.13 -0.06 0.27 -0.00 -0.00 0.00 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 -0.04 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 -0.05 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 0.06 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 0.04 -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 -0.01 -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 0.05 -0.04 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 0.06 0.02 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.01 38 1 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.02 39 1 -0.01 -0.00 -0.01 0.43 0.02 0.36 0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 0.38 0.02 0.27 0.00 -0.00 0.00 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 0.00 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 0.00 -0.00 -0.00 0.00 47 1 -0.25 -0.09 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 -- 1564.2244 1570.6735 1613.7081 Red. masses -- 5.5551 5.4066 7.2746 Frc consts -- 8.0082 7.8587 11.1611 IR Inten -- 2.8585 54.5791 0.0139 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 -0.22 -0.06 0.11 -0.21 -0.05 0.10 -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 0.03 0.01 -0.01 -0.03 -0.01 0.01 -0.00 -0.00 -0.01 10 6 -0.01 0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 11 6 -0.06 -0.01 -0.01 -0.07 -0.02 -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 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 0.30 0.07 -0.09 0.37 0.08 -0.10 0.11 0.03 -0.04 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 0.16 0.06 -0.22 -0.15 -0.04 0.12 -0.01 0.01 -0.13 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 -0.01 0.01 -0.00 -0.00 0.00 -0.00 22 6 -0.07 -0.03 0.17 0.03 0.01 -0.07 -0.00 -0.01 0.06 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.19 -0.04 0.06 0.17 0.05 -0.12 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 -0.06 -0.01 -0.03 -0.17 -0.01 -0.18 27 6 0.01 0.01 -0.04 0.00 -0.01 0.11 0.00 0.03 -0.25 28 6 0.03 0.02 -0.15 -0.06 -0.02 0.09 -0.02 -0.03 0.26 29 6 0.07 0.01 -0.01 -0.17 -0.03 -0.05 0.17 0.02 0.15 30 6 -0.08 -0.03 0.13 0.15 0.03 -0.02 -0.13 0.01 -0.31 31 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.02 32 1 -0.19 0.01 -0.11 -0.20 0.01 -0.11 -0.08 -0.00 -0.05 33 1 0.00 -0.01 -0.00 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 0.04 -0.03 0.02 0.05 -0.03 0.02 0.01 -0.00 0.01 36 1 -0.04 0.06 0.07 -0.05 0.08 0.09 -0.01 0.01 0.02 37 1 0.06 0.02 -0.01 0.07 0.02 -0.01 0.01 0.00 -0.00 38 1 -0.02 -0.00 0.03 -0.02 -0.00 0.03 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.00 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 0.20 0.04 -0.02 -0.18 -0.05 0.08 0.02 -0.00 0.06 44 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 -0.48 -0.10 0.01 0.31 0.06 -0.01 0.28 0.07 -0.15 46 1 -0.15 -0.05 0.17 0.25 0.07 -0.22 -0.27 -0.07 0.11 47 1 -0.26 -0.08 0.24 0.19 0.07 -0.26 0.31 0.08 -0.19 48 1 -0.25 -0.05 -0.04 0.40 0.08 0.00 -0.27 -0.07 0.12 118 119 120 A A A Frequencies -- 1652.7884 1670.6378 1680.6073 Red. masses -- 8.7284 6.0900 7.8300 Frc consts -- 14.0482 10.0146 13.0300 IR Inten -- 74.7356 172.7708 154.9071 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 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.06 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 0.01 -0.01 0.00 -0.00 16 6 -0.14 -0.08 0.22 -0.01 -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 0.08 -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 0.02 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 -0.02 0.02 -0.01 33 1 -0.00 0.04 -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 -0.17 0.03 -0.30 40 1 0.31 0.06 0.01 -0.00 0.00 -0.00 0.18 -0.04 0.32 41 1 -0.24 -0.01 -0.16 -0.01 -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 -0.01 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.36 -0.06 -0.12 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.11 -0.06 0.34 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.00 0.11 0.06 -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 -- 2313.6894 3066.7913 3088.4058 Red. masses -- 12.6680 1.0366 1.0836 Frc consts -- 39.9547 5.7443 6.0898 IR Inten -- 237.8677 39.7347 10.5761 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 -0.13 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 0.00 -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 -0.04 -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 0.18 -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 -0.07 -0.02 -0.01 34 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.02 -0.04 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 0.02 -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 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3090.2556 3161.1814 3175.7630 Red. masses -- 1.0629 1.1027 1.1035 Frc consts -- 5.9806 6.4923 6.5571 IR Inten -- 40.7679 36.5386 2.3747 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.06 -0.00 -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 -0.05 -0.04 0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.82 0.25 0.07 -0.00 -0.00 -0.00 -0.46 -0.14 -0.05 34 1 -0.16 -0.22 0.42 0.00 -0.00 -0.00 -0.26 -0.37 0.74 35 1 0.00 0.00 -0.01 0.00 -0.02 0.02 0.02 0.02 -0.03 36 1 -0.00 -0.00 0.00 -0.63 -0.11 -0.27 0.02 0.00 0.01 37 1 -0.00 0.00 -0.00 -0.26 0.64 -0.18 -0.01 0.01 -0.00 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 127 128 129 A A A Frequencies -- 3182.4159 3196.4803 3205.4989 Red. masses -- 1.1024 1.0876 1.0893 Frc consts -- 6.5781 6.5471 6.5945 IR Inten -- 15.6574 12.1687 7.9044 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 0.06 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 0.00 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 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 -0.01 -0.02 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.51 -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 0.14 -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 -0.02 -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 -0.11 0.86 0.00 0.01 -0.05 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 -0.39 -0.05 -0.29 0.04 0.01 0.03 48 1 0.00 0.00 -0.00 -0.00 -0.01 0.07 -0.07 -0.11 0.90 130 131 132 A A A Frequencies -- 3214.8708 3217.0955 3224.8644 Red. masses -- 1.0959 1.0874 1.0944 Frc consts -- 6.6734 6.6311 6.7056 IR Inten -- 18.0178 0.2254 3.9651 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 -0.04 -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 0.01 -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 -0.25 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 0.48 0.00 0.00 -0.00 0.00 0.01 -0.04 46 1 0.07 0.01 0.05 -0.00 -0.00 -0.00 0.74 0.09 0.53 47 1 0.70 0.08 0.50 -0.00 -0.00 -0.00 -0.06 -0.01 -0.04 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 -- 3230.4507 3242.6097 3252.7317 Red. masses -- 1.0955 1.0939 1.0965 Frc consts -- 6.7361 6.7764 6.8354 IR Inten -- 10.6025 0.2916 4.1882 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 0.01 -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 0.02 -0.02 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 -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 0.38 0.02 0.01 -0.02 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.01 -0.65 -0.30 0.69 0.00 0.00 -0.00 41 1 0.26 -0.13 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 -0.33 -0.42 0.75 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.27 0.25 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 -- 3258.3329 3272.2225 3657.3005 Red. masses -- 1.0986 1.0947 1.0668 Frc consts -- 6.8720 6.9058 8.4075 IR Inten -- 7.7798 2.1299 319.6473 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 0.01 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 0.01 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 0.06 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 -0.24 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 -0.13 -0.17 0.30 -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 -0.11 0.67 -0.63 -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 -- 6147.23625******************** X 0.99913 0.04116 0.00679 Y -0.04036 0.91241 0.40727 Z 0.01056 -0.40719 0.91328 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): 0.29359 0.06065 0.05946 Zero-point vibrational energy 939283.9 (Joules/Mol) 224.49424 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.36 29.50 32.50 45.53 54.24 (Kelvin) 74.02 80.13 101.00 105.01 129.65 169.35 197.36 206.22 225.27 269.26 289.41 304.49 320.84 343.53 345.40 401.01 410.17 415.96 434.93 454.98 486.12 526.61 564.08 580.19 584.08 611.31 643.36 669.32 688.27 744.11 760.39 777.82 797.45 817.60 826.03 832.20 877.18 878.65 901.36 917.62 952.14 961.89 988.19 996.08 1022.64 1032.22 1041.78 1082.34 1095.27 1107.30 1110.27 1127.05 1184.57 1199.10 1209.30 1215.03 1238.73 1263.07 1274.59 1322.93 1329.50 1377.26 1388.43 1389.75 1411.54 1416.40 1420.09 1450.39 1481.50 1488.90 1492.62 1534.67 1537.64 1598.03 1619.84 1626.80 1641.77 1666.24 1681.97 1688.70 1724.76 1729.51 1768.22 1773.51 1786.05 1790.20 1819.35 1883.29 1888.52 1894.84 1910.66 1934.30 1941.54 1953.19 1993.55 1998.21 2006.08 2008.23 2020.02 2064.97 2095.45 2100.37 2113.62 2120.41 2133.43 2145.81 2173.41 2211.23 2235.17 2250.57 2259.85 2321.77 2377.99 2403.68 2418.02 3328.88 4412.43 4443.53 4446.19 4548.23 4569.21 4578.79 4599.02 4612.00 4625.48 4628.68 4639.86 4647.90 4665.39 4679.96 4688.01 4708.00 5262.04 Zero-point correction= 0.357754 (Hartree/Particle) Thermal correction to Energy= 0.384298 Thermal correction to Enthalpy= 0.385242 Thermal correction to Gibbs Free Energy= 0.297119 Sum of electronic and zero-point Energies= -1794.928991 Sum of electronic and thermal Energies= -1794.902448 Sum of electronic and thermal Enthalpies= -1794.901504 Sum of electronic and thermal Free Energies= -1794.989627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.151 101.922 185.471 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.960 Vibrational 239.373 95.961 104.396 Vibration 1 0.593 1.987 7.756 Vibration 2 0.593 1.986 6.585 Vibration 3 0.593 1.985 6.393 Vibration 4 0.594 1.983 5.723 Vibration 5 0.594 1.982 5.376 Vibration 6 0.596 1.977 4.761 Vibration 7 0.596 1.975 4.604 Vibration 8 0.598 1.968 4.148 Vibration 9 0.599 1.967 4.071 Vibration 10 0.602 1.956 3.658 Vibration 11 0.608 1.935 3.138 Vibration 12 0.614 1.916 2.843 Vibration 13 0.616 1.910 2.759 Vibration 14 0.620 1.895 2.591 Vibration 15 0.632 1.857 2.256 Vibration 16 0.638 1.838 2.123 Vibration 17 0.643 1.823 2.030 Vibration 18 0.649 1.806 1.935 Vibration 19 0.657 1.781 1.812 Vibration 20 0.657 1.779 1.802 Vibration 21 0.679 1.713 1.542 Vibration 22 0.683 1.701 1.503 Vibration 23 0.686 1.694 1.479 Vibration 24 0.694 1.669 1.404 Vibration 25 0.703 1.643 1.330 Vibration 26 0.718 1.600 1.222 Vibration 27 0.739 1.542 1.096 Vibration 28 0.759 1.487 0.992 Vibration 29 0.769 1.463 0.951 Vibration 30 0.771 1.457 0.941 Vibration 31 0.787 1.416 0.876 Vibration 32 0.806 1.367 0.804 Vibration 33 0.823 1.327 0.751 Vibration 34 0.835 1.298 0.714 Vibration 35 0.872 1.212 0.617 Vibration 36 0.883 1.187 0.591 Vibration 37 0.896 1.160 0.564 Vibration 38 0.910 1.130 0.535 Vibration 39 0.924 1.100 0.508 Vibration 40 0.930 1.087 0.496 Vibration 41 0.935 1.078 0.488 Vibration 42 0.969 1.011 0.433 Vibration 43 0.970 1.009 0.432 Q Log10(Q) Ln(Q) Total Bot 0.216209-136 -136.665126 -314.683082 Total V=0 0.776792D+28 27.890305 64.219799 Vib (Bot) 0.225653-152 -152.646559 -351.481691 Vib (Bot) 1 0.182236D+02 1.260635 2.902719 Vib (Bot) 2 0.101030D+02 1.004450 2.312831 Vib (Bot) 3 0.916961D+01 0.962351 2.215894 Vib (Bot) 4 0.654187D+01 0.815702 1.878223 Vib (Bot) 5 0.548927D+01 0.739514 1.702795 Vib (Bot) 6 0.401739D+01 0.603944 1.390633 Vib (Bot) 7 0.370964D+01 0.569332 1.310936 Vib (Bot) 8 0.293781D+01 0.468023 1.077663 Vib (Bot) 9 0.282453D+01 0.450947 1.038343 Vib (Bot) 10 0.228164D+01 0.358247 0.824893 Vib (Bot) 11 0.173715D+01 0.239837 0.552245 Vib (Bot) 12 0.148348D+01 0.171283 0.394393 Vib (Bot) 13 0.141737D+01 0.151482 0.348800 Vib (Bot) 14 0.129256D+01 0.111451 0.256626 Vib (Bot) 15 0.107056D+01 0.029610 0.068180 Vib (Bot) 16 0.990853D+00 -0.003991 -0.009189 Vib (Bot) 17 0.937895D+00 -0.027846 -0.064117 Vib (Bot) 18 0.885912D+00 -0.052609 -0.121137 Vib (Bot) 19 0.821680D+00 -0.085297 -0.196404 Vib (Bot) 20 0.816757D+00 -0.087907 -0.202413 Vib (Bot) 21 0.690271D+00 -0.160980 -0.370671 Vib (Bot) 22 0.672583D+00 -0.172254 -0.396630 Vib (Bot) 23 0.661777D+00 -0.179289 -0.412827 Vib (Bot) 24 0.628297D+00 -0.201835 -0.464742 Vib (Bot) 25 0.595782D+00 -0.224913 -0.517881 Vib (Bot) 26 0.550317D+00 -0.259387 -0.597262 Vib (Bot) 27 0.498755D+00 -0.302113 -0.695640 Vib (Bot) 28 0.457250D+00 -0.339846 -0.782524 Vib (Bot) 29 0.440947D+00 -0.355614 -0.818831 Vib (Bot) 30 0.437130D+00 -0.359389 -0.827524 Vib (Bot) 31 0.411720D+00 -0.385398 -0.887412 Vib (Bot) 32 0.384391D+00 -0.415227 -0.956096 Vib (Bot) 33 0.364049D+00 -0.438841 -1.010468 Vib (Bot) 34 0.350103D+00 -0.455804 -1.049528 Vib (Bot) 35 0.312905D+00 -0.504587 -1.161855 Vib (Bot) 36 0.303032D+00 -0.518511 -1.193917 Vib (Bot) 37 0.292897D+00 -0.533285 -1.227934 Vib (Bot) 38 0.281981D+00 -0.549779 -1.265914 Vib (Bot) 39 0.271300D+00 -0.566550 -1.304529 Vib (Bot) 40 0.266980D+00 -0.573522 -1.320583 Vib (Bot) 41 0.263870D+00 -0.578609 -1.332297 Vib (Bot) 42 0.242481D+00 -0.615322 -1.416832 Vib (Bot) 43 0.241817D+00 -0.616514 -1.419576 Vib (V=0) 0.810722D+12 11.908872 27.421191 Vib (V=0) 1 0.187305D+02 1.272549 2.930152 Vib (V=0) 2 0.106154D+02 1.025934 2.362301 Vib (V=0) 3 0.968323D+01 0.986020 2.270395 Vib (V=0) 4 0.706095D+01 0.848863 1.954580 Vib (V=0) 5 0.601199D+01 0.779018 1.793756 Vib (V=0) 6 0.454839D+01 0.657857 1.514773 Vib (V=0) 7 0.424319D+01 0.627692 1.445315 Vib (V=0) 8 0.348005D+01 0.541586 1.247047 Vib (V=0) 9 0.336845D+01 0.527430 1.214452 Vib (V=0) 10 0.283578D+01 0.452673 1.042317 Vib (V=0) 11 0.230767D+01 0.363174 0.836240 Vib (V=0) 12 0.206548D+01 0.315021 0.725362 Vib (V=0) 13 0.200297D+01 0.301675 0.694632 Vib (V=0) 14 0.188590D+01 0.275518 0.634404 Vib (V=0) 15 0.168156D+01 0.225714 0.519725 Vib (V=0) 16 0.160986D+01 0.206788 0.476148 Vib (V=0) 17 0.156285D+01 0.193917 0.446510 Vib (V=0) 18 0.151727D+01 0.181063 0.416913 Vib (V=0) 19 0.146185D+01 0.164903 0.379704 Vib (V=0) 20 0.145765D+01 0.163653 0.376825 Vib (V=0) 21 0.135233D+01 0.131084 0.301832 Vib (V=0) 22 0.133807D+01 0.126480 0.291231 Vib (V=0) 23 0.132943D+01 0.123664 0.284748 Vib (V=0) 24 0.130297D+01 0.114934 0.264645 Vib (V=0) 25 0.127779D+01 0.106459 0.245131 Vib (V=0) 26 0.124354D+01 0.094659 0.217960 Vib (V=0) 27 0.120623D+01 0.081429 0.187497 Vib (V=0) 28 0.117755D+01 0.070980 0.163438 Vib (V=0) 29 0.116666D+01 0.066944 0.154144 Vib (V=0) 30 0.116414D+01 0.066006 0.151983 Vib (V=0) 31 0.114770D+01 0.059828 0.137758 Vib (V=0) 32 0.113068D+01 0.053339 0.122818 Vib (V=0) 33 0.111849D+01 0.048633 0.111981 Vib (V=0) 34 0.111039D+01 0.045474 0.104709 Vib (V=0) 35 0.108984D+01 0.037362 0.086030 Vib (V=0) 36 0.108466D+01 0.035294 0.081267 Vib (V=0) 37 0.107947D+01 0.033212 0.076473 Vib (V=0) 38 0.107403D+01 0.031018 0.071420 Vib (V=0) 39 0.106886D+01 0.028922 0.066594 Vib (V=0) 40 0.106681D+01 0.028089 0.064677 Vib (V=0) 41 0.106536D+01 0.027495 0.063309 Vib (V=0) 42 0.105570D+01 0.023539 0.054199 Vib (V=0) 43 0.105541D+01 0.023419 0.053925 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.266741D+08 7.426089 17.099203 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000676 -0.000004520 -0.000001848 2 9 -0.000000405 -0.000003202 -0.000002418 3 9 0.000000343 0.000002254 -0.000003316 4 8 0.000000321 0.000001982 0.000000678 5 7 -0.000000286 -0.000001700 0.000003180 6 7 0.000000250 -0.000000226 -0.000001070 7 7 -0.000000036 0.000000356 0.000004338 8 7 -0.000000226 -0.000001754 0.000005063 9 7 0.000000365 0.000003342 0.000003511 10 6 -0.000000077 0.000000095 -0.000000506 11 6 -0.000000162 -0.000000493 -0.000002714 12 6 -0.000000296 -0.000002036 0.000001232 13 6 0.000000070 0.000000692 -0.000001390 14 6 0.000000342 0.000001621 -0.000004214 15 6 0.000000124 -0.000001464 -0.000002056 16 6 0.000000101 -0.000000906 -0.000002297 17 6 0.000000459 0.000002879 -0.000000872 18 6 -0.000000576 -0.000001774 -0.000000900 19 6 -0.000000080 -0.000000536 -0.000002845 20 6 0.000000721 0.000003504 -0.000001660 21 6 -0.000000694 -0.000002547 0.000003400 22 6 -0.000000548 -0.000004007 -0.000001128 23 6 0.000000339 0.000001779 -0.000002763 24 6 -0.000000273 -0.000000669 0.000000069 25 6 -0.000000249 0.000000126 0.000005801 26 6 -0.000000311 -0.000002005 0.000000869 27 6 0.000000342 0.000001785 0.000000507 28 6 -0.000000032 -0.000000934 0.000001492 29 6 0.000000327 0.000002764 0.000001539 30 6 0.000000133 0.000001436 0.000001802 31 6 0.000000259 0.000002474 0.000002863 32 1 -0.000000200 -0.000001865 -0.000003538 33 1 -0.000000303 -0.000002093 0.000002106 34 1 -0.000000563 -0.000003632 0.000000445 35 1 0.000000520 0.000002961 -0.000003208 36 1 0.000000482 0.000002331 -0.000004682 37 1 0.000000329 0.000001147 -0.000005730 38 1 0.000000249 0.000002134 0.000002242 39 1 0.000000587 0.000004200 -0.000000187 40 1 -0.000000215 -0.000001854 -0.000003646 41 1 0.000000800 0.000005207 -0.000001446 42 1 -0.000000686 -0.000004292 0.000002486 43 1 -0.000000798 -0.000005460 -0.000000805 44 1 0.000000053 0.000001362 0.000007024 45 1 -0.000000584 -0.000003864 0.000000588 46 1 0.000000474 0.000002797 0.000000233 47 1 -0.000000355 -0.000002037 0.000002033 48 1 0.000000644 0.000004642 0.000001739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007024 RMS 0.000002228 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000348 RMS 0.000000050 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 --- 0.00128 0.00187 0.00275 0.00288 0.00519 Eigenvalues --- 0.00561 0.00857 0.01038 0.01356 0.01371 Eigenvalues --- 0.01435 0.01553 0.01615 0.01704 0.01719 Eigenvalues --- 0.01826 0.01834 0.02174 0.02208 0.02274 Eigenvalues --- 0.02302 0.02318 0.02351 0.02423 0.02480 Eigenvalues --- 0.02613 0.02641 0.02744 0.02817 0.03389 Eigenvalues --- 0.03648 0.03717 0.03794 0.04116 0.04228 Eigenvalues --- 0.04382 0.04446 0.04671 0.04794 0.05179 Eigenvalues --- 0.05373 0.05644 0.06124 0.06686 0.07106 Eigenvalues --- 0.07718 0.07879 0.07897 0.08187 0.09224 Eigenvalues --- 0.09788 0.10474 0.10829 0.11164 0.11446 Eigenvalues --- 0.11587 0.11708 0.11734 0.11903 0.12221 Eigenvalues --- 0.12595 0.13218 0.13917 0.14547 0.15277 Eigenvalues --- 0.16031 0.17289 0.17367 0.17664 0.17933 Eigenvalues --- 0.18312 0.18592 0.18983 0.19157 0.19379 Eigenvalues --- 0.19602 0.19887 0.20841 0.21341 0.21483 Eigenvalues --- 0.22559 0.23156 0.23264 0.23481 0.24329 Eigenvalues --- 0.26580 0.27069 0.27547 0.28621 0.29570 Eigenvalues --- 0.30114 0.30265 0.30487 0.32562 0.33010 Eigenvalues --- 0.33930 0.34479 0.34744 0.34794 0.34903 Eigenvalues --- 0.34963 0.35395 0.35633 0.36216 0.36254 Eigenvalues --- 0.36459 0.36515 0.36838 0.36995 0.37057 Eigenvalues --- 0.37084 0.37302 0.37538 0.37570 0.38463 Eigenvalues --- 0.39373 0.39683 0.41077 0.41339 0.42643 Eigenvalues --- 0.42947 0.43955 0.44649 0.45454 0.46883 Eigenvalues --- 0.47271 0.47316 0.47766 0.48511 0.49260 Eigenvalues --- 0.49500 0.50890 0.52473 0.52638 0.53471 Eigenvalues --- 0.57264 0.60568 1.20168 Angle between quadratic step and forces= 74.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000343 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 3.31933 0.00000 0.00000 0.00000 0.00000 3.31934 R2 3.23324 -0.00000 0.00000 0.00000 0.00000 3.23324 R3 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R4 2.53887 0.00000 0.00000 0.00000 0.00000 2.53887 R5 2.66722 -0.00000 0.00000 0.00000 0.00000 2.66722 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57182 0.00000 0.00000 0.00000 0.00000 2.57182 R8 2.73729 0.00000 0.00000 0.00000 0.00000 2.73729 R9 2.54375 0.00000 0.00000 0.00000 0.00000 2.54375 R10 2.45808 -0.00000 0.00000 -0.00000 -0.00000 2.45808 R11 2.60349 -0.00000 0.00000 -0.00000 -0.00000 2.60349 R12 2.50963 0.00000 0.00000 0.00000 0.00000 2.50963 R13 2.50339 -0.00000 0.00000 -0.00000 -0.00000 2.50339 R14 2.56138 -0.00000 0.00000 -0.00000 -0.00000 2.56138 R15 2.20964 -0.00000 0.00000 -0.00000 -0.00000 2.20964 R16 2.94500 -0.00000 0.00000 0.00000 0.00000 2.94500 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00000 -0.00000 2.89038 R19 2.88152 -0.00000 0.00000 -0.00000 -0.00000 2.88152 R20 2.83692 0.00000 0.00000 0.00000 0.00000 2.83692 R21 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R22 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R23 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R24 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63609 R25 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63916 R26 2.06151 -0.00000 0.00000 -0.00000 -0.00000 2.06151 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 R29 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R30 2.62866 -0.00000 0.00000 -0.00000 -0.00000 2.62866 R31 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R32 2.60153 0.00000 0.00000 0.00000 0.00000 2.60153 R33 2.76653 -0.00000 0.00000 -0.00000 -0.00000 2.76653 R34 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R37 2.04785 -0.00000 0.00000 -0.00000 -0.00000 2.04785 R38 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 R39 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R40 2.65382 0.00000 0.00000 0.00000 0.00000 2.65382 R41 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R42 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R43 2.61435 0.00000 0.00000 0.00000 0.00000 2.61435 R44 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R45 2.61664 -0.00000 0.00000 -0.00000 -0.00000 2.61664 R46 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R47 2.65447 -0.00000 0.00000 -0.00000 -0.00000 2.65447 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R49 2.65218 -0.00000 0.00000 -0.00000 -0.00000 2.65218 R50 2.05028 -0.00000 0.00000 -0.00000 -0.00000 2.05028 R51 2.69048 -0.00000 0.00000 -0.00000 -0.00000 2.69048 A1 1.55734 -0.00000 0.00000 -0.00000 -0.00000 1.55734 A2 1.86503 -0.00000 0.00000 -0.00000 -0.00000 1.86503 A3 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A4 1.91180 -0.00000 0.00000 -0.00000 -0.00000 1.91180 A5 2.26787 0.00000 0.00000 0.00000 0.00000 2.26787 A6 1.95153 -0.00000 0.00000 -0.00000 -0.00000 1.95153 A7 1.77982 -0.00000 0.00000 -0.00000 -0.00000 1.77982 A8 1.78506 0.00000 0.00000 0.00000 0.00000 1.78506 A9 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A10 1.89863 0.00000 0.00000 -0.00000 -0.00000 1.89863 A11 1.93340 0.00000 0.00000 0.00000 0.00000 1.93340 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.91447 0.00000 0.00000 0.00000 0.00000 1.91447 A14 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A15 1.93759 0.00000 0.00000 0.00000 0.00000 1.93759 A16 1.95743 -0.00000 0.00000 -0.00000 -0.00000 1.95743 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92941 0.00000 0.00000 -0.00000 -0.00000 1.92941 A19 1.90779 -0.00000 0.00000 0.00000 0.00000 1.90779 A20 1.87882 0.00000 0.00000 -0.00000 -0.00000 1.87882 A21 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A22 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A23 1.87597 -0.00000 0.00000 -0.00000 -0.00000 1.87597 A24 1.89678 0.00000 0.00000 0.00000 0.00000 1.89678 A25 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A26 1.89985 -0.00000 0.00000 -0.00000 -0.00000 1.89985 A27 2.14108 -0.00000 0.00000 -0.00000 -0.00000 2.14108 A28 2.11251 -0.00000 0.00000 -0.00000 -0.00000 2.11251 A29 2.02955 0.00000 0.00000 0.00000 0.00000 2.02955 A30 1.92508 -0.00000 0.00000 -0.00000 -0.00000 1.92508 A31 1.93257 -0.00000 0.00000 -0.00000 -0.00000 1.93257 A32 1.92747 -0.00000 0.00000 -0.00000 -0.00000 1.92747 A33 1.89519 0.00000 0.00000 0.00000 0.00000 1.89519 A34 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A35 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A36 1.98678 0.00000 0.00000 0.00000 0.00000 1.98678 A37 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A38 2.18488 -0.00000 0.00000 0.00000 0.00000 2.18488 A39 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A40 2.04509 -0.00000 0.00000 -0.00000 -0.00000 2.04509 A41 2.16057 -0.00000 0.00000 -0.00000 -0.00000 2.16057 A42 2.13349 0.00000 0.00000 0.00000 0.00000 2.13349 A43 2.05612 -0.00000 0.00000 0.00000 0.00000 2.05612 A44 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A45 2.00094 0.00000 0.00000 0.00000 0.00000 2.00094 A46 2.08128 -0.00000 0.00000 0.00000 0.00000 2.08128 A47 2.20096 -0.00000 0.00000 -0.00000 -0.00000 2.20096 A48 2.04563 -0.00000 0.00000 -0.00000 -0.00000 2.04563 A49 2.11310 0.00000 0.00000 0.00000 0.00000 2.11310 A50 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A51 2.06670 0.00000 0.00000 0.00000 0.00000 2.06670 A52 2.12242 0.00000 0.00000 0.00000 0.00000 2.12242 A53 2.09407 -0.00000 0.00000 -0.00000 -0.00000 2.09407 A54 1.93175 0.00000 0.00000 0.00000 0.00000 1.93175 A55 2.13616 -0.00000 0.00000 -0.00000 -0.00000 2.13616 A56 2.21523 0.00000 0.00000 0.00000 0.00000 2.21523 A57 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A58 2.10452 -0.00000 0.00000 -0.00000 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-2.32867 D66 0.81908 0.00000 0.00000 -0.00000 -0.00000 0.81908 D67 -0.24602 -0.00000 0.00000 -0.00000 -0.00000 -0.24602 D68 2.90173 0.00000 0.00000 -0.00000 -0.00000 2.90173 D69 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D70 3.12890 -0.00000 0.00000 0.00000 0.00000 3.12890 D71 -3.13165 0.00000 0.00000 -0.00000 -0.00000 -3.13165 D72 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00331 D73 -3.13168 -0.00000 0.00000 -0.00000 -0.00000 -3.13168 D74 0.01617 0.00000 0.00000 -0.00000 -0.00000 0.01617 D75 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D76 -3.13463 -0.00000 0.00000 -0.00000 -0.00000 -3.13463 D77 3.13237 0.00000 0.00000 0.00000 0.00000 3.13237 D78 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D79 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00380 D80 -3.13548 0.00000 0.00000 0.00000 0.00000 -3.13548 D81 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D82 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D83 3.13640 0.00000 0.00000 0.00000 0.00000 3.13640 D84 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D85 0.00440 0.00000 0.00000 0.00000 0.00000 0.00440 D86 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13368 D87 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D88 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D89 -3.13724 -0.00000 0.00000 -0.00000 -0.00000 -3.13725 D90 0.00403 -0.00000 0.00000 -0.00000 -0.00000 0.00403 D91 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D92 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D93 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D94 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D95 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D96 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13758 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D100 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D101 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D102 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D103 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D106 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D107 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D108 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D109 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D110 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D112 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D113 -0.00063 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D114 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D117 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D121 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D122 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D123 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.071568D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7565 -DE/DX = 0.0 ! ! R2 R(1,22) 1.711 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3577 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3435 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4114 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3609 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4485 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3461 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3008 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3777 -DE/DX = 0.0 ! ! R12 R(7,25) 1.328 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3247 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3554 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1693 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5584 -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) 1.5248 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5012 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0961 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0938 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0908 -DE/DX = 0.0 ! ! R24 R(13,16) 1.395 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3966 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0909 -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) 1.391 -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) 1.464 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3875 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3867 -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) 1.4043 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4038 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3835 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0856 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3847 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0845 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4047 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4035 -DE/DX = 0.0 ! ! R50 R(29,48) 1.085 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4237 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2289 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8585 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.7938 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5381 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9396 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8142 -DE/DX = 0.0 ! ! A7 A(5,7,25) 101.9759 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2766 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.824 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7834 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7755 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.162 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.6913 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5328 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0159 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1525 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9772 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.547 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.3081 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6482 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7458 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.879 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4854 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6774 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1346 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8536 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.675 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0382 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2846 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2992 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7281 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4357 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.5867 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.4083 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3125 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8339 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9807 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1845 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0296 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.175 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7913 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2401 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8072 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9517 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6455 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2483 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.1059 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2058 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0717 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7224 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4131 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6055 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9814 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.681 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.3931 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9233 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4753 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5803 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9408 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5062 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4289 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0648 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5737 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8299 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5964 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.5132 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.1982 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.2866 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9876 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1623 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.85 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.94 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7557 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3043 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9133 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3538 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.733 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9442 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3673 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.6884 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6183 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1514 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2303 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.007 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0299 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.45 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.2346 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3756 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.7381 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.7023 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -45.8088 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.8773 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1076 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.939 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.4135 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.022 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7837 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7091 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.8554 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0937 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.3311 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.211 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.324 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.2181 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3866 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.2826 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0882 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.8995 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2819 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2177 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0658 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5068 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4771 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.965 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -54.0474 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.1719 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.6309 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.0409 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.8216 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.3755 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.0717 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.709 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.5118 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.527 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.0297 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.4113 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.6941 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.7492 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.6324 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.3069 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.8636 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.7548 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.8796 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.5583 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.4387 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.1235 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.2267 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.2111 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0629 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1586 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1265 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.0637 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.7147 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.7469 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.383 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3955 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.5724 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 102.0971 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.55 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4232 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.9298 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.0959 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.2571 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0327 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.273 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4302 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1898 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.432 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9266 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0403 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.6011 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.4713 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.3962 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2179 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6496 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0687 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9376 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.7026 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3037 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.252 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.5464 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5443 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2498 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -179.7511 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 0.2309 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 0.0367 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -179.9814 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9698 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0963 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1636 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7702 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8933 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.04 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1005 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9662 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.9158 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.0634 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.0664 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.9544 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.8978 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1306 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0848 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8869 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9751 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.9794 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0044 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0364 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.9652 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9349 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0635 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0497 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9418 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9751 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.0334 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0316 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9598 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9668 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0418 -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 0.303704D+01 0.771939D+01 0.257491D+02 x -0.207758D+01 -0.528067D+01 -0.176144D+02 y -0.109853D+01 -0.279218D+01 -0.931373D+01 z 0.192368D+01 0.488950D+01 0.163096D+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 0.365339D+03 0.541377D+02 0.602363D+02 aniso 0.293089D+03 0.434313D+02 0.483239D+02 xx 0.517223D+03 0.766445D+02 0.852785D+02 yx 0.396750D+02 0.587922D+01 0.654152D+01 yy 0.213560D+03 0.316463D+02 0.352112D+02 zx -0.444339D+02 -0.658443D+01 -0.732616D+01 zy -0.450821D+02 -0.668048D+01 -0.743303D+01 zz 0.365235D+03 0.541223D+02 0.602192D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.78770418 -0.98993011 3.12235221 9 -2.27282439 0.40398095 7.37212624 9 -11.03980391 -0.76643764 7.85782766 8 -2.75769566 0.08716487 -0.66096278 7 -2.49120429 4.70362928 2.57050139 7 2.70516003 -2.10620373 -1.12866038 7 -3.82095777 5.27217657 0.44382008 7 -5.18370876 7.63323973 3.75510682 7 9.44105908 -2.65325909 -13.84332695 6 -2.15390838 0.10164145 1.93697759 6 -0.38733338 -2.20581025 2.41437738 6 -0.75405319 2.58820247 2.56356467 6 -4.54178374 -0.15060716 3.54592796 6 -1.59253119 -4.64422049 1.46317010 6 2.17819142 -1.84617042 1.25814341 6 -4.50839339 0.00832234 6.17701162 6 -6.90132371 -0.53597072 2.42822541 6 5.21535645 -1.62413606 -1.62331114 6 -6.64618405 -0.18624726 7.67428061 6 -9.10561611 -0.75002460 3.84424589 6 -3.35363697 6.10214044 4.51241353 6 6.62861398 -0.98210087 0.46437939 6 -8.93434846 -0.56931439 6.45280660 6 6.14540489 -1.83187509 -4.22053177 6 -5.39707527 7.04068334 1.27236398 6 8.68747355 -1.37081054 -4.82722182 6 4.47714255 -2.50717801 -6.16955253 6 9.54247292 -1.57697846 -7.28919414 6 5.31095759 -2.72018262 -8.64061865 6 7.85643020 -2.25662946 -9.22349599 6 8.72652228 -2.47387574 -11.76011551 1 -0.14036369 -2.31955855 4.46773116 1 0.69193271 2.91488962 1.12304598 1 0.15166951 2.52449887 4.41408914 1 -1.83370748 -4.57200176 -0.58291088 1 -3.44284118 -4.93344847 2.33438234 1 -0.39929939 -6.26456285 1.92200674 1 -3.45601926 1.74363837 -1.05589792 1 -6.97958335 -0.67925708 0.38477278 1 -6.52547432 -0.03982006 9.71157450 1 -10.92642528 -1.05081221 2.95663224 1 -2.58628811 5.94564830 6.40004365 1 8.61772832 -0.53371036 0.57949219 1 -6.73633995 7.93684401 0.01695393 1 10.01876560 -0.84409349 -3.35780099 1 2.51215679 -2.86092767 -5.70705305 1 11.51059344 -1.21712962 -7.73589961 1 4.00659547 -3.24428108 -10.13313723 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.303704D+01 0.771939D+01 0.257491D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.303704D+01 0.771939D+01 0.257491D+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 0.365339D+03 0.541377D+02 0.602363D+02 aniso 0.293089D+03 0.434313D+02 0.483239D+02 xx 0.396521D+03 0.587583D+02 0.653775D+02 yx -0.110229D+01 -0.163342D+00 -0.181743D+00 yy 0.204183D+03 0.302568D+02 0.336653D+02 zx -0.724300D+02 -0.107330D+02 -0.119421D+02 zy 0.383142D+02 0.567758D+01 0.631716D+01 zz 0.495314D+03 0.733979D+02 0.816662D+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,0.7567618972,-1.46333234 36,2.5902226531\F,-3.5592364865,-1.0322407137,1.725579972\F,-6.9513849 343,-0.992168411,-1.5092865381\O,-0.8089430934,0.3900108051,-1.2031423 776\N,-2.2481806271,1.9973675484,0.8600932959\N,1.598801296,-1.0260982 585,0.197810308\N,-2.0259760653,2.7877941721,-0.2252791588\N,-3.928462 4737,3.4125694625,0.8432236194\N,8.7886243821,0.6013315916,-1.73025810 38\C,-1.5225830805,-0.148612858,-0.1110146389\C,-0.8434227794,-1.50485 121,0.2468329459\C,-1.4201939514,0.8296701767,1.0817032043\C,-2.986390 6725,-0.3879531356,-0.4844120896\C,-0.7586628689,-2.4131640147,-0.9750 099459\C,0.5149682842,-1.3141288563,0.8568379701\C,-3.9389731326,-0.81 68776107,0.4399912653\C,-3.4417834262,-0.172457962,-1.7869603433\C,2.6 869954254,-0.8979768969,1.0329720164\C,-5.2725514118,-1.0268110398,0.1 307307375\C,-4.7694969815,-0.3709934731,-2.1512570458\C,-3.3888885218, 2.3755852646,1.4664779848\C,2.4133900298,-1.0983342509,2.3672202012\C, -5.6636138206,-0.7960568853,-1.1803225559\C,3.9949979277,-0.5765263996 ,0.4593401751\C,-3.0627719555,3.616442179,-0.1796096263\C,5.1374678399 ,-0.4397388077,1.264465702\C,4.1247896754,-0.3984641246,-0.9271074134\ C,6.3680483708,-0.1373950895,0.7092998886\C,5.3512116318,-0.0960096002 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THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 4 hours 55 minutes 37.6 seconds. Elapsed time: 0 days 1 hours 13 minutes 58.5 seconds. File lengths (MBytes): RWF= 1793 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 13 13:27:53 2023.