Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_toluene.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-86732.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= 86734. 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=toluene) ---------------------------------------------------------------------- 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=13,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 = 0.00608 SCF Done: E(RM06L) = -1795.28186058 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58781 -24.55063 -24.54007 -18.99488 -14.29357 Alpha occ. eigenvalues -- -14.23130 -14.20282 -14.19521 -14.19148 -10.16786 Alpha occ. eigenvalues -- -10.16438 -10.15521 -10.14073 -10.14004 -10.12660 Alpha occ. eigenvalues -- -10.12133 -10.11751 -10.11272 -10.10754 -10.10633 Alpha occ. eigenvalues -- -10.10023 -10.10008 -10.09326 -10.09165 -10.08883 Alpha occ. eigenvalues -- -10.08740 -10.08697 -10.08619 -10.08146 -10.08052 Alpha occ. eigenvalues -- -10.06149 -7.94184 -5.85321 -5.84921 -5.84527 Alpha occ. eigenvalues -- -1.22099 -1.21528 -1.05886 -1.01593 -0.94502 Alpha occ. eigenvalues -- -0.88739 -0.86803 -0.84855 -0.84300 -0.82333 Alpha occ. eigenvalues -- -0.79699 -0.77966 -0.76856 -0.74350 -0.73592 Alpha occ. eigenvalues -- -0.73463 -0.71471 -0.69885 -0.64387 -0.62878 Alpha occ. eigenvalues -- -0.60925 -0.60679 -0.60223 -0.59535 -0.57834 Alpha occ. eigenvalues -- -0.56887 -0.55805 -0.53360 -0.52674 -0.51443 Alpha occ. eigenvalues -- -0.51263 -0.50731 -0.48793 -0.48563 -0.46856 Alpha occ. eigenvalues -- -0.46575 -0.45118 -0.44507 -0.44177 -0.43437 Alpha occ. eigenvalues -- -0.42895 -0.42556 -0.42116 -0.41432 -0.41185 Alpha occ. eigenvalues -- -0.40647 -0.40426 -0.40122 -0.39850 -0.39274 Alpha occ. eigenvalues -- -0.38334 -0.37716 -0.37272 -0.36376 -0.35886 Alpha occ. eigenvalues -- -0.34809 -0.34534 -0.34071 -0.33658 -0.33289 Alpha occ. eigenvalues -- -0.33137 -0.32989 -0.32540 -0.32405 -0.32024 Alpha occ. eigenvalues -- -0.30322 -0.30074 -0.28290 -0.28119 -0.26466 Alpha occ. eigenvalues -- -0.26204 -0.26114 -0.25557 -0.25290 -0.24835 Alpha occ. eigenvalues -- -0.24539 -0.23176 -0.21402 Alpha virt. eigenvalues -- -0.08925 -0.05967 -0.04504 -0.04283 -0.03631 Alpha virt. eigenvalues -- -0.03335 -0.01615 0.00581 0.00685 0.01031 Alpha virt. eigenvalues -- 0.05477 0.06255 0.07554 0.07864 0.08746 Alpha virt. eigenvalues -- 0.09911 0.10438 0.10538 0.11024 0.11427 Alpha virt. eigenvalues -- 0.12254 0.12417 0.13139 0.13437 0.14339 Alpha virt. eigenvalues -- 0.14635 0.14959 0.15082 0.15299 0.16263 Alpha virt. eigenvalues -- 0.16716 0.17037 0.17795 0.18562 0.19030 Alpha virt. eigenvalues -- 0.19433 0.19666 0.19931 0.20870 0.21767 Alpha virt. eigenvalues -- 0.22562 0.22953 0.23609 0.24604 0.25196 Alpha virt. eigenvalues -- 0.27127 0.28272 0.28543 0.29223 0.30344 Alpha virt. eigenvalues -- 0.31421 0.31735 0.32130 0.33594 0.34593 Alpha virt. eigenvalues -- 0.36047 0.36751 0.37299 0.38099 0.39327 Alpha virt. eigenvalues -- 0.40415 0.41546 0.42645 0.43615 0.46394 Alpha virt. eigenvalues -- 0.47203 0.48369 0.49136 0.49568 0.50032 Alpha virt. eigenvalues -- 0.50356 0.50717 0.50965 0.51951 0.52416 Alpha virt. eigenvalues -- 0.52745 0.53302 0.54093 0.54257 0.54935 Alpha virt. eigenvalues -- 0.55178 0.55944 0.56329 0.56824 0.57027 Alpha virt. eigenvalues -- 0.57056 0.57547 0.57791 0.58289 0.59169 Alpha virt. eigenvalues -- 0.59303 0.59674 0.60424 0.60587 0.61508 Alpha virt. eigenvalues -- 0.62174 0.62707 0.63278 0.63773 0.64049 Alpha virt. eigenvalues -- 0.64268 0.64611 0.65233 0.65302 0.66107 Alpha virt. eigenvalues -- 0.67134 0.68395 0.69785 0.70115 0.71325 Alpha virt. eigenvalues -- 0.71502 0.71769 0.72658 0.73059 0.73253 Alpha virt. eigenvalues -- 0.74795 0.75386 0.76191 0.76513 0.76747 Alpha virt. eigenvalues -- 0.76841 0.77215 0.78363 0.78872 0.79180 Alpha virt. eigenvalues -- 0.80109 0.80415 0.80464 0.80767 0.80955 Alpha virt. eigenvalues -- 0.81899 0.82164 0.83397 0.83698 0.84234 Alpha virt. eigenvalues -- 0.84629 0.85168 0.85677 0.85944 0.86369 Alpha virt. eigenvalues -- 0.86915 0.87472 0.87735 0.88124 0.88838 Alpha virt. eigenvalues -- 0.90006 0.91624 0.91931 0.92840 0.93261 Alpha virt. eigenvalues -- 0.93682 0.95266 0.95509 0.95621 0.97301 Alpha virt. eigenvalues -- 0.97860 0.99075 0.99708 1.00491 1.01229 Alpha virt. eigenvalues -- 1.02393 1.02896 1.04599 1.05982 1.08195 Alpha virt. eigenvalues -- 1.08551 1.10378 1.10815 1.11795 1.12641 Alpha virt. eigenvalues -- 1.13933 1.14498 1.15496 1.16081 1.16865 Alpha virt. eigenvalues -- 1.17343 1.18199 1.19167 1.19885 1.20486 Alpha virt. eigenvalues -- 1.21147 1.22034 1.22823 1.23468 1.24981 Alpha virt. eigenvalues -- 1.26121 1.26783 1.28260 1.28714 1.30109 Alpha virt. eigenvalues -- 1.30451 1.30686 1.31302 1.32449 1.33014 Alpha virt. eigenvalues -- 1.33355 1.33867 1.34352 1.35285 1.35865 Alpha virt. eigenvalues -- 1.36136 1.36556 1.37178 1.38284 1.39583 Alpha virt. eigenvalues -- 1.40601 1.41105 1.41626 1.42718 1.44233 Alpha virt. eigenvalues -- 1.44628 1.45812 1.47336 1.48024 1.48357 Alpha virt. eigenvalues -- 1.49813 1.51057 1.52429 1.52801 1.54501 Alpha virt. eigenvalues -- 1.57134 1.57850 1.58991 1.60226 1.61519 Alpha virt. eigenvalues -- 1.62749 1.63709 1.64836 1.67527 1.69223 Alpha virt. eigenvalues -- 1.70527 1.71731 1.73006 1.73174 1.74084 Alpha virt. eigenvalues -- 1.74512 1.75077 1.75723 1.76916 1.78059 Alpha virt. eigenvalues -- 1.78393 1.78716 1.78909 1.79775 1.80685 Alpha virt. eigenvalues -- 1.80888 1.81156 1.82850 1.83834 1.84203 Alpha virt. eigenvalues -- 1.85331 1.85739 1.86303 1.87325 1.88386 Alpha virt. eigenvalues -- 1.89426 1.90019 1.90502 1.91123 1.91835 Alpha virt. eigenvalues -- 1.91898 1.92174 1.92576 1.93039 1.94682 Alpha virt. eigenvalues -- 1.94961 1.96715 1.96783 1.97009 1.97818 Alpha virt. eigenvalues -- 1.98709 1.99694 2.01415 2.02257 2.03316 Alpha virt. eigenvalues -- 2.03986 2.04169 2.04856 2.05271 2.06391 Alpha virt. eigenvalues -- 2.07879 2.07896 2.08845 2.09241 2.10191 Alpha virt. eigenvalues -- 2.10876 2.11328 2.13184 2.13716 2.14440 Alpha virt. eigenvalues -- 2.17645 2.18575 2.20345 2.21141 2.22298 Alpha virt. eigenvalues -- 2.23561 2.23931 2.24509 2.25552 2.26091 Alpha virt. eigenvalues -- 2.26713 2.27044 2.27731 2.28831 2.30197 Alpha virt. eigenvalues -- 2.30284 2.30862 2.31612 2.32634 2.32876 Alpha virt. eigenvalues -- 2.35006 2.35575 2.36334 2.37621 2.38194 Alpha virt. eigenvalues -- 2.39515 2.40199 2.41154 2.41541 2.42203 Alpha virt. eigenvalues -- 2.42945 2.45263 2.46482 2.47040 2.48064 Alpha virt. eigenvalues -- 2.48754 2.49123 2.49335 2.50335 2.51151 Alpha virt. eigenvalues -- 2.52205 2.53631 2.54985 2.55763 2.57085 Alpha virt. eigenvalues -- 2.57847 2.58061 2.59330 2.59867 2.60059 Alpha virt. eigenvalues -- 2.60820 2.61587 2.61982 2.62422 2.63000 Alpha virt. eigenvalues -- 2.63639 2.65855 2.66411 2.67375 2.67962 Alpha virt. eigenvalues -- 2.69780 2.70911 2.71001 2.71831 2.72550 Alpha virt. eigenvalues -- 2.74422 2.75750 2.77810 2.78381 2.78745 Alpha virt. eigenvalues -- 2.80741 2.81810 2.82027 2.83007 2.85416 Alpha virt. eigenvalues -- 2.85704 2.86533 2.87262 2.89729 2.92730 Alpha virt. eigenvalues -- 2.93024 2.95179 2.95904 2.97037 2.98106 Alpha virt. eigenvalues -- 3.00703 3.01825 3.05464 3.08497 3.09461 Alpha virt. eigenvalues -- 3.10653 3.11439 3.13054 3.14945 3.16878 Alpha virt. eigenvalues -- 3.17422 3.22799 3.23298 3.24993 3.25212 Alpha virt. eigenvalues -- 3.31023 3.31081 3.32198 3.35479 3.36684 Alpha virt. eigenvalues -- 3.40893 3.41960 3.43988 3.46696 3.47530 Alpha virt. eigenvalues -- 3.50479 3.50906 3.51526 3.52647 3.54870 Alpha virt. eigenvalues -- 3.57508 3.58855 3.62483 3.80481 3.86343 Alpha virt. eigenvalues -- 3.89687 4.03150 4.11468 4.14528 4.16078 Alpha virt. eigenvalues -- 4.16895 4.17502 4.21869 4.22858 4.23134 Alpha virt. eigenvalues -- 4.24931 4.27311 4.31097 4.36414 4.40989 Alpha virt. eigenvalues -- 4.43690 4.44849 4.49588 4.51222 4.52137 Alpha virt. eigenvalues -- 4.52618 4.56924 4.60567 4.68531 4.72639 Alpha virt. eigenvalues -- 4.73009 4.84863 4.95370 5.00405 5.35937 Alpha virt. eigenvalues -- 5.74240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.412573 -0.000060 -0.000000 0.000059 0.000088 -0.079693 2 F -0.000060 9.165523 -0.000001 0.000015 -0.001309 -0.000000 3 F -0.000000 -0.000001 9.130629 0.000000 -0.000000 -0.000000 4 O 0.000059 0.000015 0.000000 8.266099 -0.003652 0.002368 5 N 0.000088 -0.001309 -0.000000 -0.003652 6.775900 0.000005 6 N -0.079693 -0.000000 -0.000000 0.002368 0.000005 6.915899 7 N -0.000003 -0.000005 0.000000 -0.011900 0.253206 0.000002 8 N 0.000000 0.000018 -0.000000 -0.000011 -0.081747 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003045 -0.000594 0.000000 0.211692 -0.041066 -0.002743 11 C -0.065655 -0.004521 -0.000000 -0.065911 0.003486 -0.062770 12 C 0.002597 -0.000069 -0.000000 -0.044818 0.231241 -0.002125 13 C -0.000268 -0.052965 0.000066 -0.053013 -0.011604 -0.000007 14 C 0.004098 0.000080 -0.000000 -0.002334 -0.000082 -0.004751 15 C 0.266808 -0.000035 0.000000 -0.000588 0.000422 0.436490 16 C -0.000037 0.239837 0.002955 0.002610 0.000724 -0.000001 17 C 0.000003 0.003030 0.003019 -0.005969 0.000502 0.000002 18 C -0.090352 -0.000000 -0.000000 0.000242 -0.000004 0.421717 19 C -0.000001 -0.034781 -0.032426 -0.000064 -0.000006 0.000000 20 C -0.000000 -0.000026 -0.036870 0.000850 0.000005 0.000000 21 C 0.000001 0.000526 0.000000 -0.000172 0.368082 -0.000000 22 C 0.310687 0.000000 0.000000 -0.000010 -0.000002 -0.114162 23 C -0.000000 0.002381 0.259244 -0.000011 0.000022 0.000000 24 C 0.002420 0.000000 -0.000000 0.000009 -0.000000 -0.062857 25 C 0.000000 -0.000001 0.000000 0.000226 -0.114291 -0.000000 26 C 0.000248 0.000000 0.000000 0.000000 0.000000 0.004441 27 C 0.000115 -0.000000 0.000000 -0.000032 0.000000 -0.008006 28 C 0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000119 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000677 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000005 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.003750 0.010177 0.000000 0.003160 -0.000029 0.003366 33 H -0.003683 0.000192 0.000000 -0.000503 -0.035780 0.000934 34 H 0.000029 0.008179 0.000000 0.003599 -0.032978 0.000137 35 H 0.000167 -0.000002 -0.000000 0.005969 -0.000002 0.005691 36 H -0.000148 0.000008 0.000000 -0.000328 -0.000001 0.000235 37 H 0.000506 0.000000 0.000000 0.000176 0.000001 0.000040 38 H 0.000008 0.000002 0.000000 0.284234 -0.006423 -0.000029 39 H 0.000000 -0.000022 -0.000023 0.018097 0.000034 -0.000000 40 H 0.000000 -0.000687 -0.001445 0.000000 -0.000000 0.000000 41 H 0.000000 0.000001 -0.000848 0.000005 -0.000001 0.000000 42 H 0.000000 0.001657 -0.000000 0.000001 -0.044024 0.000000 43 H -0.030899 0.000000 -0.000000 -0.000000 0.000000 0.003722 44 H -0.000000 -0.000000 0.000000 0.000003 0.004684 0.000000 45 H -0.000032 0.000000 0.000000 0.000000 -0.000000 -0.000016 46 H 0.000087 -0.000000 -0.000000 0.000133 -0.000000 0.014352 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 -0.003045 -0.065655 0.002597 2 F -0.000005 0.000018 0.000000 -0.000594 -0.004521 -0.000069 3 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.011900 -0.000011 -0.000000 0.211692 -0.065911 -0.044818 5 N 0.253206 -0.081747 0.000000 -0.041066 0.003486 0.231241 6 N 0.000002 0.000000 -0.000000 -0.002743 -0.062770 -0.002125 7 N 6.874324 -0.063634 -0.000000 -0.000561 0.000045 -0.054236 8 N -0.063634 6.758517 0.000000 -0.000119 0.000000 0.005394 9 N -0.000000 0.000000 6.726185 -0.000000 0.000000 0.000000 10 C -0.000561 -0.000119 -0.000000 4.895153 0.344861 0.327347 11 C 0.000045 0.000000 0.000000 0.344861 5.115571 -0.051629 12 C -0.054236 0.005394 0.000000 0.327347 -0.051629 5.042582 13 C -0.000716 -0.000606 0.000000 0.296244 -0.065647 -0.069567 14 C -0.000001 -0.000000 -0.000000 -0.047005 0.345452 0.004996 15 C -0.000016 -0.000000 0.000000 -0.042651 0.333613 -0.005836 16 C 0.000033 -0.000212 0.000000 -0.048959 0.000356 -0.004102 17 C 0.000464 -0.000110 -0.000000 -0.042681 -0.002998 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-0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000160 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 -0.000097 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.475322 -0.000000 0.000499 -0.000006 0.000001 0.000000 44 H -0.000000 0.495276 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000499 -0.000000 0.553784 -0.000152 -0.003996 0.000018 46 H -0.000006 -0.000000 -0.000152 0.509958 0.000016 -0.003576 47 H 0.000001 -0.000000 -0.003996 0.000016 0.513350 -0.000147 48 H 0.000000 0.000000 0.000018 -0.003576 -0.000147 0.512419 Mulliken charges: 1 1 S 0.277110 2 F -0.336548 3 F -0.324300 4 O -0.610230 5 N -0.265401 6 N -0.472794 7 N -0.334732 8 N -0.499944 9 N -0.508123 10 C 0.295537 11 C -0.120722 12 C -0.105841 13 C -0.021261 14 C -0.377413 15 C 0.061310 16 C 0.381116 17 C -0.151378 18 C 0.294032 19 C -0.282851 20 C -0.215745 21 C 0.252354 22 C -0.406835 23 C 0.427669 24 C 0.065915 25 C 0.209846 26 C -0.159200 27 C -0.151575 28 C -0.136877 29 C -0.131914 30 C 0.063671 31 C 0.264366 32 H 0.134490 33 H 0.179257 34 H 0.158783 35 H 0.164717 36 H 0.130146 37 H 0.139401 38 H 0.358978 39 H 0.162859 40 H 0.189965 41 H 0.173007 42 H 0.192698 43 H 0.193942 44 H 0.175447 45 H 0.142301 46 H 0.173532 47 H 0.175314 48 H 0.175921 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.277110 2 F -0.336548 3 F -0.324300 4 O -0.251252 5 N -0.265401 6 N -0.472794 7 N -0.334732 8 N -0.499944 9 N -0.508123 10 C 0.295537 11 C 0.013768 12 C 0.232199 13 C -0.021261 14 C 0.056850 15 C 0.061310 16 C 0.381116 17 C 0.011482 18 C 0.294032 19 C -0.092886 20 C -0.042739 21 C 0.445052 22 C -0.212893 23 C 0.427669 24 C 0.065915 25 C 0.385293 26 C -0.016900 27 C 0.021957 28 C 0.038438 29 C 0.044007 30 C 0.063671 31 C 0.264366 Electronic spatial extent (au): = 17462.2023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9231 Y= -2.6134 Z= 4.2795 Tot= 7.0272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.7372 YY= -188.2249 ZZ= -168.0089 XY= -1.1562 XZ= 25.3579 YZ= -4.4503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4135 YY= 14.0988 ZZ= 34.3148 XY= -1.1562 XZ= 25.3579 YZ= -4.4503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -610.0552 YYY= 25.5285 ZZZ= -44.0809 XYY= 8.6857 XXY= -107.6236 XXZ= 207.0613 XZZ= -26.9856 YZZ= 15.4285 YYZ= -38.6308 XYZ= 28.3185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25986.7920 YYYY= -2584.5745 ZZZZ= -2009.2873 XXXY= -163.5321 XXXZ= 1743.8293 YYYX= 487.4993 YYYZ= -9.8199 ZZZX= 89.0790 ZZZY= 79.9436 XXYY= -3806.5101 XXZZ= -3482.8385 YYZZ= -788.8522 XXYZ= 33.1876 YYXZ= 67.1061 ZZXY= 44.4531 N-N= 3.104925864908D+03 E-N=-1.041222074303D+04 KE= 1.783702403025D+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 0.000623643 0.000208978 -0.000707194 2 9 -0.000134978 0.000018752 -0.000708805 3 9 -0.001299601 -0.000152564 -0.000355494 4 8 0.000667217 0.000743837 -0.000796760 5 7 -0.001078749 0.000335808 0.000445776 6 7 0.000345632 0.000212462 -0.001017526 7 7 -0.000623961 0.000693548 0.000290617 8 7 -0.000230469 0.000558854 -0.000496144 9 7 0.000534600 0.000138634 -0.000242431 10 6 -0.000701091 -0.000499780 0.001032923 11 6 -0.000283954 -0.000065141 0.000338441 12 6 0.000194134 -0.000647053 0.000501523 13 6 0.000138234 0.000077629 -0.000235250 14 6 -0.000115627 -0.000043494 0.000215360 15 6 -0.000943436 -0.000288771 0.001145761 16 6 0.000152151 -0.000174360 0.000829226 17 6 0.000317129 0.000001352 0.000102290 18 6 0.000149175 -0.000003323 0.000479079 19 6 -0.000446213 -0.000033461 0.000017892 20 6 -0.000544051 0.000057642 -0.000478279 21 6 0.001106259 -0.002288983 0.001414350 22 6 0.000071562 -0.000122331 0.000109051 23 6 0.001968574 0.000184215 0.000605073 24 6 -0.000278105 -0.000034067 0.000073953 25 6 0.000654768 0.000949070 -0.001662362 26 6 0.000226711 -0.000114833 0.000747864 27 6 0.000199036 0.000063290 -0.000056072 28 6 0.000701798 0.000041924 0.000503549 29 6 -0.000039449 0.000204418 -0.001248802 30 6 -0.000141889 -0.000040638 0.000097888 31 6 -0.001157009 -0.000284722 0.000453576 32 1 0.000226132 0.000007722 -0.000297583 33 1 -0.000212827 0.000179481 0.000192219 34 1 0.000129931 0.000181373 -0.000213282 35 1 -0.000031602 -0.000211576 -0.000211240 36 1 0.000075740 -0.000017734 -0.000017315 37 1 -0.000076271 0.000052997 0.000005108 38 1 -0.000302023 -0.000120555 -0.000307772 39 1 -0.000331720 0.000090063 -0.000182761 40 1 0.000067926 -0.000017784 0.000089879 41 1 0.000174334 0.000034987 -0.000088127 42 1 0.000175500 0.000066729 -0.000058165 43 1 -0.000070622 -0.000020829 0.000091090 44 1 0.000043532 0.000021118 -0.000106345 45 1 0.000160561 0.000094817 -0.000253666 46 1 0.000436174 0.000092900 -0.000282073 47 1 -0.000253569 -0.000080937 0.000195077 48 1 -0.000243236 -0.000049664 0.000045880 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288983 RMS 0.000524463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001887396 RMS 0.000328936 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=-1.62781450D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04145458 RMS(Int)= 0.00038015 Iteration 2 RMS(Cart)= 0.00072581 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32492 -0.00046 0.00000 -0.00154 -0.00154 3.32338 R2 3.23696 -0.00049 0.00000 -0.00164 -0.00164 3.23532 R3 2.56933 -0.00071 0.00000 -0.00134 -0.00134 2.56799 R4 2.53326 0.00135 0.00000 0.00237 0.00237 2.53564 R5 2.66157 0.00128 0.00000 0.00289 0.00289 2.66446 R6 1.84062 -0.00003 0.00000 -0.00006 -0.00006 1.84056 R7 2.57044 0.00092 0.00000 0.00154 0.00154 2.57198 R8 2.73482 0.00028 0.00000 0.00073 0.00073 2.73555 R9 2.54752 -0.00115 0.00000 -0.00216 -0.00216 2.54535 R10 2.45366 0.00123 0.00000 0.00193 0.00193 2.45559 R11 2.60112 0.00087 0.00000 0.00186 0.00186 2.60297 R12 2.51063 -0.00051 0.00000 -0.00087 -0.00087 2.50976 R13 2.49812 0.00189 0.00000 0.00319 0.00319 2.50131 R14 2.55908 0.00083 0.00000 0.00169 0.00169 2.56077 R15 2.20861 0.00060 0.00000 0.00049 0.00049 2.20910 R16 2.94636 0.00032 0.00000 0.00118 0.00118 2.94754 R17 2.92101 0.00027 0.00000 0.00095 0.00095 2.92197 R18 2.89062 0.00002 0.00000 0.00007 0.00007 2.89069 R19 2.88133 0.00012 0.00000 0.00039 0.00039 2.88172 R20 2.83537 0.00034 0.00000 0.00106 0.00106 2.83643 R21 2.07301 -0.00034 0.00000 -0.00100 -0.00100 2.07201 R22 2.06789 -0.00014 0.00000 -0.00040 -0.00040 2.06748 R23 2.06222 -0.00030 0.00000 -0.00086 -0.00086 2.06136 R24 2.63472 0.00016 0.00000 0.00034 0.00034 2.63505 R25 2.63883 0.00032 0.00000 0.00070 0.00070 2.63953 R26 2.06107 0.00003 0.00000 0.00010 0.00010 2.06117 R27 2.06581 -0.00006 0.00000 -0.00017 -0.00017 2.06564 R28 2.06417 -0.00007 0.00000 -0.00021 -0.00021 2.06396 R29 2.61679 0.00003 0.00000 0.00004 0.00004 2.61684 R30 2.62763 0.00009 0.00000 0.00021 0.00021 2.62784 R31 2.05035 -0.00007 0.00000 -0.00021 -0.00021 2.05014 R32 2.60143 -0.00011 0.00000 -0.00028 -0.00028 2.60114 R33 2.76647 0.00013 0.00000 0.00035 0.00035 2.76682 R34 2.62262 -0.00001 0.00000 -0.00003 -0.00003 2.62258 R35 2.04614 0.00003 0.00000 0.00007 0.00007 2.04622 R36 2.62102 0.00004 0.00000 0.00008 0.00008 2.62110 R37 2.04798 0.00003 0.00000 0.00008 0.00008 2.04807 R38 2.04432 -0.00014 0.00000 -0.00040 -0.00040 2.04392 R39 2.04242 0.00003 0.00000 0.00008 0.00008 2.04250 R40 2.65166 0.00055 0.00000 0.00123 0.00123 2.65289 R41 2.65154 0.00071 0.00000 0.00158 0.00158 2.65311 R42 2.04258 0.00009 0.00000 0.00024 0.00024 2.04282 R43 2.61468 -0.00019 0.00000 -0.00039 -0.00039 2.61428 R44 2.05293 -0.00028 0.00000 -0.00078 -0.00078 2.05214 R45 2.61685 -0.00027 0.00000 -0.00056 -0.00056 2.61629 R46 2.05003 -0.00021 0.00000 -0.00058 -0.00058 2.04945 R47 2.65306 0.00050 0.00000 0.00112 0.00112 2.65418 R48 2.05059 -0.00010 0.00000 -0.00029 -0.00029 2.05031 R49 2.65105 0.00034 0.00000 0.00074 0.00074 2.65179 R50 2.05085 -0.00007 0.00000 -0.00020 -0.00020 2.05065 R51 2.69286 -0.00067 0.00000 -0.00160 -0.00160 2.69126 A1 1.55446 0.00058 0.00000 0.00175 0.00175 1.55621 A2 1.86644 0.00011 0.00000 0.00067 0.00067 1.86711 A3 2.08936 0.00007 0.00000 0.00065 0.00064 2.09001 A4 1.91009 0.00028 0.00000 0.00093 0.00092 1.91101 A5 2.27120 -0.00034 0.00000 -0.00099 -0.00099 2.27021 A6 1.95438 -0.00038 0.00000 -0.00082 -0.00082 1.95356 A7 1.77775 0.00086 0.00000 0.00295 0.00295 1.78071 A8 1.78303 0.00071 0.00000 0.00394 0.00393 1.78697 A9 1.86407 0.00028 0.00000 0.00284 0.00284 1.86691 A10 1.89874 0.00008 0.00000 0.00115 0.00115 1.89989 A11 1.93457 -0.00026 0.00000 -0.00226 -0.00225 1.93232 A12 1.92265 -0.00022 0.00000 -0.00088 -0.00088 1.92176 A13 1.91144 -0.00002 0.00000 -0.00072 -0.00072 1.91071 A14 1.93125 0.00015 0.00000 -0.00004 -0.00004 1.93121 A15 1.93435 0.00016 0.00000 0.00205 0.00205 1.93640 A16 1.95511 0.00008 0.00000 0.00236 0.00236 1.95747 A17 1.85004 -0.00006 0.00000 -0.00127 -0.00127 1.84877 A18 1.92763 -0.00001 0.00000 0.00134 0.00133 1.92895 A19 1.91384 -0.00020 0.00000 -0.00394 -0.00394 1.90990 A20 1.88025 0.00001 0.00000 -0.00092 -0.00092 1.87933 A21 1.93493 -0.00004 0.00000 -0.00010 -0.00010 1.93483 A22 1.90249 -0.00023 0.00000 -0.00227 -0.00227 1.90022 A23 1.87705 0.00006 0.00000 0.00016 0.00016 1.87721 A24 1.89147 0.00029 0.00000 0.00258 0.00258 1.89404 A25 1.95675 -0.00001 0.00000 0.00028 0.00028 1.95704 A26 1.90036 -0.00008 0.00000 -0.00079 -0.00080 1.89956 A27 2.14449 -0.00028 0.00000 -0.00117 -0.00117 2.14332 A28 2.10963 0.00025 0.00000 0.00094 0.00094 2.11057 A29 2.02905 0.00004 0.00000 0.00023 0.00023 2.02928 A30 1.91858 0.00045 0.00000 0.00322 0.00322 1.92180 A31 1.93313 -0.00000 0.00000 -0.00022 -0.00022 1.93291 A32 1.92900 -0.00012 0.00000 -0.00094 -0.00094 1.92806 A33 1.89695 -0.00019 0.00000 -0.00079 -0.00080 1.89615 A34 1.89319 -0.00013 0.00000 -0.00041 -0.00041 1.89279 A35 1.89210 -0.00002 0.00000 -0.00091 -0.00091 1.89118 A36 1.98677 -0.00028 0.00000 -0.00080 -0.00080 1.98597 A37 2.11238 -0.00004 0.00000 -0.00031 -0.00032 2.11207 A38 2.18395 0.00033 0.00000 0.00117 0.00117 2.18512 A39 2.07782 -0.00007 0.00000 -0.00027 -0.00027 2.07755 A40 2.04442 0.00007 0.00000 0.00027 0.00027 2.04469 A41 2.16089 -0.00000 0.00000 0.00002 0.00002 2.16090 A42 2.13331 -0.00000 0.00000 0.00009 0.00009 2.13340 A43 2.05037 0.00038 0.00000 0.00230 0.00230 2.05267 A44 2.09949 -0.00037 0.00000 -0.00238 -0.00238 2.09711 A45 1.99978 0.00013 0.00000 0.00056 0.00056 2.00034 A46 2.07754 0.00067 0.00000 0.00266 0.00266 2.08021 A47 2.20586 -0.00080 0.00000 -0.00322 -0.00322 2.20264 A48 2.04720 -0.00018 0.00000 -0.00084 -0.00084 2.04636 A49 2.11374 -0.00003 0.00000 -0.00031 -0.00031 2.11343 A50 2.12225 0.00021 0.00000 0.00115 0.00115 2.12339 A51 2.06881 -0.00025 0.00000 -0.00110 -0.00110 2.06771 A52 2.12407 -0.00007 0.00000 -0.00068 -0.00068 2.12339 A53 2.09030 0.00032 0.00000 0.00178 0.00178 2.09208 A54 1.93424 -0.00073 0.00000 -0.00305 -0.00305 1.93119 A55 2.13482 0.00027 0.00000 0.00094 0.00094 2.13576 A56 2.21410 0.00046 0.00000 0.00211 0.00211 2.21621 A57 1.92935 -0.00004 0.00000 -0.00068 -0.00068 1.92866 A58 2.10619 -0.00009 0.00000 -0.00038 -0.00037 2.10582 A59 2.24762 0.00014 0.00000 0.00106 0.00106 2.24868 A60 2.06979 -0.00015 0.00000 -0.00059 -0.00059 2.06919 A61 2.08630 -0.00025 0.00000 -0.00101 -0.00101 2.08529 A62 2.12710 0.00040 0.00000 0.00160 0.00160 2.12871 A63 2.12517 -0.00068 0.00000 -0.00275 -0.00275 2.12242 A64 2.08778 0.00061 0.00000 0.00240 0.00240 2.09018 A65 2.07024 0.00007 0.00000 0.00035 0.00035 2.07059 A66 2.01936 -0.00112 0.00000 -0.00468 -0.00468 2.01468 A67 2.11424 0.00048 0.00000 0.00181 0.00181 2.11606 A68 2.14954 0.00064 0.00000 0.00286 0.00286 2.15241 A69 2.11170 -0.00009 0.00000 -0.00030 -0.00030 2.11139 A70 2.09509 0.00020 0.00000 0.00114 0.00114 2.09623 A71 2.07639 -0.00011 0.00000 -0.00083 -0.00083 2.07556 A72 2.10872 0.00018 0.00000 0.00089 0.00089 2.10961 A73 2.06811 0.00040 0.00000 0.00266 0.00266 2.07077 A74 2.10635 -0.00059 0.00000 -0.00354 -0.00354 2.10281 A75 2.09453 -0.00031 0.00000 -0.00131 -0.00131 2.09322 A76 2.10318 -0.00017 0.00000 -0.00134 -0.00134 2.10183 A77 2.08548 0.00047 0.00000 0.00265 0.00265 2.08813 A78 2.09701 -0.00054 0.00000 -0.00242 -0.00242 2.09459 A79 2.10167 0.00002 0.00000 -0.00035 -0.00035 2.10131 A80 2.08451 0.00052 0.00000 0.00277 0.00277 2.08728 A81 2.08418 0.00068 0.00000 0.00279 0.00279 2.08696 A82 2.09782 -0.00024 0.00000 -0.00098 -0.00098 2.09684 A83 2.10118 -0.00044 0.00000 -0.00180 -0.00180 2.09938 A84 3.14085 0.00000 0.00000 0.00021 0.00021 3.14106 A85 3.14167 0.00001 0.00000 0.00055 0.00055 3.14222 D1 0.00732 -0.00002 0.00000 -0.00052 -0.00052 0.00680 D2 -3.12159 -0.00009 0.00000 -0.00577 -0.00576 -3.12735 D3 -0.00706 0.00001 0.00000 0.00072 0.00072 -0.00634 D4 -3.14120 0.00001 0.00000 0.00053 0.00053 -3.14067 D5 -2.84751 -0.00024 0.00000 -0.01689 -0.01689 -2.86440 D6 -0.77262 -0.00030 0.00000 -0.01574 -0.01574 -0.78835 D7 1.35462 -0.00024 0.00000 -0.01647 -0.01647 1.33816 D8 3.00670 -0.00003 0.00000 0.00006 0.00006 3.00675 D9 0.01779 -0.00005 0.00000 -0.00334 -0.00335 0.01444 D10 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0.00007 0.00000 -0.01399 -0.01399 -2.94476 D47 1.25449 -0.00002 0.00000 -0.01489 -0.01489 1.23960 D48 -3.03950 -0.00007 0.00000 -0.03282 -0.03282 -3.07232 D49 0.09834 -0.00008 0.00000 -0.03332 -0.03332 0.06501 D50 1.19135 -0.00025 0.00000 -0.03450 -0.03451 1.15685 D51 -1.95399 -0.00026 0.00000 -0.03501 -0.03501 -1.98900 D52 -0.93140 -0.00006 0.00000 -0.03290 -0.03290 -0.96430 D53 2.20643 -0.00006 0.00000 -0.03340 -0.03340 2.17303 D54 1.11959 0.00011 0.00000 0.00502 0.00503 1.12462 D55 -0.97699 0.00006 0.00000 0.00407 0.00407 -0.97292 D56 -3.07430 0.00016 0.00000 0.00597 0.00597 -3.06833 D57 -1.05764 -0.00010 0.00000 -0.00046 -0.00046 -1.05810 D58 3.12897 -0.00015 0.00000 -0.00141 -0.00141 3.12755 D59 1.03165 -0.00005 0.00000 0.00049 0.00049 1.03214 D60 -3.12712 0.00002 0.00000 0.00230 0.00230 -3.12482 D61 1.05949 -0.00003 0.00000 0.00134 0.00134 1.06083 D62 -1.03782 0.00007 0.00000 0.00325 0.00325 -1.03458 D63 1.79260 -0.00006 0.00000 -0.00012 -0.00012 1.79248 D64 -1.33480 -0.00014 0.00000 -0.00597 -0.00597 -1.34077 D65 -2.32525 0.00020 0.00000 0.00525 0.00525 -2.32000 D66 0.83053 0.00012 0.00000 -0.00060 -0.00060 0.82993 D67 -0.23540 -0.00005 0.00000 0.00067 0.00067 -0.23473 D68 2.92038 -0.00012 0.00000 -0.00518 -0.00518 2.91520 D69 0.00340 -0.00006 0.00000 -0.00290 -0.00290 0.00051 D70 3.13311 -0.00001 0.00000 -0.00076 -0.00076 3.13234 D71 -3.13460 -0.00006 0.00000 -0.00242 -0.00242 -3.13701 D72 -0.00489 -0.00001 0.00000 -0.00028 -0.00028 -0.00518 D73 -3.13650 0.00002 0.00000 0.00096 0.00096 -3.13554 D74 0.01285 -0.00004 0.00000 -0.00191 -0.00192 0.01094 D75 0.00158 0.00001 0.00000 0.00048 0.00048 0.00206 D76 -3.13226 -0.00005 0.00000 -0.00239 -0.00239 -3.13464 D77 3.13445 0.00005 0.00000 0.00233 0.00233 3.13677 D78 -0.00463 0.00004 0.00000 0.00158 0.00158 -0.00305 D79 0.00453 0.00001 0.00000 0.00023 0.00023 0.00477 D80 -3.13454 -0.00001 0.00000 -0.00052 -0.00052 -3.13506 D81 0.00182 -0.00001 0.00000 -0.00064 -0.00064 0.00118 D82 -3.14084 -0.00001 0.00000 -0.00061 -0.00060 -3.14145 D83 3.13544 0.00005 0.00000 0.00233 0.00233 3.13777 D84 -0.00722 0.00005 0.00000 0.00236 0.00236 -0.00486 D85 0.00583 -0.00001 0.00000 -0.00081 -0.00081 0.00501 D86 3.13919 -0.00000 0.00000 -0.00061 -0.00061 3.13858 D87 -3.13707 0.00003 0.00000 0.00132 0.00132 -3.13574 D88 -0.00370 0.00003 0.00000 0.00152 0.00152 -0.00218 D89 -3.08497 -0.00002 0.00000 -0.00171 -0.00171 -3.08668 D90 0.05736 -0.00003 0.00000 -0.00272 -0.00272 0.05465 D91 0.05798 -0.00005 0.00000 -0.00393 -0.00393 0.05404 D92 -3.08288 -0.00007 0.00000 -0.00494 -0.00494 -3.08781 D93 3.14042 0.00001 0.00000 0.00066 0.00066 3.14108 D94 -0.00078 -0.00001 0.00000 -0.00038 -0.00038 -0.00116 D95 -0.00370 0.00003 0.00000 0.00141 0.00141 -0.00229 D96 3.13828 0.00001 0.00000 0.00037 0.00037 3.13865 D97 3.13974 -0.00001 0.00000 -0.00047 -0.00047 3.13927 D98 -0.00224 0.00001 0.00000 0.00058 0.00058 -0.00167 D99 -0.00081 -0.00001 0.00000 -0.00049 -0.00050 -0.00130 D100 3.14039 0.00001 0.00000 0.00055 0.00055 3.14094 D101 -3.13976 -0.00001 0.00000 -0.00072 -0.00072 -3.14048 D102 0.00718 -0.00002 0.00000 -0.00118 -0.00118 0.00600 D103 0.00110 0.00000 0.00000 0.00028 0.00028 0.00138 D104 -3.13514 -0.00000 0.00000 -0.00018 -0.00019 -3.13533 D105 3.14024 0.00002 0.00000 0.00086 0.00086 3.14110 D106 0.00098 -0.00001 0.00000 -0.00018 -0.00018 0.00080 D107 -0.00064 -0.00000 0.00000 -0.00011 -0.00011 -0.00075 D108 -3.13990 -0.00002 0.00000 -0.00115 -0.00115 -3.14105 D109 -0.00087 -0.00000 0.00000 -0.00024 -0.00024 -0.00111 D110 -3.14016 -0.00000 0.00000 -0.00015 -0.00015 -3.14031 D111 3.13543 0.00001 0.00000 0.00022 0.00022 3.13565 D112 -0.00386 0.00001 0.00000 0.00031 0.00031 -0.00354 D113 -0.00005 -0.00000 0.00000 -0.00009 -0.00009 -0.00014 D114 -3.14095 -0.00001 0.00000 -0.00038 -0.00037 -3.14133 D115 3.13916 0.00002 0.00000 0.00099 0.00098 3.14014 D116 -0.00174 0.00002 0.00000 0.00070 0.00070 -0.00105 D117 0.00016 0.00000 0.00000 0.00004 0.00004 0.00020 D118 -3.14064 0.00001 0.00000 0.00037 0.00037 -3.14027 D119 3.13947 -0.00000 0.00000 -0.00006 -0.00006 3.13941 D120 -0.00133 0.00001 0.00000 0.00027 0.00027 -0.00106 D121 0.00030 0.00000 0.00000 0.00012 0.00012 0.00042 D122 3.14110 -0.00000 0.00000 -0.00020 -0.00020 3.14089 D123 3.14121 0.00001 0.00000 0.00041 0.00041 -3.14157 D124 -0.00118 0.00000 0.00000 0.00008 0.00008 -0.00110 Item Value Threshold Converged? Maximum Force 0.001887 0.000002 NO RMS Force 0.000329 0.000001 NO Maximum Displacement 0.204587 0.000006 NO RMS Displacement 0.041435 0.000004 NO Predicted change in Energy=-8.298596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758042 -1.466454 2.609807 2 9 0 -3.562303 -1.070295 1.720606 3 9 0 -6.940464 -1.022634 -1.528852 4 8 0 -0.807874 0.378016 -1.194659 5 7 0 -2.235149 2.008730 0.848860 6 7 0 1.591036 -1.028297 0.214165 7 7 0 -1.988683 2.790934 -0.237335 8 7 0 -3.891822 3.450025 0.806507 9 7 0 8.761674 0.630422 -1.752012 10 6 0 -1.523934 -0.152372 -0.101974 11 6 0 -0.849433 -1.508997 0.268846 12 6 0 -1.425053 0.832666 1.085786 13 6 0 -2.985903 -0.396268 -0.480268 14 6 0 -0.769100 -2.427819 -0.945550 15 6 0 0.510349 -1.318021 0.875017 16 6 0 -3.938953 -0.841319 0.435158 17 6 0 -3.436895 -0.174053 -1.783427 18 6 0 2.682675 -0.899423 1.044247 19 6 0 -5.269304 -1.058735 0.118165 20 6 0 -4.760896 -0.380052 -2.155366 21 6 0 -3.376382 2.409358 1.441600 22 6 0 2.414379 -1.099579 2.379392 23 6 0 -5.657378 -0.819855 -1.192695 24 6 0 3.986819 -0.574353 0.463518 25 6 0 -3.012923 3.635882 -0.208035 26 6 0 5.144726 -0.495101 1.253304 27 6 0 4.095234 -0.334231 -0.915508 28 6 0 6.370254 -0.185611 0.691036 29 6 0 5.316782 -0.024454 -1.488783 30 6 0 6.467642 0.053163 -0.689621 31 6 0 7.727311 0.370532 -1.273337 32 1 0 -1.492199 -1.966351 1.030358 33 1 0 -0.380653 1.138887 1.197296 34 1 0 -1.762255 0.383810 2.021052 35 1 0 -0.118112 -1.991024 -1.703905 36 1 0 -1.759724 -2.580863 -1.381538 37 1 0 -0.364069 -3.401593 -0.661621 38 1 0 -1.051533 1.318412 -1.264841 39 1 0 -2.711875 0.166283 -2.515205 40 1 0 -5.973939 -1.399471 0.866409 41 1 0 -5.100782 -0.204778 -3.169445 42 1 0 -3.775078 1.920569 2.320224 43 1 0 3.091785 -1.057904 3.220585 44 1 0 -3.115854 4.417992 -0.947153 45 1 0 5.089257 -0.682101 2.321590 46 1 0 3.200726 -0.394915 -1.525723 47 1 0 7.259736 -0.127887 1.309631 48 1 0 5.391693 0.159949 -2.555530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428657 0.000000 3 F 8.751713 4.687560 0.000000 4 O 4.508672 4.264182 6.299378 0.000000 5 N 4.912946 3.464343 6.081338 2.978642 0.000000 6 N 2.573900 5.369174 8.707735 3.117254 4.926060 7 N 5.811719 4.606398 6.382120 2.851833 1.361032 8 N 7.003206 4.623576 5.895151 4.790891 2.196290 9 N 9.353100 12.916343 15.790489 9.589088 11.383953 10 C 3.779945 2.884324 5.668521 1.409969 2.465821 11 C 2.840051 3.108011 6.369374 2.388387 3.825053 12 C 3.517741 2.931227 6.379516 2.405835 1.447589 13 C 4.971015 2.372846 4.138890 2.419438 2.848548 14 C 3.987098 4.093072 6.356140 2.817139 5.005214 15 C 1.758659 4.166879 7.834568 2.982920 4.313434 16 C 5.213603 1.358923 3.591557 3.734533 3.346173 17 C 6.210339 3.619008 3.613848 2.750124 3.624592 18 C 2.544939 6.283821 9.961969 4.339180 5.716689 19 C 6.534785 2.341325 2.346645 4.867454 4.375997 20 C 7.371962 4.115363 2.357107 4.138116 4.594675 21 C 5.786199 3.495768 5.771034 4.203979 1.346944 22 C 1.712057 6.012951 10.138707 5.033889 5.798467 23 C 7.485635 3.597135 1.341802 4.995256 4.886766 24 C 3.978366 7.669124 11.116475 5.161941 6.747866 25 C 6.942208 5.115620 6.234734 4.055781 2.090354 26 C 4.693253 8.738511 12.412514 6.495252 7.803544 27 C 4.984639 8.131959 11.074147 4.962428 6.976834 28 C 6.067879 10.024887 13.520493 7.443053 8.882173 29 C 6.297612 9.499058 12.297888 6.144909 8.162725 30 C 6.767200 10.376471 13.477350 7.300256 9.051505 31 C 8.186820 11.768392 14.736004 8.535551 10.316880 32 H 2.794305 2.358960 6.092927 3.303795 4.047986 33 H 3.174842 3.908610 7.425307 2.546152 2.077785 34 H 3.181510 2.333423 6.433798 3.354351 2.058647 35 H 4.432937 4.943427 6.892961 2.519416 5.195814 36 H 4.848906 3.892865 5.412009 3.113825 5.124945 37 H 3.963097 4.619378 7.047021 3.842725 5.920649 38 H 5.103229 4.574142 6.342689 0.973982 2.518971 39 H 6.400930 4.493823 4.501931 2.326777 3.865075 40 H 6.954387 2.579534 2.610259 5.839151 5.059119 41 H 8.325707 5.198907 2.597089 4.761143 5.409088 42 H 5.666124 3.057790 5.787702 4.851615 2.131681 43 H 2.446695 6.821068 11.099748 6.063298 6.588289 44 H 7.892132 6.118622 6.675809 4.659338 3.131429 45 H 4.411088 8.681093 12.635508 6.947231 7.940808 46 H 4.921128 7.532154 10.160599 4.095839 6.400382 47 H 6.764188 10.870767 14.508730 8.462491 9.743218 48 H 7.127174 9.998644 12.431198 6.350918 8.554332 6 7 8 9 10 6 N 0.000000 7 N 5.254024 0.000000 8 N 7.104082 2.268468 0.000000 9 N 7.618087 11.069428 13.213900 0.000000 10 C 3.251189 2.982845 4.405621 10.446489 0.000000 11 C 2.487962 4.476999 5.842698 10.051585 1.559773 12 C 3.649617 2.429638 3.607425 10.576550 1.546237 13 C 4.672267 3.348391 4.155773 11.860733 1.529688 14 C 2.978900 5.405953 6.882598 10.041856 2.541467 15 C 1.299443 4.936193 6.489844 8.875927 2.539992 16 C 5.537561 4.177207 4.307639 12.971340 2.568165 17 C 5.477244 3.644018 4.477573 12.225108 2.546993 18 C 1.377433 6.089563 7.886586 6.863943 4.423514 19 C 6.861079 5.070385 4.764471 14.255495 3.859760 20 C 6.810428 4.628083 4.919093 13.566268 3.840075 21 C 6.164359 2.211365 1.323635 12.676600 3.518045 22 C 2.317581 6.431975 7.933538 7.768498 4.750230 23 C 7.386624 5.235440 5.034469 14.502593 4.326726 24 C 2.451125 6.893691 8.853601 5.399935 5.555740 25 C 6.567287 1.328105 1.355101 12.249808 4.071757 26 C 3.740697 7.994095 9.870301 4.835394 6.813609 27 C 2.833531 6.873181 9.004387 4.837970 5.680666 28 C 4.876315 8.921520 10.887671 3.514724 7.933988 29 C 4.217691 7.928578 10.106372 3.516452 6.981046 30 C 5.076186 8.899966 11.004343 2.593161 8.015789 31 C 6.467090 10.066389 12.198905 1.169008 9.339757 32 H 3.324523 4.948263 5.928359 10.937400 2.138622 33 H 3.090436 2.715361 4.221656 9.619724 2.159293 34 H 4.062444 3.308448 3.925793 11.182571 2.202618 35 H 2.743542 5.340130 7.081531 9.258774 2.814812 36 H 4.022975 5.497074 6.760547 11.006790 2.755077 37 H 3.197182 6.416134 7.845069 10.036199 3.495129 38 H 3.831146 2.025423 4.111143 9.849351 1.933553 39 H 5.233692 3.549717 4.817573 11.508268 2.708584 40 H 7.602108 5.887275 5.277917 15.103472 4.721817 41 H 7.543701 5.220796 5.534200 13.959740 4.712320 42 H 6.475066 3.238804 2.155042 13.244536 3.902790 43 H 3.360310 7.251339 8.655632 7.728183 5.758841 44 H 7.291470 2.102777 2.148117 12.492764 4.912918 45 H 4.098614 8.288987 10.001486 5.639468 7.063185 46 H 2.453463 6.224110 8.398041 5.659211 4.940476 47 H 5.843368 9.820687 11.722280 3.493495 8.896409 48 H 4.850580 8.171051 10.407284 3.496249 7.344616 11 12 13 14 15 11 C 0.000000 12 C 2.546000 0.000000 13 C 2.522666 2.529636 0.000000 14 C 1.524940 3.897097 3.042680 0.000000 15 C 1.500974 2.900976 3.861374 2.486585 0.000000 16 C 3.165215 3.089536 1.394410 3.804117 4.496333 17 C 3.562142 3.646008 1.396780 3.591466 4.894561 18 C 3.667236 4.458171 5.891527 4.267322 2.218753 19 C 4.445301 4.392260 2.451714 4.822625 5.834761 20 C 4.738233 4.806620 2.440658 4.646658 6.152156 21 C 4.807737 2.533820 3.423096 5.991217 5.414892 22 C 3.908260 4.488678 6.151045 4.791033 2.436430 23 C 5.072214 5.082802 2.797097 5.151882 6.524144 24 C 4.929583 5.626302 7.038558 5.295240 3.578857 25 C 5.601597 3.471789 4.041420 6.507468 6.174755 26 C 6.158497 6.704702 8.313974 6.598765 4.722049 27 C 5.218477 5.986685 7.094772 5.295825 4.126164 28 C 7.352106 7.871437 9.431543 7.660044 5.971155 29 C 6.581439 7.267421 8.371973 6.565762 5.510233 30 C 7.543115 8.127382 9.466538 7.654490 6.310117 31 C 8.914678 9.462811 10.769861 8.951380 7.716941 32 H 1.096459 2.800371 2.641649 2.154074 2.110606 33 H 2.844832 1.094065 3.458071 4.179004 2.633277 34 H 2.736090 1.090825 2.891789 4.206226 3.061756 35 H 2.158454 4.178959 3.502108 1.090724 2.738382 36 H 2.168246 4.225147 2.662378 1.093089 3.440936 37 H 2.164085 4.701922 3.992353 1.092200 2.732606 38 H 3.222931 2.429179 2.701383 3.770406 3.737546 39 H 3.745155 3.881638 2.128972 3.601049 4.907086 40 H 5.160391 5.071777 3.427581 5.606339 6.484805 41 H 5.621103 5.717889 3.426522 5.352671 7.005838 42 H 4.952724 2.868795 3.719312 6.213667 5.562551 43 H 4.944638 5.341671 7.146493 5.842925 3.497594 44 H 6.461000 4.454908 4.838591 7.236877 7.026485 45 H 6.337630 6.801321 8.552212 6.931240 4.843900 46 H 4.567870 5.452042 6.274341 4.497646 3.722070 47 H 8.291522 8.740614 10.404273 8.650881 6.867281 48 H 7.050825 7.757562 8.648712 6.873424 6.146590 16 17 18 19 20 16 C 0.000000 17 C 2.370533 0.000000 18 C 6.649837 6.780195 0.000000 19 C 1.384770 2.785037 8.007308 0.000000 20 C 2.756659 1.390594 8.118745 2.426526 0.000000 21 C 3.449103 4.132611 6.915063 4.166809 4.757714 22 C 6.649178 7.240378 1.376466 8.009607 8.518586 23 C 2.367139 2.386748 8.635203 1.387810 1.387026 24 C 7.930317 7.766629 1.464140 9.275220 9.133390 25 C 4.616985 4.144541 7.387628 5.218916 4.793248 26 C 9.127018 9.108733 2.503772 10.490865 10.476335 27 C 8.162696 7.583661 2.481009 9.449230 8.942616 28 C 10.333207 10.114508 3.772601 11.686309 11.490966 29 C 9.488807 8.759912 3.757703 10.757194 10.105957 30 C 10.505353 9.967342 4.270795 11.817137 11.332085 31 C 11.852816 11.189114 5.694939 13.148805 12.541796 32 H 2.758001 3.861549 4.309072 3.990287 4.832138 33 H 4.142894 4.466446 3.682678 5.467447 5.721367 34 H 2.958719 4.194007 4.728450 4.242795 5.197865 35 H 4.527278 3.784446 4.072879 5.542913 4.935027 36 H 3.327977 2.960937 5.333534 4.108909 3.801237 37 H 4.531856 4.595402 4.295753 5.491664 5.540132 38 H 3.986431 2.861177 4.918841 5.035188 4.175785 39 H 3.350466 1.084888 6.550313 3.869851 2.150918 40 H 2.153759 3.867799 8.672868 1.082812 3.412010 41 H 3.840338 2.165758 8.878059 3.400885 1.083790 42 H 3.347887 4.619714 7.161219 3.994749 5.127923 43 H 7.565500 8.273149 2.220120 8.918117 9.540698 44 H 5.499875 4.678600 8.115634 5.980533 5.214131 45 H 9.224563 9.476526 2.733216 10.597015 10.824041 46 H 7.417503 6.646293 2.669765 8.653579 7.986494 47 H 11.255414 11.134948 4.649213 12.619941 12.512609 48 H 9.849249 8.868578 4.628114 11.058512 10.174812 21 22 23 24 25 21 C 0.000000 22 C 6.835569 0.000000 23 C 4.750817 8.831269 0.000000 24 C 8.004743 2.533575 9.788454 0.000000 25 C 2.087524 7.653429 5.274115 8.195941 0.000000 26 C 9.004478 3.014675 11.080335 1.403849 9.260009 27 C 8.301102 3.777221 9.768629 1.403968 8.172406 28 C 10.114056 4.397139 12.190760 2.425623 10.171339 29 C 9.491138 4.954051 11.006931 2.425422 9.188165 30 C 10.344012 5.213118 12.166814 2.806776 10.146375 31 C 11.611188 6.612934 13.437761 4.230928 11.276081 32 H 4.781851 4.222859 4.858512 5.681426 5.935591 33 H 3.263154 3.770979 6.114945 4.748519 3.890859 34 H 2.654057 4.446697 5.191239 6.032896 4.136299 35 H 6.314578 4.886870 5.684755 4.853363 6.502279 36 H 5.957012 5.810502 4.281181 6.360273 6.449460 37 H 6.874934 4.718772 5.913250 5.309374 7.533141 38 H 3.730939 5.580292 5.078503 5.652856 3.214740 39 H 4.596657 7.199859 3.376016 7.368435 4.177533 40 H 4.646000 8.528946 2.162423 10.002991 5.939429 41 H 5.573957 9.384450 2.143750 9.793849 5.280130 42 H 1.081597 6.887247 4.836690 8.361761 3.148852 43 H 7.551416 1.080843 9.802120 2.938763 8.429384 44 H 3.131872 8.490757 5.827064 8.795537 1.081012 45 H 9.055305 2.707878 11.307490 2.163195 9.523093 46 H 7.741273 4.045345 8.874541 2.146443 7.522836 47 H 10.935358 5.056290 13.175443 3.409873 11.045216 48 H 9.895253 5.899514 11.175836 3.409915 9.393105 26 27 28 29 30 26 C 0.000000 27 C 2.414758 0.000000 28 C 1.383419 2.789047 0.000000 29 C 2.787499 1.384480 2.426393 0.000000 30 C 2.413639 2.414419 1.404532 1.403269 0.000000 31 C 3.715236 3.717084 2.451461 2.452158 1.424153 32 H 6.801695 6.137558 8.068726 7.515268 8.390222 33 H 5.762193 5.164067 6.898212 6.405400 7.185986 34 H 7.004877 6.591596 8.260198 7.911914 8.671117 35 H 6.219351 4.595521 7.148017 5.783749 6.969909 36 H 7.678817 6.288488 8.725213 7.524870 8.666395 37 H 6.516246 5.418354 7.584413 6.660431 7.655613 38 H 6.929900 5.416870 7.821155 6.512210 7.646551 39 H 8.738722 7.010441 9.637887 8.096250 9.359973 40 H 11.162091 10.280963 12.404971 11.615420 12.622373 41 H 11.163128 9.469092 12.103236 10.553804 11.834039 42 H 9.302510 8.803176 10.488947 10.047565 10.837882 43 H 2.898536 4.317161 4.231769 5.310064 5.283994 44 H 9.859902 8.636227 10.670663 9.546625 10.533824 45 H 1.085948 3.404100 2.132173 3.873398 3.392337 46 H 3.392957 1.084523 3.873465 2.148558 3.401850 47 H 2.147391 3.874003 1.084976 3.408356 2.158055 48 H 3.872634 2.148183 3.408398 1.085156 2.156545 31 32 33 34 35 31 C 0.000000 32 H 9.786081 0.000000 33 H 8.510786 3.302410 0.000000 34 H 10.045149 2.564696 1.776947 0.000000 35 H 8.204449 3.060215 4.275774 4.713634 0.000000 36 H 9.936110 2.503285 4.731676 4.512971 1.773901 37 H 8.948383 2.489053 4.906303 4.845713 1.771032 38 H 8.829873 4.031352 2.558208 3.489370 3.466471 39 H 10.514778 4.313555 4.490347 4.639690 3.469840 40 H 13.979831 4.520423 6.151227 4.717157 6.422395 41 H 12.980222 5.810625 6.569130 6.199473 5.492311 42 H 12.149949 4.688650 3.659797 2.550018 6.698326 43 H 6.612402 5.160937 4.580111 5.203760 5.951869 44 H 11.578538 6.877983 4.778338 5.188169 7.115801 45 H 4.581579 6.828773 5.873666 6.940440 6.710781 46 H 4.597780 5.570144 4.753278 6.149569 3.687004 47 H 2.671848 8.947308 7.745508 9.064451 8.184456 48 H 2.672728 8.047839 6.954280 8.495539 5.975776 36 37 38 39 40 36 H 0.000000 37 H 1.771929 0.000000 38 H 3.964782 4.807799 0.000000 39 H 3.120673 4.655932 2.376457 0.000000 40 H 4.920219 6.149309 6.013251 4.952570 0.000000 41 H 4.472701 6.240613 4.726948 2.504514 4.298583 42 H 6.166650 6.989405 4.542354 5.252551 4.239248 43 H 6.858285 5.701520 6.552329 8.251084 9.372628 44 H 7.142251 8.294562 3.737611 4.549617 6.730566 45 H 8.014175 6.784832 7.387412 9.218026 11.181524 46 H 5.422659 4.742842 4.591869 6.021036 9.534458 47 H 9.726775 8.527919 8.820255 10.684051 13.302012 48 H 7.748102 7.028533 6.672562 8.103672 11.971593 41 42 43 44 45 41 H 0.000000 42 H 6.034157 0.000000 43 H 10.424896 7.538949 0.000000 44 H 5.499865 4.165027 9.267699 0.000000 45 H 11.585171 9.238524 2.222457 10.198994 0.000000 46 H 8.464810 8.295457 4.793627 7.962286 4.295444 47 H 13.147260 11.268745 4.678515 11.550366 2.458088 48 H 10.516746 10.531024 6.335317 9.648636 4.958509 46 47 48 46 H 0.000000 47 H 4.958437 0.000000 48 H 2.483690 4.302546 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901068 0.0609556 0.0595729 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6077463448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.005480 -0.004182 -0.006320 Rot= 1.000000 0.000467 0.000093 -0.000291 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3057 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2908 1150. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28186881 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 0.000033735 0.000028061 -0.000229080 2 9 -0.000123484 0.000430086 -0.000200932 3 9 -0.000467926 -0.000100353 -0.000116252 4 8 0.000397400 -0.000586726 0.000190403 5 7 -0.000188720 0.000422726 -0.000265311 6 7 0.000403078 0.000111820 -0.000294675 7 7 0.000186831 -0.000211468 -0.000332377 8 7 -0.000736694 0.000621176 0.000229905 9 7 0.000083503 0.000037827 -0.000038295 10 6 -0.000161660 -0.000465035 0.000054951 11 6 -0.000111476 0.000296637 0.000014460 12 6 0.000439418 -0.000302275 -0.000363736 13 6 -0.000032770 0.000214223 -0.000076728 14 6 0.000100517 0.000185278 0.000078244 15 6 -0.000217416 0.000122100 0.000408906 16 6 0.000154552 -0.000073373 0.000539540 17 6 0.000158172 0.000311505 0.000333595 18 6 -0.000124284 -0.000081316 -0.000183449 19 6 -0.000238521 -0.000046494 -0.000133555 20 6 -0.000320785 -0.000009135 -0.000073470 21 6 0.000334203 -0.000071319 -0.000812306 22 6 -0.000091227 -0.000066410 0.000114437 23 6 0.000739117 0.000175184 0.000213897 24 6 -0.000165232 -0.000011871 -0.000189493 25 6 -0.000017084 -0.000732933 0.000941640 26 6 -0.000084180 -0.000001104 0.000030843 27 6 -0.000132492 -0.000134462 0.000495476 28 6 0.000151221 0.000044781 -0.000139769 29 6 0.000174392 0.000058355 -0.000155092 30 6 -0.000031571 -0.000010158 0.000120814 31 6 -0.000032358 -0.000027316 0.000010331 32 1 0.000209771 0.000021803 -0.000248173 33 1 -0.000021825 0.000025582 0.000048179 34 1 -0.000301617 -0.000280619 0.000116730 35 1 0.000039333 -0.000017877 -0.000194838 36 1 0.000072812 -0.000024528 0.000015730 37 1 0.000066086 0.000000191 -0.000038827 38 1 0.000190527 0.000193411 0.000204681 39 1 -0.000220002 -0.000218947 -0.000172411 40 1 0.000030449 -0.000024534 -0.000022747 41 1 0.000065727 0.000008811 0.000032032 42 1 -0.000058755 0.000228102 0.000013027 43 1 -0.000084950 0.000014825 0.000010598 44 1 -0.000014070 -0.000081271 0.000112240 45 1 0.000024309 0.000023756 -0.000042003 46 1 -0.000023196 0.000015792 -0.000061523 47 1 -0.000035962 -0.000005283 -0.000020711 48 1 -0.000016895 -0.000007224 0.000075093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941640 RMS 0.000245905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001057969 RMS 0.000220618 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.23D-06 DEPred=-8.30D-05 R= 9.92D-02 Trust test= 9.92D-02 RLast= 1.39D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00227 0.00261 0.00437 0.00565 0.00760 Eigenvalues --- 0.01079 0.01229 0.01254 0.01396 0.01633 Eigenvalues --- 0.01674 0.01701 0.01758 0.01758 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02130 Eigenvalues --- 0.02148 0.02160 0.02171 0.02173 0.02187 Eigenvalues --- 0.02201 0.02209 0.02215 0.02230 0.02236 Eigenvalues --- 0.02254 0.02258 0.02270 0.02324 0.02342 Eigenvalues --- 0.02448 0.02495 0.02520 0.03838 0.04445 Eigenvalues --- 0.04863 0.04934 0.05396 0.05631 0.05702 Eigenvalues --- 0.05777 0.06405 0.07026 0.09277 0.12576 Eigenvalues --- 0.14691 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 0.16789 Eigenvalues --- 0.16861 0.17751 0.18263 0.21870 0.21990 Eigenvalues --- 0.22357 0.22492 0.23272 0.23622 0.23849 Eigenvalues --- 0.23862 0.24035 0.24572 0.24661 0.24723 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26301 0.27413 0.28759 0.29099 Eigenvalues --- 0.29461 0.29910 0.32376 0.33345 0.33982 Eigenvalues --- 0.34320 0.34446 0.34547 0.34716 0.34806 Eigenvalues --- 0.35209 0.35362 0.35377 0.35394 0.35428 Eigenvalues --- 0.35548 0.35662 0.35767 0.35896 0.35910 Eigenvalues --- 0.36491 0.38550 0.41392 0.41618 0.42235 Eigenvalues --- 0.42784 0.43046 0.44000 0.45002 0.45140 Eigenvalues --- 0.46654 0.46698 0.46832 0.47051 0.47181 Eigenvalues --- 0.47587 0.48003 0.48393 0.48581 0.50594 Eigenvalues --- 0.52569 0.52665 0.54337 0.55696 0.57583 Eigenvalues --- 0.60235 0.64337 1.22109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.11912207D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.39303 0.60697 Iteration 1 RMS(Cart)= 0.03042140 RMS(Int)= 0.00021853 Iteration 2 RMS(Cart)= 0.00039632 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32338 -0.00025 0.00093 -0.00190 -0.00097 3.32242 R2 3.23532 -0.00018 0.00100 -0.00185 -0.00085 3.23447 R3 2.56799 -0.00030 0.00081 -0.00157 -0.00075 2.56724 R4 2.53564 0.00049 -0.00144 0.00270 0.00126 2.53690 R5 2.66446 -0.00015 -0.00175 0.00252 0.00077 2.66522 R6 1.84056 0.00012 0.00003 0.00007 0.00011 1.84067 R7 2.57198 -0.00043 -0.00093 0.00101 0.00007 2.57205 R8 2.73555 0.00045 -0.00044 0.00132 0.00088 2.73643 R9 2.54535 0.00011 0.00131 -0.00191 -0.00060 2.54475 R10 2.45559 0.00030 -0.00117 0.00207 0.00089 2.45648 R11 2.60297 -0.00016 -0.00113 0.00157 0.00045 2.60342 R12 2.50976 0.00018 0.00053 -0.00065 -0.00013 2.50963 R13 2.50131 -0.00019 -0.00193 0.00282 0.00088 2.50219 R14 2.56077 -0.00023 -0.00103 0.00134 0.00031 2.56108 R15 2.20910 0.00010 -0.00030 0.00051 0.00021 2.20931 R16 2.94754 -0.00052 -0.00072 0.00005 -0.00067 2.94687 R17 2.92197 -0.00053 -0.00058 -0.00014 -0.00072 2.92125 R18 2.89069 0.00006 -0.00004 0.00017 0.00013 2.89082 R19 2.88172 0.00003 -0.00024 0.00043 0.00019 2.88191 R20 2.83643 -0.00017 -0.00064 0.00071 0.00006 2.83649 R21 2.07201 -0.00030 0.00061 -0.00143 -0.00082 2.07119 R22 2.06748 -0.00001 0.00025 -0.00039 -0.00015 2.06734 R23 2.06136 0.00031 0.00052 -0.00032 0.00020 2.06156 R24 2.63505 0.00014 -0.00021 0.00050 0.00030 2.63535 R25 2.63953 0.00000 -0.00043 0.00068 0.00025 2.63978 R26 2.06117 0.00015 -0.00006 0.00033 0.00027 2.06144 R27 2.06564 -0.00007 0.00011 -0.00027 -0.00017 2.06547 R28 2.06396 0.00002 0.00013 -0.00017 -0.00004 2.06392 R29 2.61684 0.00008 -0.00003 0.00013 0.00010 2.61694 R30 2.62784 0.00013 -0.00013 0.00035 0.00022 2.62806 R31 2.05014 -0.00010 0.00013 -0.00035 -0.00023 2.04992 R32 2.60114 0.00013 0.00017 -0.00013 0.00004 2.60118 R33 2.76682 -0.00011 -0.00021 0.00016 -0.00006 2.76677 R34 2.62258 -0.00017 0.00002 -0.00024 -0.00022 2.62236 R35 2.04622 -0.00003 -0.00005 0.00003 -0.00002 2.04620 R36 2.62110 -0.00013 -0.00005 -0.00008 -0.00013 2.62097 R37 2.04807 -0.00005 -0.00005 -0.00000 -0.00005 2.04802 R38 2.04392 -0.00008 0.00024 -0.00049 -0.00025 2.04367 R39 2.04250 -0.00004 -0.00005 0.00001 -0.00004 2.04246 R40 2.65289 0.00005 -0.00075 0.00121 0.00046 2.65335 R41 2.65311 -0.00032 -0.00096 0.00108 0.00013 2.65324 R42 2.04282 -0.00013 -0.00015 0.00003 -0.00012 2.04270 R43 2.61428 0.00015 0.00024 -0.00020 0.00004 2.61432 R44 2.05214 -0.00005 0.00048 -0.00081 -0.00033 2.05181 R45 2.61629 0.00019 0.00034 -0.00031 0.00003 2.61632 R46 2.04945 0.00005 0.00035 -0.00046 -0.00011 2.04934 R47 2.65418 -0.00012 -0.00068 0.00091 0.00023 2.65441 R48 2.05031 -0.00004 0.00017 -0.00033 -0.00016 2.05015 R49 2.65179 -0.00003 -0.00045 0.00067 0.00021 2.65201 R50 2.05065 -0.00008 0.00012 -0.00030 -0.00018 2.05046 R51 2.69126 0.00006 0.00097 -0.00143 -0.00046 2.69080 A1 1.55621 -0.00001 -0.00106 0.00158 0.00052 1.55673 A2 1.86711 -0.00005 -0.00040 0.00047 0.00006 1.86717 A3 2.09001 0.00031 -0.00039 0.00126 0.00087 2.09087 A4 1.91101 -0.00008 -0.00056 0.00061 0.00006 1.91107 A5 2.27021 -0.00023 0.00060 -0.00149 -0.00089 2.26933 A6 1.95356 -0.00023 0.00050 -0.00122 -0.00073 1.95283 A7 1.78071 -0.00047 -0.00179 0.00169 -0.00010 1.78060 A8 1.78697 -0.00086 -0.00239 0.00165 -0.00073 1.78623 A9 1.86691 -0.00082 -0.00172 -0.00004 -0.00176 1.86515 A10 1.89989 0.00034 -0.00070 0.00144 0.00075 1.90064 A11 1.93232 0.00056 0.00137 0.00112 0.00248 1.93480 A12 1.92176 0.00026 0.00053 -0.00098 -0.00044 1.92133 A13 1.91071 0.00073 0.00044 0.00224 0.00267 1.91339 A14 1.93121 -0.00106 0.00002 -0.00366 -0.00364 1.92757 A15 1.93640 0.00008 -0.00124 0.00200 0.00076 1.93716 A16 1.95747 -0.00020 -0.00143 0.00104 -0.00039 1.95708 A17 1.84877 0.00010 0.00077 -0.00017 0.00060 1.84937 A18 1.92895 0.00002 -0.00081 0.00082 0.00001 1.92897 A19 1.90990 0.00001 0.00239 -0.00286 -0.00047 1.90943 A20 1.87933 -0.00000 0.00056 -0.00111 -0.00055 1.87878 A21 1.93483 -0.00013 0.00006 -0.00061 -0.00055 1.93428 A22 1.90022 0.00017 0.00138 -0.00049 0.00089 1.90111 A23 1.87721 -0.00006 -0.00009 -0.00129 -0.00139 1.87582 A24 1.89404 0.00010 -0.00156 0.00360 0.00203 1.89607 A25 1.95704 -0.00013 -0.00017 -0.00124 -0.00142 1.95562 A26 1.89956 0.00006 0.00048 0.00000 0.00049 1.90005 A27 2.14332 -0.00068 0.00071 -0.00263 -0.00193 2.14139 A28 2.11057 0.00073 -0.00057 0.00245 0.00187 2.11244 A29 2.02928 -0.00005 -0.00014 0.00016 0.00002 2.02930 A30 1.92180 0.00017 -0.00195 0.00361 0.00166 1.92346 A31 1.93291 0.00001 0.00014 -0.00017 -0.00003 1.93288 A32 1.92806 0.00000 0.00057 -0.00090 -0.00033 1.92773 A33 1.89615 -0.00009 0.00048 -0.00100 -0.00052 1.89563 A34 1.89279 -0.00009 0.00025 -0.00068 -0.00043 1.89235 A35 1.89118 -0.00002 0.00055 -0.00095 -0.00039 1.89079 A36 1.98597 0.00015 0.00049 -0.00040 0.00009 1.98606 A37 2.11207 -0.00022 0.00019 -0.00080 -0.00061 2.11146 A38 2.18512 0.00007 -0.00071 0.00124 0.00053 2.18565 A39 2.07755 -0.00007 0.00016 -0.00043 -0.00028 2.07727 A40 2.04469 0.00005 -0.00016 0.00032 0.00016 2.04485 A41 2.16090 0.00002 -0.00001 0.00009 0.00008 2.16098 A42 2.13340 -0.00004 -0.00006 0.00001 -0.00005 2.13335 A43 2.05267 0.00030 -0.00140 0.00316 0.00176 2.05443 A44 2.09711 -0.00026 0.00144 -0.00317 -0.00173 2.09538 A45 2.00034 0.00008 -0.00034 0.00069 0.00035 2.00070 A46 2.08021 -0.00012 -0.00162 0.00224 0.00063 2.08083 A47 2.20264 0.00004 0.00196 -0.00294 -0.00098 2.20166 A48 2.04636 -0.00005 0.00051 -0.00093 -0.00042 2.04594 A49 2.11343 0.00002 0.00019 -0.00025 -0.00006 2.11337 A50 2.12339 0.00003 -0.00070 0.00118 0.00048 2.12388 A51 2.06771 0.00001 0.00067 -0.00103 -0.00036 2.06735 A52 2.12339 -0.00006 0.00041 -0.00083 -0.00041 2.12298 A53 2.09208 0.00005 -0.00108 0.00186 0.00078 2.09286 A54 1.93119 0.00058 0.00185 -0.00151 0.00034 1.93153 A55 2.13576 -0.00009 -0.00057 0.00087 0.00030 2.13606 A56 2.21621 -0.00049 -0.00128 0.00061 -0.00067 2.21553 A57 1.92866 0.00001 0.00041 -0.00065 -0.00024 1.92843 A58 2.10582 -0.00007 0.00023 -0.00058 -0.00035 2.10547 A59 2.24868 0.00006 -0.00064 0.00123 0.00059 2.24927 A60 2.06919 -0.00008 0.00036 -0.00071 -0.00034 2.06885 A61 2.08529 -0.00003 0.00061 -0.00100 -0.00039 2.08490 A62 2.12871 0.00011 -0.00097 0.00171 0.00073 2.12944 A63 2.12242 0.00016 0.00167 -0.00222 -0.00055 2.12187 A64 2.09018 -0.00010 -0.00146 0.00205 0.00060 2.09077 A65 2.07059 -0.00007 -0.00021 0.00017 -0.00005 2.07054 A66 2.01468 0.00082 0.00284 -0.00243 0.00041 2.01509 A67 2.11606 -0.00038 -0.00110 0.00084 -0.00026 2.11580 A68 2.15241 -0.00045 -0.00174 0.00160 -0.00014 2.15226 A69 2.11139 0.00004 0.00018 -0.00020 -0.00001 2.11138 A70 2.09623 0.00001 -0.00069 0.00111 0.00042 2.09665 A71 2.07556 -0.00004 0.00050 -0.00091 -0.00041 2.07515 A72 2.10961 0.00007 -0.00054 0.00099 0.00045 2.11006 A73 2.07077 0.00001 -0.00161 0.00256 0.00095 2.07172 A74 2.10281 -0.00008 0.00215 -0.00355 -0.00140 2.10141 A75 2.09322 0.00000 0.00079 -0.00120 -0.00041 2.09281 A76 2.10183 -0.00000 0.00081 -0.00128 -0.00047 2.10137 A77 2.08813 0.00000 -0.00161 0.00249 0.00088 2.08901 A78 2.09459 0.00001 0.00147 -0.00226 -0.00079 2.09381 A79 2.10131 -0.00002 0.00021 -0.00038 -0.00017 2.10115 A80 2.08728 0.00001 -0.00168 0.00264 0.00095 2.08823 A81 2.08696 -0.00006 -0.00169 0.00250 0.00081 2.08777 A82 2.09684 0.00004 0.00060 -0.00084 -0.00024 2.09660 A83 2.09938 0.00002 0.00109 -0.00167 -0.00057 2.09881 A84 3.14106 0.00001 -0.00013 0.00040 0.00027 3.14133 A85 3.14222 -0.00002 -0.00034 -0.00023 -0.00056 3.14166 D1 0.00680 0.00002 0.00032 0.00017 0.00048 0.00728 D2 -3.12735 0.00001 0.00350 -0.00515 -0.00165 -3.12900 D3 -0.00634 -0.00002 -0.00044 -0.00007 -0.00051 -0.00685 D4 -3.14067 -0.00003 -0.00032 -0.00042 -0.00074 -3.14141 D5 -2.86440 0.00041 0.01025 -0.00776 0.00249 -2.86191 D6 -0.78835 0.00044 0.00955 -0.00817 0.00138 -0.78697 D7 1.33816 -0.00030 0.01000 -0.01107 -0.00107 1.33709 D8 3.00675 0.00003 -0.00004 0.00139 0.00135 3.00811 D9 0.01444 0.00009 0.00203 -0.00083 0.00121 0.01565 D10 -1.03813 -0.00005 0.00361 -0.00331 0.00030 -1.03784 D11 1.04419 0.00010 0.00258 0.00043 0.00302 1.04720 D12 3.09981 0.00023 0.00385 -0.00054 0.00331 3.10312 D13 1.91920 -0.00010 0.00091 -0.00029 0.00062 1.91982 D14 -2.28167 0.00005 -0.00011 0.00345 0.00334 -2.27833 D15 -0.22604 0.00018 0.00115 0.00248 0.00363 -0.22241 D16 -0.02105 -0.00012 -0.00231 0.00072 -0.00158 -0.02264 D17 3.12781 0.00005 -0.00256 0.00470 0.00214 3.12995 D18 -2.99309 -0.00011 0.00017 -0.00213 -0.00196 -2.99505 D19 0.15577 0.00005 -0.00008 0.00184 0.00176 0.15753 D20 -0.00518 -0.00001 -0.00010 -0.00021 -0.00030 -0.00548 D21 3.12861 0.00000 -0.00343 0.00536 0.00193 3.13054 D22 0.00012 -0.00001 -0.00026 0.00016 -0.00010 0.00002 D23 3.14094 0.00002 0.00094 -0.00078 0.00016 3.14110 D24 -0.00375 -0.00005 -0.00126 0.00076 -0.00050 -0.00425 D25 3.12839 -0.00003 -0.00114 0.00100 -0.00014 3.12825 D26 0.01728 0.00008 0.00139 -0.00022 0.00117 0.01845 D27 -3.13200 -0.00010 0.00167 -0.00443 -0.00276 -3.13475 D28 -0.00828 -0.00002 -0.00004 -0.00035 -0.00040 -0.00868 D29 -3.14021 -0.00003 -0.00016 -0.00060 -0.00076 -3.14096 D30 -0.94727 -0.00001 0.02019 -0.00743 0.01276 -0.93451 D31 1.21929 -0.00007 0.01716 -0.00409 0.01307 1.23236 D32 -3.01831 -0.00013 0.01754 -0.00498 0.01256 -3.00575 D33 -3.00909 -0.00008 0.02173 -0.00861 0.01312 -2.99596 D34 -0.84252 -0.00014 0.01870 -0.00527 0.01343 -0.82909 D35 1.20306 -0.00020 0.01908 -0.00615 0.01292 1.21599 D36 1.14727 0.00059 0.02107 -0.00487 0.01620 1.16346 D37 -2.96935 0.00053 0.01804 -0.00153 0.01650 -2.95285 D38 -0.92377 0.00047 0.01842 -0.00242 0.01600 -0.90778 D39 1.26845 0.00054 0.01049 0.00965 0.02014 1.28859 D40 -0.81758 0.00035 0.00975 0.00836 0.01811 -0.79947 D41 -2.91640 0.00029 0.01030 0.00674 0.01704 -2.89936 D42 -2.97336 -0.00010 0.00831 0.00989 0.01820 -2.95516 D43 1.22380 -0.00029 0.00757 0.00860 0.01617 1.23997 D44 -0.87502 -0.00035 0.00812 0.00698 0.01510 -0.85992 D45 -0.85873 0.00030 0.00923 0.00965 0.01888 -0.83985 D46 -2.94476 0.00010 0.00849 0.00836 0.01685 -2.92792 D47 1.23960 0.00004 0.00904 0.00673 0.01577 1.25538 D48 -3.07232 0.00024 0.01992 0.01050 0.03043 -3.04190 D49 0.06501 0.00008 0.02023 0.00382 0.02405 0.08907 D50 1.15685 0.00046 0.02094 0.00851 0.02945 1.18630 D51 -1.98900 0.00030 0.02125 0.00183 0.02308 -1.96592 D52 -0.96430 0.00033 0.01997 0.01062 0.03059 -0.93371 D53 2.17303 0.00017 0.02027 0.00394 0.02422 2.19725 D54 1.12462 -0.00015 -0.00305 0.00020 -0.00285 1.12177 D55 -0.97292 -0.00016 -0.00247 -0.00079 -0.00326 -0.97618 D56 -3.06833 -0.00015 -0.00363 0.00109 -0.00253 -3.07086 D57 -1.05810 0.00004 0.00028 -0.00319 -0.00292 -1.06101 D58 3.12755 0.00003 0.00086 -0.00418 -0.00333 3.12423 D59 1.03214 0.00004 -0.00030 -0.00230 -0.00260 1.02954 D60 -3.12482 0.00003 -0.00140 -0.00056 -0.00195 -3.12677 D61 1.06083 0.00002 -0.00082 -0.00155 -0.00236 1.05847 D62 -1.03458 0.00003 -0.00197 0.00033 -0.00164 -1.03622 D63 1.79248 -0.00002 0.00007 -0.00154 -0.00147 1.79102 D64 -1.34077 -0.00003 0.00363 -0.00748 -0.00386 -1.34463 D65 -2.32000 -0.00004 -0.00319 0.00245 -0.00074 -2.32074 D66 0.82993 -0.00005 0.00037 -0.00350 -0.00313 0.82680 D67 -0.23473 -0.00002 -0.00041 -0.00124 -0.00164 -0.23637 D68 2.91520 -0.00003 0.00315 -0.00718 -0.00403 2.91117 D69 0.00051 0.00015 0.00176 -0.00036 0.00141 0.00191 D70 3.13234 -0.00006 0.00046 -0.00328 -0.00281 3.12954 D71 -3.13701 0.00030 0.00147 0.00603 0.00749 -3.12952 D72 -0.00518 0.00010 0.00017 0.00311 0.00328 -0.00190 D73 -3.13554 0.00006 -0.00058 0.00338 0.00280 -3.13274 D74 0.01094 0.00018 0.00116 0.00399 0.00516 0.01610 D75 0.00206 -0.00009 -0.00029 -0.00289 -0.00318 -0.00112 D76 -3.13464 0.00003 0.00145 -0.00228 -0.00083 -3.13547 D77 3.13677 -0.00024 -0.00141 -0.00400 -0.00541 3.13136 D78 -0.00305 -0.00019 -0.00096 -0.00341 -0.00437 -0.00742 D79 0.00477 -0.00004 -0.00014 -0.00113 -0.00127 0.00350 D80 -3.13506 0.00001 0.00031 -0.00054 -0.00023 -3.13529 D81 0.00118 0.00004 0.00039 0.00077 0.00115 0.00233 D82 -3.14145 0.00006 0.00037 0.00124 0.00161 -3.13984 D83 3.13777 -0.00009 -0.00141 0.00016 -0.00125 3.13652 D84 -0.00486 -0.00007 -0.00143 0.00064 -0.00079 -0.00565 D85 0.00501 0.00002 0.00049 -0.00003 0.00046 0.00547 D86 3.13858 0.00003 0.00037 0.00034 0.00072 3.13930 D87 -3.13574 -0.00001 -0.00080 0.00098 0.00018 -3.13557 D88 -0.00218 0.00000 -0.00092 0.00136 0.00043 -0.00174 D89 -3.08668 -0.00006 0.00104 -0.00376 -0.00272 -3.08940 D90 0.05465 -0.00005 0.00165 -0.00439 -0.00274 0.05190 D91 0.05404 -0.00002 0.00239 -0.00482 -0.00243 0.05162 D92 -3.08781 -0.00001 0.00300 -0.00545 -0.00245 -3.09027 D93 3.14108 -0.00001 -0.00040 0.00047 0.00007 3.14115 D94 -0.00116 -0.00003 0.00023 -0.00122 -0.00100 -0.00216 D95 -0.00229 -0.00005 -0.00085 -0.00012 -0.00098 -0.00327 D96 3.13865 -0.00007 -0.00023 -0.00182 -0.00204 3.13661 D97 3.13927 0.00001 0.00028 -0.00032 -0.00003 3.13924 D98 -0.00167 0.00003 -0.00035 0.00139 0.00104 -0.00062 D99 -0.00130 -0.00001 0.00030 -0.00078 -0.00048 -0.00178 D100 3.14094 0.00000 -0.00033 0.00093 0.00060 3.14154 D101 -3.14048 0.00001 0.00043 -0.00045 -0.00001 -3.14049 D102 0.00600 -0.00000 0.00072 -0.00110 -0.00038 0.00562 D103 0.00138 -0.00000 -0.00017 0.00018 0.00001 0.00139 D104 -3.13533 -0.00001 0.00011 -0.00047 -0.00036 -3.13568 D105 3.14110 -0.00001 -0.00052 0.00055 0.00003 3.14113 D106 0.00080 -0.00000 0.00011 -0.00027 -0.00016 0.00064 D107 -0.00075 0.00000 0.00007 -0.00006 0.00000 -0.00074 D108 -3.14105 0.00001 0.00070 -0.00088 -0.00018 -3.14124 D109 -0.00111 0.00000 0.00015 -0.00016 -0.00001 -0.00112 D110 -3.14031 -0.00000 0.00009 -0.00020 -0.00011 -3.14041 D111 3.13565 0.00001 -0.00013 0.00049 0.00035 3.13601 D112 -0.00354 0.00001 -0.00019 0.00045 0.00026 -0.00329 D113 -0.00014 0.00000 0.00005 -0.00007 -0.00002 -0.00016 D114 -3.14133 0.00000 0.00023 -0.00025 -0.00002 -3.14135 D115 3.14014 -0.00001 -0.00060 0.00077 0.00017 3.14032 D116 -0.00105 -0.00000 -0.00042 0.00059 0.00017 -0.00088 D117 0.00020 -0.00000 -0.00002 0.00002 -0.00000 0.00020 D118 -3.14027 -0.00000 -0.00022 0.00022 0.00000 -3.14027 D119 3.13941 0.00000 0.00003 0.00006 0.00009 3.13950 D120 -0.00106 0.00000 -0.00016 0.00026 0.00009 -0.00097 D121 0.00042 -0.00000 -0.00007 0.00009 0.00002 0.00044 D122 3.14089 0.00000 0.00012 -0.00011 0.00001 3.14091 D123 -3.14157 -0.00000 -0.00025 0.00027 0.00002 -3.14155 D124 -0.00110 -0.00000 -0.00005 0.00007 0.00002 -0.00108 Item Value Threshold Converged? Maximum Force 0.001058 0.000002 NO RMS Force 0.000221 0.000001 NO Maximum Displacement 0.157964 0.000006 NO RMS Displacement 0.030470 0.000004 NO Predicted change in Energy=-5.647875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752125 -1.471800 2.592092 2 9 0 -3.554553 -0.989161 1.738645 3 9 0 -6.958482 -0.994038 -1.484204 4 8 0 -0.809546 0.371766 -1.222258 5 7 0 -2.239704 1.998158 0.840208 6 7 0 1.596626 -1.028483 0.201449 7 7 0 -2.025207 2.783161 -0.250790 8 7 0 -3.914696 3.419317 0.832161 9 7 0 8.780506 0.631435 -1.717468 10 6 0 -1.519874 -0.154070 -0.123127 11 6 0 -0.844574 -1.510677 0.244807 12 6 0 -1.410113 0.832228 1.062134 13 6 0 -2.986771 -0.392001 -0.486109 14 6 0 -0.757696 -2.425501 -0.972278 15 6 0 0.512441 -1.319165 0.857061 16 6 0 -3.938048 -0.797533 0.449537 17 6 0 -3.446463 -0.197753 -1.790837 18 6 0 2.684180 -0.902053 1.037639 19 6 0 -5.273804 -1.006276 0.149668 20 6 0 -4.776252 -0.396619 -2.146068 21 6 0 -3.373641 2.384020 1.455591 22 6 0 2.409253 -1.104830 2.371061 23 6 0 -5.669423 -0.798792 -1.164156 24 6 0 3.991819 -0.576254 0.465314 25 6 0 -3.058663 3.615674 -0.200021 26 6 0 5.144377 -0.496576 1.263276 27 6 0 4.109779 -0.335885 -0.912955 28 6 0 6.373654 -0.186454 0.709554 29 6 0 5.334918 -0.025459 -1.478196 30 6 0 6.479953 0.052464 -0.670542 31 6 0 7.743179 0.370441 -1.245587 32 1 0 -1.488574 -1.972320 1.002051 33 1 0 -0.367859 1.151057 1.156277 34 1 0 -1.726697 0.379091 2.002651 35 1 0 -0.107027 -1.985065 -1.729002 36 1 0 -1.746686 -2.581614 -1.410657 37 1 0 -0.349546 -3.398430 -0.690012 38 1 0 -1.049602 1.313178 -1.292040 39 1 0 -2.724769 0.112280 -2.539008 40 1 0 -5.976450 -1.315880 0.913145 41 1 0 -5.122173 -0.244584 -3.161827 42 1 0 -3.747411 1.891847 2.343077 43 1 0 3.081956 -1.064856 3.216075 44 1 0 -3.186046 4.396401 -0.936695 45 1 0 5.081972 -0.683307 2.331047 46 1 0 3.220225 -0.396806 -1.530243 47 1 0 7.258432 -0.128436 1.334686 48 1 0 5.416551 0.158978 -2.544345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416875 0.000000 3 F 8.734868 4.687592 0.000000 4 O 4.515176 4.260767 6.304241 0.000000 5 N 4.905176 3.385275 6.051694 2.990697 0.000000 6 N 2.573885 5.375794 8.719661 3.126867 4.928082 7 N 5.822392 4.530691 6.334489 2.869914 1.361072 8 N 6.985672 4.515096 5.840196 4.811462 2.196670 9 N 9.351514 12.912193 15.824422 9.606340 11.395379 10 C 3.777672 2.881577 5.668910 1.410376 2.465411 11 C 2.839138 3.138075 6.374658 2.386859 3.822671 12 C 3.510639 2.893743 6.372087 2.406481 1.448056 13 C 4.961918 2.372447 4.139219 2.421894 2.833741 14 C 3.986707 4.151455 6.384426 2.808894 5.005018 15 C 1.758146 4.174510 7.835938 2.988388 4.310362 16 C 5.200279 1.358525 3.591795 3.734928 3.294371 17 C 6.201725 3.618736 3.614191 2.756985 3.633275 18 C 2.544361 6.278598 9.967402 4.351537 5.717940 19 C 6.518740 2.341146 2.346876 4.869372 4.325416 20 C 7.359968 4.115174 2.357350 4.144708 4.592045 21 C 5.760289 3.389867 5.736267 4.218367 1.346625 22 C 1.711606 5.998359 10.130637 5.045091 5.795243 23 C 7.469848 3.596550 1.342470 4.999199 4.858331 24 C 3.977537 7.664176 11.130331 5.176847 6.752779 25 C 6.942650 5.020840 6.173100 4.077552 2.090246 26 C 4.691341 8.725823 12.420761 6.510076 7.805596 27 C 4.984927 8.136322 11.102518 4.979578 6.988367 28 C 6.066106 10.013623 13.535532 7.459348 8.887043 29 C 6.297709 9.502604 12.331500 6.162607 8.175874 30 C 6.765809 10.372100 13.503657 7.317318 9.060933 31 C 8.185137 11.764051 14.766773 8.552757 10.327534 32 H 2.792756 2.403631 6.087560 3.302025 4.044142 33 H 3.193010 3.882615 7.416865 2.541615 2.078769 34 H 3.149254 2.298449 6.435466 3.352798 2.058113 35 H 4.435475 4.990174 6.927084 2.510971 5.197616 36 H 4.847447 3.965148 5.448727 3.104220 5.126770 37 H 3.962043 4.687753 7.077421 3.835266 5.919243 38 H 5.107720 4.556380 6.346262 0.974039 2.536143 39 H 6.397365 4.494444 4.501209 2.338641 3.900118 40 H 6.936635 2.579493 2.610603 5.839948 4.995141 41 H 8.313905 5.198698 2.597717 4.768708 5.418008 42 H 5.623341 2.950041 5.769523 4.863467 2.131454 43 H 2.446032 6.799396 11.086390 6.075069 6.583833 44 H 7.899197 6.024742 6.602112 4.682625 3.131217 45 H 4.408791 8.662219 12.634288 6.960541 7.938500 46 H 4.923491 7.545470 10.196317 4.113953 6.416051 47 H 6.761489 10.854707 14.519507 8.478233 9.745845 48 H 7.127361 10.007143 12.473764 6.368474 8.570648 6 7 8 9 10 6 N 0.000000 7 N 5.277388 0.000000 8 N 7.110231 2.268843 0.000000 9 N 7.618774 11.115058 13.245417 0.000000 10 C 3.253078 2.983117 4.406455 10.452597 0.000000 11 C 2.488744 4.480687 5.837420 10.053922 1.559419 12 C 3.639162 2.430690 3.608165 10.564811 1.545857 13 C 4.678180 3.325904 4.138240 11.875710 1.529757 14 C 2.978611 5.409001 6.883643 10.043778 2.541923 15 C 1.299915 4.949351 6.484858 8.876596 2.539393 16 C 5.545043 4.119562 4.234238 12.980735 2.567013 17 C 5.485622 3.643839 4.492500 12.255273 2.548511 18 C 1.377670 6.117123 7.890604 6.863483 4.425034 19 C 6.870660 5.007353 4.679620 14.272068 3.859101 20 C 6.820826 4.612086 4.916655 13.602437 3.841240 21 C 6.158051 2.211182 1.324102 12.683184 3.517201 22 C 2.318062 6.454070 7.926440 7.766824 4.750048 23 C 7.396830 5.190852 4.985659 14.531076 4.326450 24 C 2.451752 6.928426 8.866349 5.399498 5.559070 25 C 6.587949 1.328038 1.355267 12.303424 4.072438 26 C 3.741248 8.028201 9.878607 4.835151 6.815545 27 C 2.835053 6.914114 9.029904 4.837214 5.687695 28 C 4.877211 8.960008 10.902604 3.514587 7.937392 29 C 4.219253 7.972849 10.137041 3.515798 6.988629 30 C 5.076977 8.942631 11.029168 2.593031 8.021194 31 C 6.467691 10.110995 12.227786 1.169118 9.345543 32 H 3.324192 4.946937 5.914785 10.937520 2.138466 33 H 3.085659 2.718530 4.222571 9.603177 2.160409 34 H 4.033617 3.308574 3.924330 11.149183 2.201356 35 H 2.746657 5.347944 7.089799 9.264689 2.815584 36 H 4.023535 5.495788 6.763260 11.010885 2.757200 37 H 3.193577 6.419722 7.842767 10.032613 3.495268 38 H 3.836196 2.048624 4.142079 9.862899 1.933993 39 H 5.242699 3.585936 4.870031 11.546246 2.712784 40 H 7.611871 5.811127 5.165218 15.115552 4.720671 41 H 7.554361 5.218484 5.552848 14.004930 4.713645 42 H 6.455511 3.238607 2.154997 13.229716 3.902545 43 H 3.360878 7.273892 8.645461 7.725977 5.758180 44 H 7.321112 2.102511 2.148134 12.569127 4.913736 45 H 4.099021 8.318309 10.000911 5.638988 7.063103 46 H 2.456389 6.266079 8.429167 5.657655 4.950498 47 H 5.843831 9.857844 11.733622 3.494246 8.898569 48 H 4.851935 8.217450 10.445227 3.496161 7.353522 11 12 13 14 15 11 C 0.000000 12 C 2.545007 0.000000 13 C 2.524813 2.526192 0.000000 14 C 1.525040 3.895802 3.056183 0.000000 15 C 1.501006 2.892535 3.861117 2.486706 0.000000 16 C 3.181206 3.069504 1.394567 3.845319 4.499448 17 C 3.554918 3.653358 1.396912 3.586414 4.893040 18 C 3.667576 4.446523 5.894205 4.266987 2.218793 19 C 4.458873 4.375020 2.451951 4.864996 5.837716 20 C 4.734501 4.809732 2.440846 4.652197 6.151435 21 C 4.799046 2.533438 3.409716 5.989091 5.401245 22 C 3.908076 4.478062 6.147245 4.790789 2.436398 23 C 5.076527 5.075266 2.796757 5.177650 6.524688 24 C 4.930767 5.614346 7.045557 5.295685 3.579310 25 C 5.601744 3.472510 4.018517 6.510501 6.182462 26 C 6.158994 6.690853 8.317863 6.599463 4.721916 27 C 5.221701 5.977848 7.109597 5.297389 4.128031 28 C 7.353392 7.858056 9.438719 7.661465 5.971483 29 C 6.584887 7.258398 8.388630 6.567809 5.512113 30 C 7.545195 8.115623 9.478947 7.656038 6.310795 31 C 8.916803 9.451009 10.783782 8.953037 7.717479 32 H 1.096024 2.806289 2.637540 2.153492 2.109904 33 H 2.853570 1.093987 3.455020 4.180250 2.639405 34 H 2.727522 1.090931 2.894183 4.201773 3.034829 35 H 2.159847 4.174400 3.517892 1.090865 2.741329 36 H 2.168242 4.228746 2.680859 1.093000 3.440926 37 H 2.163920 4.700350 4.004391 1.092178 2.731263 38 H 3.221504 2.429695 2.703662 3.763665 3.740032 39 H 3.730783 3.900624 2.130103 3.572723 4.905287 40 H 5.178878 5.048564 3.427775 5.658751 6.489134 41 H 5.613021 5.725449 3.426535 5.347820 7.003931 42 H 4.940281 2.868200 3.714677 6.210432 5.537616 43 H 4.944171 5.330766 7.140613 5.842652 3.497432 44 H 6.463126 4.455624 4.813682 7.241305 7.040175 45 H 6.337261 6.786320 8.551365 6.931732 4.843301 46 H 4.573193 5.447107 6.294207 4.500087 3.725863 47 H 8.291992 8.725871 10.409081 8.651989 6.866904 48 H 7.054700 7.750051 8.669241 6.875482 6.148557 16 17 18 19 20 16 C 0.000000 17 C 2.370795 0.000000 18 C 6.649113 6.788306 0.000000 19 C 1.384824 2.785398 8.008050 0.000000 20 C 2.756898 1.390711 8.127085 2.426859 0.000000 21 C 3.384225 4.148511 6.904358 4.100019 4.761431 22 C 6.638895 7.241104 1.376487 7.998354 8.516896 23 C 2.366784 2.386531 8.639517 1.387695 1.386956 24 C 7.932970 7.782128 1.464111 9.280965 9.150446 25 C 4.546607 4.150097 7.410932 5.137271 4.778673 26 C 9.123770 9.122468 2.503575 10.489919 10.490591 27 C 8.175392 7.608321 2.481470 9.467324 8.971389 28 C 10.333065 10.133448 3.772524 11.689690 11.511697 29 C 9.502640 8.788634 3.758225 10.777612 10.139999 30 C 10.512460 9.992567 4.270465 11.829813 11.361383 31 C 11.861226 11.217318 5.694368 13.163735 12.575190 32 H 2.772241 3.844819 4.307972 3.998470 4.816878 33 H 4.128284 4.470186 3.680256 5.453039 5.721426 34 H 2.947317 4.204865 4.693444 4.234944 5.207051 35 H 4.564317 3.788158 4.076525 5.584175 4.949623 36 H 3.383096 2.952384 5.333634 4.166157 3.807007 37 H 4.576089 4.587706 4.291873 5.538572 5.543167 38 H 3.978859 2.876917 4.927046 5.030136 4.188162 39 H 3.351300 1.084769 6.563384 3.870107 2.149876 40 H 2.153763 3.868147 8.671405 1.082803 3.412374 41 H 3.840554 2.165598 8.888585 3.401348 1.083763 42 H 3.294632 4.641792 7.132701 3.942085 5.142763 43 H 7.550209 8.272925 2.220430 8.900843 9.536800 44 H 5.428084 4.680130 8.150532 5.893032 5.192724 45 H 9.214873 9.484718 2.733159 10.587956 10.831035 46 H 7.437808 6.674747 2.671448 8.679981 8.020155 47 H 11.251327 11.152061 4.648710 12.618709 12.530810 48 H 9.868473 8.902136 4.628417 11.085991 10.215701 21 22 23 24 25 21 C 0.000000 22 C 6.815572 0.000000 23 C 4.718473 8.823629 0.000000 24 C 7.999617 2.532939 9.800219 0.000000 25 C 2.087399 7.667576 5.218538 8.229473 0.000000 26 C 8.993967 3.012982 11.087021 1.404094 9.292023 27 C 8.307193 3.777278 9.793374 1.404035 8.216425 28 C 10.108099 4.395508 12.203338 2.425847 10.210392 29 C 9.500089 4.953922 11.035950 2.425803 9.238170 30 C 10.346492 5.211648 12.189160 2.806468 10.193284 31 C 11.616133 6.611152 13.463716 4.230380 11.327159 32 H 4.768320 4.221349 4.852743 5.680827 5.927548 33 H 3.262592 3.778503 6.106791 4.740024 3.892852 34 H 2.651686 4.409516 5.192414 5.998126 4.135380 35 H 6.316748 4.890501 5.715465 4.858015 6.512926 36 H 5.959856 5.809829 4.315911 6.361696 6.449287 37 H 6.869170 4.716115 5.940036 5.305366 7.535055 38 H 3.754642 5.588269 5.081292 5.663406 3.245045 39 H 4.640976 7.207518 3.375094 7.390032 4.225650 40 H 4.556108 8.514111 2.162597 10.005698 5.837195 41 H 5.593521 9.384842 2.144136 9.814836 5.285070 42 H 1.081466 6.847289 4.820203 8.337458 3.148539 43 H 7.527867 1.080822 9.789988 2.938242 8.443001 44 H 3.131757 8.515407 5.762719 8.843906 1.080949 45 H 9.037273 2.706050 11.305851 2.163528 9.547642 46 H 7.754177 4.047116 8.906259 2.147046 7.569275 47 H 10.925568 5.053905 13.184196 3.409855 11.082244 48 H 9.910487 5.899344 11.212540 3.410054 9.448483 26 27 28 29 30 26 C 0.000000 27 C 2.414993 0.000000 28 C 1.383440 2.789264 0.000000 29 C 2.788176 1.384496 2.427168 0.000000 30 C 2.413475 2.413981 1.404652 1.403382 0.000000 31 C 3.714820 3.716334 2.451185 2.451645 1.423913 32 H 6.800154 6.138952 8.067807 7.516777 8.390157 33 H 5.754206 5.151889 6.887416 6.391112 7.171939 34 H 6.965998 6.563261 8.222386 7.883297 8.637231 35 H 6.224674 4.600781 7.154075 5.789450 6.975684 36 H 7.680107 6.291994 8.727658 7.529117 8.669701 37 H 6.513008 5.414284 7.581358 6.656674 7.651869 38 H 6.940477 5.429763 7.833263 6.526002 7.659625 39 H 8.760794 7.039598 9.665593 8.130366 9.392638 40 H 11.156461 10.296943 12.403311 11.633174 12.631009 41 H 11.182445 9.502352 12.130334 10.594026 11.870302 42 H 9.270082 8.792040 10.460578 10.038271 10.819621 43 H 2.896540 4.317025 4.229599 5.309648 5.282099 44 H 9.908433 8.696215 10.728493 9.615243 10.600573 45 H 1.085771 3.404322 2.131794 3.873897 3.391938 46 H 3.393532 1.084464 3.873636 2.147682 3.400993 47 H 2.147058 3.874137 1.084891 3.409225 2.158632 48 H 3.873216 2.148016 3.409286 1.085059 2.157153 31 32 33 34 35 31 C 0.000000 32 H 9.785994 0.000000 33 H 8.495132 3.321938 0.000000 34 H 10.011478 2.566522 1.777279 0.000000 35 H 8.210227 3.060635 4.269441 4.705082 0.000000 36 H 9.939789 2.501803 4.735309 4.518500 1.773611 37 H 8.944565 2.488825 4.909883 4.839075 1.770852 38 H 8.843297 4.031135 2.546627 3.490840 3.458003 39 H 10.550711 4.291017 4.504354 4.657682 3.450730 40 H 13.990426 4.536501 6.131980 4.703227 6.471389 41 H 13.021809 5.790163 6.572468 6.212090 5.498541 42 H 12.133707 4.672524 3.657681 2.547078 6.698109 43 H 6.610106 5.158987 4.588493 5.165320 5.955685 44 H 11.651254 6.870280 4.780686 5.187315 7.129601 45 H 4.580909 6.826409 5.869040 6.898877 6.715972 46 H 4.596391 5.573827 4.742111 6.128245 3.692245 47 H 2.672390 8.945428 7.734937 9.024207 8.190436 48 H 2.672955 8.049851 6.938171 8.470514 5.980938 36 37 38 39 40 36 H 0.000000 37 H 1.771586 0.000000 38 H 3.958460 4.801226 0.000000 39 H 3.080079 4.624452 2.408997 0.000000 40 H 4.989293 6.210409 6.004050 4.952820 0.000000 41 H 4.463431 6.231740 4.744319 2.502559 4.299170 42 H 6.172947 6.980842 4.563673 5.295980 4.159667 43 H 6.857331 5.698973 6.561091 8.259823 9.349932 44 H 7.140664 8.298553 3.767881 4.597159 6.621058 45 H 8.014642 6.782335 7.396547 9.235561 11.166883 46 H 5.427512 4.739092 4.605671 6.051423 9.560003 47 H 9.728676 8.524881 8.831838 10.711104 13.294729 48 H 7.752938 7.024356 6.686671 8.141455 11.997079 41 42 43 44 45 41 H 0.000000 42 H 6.062861 0.000000 43 H 10.423925 7.492962 0.000000 44 H 5.498958 4.164711 9.292937 0.000000 45 H 11.596927 9.197258 2.220116 10.239222 0.000000 46 H 8.501814 8.293883 4.795095 8.022932 4.296247 47 H 13.172377 11.235078 4.675410 11.606913 2.457153 48 H 10.564508 10.529384 6.334866 9.723423 4.958914 46 47 48 46 H 0.000000 47 H 4.958524 0.000000 48 H 2.482165 4.303721 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2937098 0.0607677 0.0594695 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9712723652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.002666 0.004529 0.003924 Rot= 1.000000 -0.000174 -0.000068 0.000317 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3596 772. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1461 485. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28190633 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000177989 -0.000006966 -0.000058723 2 9 -0.000136489 -0.000295871 0.000043906 3 9 -0.000018669 -0.000031737 0.000000473 4 8 -0.000046190 0.000098769 0.000065512 5 7 0.000219974 0.000574765 -0.000312309 6 7 0.000216128 0.000062822 0.000026232 7 7 0.000610937 -0.000625960 -0.000308657 8 7 -0.000449351 0.000139675 0.000247533 9 7 -0.000118548 -0.000035881 0.000061232 10 6 -0.000138858 -0.000108160 0.000229357 11 6 0.000028870 0.000333587 -0.000421564 12 6 0.000179733 0.000149829 -0.000013152 13 6 0.000025815 0.000105882 -0.000367165 14 6 0.000055524 0.000143080 0.000054866 15 6 0.000220191 -0.000002981 0.000203732 16 6 0.000000527 -0.000029373 -0.000096809 17 6 0.000253633 -0.000185314 0.000310093 18 6 -0.000145088 0.000020107 -0.000281137 19 6 -0.000091476 -0.000004489 -0.000108310 20 6 -0.000144204 -0.000041997 0.000075995 21 6 0.000005085 0.000645300 -0.000549102 22 6 -0.000078674 -0.000061652 0.000051227 23 6 0.000076388 0.000076309 -0.000007630 24 6 -0.000028543 0.000008456 -0.000202288 25 6 -0.000025819 -0.000782612 0.000931449 26 6 -0.000142133 0.000040703 -0.000221239 27 6 -0.000170441 -0.000136958 0.000441100 28 6 -0.000121291 0.000014211 -0.000280212 29 6 0.000178259 -0.000007830 0.000264672 30 6 0.000016353 -0.000019421 0.000090471 31 6 0.000364275 0.000112298 -0.000157903 32 1 -0.000192538 -0.000077012 0.000152435 33 1 0.000035413 -0.000024111 -0.000062111 34 1 0.000118540 0.000111350 -0.000033178 35 1 -0.000006344 0.000035820 0.000033082 36 1 -0.000063767 0.000017697 -0.000005394 37 1 0.000041529 -0.000029554 -0.000009123 38 1 -0.000190872 -0.000222453 0.000145714 39 1 0.000102923 0.000041012 -0.000016442 40 1 0.000003960 0.000015480 -0.000037472 41 1 0.000006829 0.000009413 0.000055243 42 1 -0.000130599 -0.000000997 -0.000036246 43 1 -0.000050262 0.000001951 -0.000025420 44 1 -0.000022454 -0.000032179 0.000076071 45 1 -0.000029256 -0.000008067 0.000058615 46 1 -0.000150452 -0.000016314 0.000023464 47 1 0.000049201 0.000020035 -0.000074372 48 1 0.000060221 0.000009335 0.000043485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931449 RMS 0.000206706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000815986 RMS 0.000193256 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= -3.75D-05 DEPred=-5.65D-05 R= 6.64D-01 TightC=F SS= 1.41D+00 RLast= 9.73D-02 DXNew= 2.5227D-01 2.9181D-01 Trust test= 6.64D-01 RLast= 9.73D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00245 0.00260 0.00437 0.00652 0.00752 Eigenvalues --- 0.01062 0.01196 0.01262 0.01422 0.01612 Eigenvalues --- 0.01673 0.01717 0.01758 0.01759 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02148 0.02163 0.02172 0.02173 0.02186 Eigenvalues --- 0.02208 0.02211 0.02215 0.02229 0.02235 Eigenvalues --- 0.02256 0.02260 0.02271 0.02335 0.02389 Eigenvalues --- 0.02457 0.02517 0.02529 0.03869 0.04558 Eigenvalues --- 0.04858 0.05360 0.05394 0.05656 0.05694 Eigenvalues --- 0.05810 0.06417 0.07104 0.09242 0.12546 Eigenvalues --- 0.14116 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 0.16180 0.16860 Eigenvalues --- 0.16928 0.18246 0.19309 0.21488 0.22019 Eigenvalues --- 0.22304 0.22566 0.23292 0.23626 0.23840 Eigenvalues --- 0.23885 0.24478 0.24644 0.24709 0.24851 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26234 0.27022 0.28587 0.28847 0.29456 Eigenvalues --- 0.29787 0.31082 0.32474 0.33296 0.34176 Eigenvalues --- 0.34319 0.34455 0.34554 0.34719 0.34909 Eigenvalues --- 0.35204 0.35352 0.35378 0.35421 0.35474 Eigenvalues --- 0.35565 0.35666 0.35759 0.35896 0.35923 Eigenvalues --- 0.36511 0.38613 0.41411 0.41709 0.42217 Eigenvalues --- 0.42694 0.43035 0.44029 0.45025 0.45446 Eigenvalues --- 0.46673 0.46688 0.46889 0.47086 0.47287 Eigenvalues --- 0.47584 0.47994 0.48379 0.49290 0.50988 Eigenvalues --- 0.52325 0.52696 0.54583 0.55347 0.58719 Eigenvalues --- 0.60979 0.64065 1.22088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.02236128D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45620 0.31774 0.22606 Iteration 1 RMS(Cart)= 0.01355840 RMS(Int)= 0.00003310 Iteration 2 RMS(Cart)= 0.00006678 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32242 -0.00016 0.00087 -0.00139 -0.00051 3.32190 R2 3.23447 0.00004 0.00083 -0.00096 -0.00012 3.23434 R3 2.56724 0.00005 0.00071 -0.00085 -0.00014 2.56710 R4 2.53690 0.00002 -0.00122 0.00155 0.00033 2.53723 R5 2.66522 -0.00033 -0.00107 0.00084 -0.00023 2.66500 R6 1.84067 -0.00018 -0.00005 -0.00009 -0.00013 1.84053 R7 2.57205 -0.00070 -0.00039 -0.00028 -0.00067 2.57139 R8 2.73643 -0.00018 -0.00064 0.00066 0.00001 2.73644 R9 2.54475 0.00027 0.00082 -0.00068 0.00014 2.54489 R10 2.45648 -0.00009 -0.00092 0.00106 0.00013 2.45662 R11 2.60342 -0.00041 -0.00066 0.00033 -0.00034 2.60308 R12 2.50963 0.00018 0.00027 -0.00013 0.00014 2.50977 R13 2.50219 -0.00060 -0.00120 0.00088 -0.00032 2.50187 R14 2.56108 -0.00016 -0.00055 0.00043 -0.00012 2.56096 R15 2.20931 -0.00014 -0.00022 0.00022 -0.00001 2.20931 R16 2.94687 -0.00053 0.00010 -0.00130 -0.00121 2.94567 R17 2.92125 0.00008 0.00018 -0.00029 -0.00012 2.92113 R18 2.89082 0.00001 -0.00009 0.00014 0.00006 2.89088 R19 2.88191 -0.00017 -0.00019 -0.00004 -0.00023 2.88168 R20 2.83649 -0.00012 -0.00027 0.00008 -0.00020 2.83630 R21 2.07119 0.00025 0.00067 -0.00053 0.00015 2.07133 R22 2.06734 0.00002 0.00017 -0.00017 -0.00000 2.06733 R23 2.06156 -0.00011 0.00009 -0.00015 -0.00007 2.06149 R24 2.63535 0.00024 -0.00024 0.00058 0.00034 2.63569 R25 2.63978 -0.00036 -0.00029 -0.00004 -0.00034 2.63945 R26 2.06144 -0.00002 -0.00017 0.00022 0.00006 2.06149 R27 2.06547 0.00006 0.00013 -0.00010 0.00003 2.06550 R28 2.06392 0.00004 0.00007 -0.00002 0.00005 2.06397 R29 2.61694 0.00009 -0.00007 0.00020 0.00013 2.61707 R30 2.62806 0.00007 -0.00017 0.00029 0.00013 2.62819 R31 2.04992 0.00009 0.00017 -0.00011 0.00006 2.04998 R32 2.60118 0.00015 0.00004 0.00013 0.00017 2.60136 R33 2.76677 -0.00010 -0.00005 -0.00011 -0.00016 2.76661 R34 2.62236 -0.00015 0.00013 -0.00035 -0.00022 2.62214 R35 2.04620 -0.00003 -0.00001 -0.00004 -0.00005 2.04615 R36 2.62097 -0.00018 0.00005 -0.00029 -0.00023 2.62073 R37 2.04802 -0.00005 0.00001 -0.00010 -0.00009 2.04792 R38 2.04367 0.00001 0.00022 -0.00027 -0.00005 2.04363 R39 2.04246 -0.00005 0.00000 -0.00009 -0.00008 2.04237 R40 2.65335 -0.00015 -0.00053 0.00047 -0.00006 2.65329 R41 2.65324 -0.00047 -0.00043 -0.00011 -0.00053 2.65271 R42 2.04270 -0.00007 0.00001 -0.00015 -0.00014 2.04256 R43 2.61432 0.00017 0.00007 0.00013 0.00020 2.61452 R44 2.05181 0.00006 0.00036 -0.00035 0.00001 2.05182 R45 2.61632 0.00026 0.00011 0.00018 0.00029 2.61660 R46 2.04934 0.00011 0.00019 -0.00005 0.00014 2.04948 R47 2.65441 -0.00027 -0.00038 0.00012 -0.00026 2.65415 R48 2.05015 -0.00000 0.00015 -0.00020 -0.00004 2.05010 R49 2.65201 -0.00014 -0.00028 0.00017 -0.00011 2.65190 R50 2.05046 -0.00003 0.00014 -0.00024 -0.00010 2.05037 R51 2.69080 0.00028 0.00061 -0.00037 0.00024 2.69104 A1 1.55673 -0.00019 -0.00068 0.00047 -0.00021 1.55652 A2 1.86717 -0.00046 -0.00018 -0.00123 -0.00142 1.86575 A3 2.09087 -0.00055 -0.00062 -0.00033 -0.00095 2.08992 A4 1.91107 0.00025 -0.00024 0.00063 0.00039 1.91146 A5 2.26933 0.00030 0.00071 -0.00045 0.00026 2.26958 A6 1.95283 -0.00005 0.00058 -0.00095 -0.00037 1.95246 A7 1.78060 -0.00068 -0.00061 -0.00087 -0.00148 1.77913 A8 1.78623 -0.00068 -0.00049 -0.00133 -0.00182 1.78442 A9 1.86515 0.00022 0.00032 -0.00139 -0.00107 1.86408 A10 1.90064 -0.00040 -0.00067 -0.00108 -0.00174 1.89889 A11 1.93480 -0.00022 -0.00084 0.00008 -0.00076 1.93404 A12 1.92133 0.00000 0.00044 0.00027 0.00071 1.92204 A13 1.91339 -0.00028 -0.00129 0.00213 0.00084 1.91423 A14 1.92757 0.00066 0.00199 -0.00008 0.00190 1.92947 A15 1.93716 -0.00004 -0.00088 0.00069 -0.00019 1.93697 A16 1.95708 -0.00006 -0.00032 -0.00031 -0.00063 1.95645 A17 1.84937 0.00001 -0.00004 0.00038 0.00034 1.84970 A18 1.92897 0.00002 -0.00031 0.00013 -0.00017 1.92880 A19 1.90943 0.00003 0.00115 -0.00074 0.00041 1.90983 A20 1.87878 0.00003 0.00051 -0.00019 0.00032 1.87909 A21 1.93428 -0.00030 0.00032 -0.00116 -0.00084 1.93344 A22 1.90111 0.00001 0.00003 -0.00075 -0.00072 1.90039 A23 1.87582 0.00018 0.00072 0.00025 0.00097 1.87679 A24 1.89607 -0.00007 -0.00169 0.00108 -0.00061 1.89547 A25 1.95562 0.00024 0.00071 0.00035 0.00106 1.95668 A26 1.90005 -0.00006 -0.00009 0.00020 0.00011 1.90016 A27 2.14139 0.00077 0.00131 -0.00035 0.00096 2.14235 A28 2.11244 -0.00069 -0.00123 0.00042 -0.00081 2.11163 A29 2.02930 -0.00008 -0.00006 -0.00008 -0.00014 2.02916 A30 1.92346 -0.00007 -0.00163 0.00178 0.00015 1.92361 A31 1.93288 -0.00004 0.00007 -0.00019 -0.00012 1.93276 A32 1.92773 0.00004 0.00039 -0.00031 0.00008 1.92781 A33 1.89563 0.00004 0.00046 -0.00054 -0.00008 1.89555 A34 1.89235 0.00001 0.00033 -0.00043 -0.00010 1.89225 A35 1.89079 0.00002 0.00042 -0.00036 0.00006 1.89085 A36 1.98606 0.00022 0.00013 0.00032 0.00045 1.98651 A37 2.11146 -0.00001 0.00040 -0.00058 -0.00018 2.11128 A38 2.18565 -0.00021 -0.00055 0.00027 -0.00028 2.18537 A39 2.07727 0.00031 0.00021 0.00031 0.00052 2.07780 A40 2.04485 -0.00024 -0.00015 -0.00028 -0.00043 2.04442 A41 2.16098 -0.00007 -0.00005 -0.00003 -0.00008 2.16090 A42 2.13335 0.00010 0.00000 0.00016 0.00017 2.13352 A43 2.05443 -0.00011 -0.00148 0.00166 0.00018 2.05461 A44 2.09538 0.00001 0.00148 -0.00182 -0.00035 2.09503 A45 2.00070 -0.00001 -0.00032 0.00037 0.00005 2.00075 A46 2.08083 -0.00030 -0.00094 0.00047 -0.00047 2.08036 A47 2.20166 0.00031 0.00126 -0.00084 0.00042 2.20208 A48 2.04594 0.00005 0.00042 -0.00039 0.00003 2.04597 A49 2.11337 -0.00001 0.00010 -0.00012 -0.00002 2.11335 A50 2.12388 -0.00005 -0.00052 0.00050 -0.00002 2.12386 A51 2.06735 0.00004 0.00045 -0.00049 -0.00005 2.06730 A52 2.12298 -0.00001 0.00038 -0.00047 -0.00009 2.12289 A53 2.09286 -0.00003 -0.00082 0.00096 0.00013 2.09299 A54 1.93153 0.00030 0.00050 0.00033 0.00084 1.93237 A55 2.13606 -0.00005 -0.00037 0.00044 0.00007 2.13613 A56 2.21553 -0.00025 -0.00011 -0.00080 -0.00091 2.21463 A57 1.92843 0.00004 0.00028 -0.00021 0.00007 1.92850 A58 2.10547 -0.00004 0.00028 -0.00049 -0.00022 2.10525 A59 2.24927 0.00000 -0.00056 0.00071 0.00015 2.24942 A60 2.06885 0.00000 0.00032 -0.00039 -0.00007 2.06878 A61 2.08490 0.00004 0.00044 -0.00043 0.00001 2.08491 A62 2.12944 -0.00004 -0.00076 0.00082 0.00006 2.12950 A63 2.12187 0.00032 0.00092 -0.00035 0.00057 2.12243 A64 2.09077 -0.00023 -0.00087 0.00052 -0.00034 2.09043 A65 2.07054 -0.00009 -0.00005 -0.00017 -0.00022 2.07032 A66 2.01509 0.00082 0.00084 0.00119 0.00203 2.01712 A67 2.11580 -0.00037 -0.00027 -0.00062 -0.00088 2.11491 A68 2.15226 -0.00045 -0.00057 -0.00057 -0.00114 2.15112 A69 2.11138 0.00006 0.00008 0.00005 0.00012 2.11150 A70 2.09665 -0.00005 -0.00049 0.00045 -0.00004 2.09661 A71 2.07515 -0.00001 0.00041 -0.00049 -0.00008 2.07506 A72 2.11006 0.00001 -0.00044 0.00054 0.00010 2.11016 A73 2.07172 -0.00011 -0.00112 0.00099 -0.00012 2.07159 A74 2.10141 0.00010 0.00156 -0.00154 0.00002 2.10144 A75 2.09281 0.00011 0.00052 -0.00036 0.00016 2.09297 A76 2.10137 0.00004 0.00056 -0.00048 0.00008 2.10144 A77 2.08901 -0.00015 -0.00108 0.00084 -0.00024 2.08877 A78 2.09381 0.00018 0.00098 -0.00076 0.00022 2.09402 A79 2.10115 -0.00002 0.00017 -0.00020 -0.00003 2.10112 A80 2.08823 -0.00015 -0.00115 0.00096 -0.00019 2.08805 A81 2.08777 -0.00027 -0.00107 0.00070 -0.00037 2.08740 A82 2.09660 0.00012 0.00035 -0.00015 0.00020 2.09680 A83 2.09881 0.00014 0.00072 -0.00055 0.00017 2.09898 A84 3.14133 -0.00001 -0.00019 0.00010 -0.00010 3.14123 A85 3.14166 0.00001 0.00018 0.00004 0.00022 3.14188 D1 0.00728 0.00000 -0.00014 0.00027 0.00013 0.00741 D2 -3.12900 0.00004 0.00220 -0.00130 0.00090 -3.12811 D3 -0.00685 -0.00000 0.00011 -0.00033 -0.00022 -0.00706 D4 -3.14141 -0.00001 0.00028 -0.00073 -0.00045 3.14133 D5 -2.86191 -0.00015 0.00246 -0.00348 -0.00102 -2.86292 D6 -0.78697 -0.00023 0.00280 -0.00451 -0.00170 -0.78867 D7 1.33709 0.00018 0.00430 -0.00527 -0.00096 1.33613 D8 3.00811 0.00002 -0.00075 0.00059 -0.00016 3.00795 D9 0.01565 0.00004 0.00010 0.00157 0.00166 0.01732 D10 -1.03784 0.00023 0.00118 0.00361 0.00479 -1.03304 D11 1.04720 -0.00003 -0.00068 0.00377 0.00309 1.05029 D12 3.10312 0.00000 -0.00036 0.00373 0.00337 3.10649 D13 1.91982 0.00017 0.00000 0.00251 0.00252 1.92234 D14 -2.27833 -0.00009 -0.00186 0.00267 0.00081 -2.27752 D15 -0.22241 -0.00006 -0.00154 0.00263 0.00109 -0.22132 D16 -0.02264 -0.00005 0.00000 -0.00166 -0.00166 -0.02430 D17 3.12995 -0.00010 -0.00212 0.00073 -0.00139 3.12856 D18 -2.99505 0.00007 0.00113 -0.00058 0.00055 -2.99450 D19 0.15753 0.00002 -0.00099 0.00181 0.00082 0.15836 D20 -0.00548 -0.00000 0.00013 -0.00013 0.00000 -0.00548 D21 3.13054 -0.00004 -0.00233 0.00152 -0.00081 3.12973 D22 0.00002 0.00000 -0.00004 -0.00014 -0.00018 -0.00016 D23 3.14110 0.00001 0.00026 -0.00008 0.00018 3.14128 D24 -0.00425 -0.00004 -0.00020 -0.00104 -0.00124 -0.00548 D25 3.12825 -0.00002 -0.00035 -0.00013 -0.00047 3.12778 D26 0.01845 0.00001 -0.00012 0.00092 0.00080 0.01925 D27 -3.13475 0.00007 0.00212 -0.00160 0.00052 -3.13423 D28 -0.00868 0.00001 0.00020 0.00011 0.00031 -0.00836 D29 -3.14096 -0.00001 0.00035 -0.00082 -0.00047 -3.14143 D30 -0.93451 0.00001 0.00058 0.00543 0.00601 -0.92850 D31 1.23236 -0.00003 -0.00072 0.00590 0.00518 1.23754 D32 -3.00575 -0.00002 -0.00030 0.00572 0.00543 -3.00032 D33 -2.99596 0.00036 0.00096 0.00737 0.00833 -2.98764 D34 -0.82909 0.00031 -0.00034 0.00783 0.00749 -0.82160 D35 1.21599 0.00033 0.00008 0.00766 0.00774 1.22373 D36 1.16346 -0.00029 -0.00096 0.00591 0.00495 1.16841 D37 -2.95285 -0.00033 -0.00226 0.00637 0.00411 -2.94874 D38 -0.90778 -0.00031 -0.00184 0.00620 0.00436 -0.90342 D39 1.28859 -0.00026 -0.00705 -0.00363 -0.01068 1.27791 D40 -0.79947 -0.00004 -0.00622 -0.00269 -0.00891 -0.80838 D41 -2.89936 -0.00008 -0.00543 -0.00388 -0.00931 -2.90867 D42 -2.95516 -0.00023 -0.00680 -0.00578 -0.01258 -2.96774 D43 1.23997 -0.00001 -0.00597 -0.00484 -0.01081 1.22916 D44 -0.85992 -0.00004 -0.00519 -0.00602 -0.01121 -0.87113 D45 -0.83985 -0.00014 -0.00683 -0.00298 -0.00981 -0.84966 D46 -2.92792 0.00008 -0.00600 -0.00204 -0.00804 -2.93595 D47 1.25538 0.00004 -0.00521 -0.00323 -0.00844 1.24694 D48 -3.04190 -0.00015 -0.00913 -0.00200 -0.01113 -3.05303 D49 0.08907 -0.00004 -0.00555 -0.00398 -0.00953 0.07954 D50 1.18630 -0.00011 -0.00821 -0.00167 -0.00988 1.17642 D51 -1.96592 -0.00001 -0.00464 -0.00365 -0.00828 -1.97420 D52 -0.93371 -0.00036 -0.00920 -0.00336 -0.01256 -0.94627 D53 2.19725 -0.00025 -0.00562 -0.00534 -0.01096 2.18629 D54 1.12177 -0.00004 0.00041 -0.00260 -0.00219 1.11958 D55 -0.97618 -0.00002 0.00085 -0.00297 -0.00211 -0.97829 D56 -3.07086 -0.00005 0.00003 -0.00219 -0.00216 -3.07302 D57 -1.06101 0.00004 0.00169 -0.00279 -0.00111 -1.06212 D58 3.12423 0.00006 0.00213 -0.00316 -0.00103 3.12320 D59 1.02954 0.00004 0.00130 -0.00238 -0.00108 1.02846 D60 -3.12677 -0.00003 0.00054 -0.00218 -0.00164 -3.12841 D61 1.05847 -0.00001 0.00098 -0.00255 -0.00157 1.05690 D62 -1.03622 -0.00004 0.00016 -0.00177 -0.00161 -1.03783 D63 1.79102 -0.00001 0.00082 -0.00258 -0.00175 1.78926 D64 -1.34463 0.00003 0.00345 -0.00434 -0.00089 -1.34553 D65 -2.32074 -0.00008 -0.00078 -0.00181 -0.00259 -2.32333 D66 0.82680 -0.00005 0.00184 -0.00357 -0.00173 0.82507 D67 -0.23637 -0.00001 0.00074 -0.00274 -0.00200 -0.23837 D68 2.91117 0.00003 0.00336 -0.00451 -0.00114 2.91002 D69 0.00191 -0.00011 -0.00011 -0.00094 -0.00105 0.00086 D70 3.12954 0.00002 0.00170 -0.00144 0.00025 3.12979 D71 -3.12952 -0.00020 -0.00353 0.00095 -0.00258 -3.13210 D72 -0.00190 -0.00008 -0.00172 0.00045 -0.00127 -0.00317 D73 -3.13274 -0.00001 -0.00174 0.00191 0.00017 -3.13257 D74 0.01610 -0.00006 -0.00237 0.00215 -0.00022 0.01588 D75 -0.00112 0.00010 0.00162 0.00006 0.00168 0.00056 D76 -3.13547 0.00005 0.00099 0.00030 0.00129 -3.13419 D77 3.13136 0.00014 0.00242 -0.00102 0.00140 3.13276 D78 -0.00742 0.00011 0.00202 -0.00094 0.00108 -0.00634 D79 0.00350 0.00001 0.00064 -0.00053 0.00011 0.00360 D80 -3.13529 -0.00001 0.00024 -0.00046 -0.00021 -3.13550 D81 0.00233 -0.00005 -0.00048 -0.00044 -0.00093 0.00141 D82 -3.13984 -0.00004 -0.00074 0.00018 -0.00056 -3.14040 D83 3.13652 0.00000 0.00015 -0.00067 -0.00052 3.13600 D84 -0.00565 0.00001 -0.00010 -0.00005 -0.00016 -0.00581 D85 0.00547 0.00000 -0.00007 0.00034 0.00027 0.00574 D86 3.13930 0.00001 -0.00025 0.00078 0.00053 3.13982 D87 -3.13557 -0.00000 -0.00040 0.00028 -0.00012 -3.13569 D88 -0.00174 0.00000 -0.00058 0.00072 0.00014 -0.00160 D89 -3.08940 -0.00004 0.00187 -0.00413 -0.00226 -3.09166 D90 0.05190 -0.00004 0.00211 -0.00428 -0.00217 0.04973 D91 0.05162 -0.00003 0.00221 -0.00407 -0.00186 0.04976 D92 -3.09027 -0.00003 0.00245 -0.00422 -0.00177 -3.09204 D93 3.14115 -0.00001 -0.00019 -0.00017 -0.00036 3.14080 D94 -0.00216 0.00004 0.00063 0.00011 0.00074 -0.00142 D95 -0.00327 0.00001 0.00021 -0.00024 -0.00003 -0.00330 D96 3.13661 0.00007 0.00103 0.00003 0.00106 3.13767 D97 3.13924 0.00003 0.00012 0.00064 0.00076 3.14000 D98 -0.00062 -0.00002 -0.00070 0.00036 -0.00034 -0.00097 D99 -0.00178 0.00003 0.00037 0.00003 0.00040 -0.00138 D100 3.14154 -0.00003 -0.00045 -0.00025 -0.00070 3.14084 D101 -3.14049 -0.00000 0.00017 -0.00019 -0.00002 -3.14051 D102 0.00562 -0.00000 0.00047 -0.00065 -0.00017 0.00545 D103 0.00139 -0.00000 -0.00007 -0.00004 -0.00011 0.00128 D104 -3.13568 -0.00001 0.00024 -0.00050 -0.00026 -3.13594 D105 3.14113 0.00000 -0.00021 0.00020 -0.00001 3.14112 D106 0.00064 0.00001 0.00013 -0.00005 0.00007 0.00071 D107 -0.00074 0.00000 0.00002 0.00005 0.00007 -0.00067 D108 -3.14124 0.00001 0.00036 -0.00020 0.00016 -3.14108 D109 -0.00112 0.00000 0.00006 0.00002 0.00008 -0.00105 D110 -3.14041 -0.00000 0.00009 -0.00013 -0.00004 -3.14045 D111 3.13601 0.00001 -0.00024 0.00047 0.00022 3.13623 D112 -0.00329 0.00000 -0.00021 0.00032 0.00011 -0.00318 D113 -0.00016 0.00000 0.00003 -0.00003 0.00000 -0.00016 D114 -3.14135 0.00000 0.00010 -0.00005 0.00005 -3.14130 D115 3.14032 -0.00000 -0.00032 0.00023 -0.00009 3.14023 D116 -0.00088 -0.00000 -0.00025 0.00021 -0.00004 -0.00092 D117 0.00020 -0.00000 -0.00001 0.00001 -0.00000 0.00019 D118 -3.14027 -0.00000 -0.00008 -0.00003 -0.00011 -3.14038 D119 3.13950 0.00000 -0.00004 0.00015 0.00011 3.13962 D120 -0.00097 -0.00000 -0.00011 0.00012 0.00001 -0.00096 D121 0.00044 -0.00000 -0.00004 -0.00000 -0.00004 0.00040 D122 3.14091 0.00000 0.00004 0.00003 0.00007 3.14098 D123 -3.14155 -0.00000 -0.00010 0.00002 -0.00009 3.14155 D124 -0.00108 0.00000 -0.00003 0.00005 0.00002 -0.00106 Item Value Threshold Converged? Maximum Force 0.000816 0.000002 NO RMS Force 0.000193 0.000001 NO Maximum Displacement 0.073630 0.000006 NO RMS Displacement 0.013560 0.000004 NO Predicted change in Energy=-2.009311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746898 -1.479084 2.590359 2 9 0 -3.551477 -1.021318 1.737924 3 9 0 -6.965458 -0.995680 -1.473739 4 8 0 -0.816337 0.365033 -1.223670 5 7 0 -2.224640 2.000001 0.834257 6 7 0 1.593300 -1.031029 0.201076 7 7 0 -2.002253 2.776198 -0.261015 8 7 0 -3.886352 3.437461 0.819346 9 7 0 8.774013 0.645764 -1.712627 10 6 0 -1.523414 -0.160452 -0.122430 11 6 0 -0.847023 -1.516797 0.241739 12 6 0 -1.406862 0.826737 1.061359 13 6 0 -2.991442 -0.397038 -0.481828 14 6 0 -0.757152 -2.427062 -0.978392 15 6 0 0.509091 -1.324575 0.855511 16 6 0 -3.939108 -0.814558 0.452476 17 6 0 -3.455489 -0.190871 -1.782991 18 6 0 2.679529 -0.903741 1.038564 19 6 0 -5.275514 -1.022331 0.154509 20 6 0 -4.786225 -0.387722 -2.136058 21 6 0 -3.355286 2.399752 1.446981 22 6 0 2.403463 -1.108578 2.371531 23 6 0 -5.675619 -0.801251 -1.155610 24 6 0 3.986819 -0.574570 0.467590 25 6 0 -3.027466 3.619120 -0.213075 26 6 0 5.138615 -0.490892 1.266187 27 6 0 4.105184 -0.334764 -0.910454 28 6 0 6.367481 -0.177555 0.713100 29 6 0 5.329954 -0.021087 -1.475073 30 6 0 6.474293 0.060760 -0.666922 31 6 0 7.737067 0.382177 -1.241359 32 1 0 -1.491001 -1.981974 0.996948 33 1 0 -0.361886 1.136394 1.155941 34 1 0 -1.728761 0.378971 2.002603 35 1 0 -0.107778 -1.982101 -1.733623 36 1 0 -1.745655 -2.584612 -1.417399 37 1 0 -0.346021 -3.399743 -0.699508 38 1 0 -1.057522 1.306189 -1.292008 39 1 0 -2.736733 0.127436 -2.530563 40 1 0 -5.975144 -1.341727 0.916682 41 1 0 -5.135413 -0.225816 -3.149117 42 1 0 -3.734538 1.915422 2.336424 43 1 0 3.074926 -1.068046 3.217447 44 1 0 -3.147082 4.397342 -0.953583 45 1 0 5.076030 -0.676866 2.334083 46 1 0 3.216168 -0.398608 -1.528353 47 1 0 7.251644 -0.116430 1.338766 48 1 0 5.411774 0.162938 -2.541226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.405930 0.000000 3 F 8.731037 4.687292 0.000000 4 O 4.515671 4.263097 6.302837 0.000000 5 N 4.900813 3.421327 6.064347 2.981862 0.000000 6 N 2.574068 5.369425 8.721158 3.128137 4.915763 7 N 5.813398 4.562563 6.350682 2.854263 1.360720 8 N 6.983975 4.564717 5.864458 4.799867 2.197226 9 N 9.352286 12.907485 15.826634 9.606909 11.370617 10 C 3.775226 2.883582 5.669169 1.410256 2.464655 11 C 2.838666 3.130199 6.375710 2.385298 3.823190 12 C 3.506185 2.910742 6.375415 2.404838 1.448063 13 C 4.958261 2.372902 4.139451 2.421191 2.840046 14 C 3.987081 4.142793 6.390405 2.803472 5.003808 15 C 1.757875 4.166392 7.835972 2.989068 4.304247 16 C 5.193341 1.358449 3.591922 3.735318 3.317665 17 C 6.200463 3.618798 3.614309 2.754450 3.628346 18 C 2.544436 6.271233 9.967241 4.352996 5.703011 19 C 6.512406 2.340835 2.346873 4.869128 4.347917 20 C 7.358365 4.115068 2.357400 4.142355 4.591918 21 C 5.760260 3.439020 5.752643 4.209361 1.346697 22 C 1.711540 5.989188 10.127957 5.046197 5.783235 23 C 7.465954 3.596242 1.342643 4.997747 4.869891 24 C 3.977611 7.657626 11.130969 5.178178 6.733876 25 C 6.935182 5.061092 6.196243 4.061955 2.088775 26 C 4.692242 8.719035 12.420571 6.511025 7.785154 27 C 4.984301 8.130788 11.104648 4.980882 6.968631 28 C 6.067046 10.007394 13.535836 7.460075 8.864591 29 C 6.297452 9.497559 12.333977 6.163537 8.154121 30 C 6.766392 10.366785 13.505329 7.318185 9.038010 31 C 8.185892 11.759130 14.768775 8.553440 10.303453 32 H 2.792856 2.391122 6.086604 3.300720 4.052261 33 H 3.182402 3.894600 7.420789 2.542454 2.078256 34 H 3.150669 2.313689 6.434098 3.352842 2.058802 35 H 4.436251 4.983353 6.933133 2.504225 5.189628 36 H 4.847385 3.957391 5.456576 3.098640 5.130113 37 H 3.963159 4.676850 7.084906 3.830075 5.919364 38 H 5.107490 4.562630 6.343133 0.973969 2.522804 39 H 6.398471 4.494822 4.501152 2.335025 3.884681 40 H 6.928630 2.579005 2.610476 5.840156 5.023965 41 H 8.313474 5.198543 2.597815 4.765592 5.412405 42 H 5.627648 3.002691 5.781928 4.857352 2.131537 43 H 2.445794 6.789726 11.082498 6.076114 6.570990 44 H 7.890184 6.063796 6.628366 4.665281 3.129619 45 H 4.410285 8.654936 12.633233 6.961548 7.919272 46 H 4.922248 7.540382 10.199264 4.115468 6.398253 47 H 6.762769 10.848298 14.519272 8.478809 9.722848 48 H 7.126743 10.002672 12.477090 6.369157 8.548889 6 7 8 9 10 6 N 0.000000 7 N 5.257044 0.000000 8 N 7.097623 2.270304 0.000000 9 N 7.618171 11.080336 13.209440 0.000000 10 C 3.252148 2.978658 4.406291 10.450632 0.000000 11 C 2.488534 4.474051 5.840876 10.052887 1.558781 12 C 3.632128 2.429725 3.608646 10.553576 1.545795 13 C 4.678479 3.331167 4.146963 11.875531 1.529786 14 C 2.977361 5.398038 6.885955 10.041139 2.541131 15 C 1.299987 4.936580 6.480603 8.876177 2.538233 16 C 5.542346 4.141740 4.268143 12.978585 2.567869 17 C 5.489323 3.637554 4.485822 12.258289 2.547803 18 C 1.377491 6.095076 7.874319 6.863873 4.423248 19 C 6.868977 5.031473 4.718213 14.270877 3.859764 20 C 6.824542 4.612664 4.916931 13.606155 3.840870 21 C 6.149068 2.211258 1.323932 12.656204 3.517592 22 C 2.318028 6.436779 7.914387 7.768009 4.747541 23 C 7.398012 5.205003 5.006856 14.532584 4.326534 24 C 2.451187 6.901268 8.843470 5.399980 5.557184 25 C 6.568629 1.328111 1.355204 12.262317 4.068852 26 C 3.741052 7.999889 9.853002 4.835436 6.813228 27 C 2.833698 6.884813 9.004807 4.837652 5.686166 28 C 4.876822 8.928942 10.872936 3.514740 7.935026 29 C 4.218061 7.941033 10.107731 3.516058 6.986968 30 C 5.076368 8.910118 10.997912 2.593153 8.019272 31 C 6.467120 10.077042 12.193652 1.169114 9.343605 32 H 3.324247 4.948136 5.927860 10.936970 2.138223 33 H 3.071196 2.718000 4.222566 9.588225 2.159905 34 H 4.033571 3.308393 3.925513 11.143715 2.202025 35 H 2.746137 5.329072 7.082861 9.262415 2.813960 36 H 4.022649 5.490114 6.771335 11.008447 2.757333 37 H 3.191054 6.409183 7.847816 10.028338 3.494607 38 H 3.836502 2.028889 4.123399 9.862665 1.932875 39 H 5.249103 3.564582 4.847657 11.551405 2.711849 40 H 7.608546 5.841929 5.216624 15.112942 4.721553 41 H 7.559613 5.212476 5.543325 14.010542 4.712923 42 H 6.451909 3.238585 2.154339 13.208735 3.904392 43 H 3.360816 7.256422 8.631910 7.728025 5.755279 44 H 7.298745 2.101998 2.147363 12.520503 4.909237 45 H 4.099336 8.292182 9.977295 5.639175 7.060722 46 H 2.454503 6.238386 8.406719 5.658118 4.949443 47 H 5.843602 9.826557 11.702773 3.494216 8.895992 48 H 4.850414 8.185126 10.414946 3.496333 7.352006 11 12 13 14 15 11 C 0.000000 12 C 2.545064 0.000000 13 C 2.525064 2.527834 0.000000 14 C 1.524918 3.894857 3.059350 0.000000 15 C 1.500903 2.888147 3.860380 2.486372 0.000000 16 C 3.177821 3.078451 1.394747 3.843487 4.495445 17 C 3.558330 3.650031 1.396735 3.595685 4.895393 18 C 3.667061 4.437755 5.893069 4.266075 2.218426 19 C 4.456864 4.382682 2.452121 4.865421 5.834758 20 C 4.737726 4.808168 2.440862 4.661816 6.153661 21 C 4.804514 2.533661 3.416829 5.994236 5.399431 22 C 3.907469 4.469963 6.144343 4.790602 2.435902 23 C 5.077395 5.078148 2.796815 5.183241 6.524501 24 C 4.929993 5.604286 7.044789 5.294134 3.578769 25 C 5.598110 3.471015 4.025301 6.503564 6.171648 26 C 6.158720 6.679922 8.316381 6.599012 4.721883 27 C 5.220067 5.968231 7.109832 5.293831 4.126772 28 C 7.352878 7.846674 9.437451 7.660407 5.971321 29 C 6.583284 7.248240 8.388892 6.564166 5.511028 30 C 7.544270 8.104707 9.478607 7.653762 6.310356 31 C 8.915844 9.439893 10.783551 8.950572 7.717092 32 H 1.096101 2.810709 2.636309 2.153742 2.110105 33 H 2.847902 1.093987 3.456626 4.172509 2.627780 34 H 2.733505 1.090896 2.892914 4.207633 3.037412 35 H 2.159871 4.170025 3.520644 1.090895 2.741621 36 H 2.168065 4.230405 2.685658 1.093018 3.440595 37 H 2.163892 4.699911 4.007727 1.092206 2.730498 38 H 3.219618 2.426984 2.701374 3.758422 3.739924 39 H 3.736330 3.893518 2.130085 3.585168 4.910112 40 H 5.175310 5.058890 3.427936 5.656562 6.484546 41 H 5.617368 5.721719 3.426420 5.359729 7.007477 42 H 4.950311 2.868641 3.720511 6.221735 5.540674 43 H 4.943470 5.322155 7.136926 5.842672 3.496864 44 H 6.457253 4.453940 4.820047 7.230828 7.027145 45 H 6.337660 6.775583 8.549372 6.932654 4.843824 46 H 4.570897 5.438795 6.295209 4.494926 3.724043 47 H 8.291737 8.714140 10.407407 8.651535 6.866963 48 H 7.052584 7.740351 8.669991 6.870677 6.147099 16 17 18 19 20 16 C 0.000000 17 C 2.370693 0.000000 18 C 6.645135 6.790273 0.000000 19 C 1.384895 2.785268 8.004894 0.000000 20 C 2.756865 1.390778 8.129083 2.426691 0.000000 21 C 3.414920 4.141749 6.891942 4.131394 4.759807 22 C 6.633056 7.240826 1.376580 7.993079 8.516431 23 C 2.366768 2.386451 8.639063 1.387578 1.386833 24 C 7.929575 7.784620 1.464026 9.278433 9.153153 25 C 4.575101 4.142930 7.388685 5.170291 4.779736 26 C 9.119865 9.123932 2.503869 10.486769 10.492300 27 C 8.173030 7.612215 2.480907 9.465959 8.975637 28 C 10.329544 10.135157 3.772832 11.686959 11.513776 29 C 9.500556 8.792478 3.757951 10.776547 10.144378 30 C 10.509908 9.995474 4.270735 11.828178 11.364803 31 C 11.858935 11.220297 5.694763 13.162384 12.578795 32 H 2.766322 3.846469 4.307858 3.994140 4.818285 33 H 4.134924 4.468706 3.664170 5.459551 5.721447 34 H 2.951786 4.199647 4.691242 4.237754 5.202348 35 H 4.563034 3.797119 4.076391 5.584952 4.959018 36 H 3.382419 2.964319 5.332855 4.167915 3.819406 37 H 4.573896 4.597780 4.290090 5.539072 5.554400 38 H 3.980495 2.869234 4.927566 5.030494 4.181505 39 H 3.351355 1.084801 6.567944 3.870010 2.149753 40 H 2.153796 3.867992 8.666606 1.082777 3.412166 41 H 3.840473 2.165563 8.892108 3.401177 1.083713 42 H 3.323236 4.635074 7.125474 3.970611 5.139417 43 H 7.543606 8.271647 2.220556 8.894578 9.535227 44 H 5.456026 4.672765 8.125241 5.927137 5.194408 45 H 9.210435 9.485426 2.733689 10.584155 10.831890 46 H 7.436040 6.679747 2.670619 8.679270 8.025442 47 H 11.247481 11.153189 4.649109 12.615578 12.532290 48 H 9.866952 8.906653 4.627943 11.085574 10.220889 21 22 23 24 25 21 C 0.000000 22 C 6.806347 0.000000 23 C 4.733270 8.820813 0.000000 24 C 7.981999 2.533214 9.800454 0.000000 25 C 2.085692 7.650249 5.238393 8.200643 0.000000 26 C 8.974122 3.014030 11.086437 1.404063 9.260955 27 C 8.288166 3.777045 9.794990 1.403754 8.185001 28 C 10.085301 4.396662 12.203170 2.425994 10.175342 29 C 9.477988 4.954124 11.037815 2.425757 9.202729 30 C 10.322795 5.212601 12.190252 2.806829 10.156344 31 C 11.590430 6.612311 13.465066 4.230866 11.287619 32 H 4.783055 4.221273 4.851664 5.680450 5.932717 33 H 3.262088 3.763604 6.110114 4.723608 3.891458 34 H 2.652895 4.407288 5.190850 5.994445 4.134541 35 H 6.313730 4.890978 5.720958 4.857182 6.496947 36 H 5.969880 5.809462 4.323601 6.360402 6.448234 37 H 6.877298 4.715970 5.946832 5.302568 7.529356 38 H 3.738671 5.588473 5.078064 5.663817 3.224039 39 H 4.622433 7.209706 3.374908 7.395126 4.200849 40 H 4.598211 8.507173 2.162458 10.001546 5.880065 41 H 5.584494 9.385706 2.144066 9.819232 5.277055 42 H 1.081442 6.842577 4.831398 8.325380 3.146821 43 H 7.517167 1.080778 9.786054 2.938841 8.424797 44 H 3.129924 8.495887 5.784435 8.810914 1.080875 45 H 9.018848 2.707469 11.304485 2.163478 9.518937 46 H 7.737406 4.046436 8.908701 2.146778 7.540230 47 H 10.901828 5.055277 13.183514 3.409974 11.046387 48 H 9.887895 5.899310 11.215163 3.409895 9.412027 26 27 28 29 30 26 C 0.000000 27 C 2.414565 0.000000 28 C 1.383545 2.789020 0.000000 29 C 2.787801 1.384648 2.426736 0.000000 30 C 2.413559 2.414213 1.404516 1.403324 0.000000 31 C 3.715103 3.716729 2.451321 2.451823 1.424038 32 H 6.800560 6.137489 8.067976 7.515410 8.389704 33 H 5.737223 5.137024 6.870732 6.376445 7.156338 34 H 6.961309 6.559744 8.217158 7.879070 8.632365 35 H 6.224726 4.597867 7.153449 5.786308 6.973865 36 H 7.679745 6.288969 8.726737 7.525904 8.667685 37 H 6.512035 5.408495 7.579517 6.650828 7.648060 38 H 6.940171 5.430639 7.832792 6.526486 7.659638 39 H 8.764631 7.046291 9.669596 8.136803 9.397904 40 H 11.151758 10.293951 12.399078 11.630556 12.627876 41 H 11.185742 9.508529 12.134069 10.600389 11.875550 42 H 9.255733 8.778769 10.443492 10.022105 10.801855 43 H 2.898161 4.317257 4.231507 5.310464 5.283771 44 H 9.872943 8.659680 10.688051 9.573642 10.557414 45 H 1.085774 3.403909 2.131841 3.873525 3.391941 46 H 3.393195 1.084539 3.873468 2.147895 3.401243 47 H 2.147180 3.873870 1.084868 3.408764 2.158346 48 H 3.872790 2.148092 3.408804 1.085007 2.156942 31 32 33 34 35 31 C 0.000000 32 H 9.785523 0.000000 33 H 8.479914 3.320300 0.000000 34 H 10.006258 2.577195 1.777322 0.000000 35 H 8.208150 3.060935 4.259009 4.707614 0.000000 36 H 9.937548 2.501418 4.731044 4.525431 1.773600 37 H 8.940517 2.489781 4.900967 4.846860 1.770837 38 H 8.843142 4.029794 2.550528 3.487802 3.451070 39 H 10.555919 4.294740 4.499800 4.650685 3.463620 40 H 13.987628 4.530331 6.140602 4.708694 6.469944 41 H 13.027277 5.792727 6.570822 6.205745 5.510469 42 H 12.114004 4.692264 3.657212 2.548579 6.701443 43 H 6.612085 5.158834 4.573953 5.161891 5.956358 44 H 11.604701 6.873344 4.779246 5.186326 7.109369 45 H 4.581100 6.827673 5.852082 6.894190 6.717272 46 H 4.596794 5.571502 4.729074 6.125734 3.687575 47 H 2.672320 8.946001 7.718085 9.018524 8.190324 48 H 2.672958 8.047833 6.924725 8.466422 5.976527 36 37 38 39 40 36 H 0.000000 37 H 1.771660 0.000000 38 H 3.953174 4.796153 0.000000 39 H 3.094604 4.637807 2.396503 0.000000 40 H 4.988113 6.207618 6.006062 4.952700 0.000000 41 H 4.478083 6.246012 4.735513 2.502211 4.298968 42 H 6.188468 6.996420 4.550066 5.280157 4.200595 43 H 6.857097 5.699318 6.561197 8.261003 9.341958 44 H 7.136302 8.288850 3.746468 4.570268 6.665789 45 H 8.015516 6.783463 7.396046 9.238558 11.161519 46 H 5.423156 4.731066 4.607236 6.059553 9.557610 47 H 9.728297 8.524038 8.831028 10.714423 13.290125 48 H 7.748601 7.016895 6.687253 8.148592 11.995126 41 42 43 44 45 41 H 0.000000 42 H 6.052975 0.000000 43 H 10.423635 7.486393 0.000000 44 H 5.490666 4.162833 9.272613 0.000000 45 H 11.599245 9.184011 2.222110 10.206660 0.000000 46 H 8.509151 8.282726 4.794864 7.988896 4.295920 47 H 13.175441 11.216949 4.677606 11.565575 2.457243 48 H 10.571841 10.512739 6.335495 9.680125 4.958491 46 47 48 46 H 0.000000 47 H 4.958333 0.000000 48 H 2.482323 4.303197 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2930361 0.0608981 0.0595028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0101607744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000070 -0.002039 0.000355 Rot= 1.000000 -0.000012 -0.000016 -0.000075 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2242 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3116 592. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28191738 A.U. after 10 cycles NFock= 10 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 -0.000138249 -0.000022514 -0.000042586 2 9 0.000061465 0.000022407 0.000025383 3 9 0.000082222 0.000014170 0.000029498 4 8 0.000034176 -0.000203124 0.000021234 5 7 -0.000058507 -0.000147633 0.000035795 6 7 0.000031816 -0.000009757 0.000114431 7 7 -0.000074518 0.000151509 0.000167356 8 7 0.000099634 -0.000068638 -0.000092908 9 7 -0.000124500 -0.000028623 0.000060645 10 6 0.000079811 -0.000077243 -0.000081394 11 6 0.000030992 0.000107601 -0.000151978 12 6 -0.000011016 0.000072292 -0.000080387 13 6 0.000034523 0.000021040 -0.000097055 14 6 0.000012977 0.000068005 -0.000021272 15 6 0.000174350 -0.000122021 0.000058405 16 6 0.000011664 0.000036172 0.000027568 17 6 0.000085132 -0.000034689 0.000134068 18 6 -0.000062297 0.000062604 -0.000109360 19 6 0.000002538 0.000015966 -0.000071018 20 6 -0.000048804 -0.000037017 0.000050447 21 6 0.000134929 0.000238946 -0.000108367 22 6 0.000028841 -0.000026947 0.000006647 23 6 -0.000110253 -0.000000624 -0.000078780 24 6 0.000041931 0.000001855 -0.000068329 25 6 -0.000212534 -0.000000026 0.000068546 26 6 -0.000055416 0.000040184 -0.000171342 27 6 -0.000069062 -0.000065343 0.000134760 28 6 -0.000156501 -0.000012249 -0.000139936 29 6 0.000069943 -0.000020029 0.000237837 30 6 0.000012523 0.000000205 0.000013789 31 6 0.000284041 0.000073382 -0.000114863 32 1 -0.000041751 -0.000089150 0.000088216 33 1 0.000005036 -0.000034265 -0.000019012 34 1 -0.000045783 0.000000635 0.000044748 35 1 -0.000037191 0.000027162 0.000090035 36 1 -0.000078253 0.000019644 -0.000024850 37 1 0.000000078 -0.000023242 0.000009204 38 1 0.000036384 0.000115825 -0.000023995 39 1 0.000058878 -0.000000273 0.000007127 40 1 0.000002935 0.000001701 -0.000021169 41 1 -0.000008859 0.000006518 0.000025004 42 1 -0.000041747 -0.000102384 0.000020564 43 1 0.000001094 -0.000012247 -0.000017434 44 1 -0.000018565 0.000033559 -0.000000019 45 1 -0.000028776 -0.000009913 0.000066929 46 1 -0.000085627 -0.000008186 0.000031351 47 1 0.000047077 0.000013381 -0.000034607 48 1 0.000043221 0.000011375 0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284041 RMS 0.000080549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411327 RMS 0.000077431 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= -1.10D-05 DEPred=-2.01D-05 R= 5.50D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 4.2426D-01 1.3752D-01 Trust test= 5.50D-01 RLast= 4.58D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00248 0.00328 0.00448 0.00710 0.00744 Eigenvalues --- 0.01086 0.01156 0.01264 0.01435 0.01627 Eigenvalues --- 0.01674 0.01713 0.01758 0.01759 0.01801 Eigenvalues --- 0.01955 0.02044 0.02045 0.02121 0.02128 Eigenvalues --- 0.02144 0.02154 0.02171 0.02173 0.02188 Eigenvalues --- 0.02209 0.02215 0.02229 0.02234 0.02246 Eigenvalues --- 0.02258 0.02260 0.02271 0.02342 0.02398 Eigenvalues --- 0.02458 0.02518 0.02583 0.03878 0.04462 Eigenvalues --- 0.04870 0.05385 0.05608 0.05655 0.05699 Eigenvalues --- 0.06037 0.06473 0.07314 0.09231 0.12690 Eigenvalues --- 0.14731 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16028 0.16121 0.16887 Eigenvalues --- 0.17050 0.18501 0.19505 0.21821 0.22166 Eigenvalues --- 0.22253 0.22545 0.23190 0.23612 0.23790 Eigenvalues --- 0.23944 0.24148 0.24625 0.24845 0.24984 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25429 Eigenvalues --- 0.26035 0.26516 0.28304 0.28900 0.29531 Eigenvalues --- 0.30050 0.31892 0.32492 0.33441 0.34205 Eigenvalues --- 0.34322 0.34493 0.34551 0.34805 0.34997 Eigenvalues --- 0.35232 0.35344 0.35379 0.35420 0.35479 Eigenvalues --- 0.35544 0.35661 0.35801 0.35895 0.35923 Eigenvalues --- 0.36471 0.38951 0.41404 0.41810 0.42206 Eigenvalues --- 0.42827 0.42977 0.44086 0.45068 0.45346 Eigenvalues --- 0.46300 0.46681 0.46897 0.47066 0.47232 Eigenvalues --- 0.47594 0.47989 0.48312 0.48883 0.50812 Eigenvalues --- 0.52467 0.52808 0.54318 0.55618 0.58016 Eigenvalues --- 0.60752 0.64111 1.22235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.33319894D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36218 0.63713 0.02105 -0.02037 Iteration 1 RMS(Cart)= 0.01363228 RMS(Int)= 0.00002808 Iteration 2 RMS(Cart)= 0.00006093 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32190 -0.00007 0.00030 -0.00085 -0.00056 3.32135 R2 3.23434 0.00010 0.00005 -0.00003 0.00002 3.23436 R3 2.56710 0.00004 0.00006 -0.00019 -0.00013 2.56697 R4 2.53723 -0.00009 -0.00016 0.00042 0.00026 2.53749 R5 2.66500 0.00001 0.00020 -0.00016 0.00005 2.66504 R6 1.84053 0.00010 0.00008 -0.00005 0.00004 1.84057 R7 2.57139 0.00003 0.00046 -0.00072 -0.00027 2.57112 R8 2.73644 0.00018 0.00001 0.00033 0.00034 2.73678 R9 2.54489 -0.00004 -0.00013 0.00003 -0.00010 2.54479 R10 2.45662 -0.00011 -0.00005 0.00014 0.00010 2.45671 R11 2.60308 -0.00018 0.00025 -0.00056 -0.00031 2.60278 R12 2.50977 0.00009 -0.00011 0.00024 0.00013 2.50990 R13 2.50187 -0.00007 0.00027 -0.00034 -0.00007 2.50180 R14 2.56096 -0.00020 0.00011 -0.00031 -0.00020 2.56077 R15 2.20931 -0.00014 0.00001 -0.00006 -0.00004 2.20926 R16 2.94567 -0.00002 0.00079 -0.00149 -0.00070 2.94497 R17 2.92113 0.00009 0.00009 0.00006 0.00015 2.92128 R18 2.89088 -0.00018 -0.00003 -0.00028 -0.00032 2.89056 R19 2.88168 -0.00011 0.00015 -0.00049 -0.00033 2.88135 R20 2.83630 0.00000 0.00015 -0.00020 -0.00005 2.83625 R21 2.07133 0.00012 -0.00011 0.00034 0.00023 2.07156 R22 2.06733 -0.00001 -0.00001 -0.00003 -0.00003 2.06730 R23 2.06149 0.00005 0.00003 -0.00002 0.00000 2.06150 R24 2.63569 -0.00006 -0.00021 0.00036 0.00015 2.63584 R25 2.63945 -0.00018 0.00023 -0.00062 -0.00039 2.63906 R26 2.06149 -0.00008 -0.00003 -0.00005 -0.00009 2.06141 R27 2.06550 0.00008 -0.00003 0.00016 0.00014 2.06564 R28 2.06397 0.00003 -0.00004 0.00010 0.00006 2.06403 R29 2.61707 0.00003 -0.00008 0.00021 0.00012 2.61719 R30 2.62819 0.00006 -0.00008 0.00024 0.00016 2.62835 R31 2.04998 0.00003 -0.00004 0.00012 0.00007 2.05005 R32 2.60136 0.00004 -0.00012 0.00026 0.00014 2.60150 R33 2.76661 -0.00002 0.00011 -0.00022 -0.00011 2.76650 R34 2.62214 -0.00002 0.00014 -0.00029 -0.00015 2.62199 R35 2.04615 -0.00002 0.00003 -0.00008 -0.00005 2.04610 R36 2.62073 -0.00005 0.00015 -0.00034 -0.00019 2.62054 R37 2.04792 -0.00002 0.00006 -0.00015 -0.00009 2.04783 R38 2.04363 0.00007 0.00002 0.00004 0.00007 2.04369 R39 2.04237 -0.00001 0.00005 -0.00012 -0.00007 2.04231 R40 2.65329 -0.00011 0.00006 -0.00017 -0.00011 2.65319 R41 2.65271 -0.00021 0.00037 -0.00087 -0.00050 2.65221 R42 2.04256 0.00003 0.00009 -0.00012 -0.00002 2.04253 R43 2.61452 0.00005 -0.00014 0.00029 0.00015 2.61467 R44 2.05182 0.00007 -0.00002 0.00009 0.00007 2.05188 R45 2.61660 0.00011 -0.00019 0.00047 0.00028 2.61688 R46 2.04948 0.00005 -0.00010 0.00024 0.00014 2.04962 R47 2.65415 -0.00013 0.00019 -0.00045 -0.00026 2.65389 R48 2.05010 0.00002 0.00002 -0.00004 -0.00001 2.05009 R49 2.65190 -0.00009 0.00009 -0.00022 -0.00014 2.65176 R50 2.05037 0.00001 0.00006 -0.00012 -0.00006 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Maximum Force 0.000411 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.088467 0.000006 NO RMS Displacement 0.013629 0.000004 NO Predicted change in Energy=-6.676139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750418 -1.469702 2.595169 2 9 0 -3.555577 -1.015334 1.733454 3 9 0 -6.955752 -0.988292 -1.492786 4 8 0 -0.807635 0.368417 -1.218260 5 7 0 -2.236682 1.998951 0.840763 6 7 0 1.596114 -1.030759 0.203888 7 7 0 -2.027765 2.777500 -0.255317 8 7 0 -3.914461 3.418338 0.833981 9 7 0 8.776399 0.629104 -1.724502 10 6 0 -1.519119 -0.155231 -0.118955 11 6 0 -0.844958 -1.511515 0.247981 12 6 0 -1.406281 0.833604 1.063923 13 6 0 -2.985645 -0.391397 -0.484002 14 6 0 -0.757752 -2.424000 -0.970464 15 6 0 0.511996 -1.320585 0.860231 16 6 0 -3.937543 -0.808148 0.446452 17 6 0 -3.443776 -0.186124 -1.787181 18 6 0 2.682885 -0.902077 1.040193 19 6 0 -5.272815 -1.015245 0.142689 20 6 0 -4.773210 -0.382105 -2.145925 21 6 0 -3.368518 2.386741 1.458839 22 6 0 2.407352 -1.102164 2.374068 23 6 0 -5.667069 -0.794349 -1.169149 24 6 0 3.989992 -0.576661 0.466801 25 6 0 -3.062216 3.608857 -0.202202 26 6 0 5.142435 -0.488306 1.263859 27 6 0 4.107501 -0.345263 -0.912486 28 6 0 6.371052 -0.178712 0.707919 29 6 0 5.332094 -0.035347 -1.479919 30 6 0 6.477190 0.051136 -0.673451 31 6 0 7.739737 0.368781 -1.250857 32 1 0 -1.489315 -1.974363 1.004473 33 1 0 -0.363817 1.152851 1.154014 34 1 0 -1.720143 0.383272 2.006658 35 1 0 -0.108459 -1.981350 -1.727057 36 1 0 -1.747060 -2.580531 -1.408200 37 1 0 -0.347953 -3.396919 -0.690321 38 1 0 -1.048682 1.309473 -1.288706 39 1 0 -2.721581 0.130948 -2.532014 40 1 0 -5.975901 -1.334100 0.901865 41 1 0 -5.117783 -0.220525 -3.160566 42 1 0 -3.738857 1.897623 2.349459 43 1 0 3.079263 -1.059691 3.219490 44 1 0 -3.193897 4.385738 -0.942053 45 1 0 5.080598 -0.667476 2.332997 46 1 0 3.217898 -0.412546 -1.529301 47 1 0 7.255724 -0.113891 1.332479 48 1 0 5.413173 0.142191 -2.547193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414815 0.000000 3 F 8.736601 4.687275 0.000000 4 O 4.510927 4.263633 6.302012 0.000000 5 N 4.902271 3.409149 6.052991 2.990049 0.000000 6 N 2.574121 5.373986 8.718653 3.123813 4.926974 7 N 5.820851 4.546978 6.324364 2.866995 1.360579 8 N 6.982536 4.538204 5.837952 4.813115 2.197645 9 N 9.353124 12.912756 15.816771 9.600936 11.390568 10 C 3.774269 2.884156 5.669072 1.410280 2.465047 11 C 2.838357 3.130540 6.375408 2.384408 3.822521 12 C 3.507319 2.913128 6.375946 2.404816 1.448240 13 C 4.960061 2.373022 4.139526 2.420781 2.833675 14 C 3.987355 4.138036 6.383516 2.803834 5.003027 15 C 1.757581 4.171432 7.836732 2.985680 4.309865 16 C 5.199194 1.358381 3.592030 3.735224 3.305786 17 C 6.200308 3.618696 3.614432 2.753257 3.624599 18 C 2.544520 6.277886 9.966280 4.347241 5.714707 19 C 6.519243 2.340821 2.346866 4.868730 4.334834 20 C 7.360117 4.114997 2.357443 4.141211 4.585162 21 C 5.755783 3.418263 5.742055 4.218840 1.346644 22 C 1.711549 5.997870 10.130807 5.040197 5.790941 23 C 7.470631 3.596156 1.342780 4.996852 4.858994 24 C 3.977727 7.663710 11.127386 5.172024 6.748711 25 C 6.939252 5.037193 6.161088 4.076267 2.088319 26 C 4.693116 8.726608 12.418341 6.503709 7.798515 27 C 4.983775 8.134664 11.097108 4.976083 6.986980 28 C 6.067940 10.014471 13.531527 7.452723 8.879919 29 C 6.297258 9.501412 12.324748 6.158552 8.173757 30 C 6.767033 10.372413 13.497986 7.312056 9.056401 31 C 8.186728 11.764608 14.759999 8.547434 10.322851 32 H 2.793099 2.391775 6.090203 3.300583 4.046305 33 H 3.193154 3.901808 7.419140 2.537715 2.078854 34 H 3.143808 2.323695 6.445068 3.351566 2.058287 35 H 4.436338 4.979050 6.922894 2.503823 5.192863 36 H 4.847505 3.948489 5.447279 3.100789 5.125351 37 H 3.964219 4.672845 7.078731 3.829854 5.918355 38 H 5.103436 4.563189 6.341517 0.973988 2.534041 39 H 6.395691 4.494856 4.501211 2.333565 3.885896 40 H 6.937510 2.578977 2.610372 5.839903 5.009463 41 H 8.314128 5.198427 2.597899 4.764114 5.407167 42 H 5.617192 2.983014 5.782713 4.864068 2.131422 43 H 2.445691 6.799365 11.086576 6.069687 6.578215 44 H 7.896566 6.038272 6.582937 4.680748 3.129129 45 H 4.411662 8.663946 12.633814 6.953833 7.929639 46 H 4.921107 7.542472 10.189993 4.112368 6.417551 47 H 6.763994 10.856224 14.515948 8.470930 9.737128 48 H 7.126245 10.005113 12.465154 6.365194 8.570070 6 7 8 9 10 6 N 0.000000 7 N 5.276950 0.000000 8 N 7.110408 2.270872 0.000000 9 N 7.617765 11.113239 13.243247 0.000000 10 C 3.251992 2.979636 4.406375 10.449434 0.000000 11 C 2.488354 4.477499 5.836839 10.052038 1.558410 12 C 3.637291 2.430097 3.608973 10.559551 1.545875 13 C 4.677017 3.318394 4.136889 11.871224 1.529618 14 C 2.976727 5.401849 6.881406 10.039425 2.540091 15 C 1.300037 4.948651 6.484720 8.875951 2.538166 16 C 5.543442 4.122694 4.244278 12.977791 2.568026 17 C 5.484364 3.624192 4.481538 12.247498 2.547201 18 C 1.377330 6.116197 7.888820 6.864326 4.422470 19 C 6.869219 5.007362 4.688247 14.267821 3.859833 20 C 6.819873 4.592927 4.905166 13.593825 3.840468 21 C 6.156441 2.211027 1.323893 12.677617 3.517290 22 C 2.317950 6.452576 7.922886 7.769191 4.746475 23 C 7.395603 5.180514 4.983060 14.524063 4.326299 24 C 2.450711 6.927139 8.864266 5.400498 5.556170 25 C 6.587182 1.328180 1.355100 12.302403 4.068960 26 C 3.740881 8.024036 9.872893 4.835763 6.811712 27 C 2.832536 6.915563 9.031429 4.838117 5.685478 28 C 4.876481 8.955845 10.897084 3.514958 7.933415 29 C 4.217060 7.973662 10.138088 3.516327 6.986109 30 C 5.075936 8.941038 11.027094 2.593284 8.018168 31 C 6.466769 10.109259 12.225656 1.169093 9.342495 32 H 3.324333 4.945423 5.915372 10.936646 2.138275 33 H 3.084189 2.719268 4.223970 9.597069 2.160150 34 H 4.030759 3.308095 3.924516 11.142683 2.201960 35 H 2.745494 5.338203 7.085280 9.260410 2.812590 36 H 4.022118 5.487845 6.761023 11.006589 2.756119 37 H 3.190254 6.413614 7.841632 10.026575 3.493799 38 H 3.833988 2.044897 4.143163 9.858248 1.932611 39 H 5.241871 3.559350 4.853845 11.537061 2.711212 40 H 7.610164 5.816537 5.180715 15.112324 4.721727 41 H 7.553306 5.193923 5.535857 13.994015 4.712329 42 H 6.452969 3.238345 2.154085 13.222630 3.903141 43 H 3.360718 7.271868 8.640345 7.729971 5.753988 44 H 7.320917 2.101880 2.146945 12.570303 4.909458 45 H 4.099599 8.312404 9.992597 5.639447 7.059088 46 H 2.452818 6.270280 8.433938 5.658629 4.949204 47 H 5.843420 9.852127 11.725961 3.494228 8.894169 48 H 4.849144 8.219800 10.448456 3.496455 7.351291 11 12 13 14 15 11 C 0.000000 12 C 2.545669 0.000000 13 C 2.524481 2.528061 0.000000 14 C 1.524743 3.895036 3.054772 0.000000 15 C 1.500877 2.891680 3.860550 2.486208 0.000000 16 C 3.177766 3.079596 1.394825 3.837929 4.498022 17 C 3.557021 3.649661 1.396530 3.590242 4.893253 18 C 3.666701 4.442346 5.892046 4.265791 2.218174 19 C 4.456824 4.383720 2.452157 4.858960 5.837135 20 C 4.736826 4.808044 2.440792 4.655637 6.152328 21 C 4.799056 2.533489 3.411638 5.988392 5.400091 22 C 3.907089 4.472972 6.144768 4.790724 2.435526 23 C 5.076941 5.078499 2.796753 5.176547 6.525041 24 C 4.929359 5.609382 7.042575 5.293342 3.578361 25 C 5.597955 3.470910 4.010898 6.503548 6.180870 26 C 6.158559 6.683794 8.314451 6.599342 4.721924 27 C 5.218590 5.974757 7.106226 5.291049 4.125704 28 C 7.352463 7.851016 9.434707 7.660165 5.971232 29 C 6.581845 7.254785 8.384712 6.561358 5.510125 30 C 7.543525 8.110477 9.475071 7.652378 6.310098 31 C 8.915101 9.445841 10.779599 8.949053 7.716922 32 H 1.096222 2.809824 2.638247 2.153540 2.110326 33 H 2.855038 1.093968 3.455688 4.178810 2.640311 34 H 2.729307 1.090897 2.899137 4.203598 3.033129 35 H 2.159618 4.171077 3.514447 1.090849 2.741466 36 H 2.167837 4.228930 2.679654 1.093090 3.440434 37 H 2.163832 4.700506 4.004141 1.092239 2.730364 38 H 3.218833 2.426766 2.700431 3.758289 3.737761 39 H 3.734671 3.892879 2.130007 3.580897 4.906149 40 H 5.175482 5.060299 3.427965 5.650007 6.488045 41 H 5.616216 5.721254 3.426252 5.353664 7.005095 42 H 4.940960 2.868039 3.719602 6.211707 5.535740 43 H 4.943028 5.324579 7.137617 5.842922 3.496430 44 H 6.458428 4.453894 4.803561 7.232437 7.038750 45 H 6.338132 6.778155 8.548449 6.934303 4.844348 46 H 4.568727 5.446167 6.291029 4.490438 3.722406 47 H 8.291595 8.717810 10.404915 8.651933 6.867095 48 H 7.050670 7.747462 8.664965 6.866711 6.145876 16 17 18 19 20 16 C 0.000000 17 C 2.370619 0.000000 18 C 6.647663 6.785470 0.000000 19 C 1.384959 2.785179 8.006965 0.000000 20 C 2.756859 1.390864 8.124967 2.426566 0.000000 21 C 3.399417 4.142698 6.900077 4.114864 4.757520 22 C 6.637759 7.238150 1.376655 7.998224 8.515240 23 C 2.366773 2.386406 8.637970 1.387497 1.386730 24 C 7.930940 7.777780 1.463967 9.278847 9.146470 25 C 4.549383 4.130330 7.409335 5.136926 4.757451 26 C 9.122306 9.117191 2.504120 10.488666 10.486083 27 C 8.172130 7.603433 2.480428 9.463224 8.966034 28 C 10.331103 10.127015 3.773094 11.687554 11.505668 29 C 9.499173 8.782541 3.757723 10.772982 10.133162 30 C 10.509958 9.986102 4.271058 11.826490 11.354619 31 C 11.858536 11.210108 5.695238 13.159939 12.567371 32 H 2.768622 3.848512 4.307938 3.997181 4.821231 33 H 4.137352 4.464261 3.676694 5.460923 5.717380 34 H 2.961519 4.205751 4.687519 4.248731 5.210660 35 H 4.556580 3.788243 4.076040 5.576726 4.949034 36 H 3.373320 2.958995 5.332566 4.157683 3.812467 37 H 4.569370 4.593084 4.290093 5.533583 5.548944 38 H 3.980026 2.867361 4.923344 5.029562 4.179518 39 H 3.351377 1.084840 6.560187 3.869960 2.149761 40 H 2.153817 3.867877 8.670661 1.082750 3.412006 41 H 3.840422 2.165565 8.886018 3.401044 1.083667 42 H 3.313927 4.641214 7.126800 3.963289 5.145438 43 H 7.549078 8.269214 2.220652 8.900893 9.534576 44 H 5.427468 4.656029 8.150267 5.888054 5.164868 45 H 9.214429 9.480111 2.734119 10.588274 10.827729 46 H 7.433736 6.670507 2.669865 8.674733 8.014921 47 H 11.249723 11.145259 4.649465 12.617144 12.524636 48 H 9.864124 8.895558 4.627559 11.079958 10.207757 21 22 23 24 25 21 C 0.000000 22 C 6.809609 0.000000 23 C 4.723239 8.823005 0.000000 24 C 7.994595 2.533490 9.797068 0.000000 25 C 2.084813 7.664663 5.206579 8.227986 0.000000 26 C 8.985557 3.014973 11.084158 1.404006 9.287216 27 C 8.305293 3.776883 9.788247 1.403491 8.218540 28 C 10.099736 4.397697 12.199129 2.426097 10.205907 29 C 9.497550 4.954334 11.029698 2.425691 9.239979 30 C 10.341164 5.213545 12.183742 2.807215 10.192139 31 C 11.610682 6.613478 13.457414 4.231406 11.326073 32 H 4.770438 4.221438 4.854966 5.680270 5.924730 33 H 3.262457 3.775316 6.108449 4.734884 3.892639 34 H 2.651628 4.402014 5.201035 5.991516 4.133355 35 H 6.313330 4.890961 5.711250 4.856281 6.503866 36 H 5.960104 5.809498 4.314402 6.359630 6.441474 37 H 6.869747 4.716789 5.941013 5.301939 7.529035 38 H 3.753818 5.583555 5.076402 5.659288 3.243759 39 H 4.629691 7.203899 3.374830 7.385040 4.199988 40 H 4.577480 8.514700 2.162361 10.004100 5.843059 41 H 5.585398 9.382810 2.143999 9.810005 5.257512 42 H 1.081476 6.839241 4.831699 8.330762 3.145972 43 H 7.520084 1.080743 9.789223 2.939395 8.439258 44 H 3.129020 8.513973 5.744689 8.844125 1.080863 45 H 9.026624 2.708668 11.304577 2.163413 9.540423 46 H 7.755376 4.045844 8.900456 2.146506 7.574477 47 H 10.915294 5.056511 13.180279 3.410067 11.075828 48 H 9.909813 5.899338 11.204815 3.409744 9.452458 26 27 28 29 30 26 C 0.000000 27 C 2.414130 0.000000 28 C 1.383625 2.788747 0.000000 29 C 2.787375 1.384794 2.426236 0.000000 30 C 2.413657 2.414476 1.404378 1.403251 0.000000 31 C 3.715423 3.717188 2.451499 2.452047 1.424191 32 H 6.801158 6.136208 8.068313 7.514226 8.389474 33 H 5.746675 5.148539 6.879719 6.386925 7.166085 34 H 6.957469 6.558475 8.214012 7.878166 8.630734 35 H 6.224681 4.595066 7.152809 5.783392 6.972220 36 H 7.680003 6.286338 8.726422 7.523133 8.666246 37 H 6.513310 5.404909 7.580037 6.647297 7.646695 38 H 6.933796 5.428252 7.826472 6.523757 7.655109 39 H 8.754135 7.034629 9.657589 8.123806 9.384988 40 H 11.156335 10.292943 12.402411 11.628860 12.628538 41 H 11.176731 9.496068 12.122717 10.585783 11.861827 42 H 9.260051 8.788411 10.450650 10.034075 10.812729 43 H 2.899595 4.317511 4.233201 5.311212 5.285342 44 H 9.905392 8.700211 10.725898 9.619138 10.601455 45 H 1.085809 3.403512 2.131910 3.873133 3.391991 46 H 3.392835 1.084612 3.873269 2.148148 3.401538 47 H 2.147297 3.873591 1.084860 3.408241 2.158033 48 H 3.872330 2.148175 3.408264 1.084974 2.156694 31 32 33 34 35 31 C 0.000000 32 H 9.785307 0.000000 33 H 8.489155 3.326947 0.000000 34 H 10.005045 2.572178 1.777322 0.000000 35 H 8.206343 3.060730 4.264855 4.704210 0.000000 36 H 9.935921 2.500973 4.734601 4.521738 1.773612 37 H 8.938984 2.489718 4.909402 4.842153 1.770879 38 H 8.838701 4.029442 2.541741 3.488285 3.450462 39 H 10.542158 4.296226 4.493343 4.654685 3.455165 40 H 13.987592 4.533203 6.143614 4.720319 6.461968 41 H 13.011921 5.795626 6.565208 6.213593 5.499889 42 H 12.126737 4.675650 3.657139 2.546758 6.696581 43 H 6.613966 5.158956 4.584358 5.156297 5.956455 44 H 11.652281 6.866255 4.780628 5.185228 7.118706 45 H 4.581359 6.829105 5.860482 6.889168 6.718379 46 H 4.597285 5.569303 4.741237 6.125405 3.683057 47 H 2.672240 8.946767 7.726182 9.014869 8.190199 48 H 2.672963 8.046022 6.934983 8.466397 5.972476 36 37 38 39 40 36 H 0.000000 37 H 1.771818 0.000000 38 H 3.954003 4.795749 0.000000 39 H 3.092696 4.633766 2.394436 0.000000 40 H 4.977257 6.201941 6.005378 4.952625 0.000000 41 H 4.472381 6.240422 4.733110 2.502079 4.298808 42 H 6.175850 6.983600 4.562807 5.290064 4.188547 43 H 6.857250 5.700445 6.555662 8.255132 9.351079 44 H 7.130185 8.290507 3.766367 4.566650 6.622396 45 H 8.017060 6.786714 7.388717 9.229291 11.168648 46 H 5.419007 4.725004 4.607270 6.047994 9.554359 47 H 9.728605 8.525603 8.823817 10.702377 13.294745 48 H 7.744641 7.011693 6.685949 8.134776 11.991099 41 42 43 44 45 41 H 0.000000 42 H 6.062043 0.000000 43 H 10.421175 7.482608 0.000000 44 H 5.462673 4.161941 9.291054 0.000000 45 H 11.592497 9.184922 2.223746 10.233679 0.000000 46 H 8.495968 8.293256 4.794688 8.029913 4.295578 47 H 13.164441 11.223246 4.679549 11.602359 2.457370 48 H 10.555038 10.527032 6.336110 9.729637 4.958066 46 47 48 46 H 0.000000 47 H 4.958127 0.000000 48 H 2.482553 4.302607 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935246 0.0608095 0.0595087 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3622654291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000306 0.000404 -0.000816 Rot= 1.000000 -0.000130 0.000055 0.000064 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1356 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1278 577. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28191726 A.U. after 10 cycles NFock= 10 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 -0.000071953 0.000013141 -0.000023693 2 9 0.000187905 0.000184810 0.000061687 3 9 0.000164705 0.000040720 0.000049377 4 8 0.000010448 0.000433941 -0.000059817 5 7 0.000152434 -0.000042730 0.000129349 6 7 -0.000094662 -0.000041476 0.000165872 7 7 -0.000025873 -0.000036709 0.000097272 8 7 0.000340202 -0.000237167 -0.000099088 9 7 -0.000094702 -0.000015134 0.000046970 10 6 0.000063958 -0.000062099 -0.000011085 11 6 0.000024258 -0.000051658 -0.000067612 12 6 -0.000317821 0.000030428 -0.000002127 13 6 -0.000064524 -0.000100050 0.000033165 14 6 -0.000004900 -0.000072477 -0.000076584 15 6 0.000035189 0.000037595 -0.000046718 16 6 -0.000010565 -0.000021155 -0.000075494 17 6 -0.000057030 0.000013086 -0.000049222 18 6 -0.000027564 0.000028536 0.000009759 19 6 0.000095279 0.000025046 0.000003427 20 6 0.000054764 -0.000016353 0.000051332 21 6 -0.000136711 0.000019446 0.000197846 22 6 0.000083460 0.000001295 -0.000015078 23 6 -0.000252188 -0.000046076 -0.000122601 24 6 0.000086329 -0.000008381 0.000048357 25 6 -0.000078821 0.000255688 -0.000279690 26 6 0.000022223 0.000032589 -0.000086250 27 6 0.000025522 0.000001939 -0.000136390 28 6 -0.000142124 -0.000029905 0.000002571 29 6 -0.000035096 -0.000024919 0.000166394 30 6 0.000012014 0.000017667 -0.000051269 31 6 0.000144992 0.000026504 -0.000055019 32 1 -0.000027442 -0.000023094 0.000042592 33 1 0.000042811 -0.000090369 0.000009149 34 1 -0.000074698 -0.000078281 0.000112304 35 1 -0.000006555 0.000017807 0.000050214 36 1 -0.000002987 -0.000001667 -0.000006182 37 1 0.000001566 -0.000002519 -0.000011347 38 1 -0.000062702 -0.000118119 -0.000075702 39 1 0.000026004 0.000000876 0.000040745 40 1 -0.000006630 0.000000507 -0.000007403 41 1 -0.000017757 0.000001586 -0.000004045 42 1 -0.000012869 -0.000104466 0.000023327 43 1 0.000036370 -0.000022580 -0.000004806 44 1 -0.000001049 0.000052441 -0.000033790 45 1 -0.000022140 -0.000005024 0.000052508 46 1 -0.000017237 0.000001973 0.000034205 47 1 0.000034673 0.000003787 0.000004369 48 1 0.000021491 0.000010999 -0.000031779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433941 RMS 0.000093913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482538 RMS 0.000082170 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= 1.24D-07 DEPred=-6.68D-06 R=-1.86D-02 Trust test=-1.86D-02 RLast= 4.19D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 -1 0 Eigenvalues --- 0.00282 0.00433 0.00563 0.00727 0.00835 Eigenvalues --- 0.00971 0.01138 0.01263 0.01443 0.01620 Eigenvalues --- 0.01680 0.01706 0.01758 0.01759 0.01801 Eigenvalues --- 0.01954 0.02043 0.02044 0.02121 0.02128 Eigenvalues --- 0.02148 0.02162 0.02172 0.02173 0.02189 Eigenvalues --- 0.02209 0.02215 0.02229 0.02234 0.02246 Eigenvalues --- 0.02258 0.02264 0.02276 0.02343 0.02454 Eigenvalues --- 0.02481 0.02527 0.02594 0.03885 0.04871 Eigenvalues --- 0.04995 0.05409 0.05632 0.05654 0.05699 Eigenvalues --- 0.06008 0.06556 0.07452 0.09297 0.12710 Eigenvalues --- 0.14362 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16015 0.16043 0.16076 0.16856 Eigenvalues --- 0.17073 0.18517 0.19457 0.21384 0.22031 Eigenvalues --- 0.22408 0.22488 0.23026 0.23585 0.23751 Eigenvalues --- 0.24019 0.24167 0.24705 0.24856 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25074 0.25482 Eigenvalues --- 0.26372 0.28009 0.28429 0.28927 0.29536 Eigenvalues --- 0.30156 0.32282 0.33015 0.33643 0.34224 Eigenvalues --- 0.34322 0.34498 0.34549 0.34843 0.35208 Eigenvalues --- 0.35301 0.35369 0.35387 0.35419 0.35533 Eigenvalues --- 0.35651 0.35673 0.35828 0.35899 0.36241 Eigenvalues --- 0.36577 0.39056 0.41396 0.41773 0.42185 Eigenvalues --- 0.42833 0.42951 0.44296 0.45209 0.45436 Eigenvalues --- 0.46309 0.46718 0.46965 0.47062 0.47321 Eigenvalues --- 0.47629 0.48007 0.48350 0.48751 0.51028 Eigenvalues --- 0.52431 0.52880 0.54208 0.55659 0.58235 Eigenvalues --- 0.60855 0.64153 1.22312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.26545265D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41291 0.53745 0.27112 -0.11967 -0.10180 Iteration 1 RMS(Cart)= 0.00593144 RMS(Int)= 0.00001149 Iteration 2 RMS(Cart)= 0.00002364 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32135 0.00000 -0.00002 -0.00015 -0.00017 3.32117 R2 3.23436 0.00011 -0.00036 0.00044 0.00008 3.23444 R3 2.56697 0.00009 -0.00022 0.00022 -0.00001 2.56696 R4 2.53749 -0.00018 0.00035 -0.00034 0.00001 2.53750 R5 2.66504 0.00020 0.00045 -0.00030 0.00015 2.66520 R6 1.84057 -0.00009 0.00000 -0.00004 -0.00003 1.84054 R7 2.57112 0.00012 0.00036 -0.00036 0.00000 2.57112 R8 2.73678 -0.00021 0.00007 -0.00010 -0.00003 2.73675 R9 2.54479 -0.00006 -0.00030 0.00023 -0.00007 2.54471 R10 2.45671 -0.00013 0.00033 -0.00034 -0.00001 2.45670 R11 2.60278 -0.00002 0.00048 -0.00057 -0.00009 2.60269 R12 2.50990 -0.00002 -0.00020 0.00022 0.00002 2.50992 R13 2.50180 0.00003 0.00058 -0.00056 0.00002 2.50181 R14 2.56077 0.00002 0.00036 -0.00040 -0.00003 2.56073 R15 2.20926 -0.00011 0.00012 -0.00015 -0.00003 2.20923 R16 2.94497 0.00008 0.00044 -0.00055 -0.00010 2.94486 R17 2.92128 -0.00005 -0.00014 0.00015 0.00001 2.92129 R18 2.89056 -0.00012 0.00022 -0.00042 -0.00020 2.89035 R19 2.88135 0.00006 0.00029 -0.00033 -0.00004 2.88130 R20 2.83625 0.00003 0.00016 -0.00014 0.00002 2.83627 R21 2.07156 0.00006 -0.00043 0.00053 0.00010 2.07166 R22 2.06730 0.00002 -0.00005 0.00005 -0.00000 2.06730 R23 2.06150 0.00015 -0.00004 0.00014 0.00010 2.06160 R24 2.63584 -0.00027 -0.00000 -0.00011 -0.00011 2.63573 R25 2.63906 -0.00003 0.00037 -0.00050 -0.00013 2.63893 R26 2.06141 -0.00004 0.00012 -0.00017 -0.00005 2.06135 R27 2.06564 0.00000 -0.00014 0.00018 0.00004 2.06568 R28 2.06403 0.00000 -0.00007 0.00009 0.00002 2.06405 R29 2.61719 -0.00004 -0.00005 0.00006 0.00001 2.61720 R30 2.62835 0.00001 -0.00003 0.00009 0.00006 2.62841 R31 2.05005 -0.00001 -0.00012 0.00013 0.00001 2.05006 R32 2.60150 -0.00003 -0.00011 0.00013 0.00002 2.60152 R33 2.76650 0.00004 0.00010 -0.00009 0.00000 2.76650 R34 2.62199 0.00007 0.00005 -0.00005 -0.00000 2.62199 R35 2.04610 0.00000 0.00004 -0.00005 -0.00001 2.04609 R36 2.62054 0.00004 0.00010 -0.00013 -0.00003 2.62051 R37 2.04783 0.00001 0.00005 -0.00007 -0.00002 2.04781 R38 2.04369 0.00007 -0.00013 0.00020 0.00007 2.04376 R39 2.04231 0.00002 0.00004 -0.00005 -0.00000 2.04230 R40 2.65319 -0.00006 0.00029 -0.00035 -0.00006 2.65313 R41 2.65221 0.00004 0.00051 -0.00061 -0.00011 2.65211 R42 2.04253 0.00006 0.00002 0.00002 0.00004 2.04258 R43 2.61467 -0.00005 -0.00013 0.00014 0.00001 2.61468 R44 2.05188 0.00005 -0.00019 0.00025 0.00005 2.05193 R45 2.61688 -0.00003 -0.00023 0.00029 0.00006 2.61694 R46 2.04962 -0.00000 -0.00017 0.00020 0.00003 2.04965 R47 2.65389 0.00001 0.00033 -0.00039 -0.00006 2.65383 R48 2.05009 0.00003 -0.00005 0.00007 0.00002 2.05010 R49 2.65176 -0.00003 0.00021 -0.00026 -0.00005 2.65171 R50 2.05030 0.00004 -0.00002 0.00003 0.00001 2.05031 R51 2.69133 0.00005 -0.00045 0.00055 0.00010 2.69143 A1 1.55638 0.00002 0.00039 -0.00038 0.00000 1.55639 A2 1.86531 0.00002 0.00041 -0.00048 -0.00007 1.86524 A3 2.09040 -0.00020 0.00002 -0.00009 -0.00006 2.09034 A4 1.91137 0.00005 0.00014 -0.00012 0.00002 1.91139 A5 2.26910 0.00014 -0.00002 -0.00002 -0.00004 2.26906 A6 1.95225 0.00011 -0.00010 0.00014 0.00003 1.95229 A7 1.77865 0.00014 0.00063 -0.00056 0.00007 1.77872 A8 1.78350 0.00033 0.00086 -0.00073 0.00014 1.78364 A9 1.86340 0.00010 0.00035 -0.00008 0.00027 1.86367 A10 1.89877 0.00003 0.00044 -0.00029 0.00015 1.89892 A11 1.93370 0.00003 0.00056 -0.00048 0.00008 1.93378 A12 1.92299 -0.00007 -0.00078 0.00081 0.00003 1.92302 A13 1.91407 -0.00000 0.00057 -0.00078 -0.00021 1.91387 A14 1.92982 -0.00008 -0.00110 0.00080 -0.00031 1.92951 A15 1.93630 0.00005 0.00078 -0.00088 -0.00010 1.93620 A16 1.95676 -0.00008 0.00000 -0.00000 0.00000 1.95676 A17 1.85008 -0.00000 -0.00023 0.00031 0.00008 1.85016 A18 1.92880 0.00003 0.00015 -0.00008 0.00006 1.92886 A19 1.90965 -0.00002 -0.00042 0.00035 -0.00007 1.90958 A20 1.87930 0.00001 -0.00035 0.00039 0.00003 1.87933 A21 1.93366 -0.00009 -0.00022 0.00019 -0.00002 1.93364 A22 1.90103 -0.00002 -0.00037 0.00038 0.00001 1.90103 A23 1.87587 0.00013 0.00020 -0.00009 0.00011 1.87598 A24 1.89572 0.00000 0.00059 -0.00065 -0.00005 1.89567 A25 1.95649 -0.00002 -0.00022 0.00019 -0.00004 1.95645 A26 1.90019 -0.00001 0.00001 -0.00001 -0.00000 1.90018 A27 2.14270 -0.00048 -0.00080 0.00040 -0.00040 2.14230 A28 2.11125 0.00037 0.00078 -0.00050 0.00028 2.11153 A29 2.02921 0.00011 0.00001 0.00011 0.00012 2.02933 A30 1.92352 -0.00007 0.00074 -0.00086 -0.00012 1.92339 A31 1.93258 0.00001 0.00008 -0.00010 -0.00002 1.93256 A32 1.92791 0.00002 -0.00023 0.00028 0.00005 1.92796 A33 1.89554 0.00003 -0.00018 0.00021 0.00003 1.89556 A34 1.89234 0.00002 -0.00018 0.00021 0.00003 1.89237 A35 1.89096 -0.00001 -0.00025 0.00029 0.00004 1.89100 A36 1.98685 -0.00006 -0.00028 0.00031 0.00002 1.98687 A37 2.11125 0.00009 -0.00014 0.00023 0.00009 2.11134 A38 2.18506 -0.00003 0.00043 -0.00055 -0.00011 2.18495 A39 2.07795 -0.00028 -0.00021 -0.00003 -0.00024 2.07771 A40 2.04441 0.00026 0.00009 0.00017 0.00027 2.04467 A41 2.16076 0.00002 0.00010 -0.00014 -0.00004 2.16073 A42 2.13357 -0.00008 -0.00004 -0.00004 -0.00008 2.13350 A43 2.05473 -0.00001 0.00055 -0.00053 0.00002 2.05474 A44 2.09486 0.00009 -0.00051 0.00057 0.00006 2.09492 A45 2.00074 -0.00003 0.00014 -0.00016 -0.00002 2.00072 A46 2.07996 0.00000 0.00067 -0.00076 -0.00009 2.07987 A47 2.20248 0.00003 -0.00081 0.00092 0.00012 2.20260 A48 2.04600 -0.00002 -0.00020 0.00018 -0.00002 2.04598 A49 2.11333 0.00002 -0.00003 0.00004 0.00001 2.11334 A50 2.12386 0.00000 0.00023 -0.00022 0.00001 2.12386 A51 2.06726 0.00001 -0.00017 0.00018 0.00001 2.06727 A52 2.12283 0.00001 -0.00012 0.00011 -0.00001 2.12282 A53 2.09310 -0.00002 0.00028 -0.00029 -0.00000 2.09310 A54 1.93302 -0.00022 -0.00066 0.00058 -0.00008 1.93294 A55 2.13596 0.00006 0.00026 -0.00027 -0.00001 2.13595 A56 2.21416 0.00016 0.00038 -0.00029 0.00010 2.21426 A57 1.92852 -0.00005 -0.00014 0.00010 -0.00004 1.92848 A58 2.10512 0.00005 -0.00003 0.00005 0.00002 2.10514 A59 2.24953 -0.00001 0.00017 -0.00016 0.00001 2.24954 A60 2.06870 0.00001 -0.00009 0.00006 -0.00002 2.06868 A61 2.08493 0.00003 -0.00020 0.00023 0.00002 2.08495 A62 2.12956 -0.00004 0.00029 -0.00029 0.00000 2.12956 A63 2.12294 -0.00001 -0.00073 0.00084 0.00012 2.12305 A64 2.09015 0.00000 0.00056 -0.00062 -0.00006 2.09009 A65 2.07010 0.00000 0.00017 -0.00022 -0.00006 2.07004 A66 2.01796 -0.00030 -0.00098 0.00084 -0.00014 2.01781 A67 2.11462 0.00015 0.00034 -0.00024 0.00010 2.11472 A68 2.15058 0.00015 0.00064 -0.00060 0.00004 2.15062 A69 2.11162 -0.00000 -0.00011 0.00014 0.00003 2.11165 A70 2.09654 -0.00002 0.00025 -0.00029 -0.00004 2.09650 A71 2.07501 0.00002 -0.00014 0.00015 0.00001 2.07502 A72 2.11021 -0.00003 0.00015 -0.00017 -0.00001 2.11020 A73 2.07144 -0.00002 0.00058 -0.00064 -0.00007 2.07137 A74 2.10154 0.00005 -0.00073 0.00081 0.00008 2.10162 A75 2.09318 0.00004 -0.00036 0.00044 0.00009 2.09327 A76 2.10153 0.00000 -0.00029 0.00032 0.00003 2.10156 A77 2.08848 -0.00004 0.00065 -0.00077 -0.00012 2.08836 A78 2.09431 0.00004 -0.00060 0.00072 0.00012 2.09443 A79 2.10108 -0.00000 -0.00005 0.00004 -0.00001 2.10107 A80 2.08779 -0.00004 0.00065 -0.00076 -0.00011 2.08768 A81 2.08695 -0.00005 0.00075 -0.00091 -0.00016 2.08679 A82 2.09704 0.00002 -0.00030 0.00038 0.00008 2.09712 A83 2.09920 0.00003 -0.00045 0.00053 0.00009 2.09928 A84 3.14122 0.00000 0.00010 -0.00007 0.00003 3.14125 A85 3.14203 -0.00001 -0.00017 0.00007 -0.00010 3.14193 D1 0.00749 -0.00001 -0.00000 -0.00012 -0.00012 0.00737 D2 -3.12695 0.00000 -0.00168 0.00200 0.00032 -3.12663 D3 -0.00705 0.00001 -0.00004 0.00022 0.00018 -0.00686 D4 3.14123 0.00002 -0.00003 0.00023 0.00020 3.14143 D5 -2.86417 -0.00004 -0.00038 -0.00124 -0.00162 -2.86579 D6 -0.78924 -0.00005 -0.00088 -0.00047 -0.00135 -0.79059 D7 1.33568 -0.00012 -0.00160 0.00002 -0.00158 1.33410 D8 3.00673 -0.00001 0.00103 -0.00180 -0.00077 3.00595 D9 0.01678 -0.00001 0.00016 -0.00045 -0.00029 0.01649 D10 -1.03335 0.00000 -0.00060 0.00003 -0.00056 -1.03391 D11 1.05083 -0.00006 -0.00023 -0.00041 -0.00064 1.05019 D12 3.10689 -0.00001 -0.00032 -0.00026 -0.00058 3.10631 D13 1.92126 -0.00002 0.00049 -0.00165 -0.00116 1.92010 D14 -2.27775 -0.00008 0.00085 -0.00209 -0.00124 -2.27899 D15 -0.22169 -0.00003 0.00077 -0.00195 -0.00117 -0.22287 D16 -0.02366 0.00001 -0.00026 0.00061 0.00036 -0.02330 D17 3.12746 -0.00004 0.00162 -0.00235 -0.00073 3.12673 D18 -2.99321 0.00006 -0.00125 0.00216 0.00091 -2.99229 D19 0.15791 0.00000 0.00063 -0.00080 -0.00017 0.15774 D20 -0.00564 0.00000 0.00004 -0.00001 0.00002 -0.00561 D21 3.12845 -0.00001 0.00179 -0.00224 -0.00044 3.12801 D22 0.00001 0.00001 -0.00007 0.00019 0.00012 0.00013 D23 3.14128 -0.00000 -0.00013 0.00004 -0.00009 3.14119 D24 -0.00521 0.00001 0.00000 0.00014 0.00014 -0.00507 D25 3.12787 -0.00000 0.00013 -0.00013 -0.00000 3.12787 D26 0.01881 -0.00001 0.00025 -0.00050 -0.00025 0.01856 D27 -3.13283 0.00005 -0.00174 0.00263 0.00089 -3.13194 D28 -0.00827 -0.00000 -0.00015 0.00022 0.00007 -0.00820 D29 -3.14115 0.00001 -0.00028 0.00049 0.00021 -3.14094 D30 -0.93274 -0.00001 0.00163 -0.00329 -0.00165 -0.93440 D31 1.23302 0.00001 0.00241 -0.00406 -0.00165 1.23137 D32 -3.00420 -0.00002 0.00185 -0.00341 -0.00156 -3.00577 D33 -2.99184 -0.00007 0.00132 -0.00333 -0.00201 -2.99386 D34 -0.82608 -0.00005 0.00210 -0.00411 -0.00201 -0.82809 D35 1.21988 -0.00008 0.00153 -0.00346 -0.00192 1.21796 D36 1.16326 0.00008 0.00283 -0.00434 -0.00151 1.16175 D37 -2.95416 0.00010 0.00361 -0.00512 -0.00151 -2.95567 D38 -0.90820 0.00007 0.00305 -0.00447 -0.00142 -0.90962 D39 1.29154 -0.00019 -0.00477 -0.00215 -0.00692 1.28463 D40 -0.79582 -0.00011 -0.00455 -0.00232 -0.00688 -0.80270 D41 -2.89619 -0.00009 -0.00482 -0.00200 -0.00682 -2.90300 D42 -2.95447 -0.00008 -0.00453 -0.00195 -0.00648 -2.96095 D43 1.24136 -0.00001 -0.00431 -0.00213 -0.00644 1.23492 D44 -0.85901 0.00001 -0.00458 -0.00180 -0.00638 -0.86539 D45 -0.83574 -0.00019 -0.00505 -0.00187 -0.00692 -0.84266 D46 -2.92310 -0.00011 -0.00484 -0.00204 -0.00688 -2.92998 D47 1.25972 -0.00009 -0.00510 -0.00172 -0.00682 1.25290 D48 -3.05389 0.00017 0.00446 0.00293 0.00739 -3.04650 D49 0.07919 0.00014 0.00261 0.00439 0.00701 0.08619 D50 1.17670 0.00003 0.00334 0.00380 0.00713 1.18383 D51 -1.97341 0.00000 0.00149 0.00526 0.00675 -1.96666 D52 -0.94730 0.00017 0.00465 0.00278 0.00743 -0.93986 D53 2.18578 0.00014 0.00281 0.00424 0.00705 2.19283 D54 1.11925 -0.00002 0.00018 -0.00017 0.00002 1.11927 D55 -0.97843 -0.00001 -0.00012 0.00020 0.00008 -0.97834 D56 -3.07325 -0.00003 0.00029 -0.00027 0.00001 -3.07324 D57 -1.06236 0.00002 -0.00050 0.00054 0.00005 -1.06232 D58 3.12315 0.00003 -0.00080 0.00091 0.00011 3.12326 D59 1.02833 0.00001 -0.00039 0.00043 0.00004 1.02837 D60 -3.12879 0.00000 0.00011 -0.00009 0.00001 -3.12878 D61 1.05671 0.00001 -0.00020 0.00027 0.00008 1.05679 D62 -1.03811 -0.00001 0.00021 -0.00020 0.00001 -1.03810 D63 1.78807 -0.00004 0.00045 -0.00125 -0.00080 1.78727 D64 -1.34551 -0.00003 -0.00142 0.00112 -0.00031 -1.34582 D65 -2.32517 -0.00000 0.00158 -0.00247 -0.00089 -2.32606 D66 0.82443 0.00001 -0.00029 -0.00010 -0.00039 0.82403 D67 -0.24032 -0.00000 0.00094 -0.00186 -0.00092 -0.24124 D68 2.90928 0.00001 -0.00093 0.00051 -0.00042 2.90886 D69 0.00024 0.00009 0.00043 0.00024 0.00067 0.00091 D70 3.12966 -0.00000 -0.00063 0.00045 -0.00019 3.12947 D71 -3.13321 0.00011 0.00219 -0.00116 0.00104 -3.13217 D72 -0.00379 0.00002 0.00113 -0.00095 0.00018 -0.00361 D73 -3.13222 -0.00001 0.00051 -0.00043 0.00007 -3.13215 D74 0.01606 0.00001 0.00085 -0.00059 0.00026 0.01632 D75 0.00139 -0.00004 -0.00123 0.00094 -0.00029 0.00110 D76 -3.13351 -0.00002 -0.00089 0.00078 -0.00010 -3.13362 D77 3.13327 -0.00009 -0.00133 0.00052 -0.00081 3.13246 D78 -0.00595 -0.00007 -0.00109 0.00045 -0.00064 -0.00659 D79 0.00364 0.00001 -0.00028 0.00032 0.00003 0.00367 D80 -3.13558 0.00002 -0.00004 0.00025 0.00021 -3.13538 D81 0.00096 0.00002 0.00050 -0.00032 0.00019 0.00114 D82 -3.14078 0.00001 0.00054 -0.00048 0.00007 -3.14071 D83 3.13571 0.00000 0.00016 -0.00016 -0.00000 3.13571 D84 -0.00603 -0.00001 0.00020 -0.00032 -0.00012 -0.00615 D85 0.00564 -0.00001 0.00007 -0.00028 -0.00021 0.00542 D86 3.13984 -0.00002 0.00006 -0.00029 -0.00023 3.13961 D87 -3.13560 -0.00000 0.00013 -0.00012 0.00001 -3.13559 D88 -0.00140 -0.00001 0.00013 -0.00013 -0.00000 -0.00140 D89 -3.09444 -0.00002 0.00096 -0.00224 -0.00128 -3.09571 D90 0.04696 -0.00002 0.00085 -0.00210 -0.00125 0.04571 D91 0.04679 -0.00003 0.00090 -0.00241 -0.00151 0.04528 D92 -3.09500 -0.00003 0.00078 -0.00226 -0.00148 -3.09648 D93 3.14070 0.00001 0.00016 -0.00008 0.00008 3.14078 D94 -0.00103 -0.00002 -0.00053 0.00038 -0.00015 -0.00118 D95 -0.00328 -0.00001 -0.00008 -0.00001 -0.00009 -0.00338 D96 3.13818 -0.00004 -0.00077 0.00044 -0.00033 3.13785 D97 3.14030 -0.00002 -0.00027 0.00008 -0.00019 3.14011 D98 -0.00116 0.00001 0.00042 -0.00037 0.00005 -0.00111 D99 -0.00115 -0.00001 -0.00031 0.00024 -0.00007 -0.00122 D100 3.14057 0.00002 0.00038 -0.00022 0.00016 3.14074 D101 -3.14067 -0.00000 0.00002 -0.00007 -0.00005 -3.14072 D102 0.00512 -0.00000 -0.00000 -0.00015 -0.00015 0.00497 D103 0.00112 -0.00000 0.00013 -0.00021 -0.00008 0.00104 D104 -3.13628 -0.00001 0.00011 -0.00029 -0.00018 -3.13646 D105 3.14123 -0.00000 0.00002 0.00001 0.00004 3.14127 D106 0.00089 0.00000 -0.00016 0.00024 0.00008 0.00097 D107 -0.00055 0.00000 -0.00009 0.00015 0.00007 -0.00048 D108 -3.14089 0.00000 -0.00027 0.00038 0.00011 -3.14079 D109 -0.00097 0.00000 -0.00008 0.00012 0.00004 -0.00093 D110 -3.14049 -0.00000 -0.00001 0.00000 -0.00001 -3.14051 D111 3.13649 0.00001 -0.00006 0.00020 0.00013 3.13662 D112 -0.00304 0.00000 0.00000 0.00008 0.00008 -0.00296 D113 -0.00017 -0.00000 -0.00001 -0.00000 -0.00001 -0.00017 D114 -3.14130 -0.00000 -0.00005 0.00003 -0.00001 -3.14131 D115 3.14016 -0.00000 0.00019 -0.00023 -0.00005 3.14011 D116 -0.00098 -0.00000 0.00014 -0.00020 -0.00005 -0.00103 D117 0.00023 0.00000 -0.00002 0.00004 0.00002 0.00025 D118 -3.14046 -0.00000 0.00009 -0.00011 -0.00002 -3.14049 D119 3.13977 0.00000 -0.00008 0.00016 0.00008 3.13985 D120 -0.00092 0.00000 0.00003 0.00000 0.00003 -0.00089 D121 0.00033 -0.00000 0.00006 -0.00010 -0.00004 0.00029 D122 3.14102 -0.00000 -0.00005 0.00006 0.00001 3.14103 D123 3.14147 -0.00000 0.00010 -0.00013 -0.00003 3.14143 D124 -0.00102 0.00000 -0.00001 0.00002 0.00001 -0.00101 Item Value Threshold Converged? Maximum Force 0.000483 0.000002 NO RMS Force 0.000082 0.000001 NO Maximum Displacement 0.040692 0.000006 NO RMS Displacement 0.005936 0.000004 NO Predicted change in Energy=-6.299800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750696 -1.473126 2.594775 2 9 0 -3.559980 -1.005628 1.736337 3 9 0 -6.955139 -0.991560 -1.495519 4 8 0 -0.808425 0.370892 -1.213590 5 7 0 -2.234600 1.998689 0.844006 6 7 0 1.595315 -1.031257 0.203724 7 7 0 -2.016030 2.778956 -0.248967 8 7 0 -3.907392 3.423763 0.829619 9 7 0 8.773642 0.634140 -1.726989 10 6 0 -1.520415 -0.156353 -0.116229 11 6 0 -0.845508 -1.512900 0.248116 12 6 0 -1.410123 0.829575 1.069319 13 6 0 -2.986271 -0.393144 -0.483102 14 6 0 -0.758436 -2.423148 -0.971981 15 6 0 0.511610 -1.322385 0.860162 16 6 0 -3.939884 -0.805002 0.447688 17 6 0 -3.442095 -0.193143 -1.787837 18 6 0 2.682312 -0.902813 1.039697 19 6 0 -5.274829 -1.012473 0.142727 20 6 0 -4.771104 -0.389876 -2.147861 21 6 0 -3.368875 2.389088 1.455849 22 6 0 2.407426 -1.104590 2.373465 23 6 0 -5.666802 -0.797204 -1.170727 24 6 0 3.988967 -0.576155 0.465980 25 6 0 -3.048010 3.613692 -0.200738 26 6 0 5.141542 -0.486417 1.262640 27 6 0 4.105867 -0.344894 -0.913325 28 6 0 6.369692 -0.175714 0.706272 29 6 0 5.330032 -0.033855 -1.481142 30 6 0 6.475317 0.053950 -0.675133 31 6 0 7.737425 0.372773 -1.252983 32 1 0 -1.489377 -1.977466 1.004049 33 1 0 -0.366892 1.144433 1.165734 34 1 0 -1.730905 0.378475 2.009417 35 1 0 -0.109650 -1.978772 -1.727956 36 1 0 -1.747888 -2.579250 -1.409606 37 1 0 -0.348102 -3.396418 -0.693812 38 1 0 -1.051550 1.311495 -1.282683 39 1 0 -2.718447 0.120156 -2.532865 40 1 0 -5.979402 -1.327217 0.902231 41 1 0 -5.113948 -0.232480 -3.163733 42 1 0 -3.746873 1.898832 2.342659 43 1 0 3.079664 -1.062827 3.218658 44 1 0 -3.172364 4.392669 -0.939688 45 1 0 5.080160 -0.665292 2.331881 46 1 0 3.216103 -0.413153 -1.529831 47 1 0 7.254495 -0.109811 1.330549 48 1 0 5.410651 0.143564 -2.548474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.420113 0.000000 3 F 8.737408 4.687450 0.000000 4 O 4.509423 4.262385 6.302210 0.000000 5 N 4.902110 3.402764 6.057924 2.986201 0.000000 6 N 2.574054 5.378348 8.717755 3.122942 4.925321 7 N 5.815655 4.544039 6.337624 2.861395 1.360580 8 N 6.985204 4.534571 5.847230 4.806071 2.197561 9 N 9.353388 12.915173 15.814266 9.599421 11.386544 10 C 3.773775 2.883243 5.668883 1.410361 2.465018 11 C 2.838354 3.136955 6.374924 2.384667 3.823078 12 C 3.506934 2.904267 6.375117 2.405016 1.448225 13 C 4.960303 2.372801 4.139444 2.420822 2.836739 14 C 3.987702 4.146444 6.381430 2.804913 5.002950 15 C 1.757489 4.176825 7.836518 2.984984 4.309462 16 C 5.201722 1.358379 3.592021 3.734784 3.305412 17 C 6.198801 3.618540 3.614470 2.753926 3.631634 18 C 2.544536 6.281886 9.965724 4.345673 5.712533 19 C 6.521633 2.341014 2.346855 4.868476 4.336114 20 C 7.359097 4.114968 2.357452 4.141794 4.592424 21 C 5.760618 3.411640 5.744618 4.213659 1.346605 22 C 1.711593 6.002138 10.131112 5.038423 5.789473 23 C 7.471288 3.596270 1.342787 4.997010 4.863761 24 C 3.977779 7.667129 11.126252 5.170380 6.745778 25 C 6.936914 5.035126 6.176606 4.069074 2.088387 26 C 4.693368 8.729860 12.417419 6.501446 7.794772 27 C 4.983657 8.137720 11.095177 4.975216 6.984419 28 C 6.068183 10.017394 13.530137 7.450504 8.875857 29 C 6.297214 9.504148 12.322452 6.157602 8.170753 30 C 6.767240 10.375214 13.496046 7.310491 9.052759 31 C 8.186999 11.767216 14.757765 8.545941 10.319023 32 H 2.793330 2.401689 6.090517 3.300970 4.048552 33 H 3.184772 3.891550 7.419551 2.540570 2.078845 34 H 3.151097 2.309942 6.438493 3.352431 2.058393 35 H 4.436425 4.985290 6.920212 2.504752 5.191396 36 H 4.847834 3.956883 5.444594 3.102314 5.125737 37 H 3.964998 4.683766 7.076653 3.830756 5.918694 38 H 5.102635 4.558043 6.340482 0.973970 2.528764 39 H 6.392667 4.494625 4.501284 2.334853 3.894387 40 H 6.941196 2.579293 2.610351 5.839458 5.008850 41 H 8.312260 5.198390 2.597907 4.764939 5.415785 42 H 5.626881 2.972951 5.777451 4.859628 2.131409 43 H 2.445745 6.803340 11.087192 6.067752 6.576721 44 H 7.892425 6.037628 6.603654 4.673106 3.129233 45 H 4.412026 8.667326 12.633442 6.951221 7.925673 46 H 4.920787 7.545474 10.187732 4.112366 6.415781 47 H 6.764340 10.859098 14.514745 8.468435 9.732698 48 H 7.126141 10.007621 12.462343 6.364787 8.567396 6 7 8 9 10 6 N 0.000000 7 N 5.269200 0.000000 8 N 7.107653 2.270764 0.000000 9 N 7.617714 11.099631 13.233550 0.000000 10 C 3.252015 2.979814 4.405623 10.449260 0.000000 11 C 2.488286 4.476299 5.838144 10.051809 1.558355 12 C 3.639315 2.430038 3.608825 10.562509 1.545879 13 C 4.676521 3.325419 4.140106 11.870052 1.529510 14 C 2.976540 5.400572 6.880992 10.038803 2.539938 15 C 1.300032 4.943696 6.484939 8.875951 2.538129 16 C 5.545191 4.126900 4.246102 12.978216 2.567602 17 C 5.481263 3.638016 4.488829 12.243868 2.547249 18 C 1.377284 6.106595 7.885911 6.864479 4.422249 19 C 6.870441 5.014792 4.692750 14.267681 3.859485 20 C 6.817083 4.608441 4.914796 13.589919 3.840448 21 C 6.157091 2.211014 1.323902 12.674818 3.516746 22 C 2.317904 6.444071 7.922523 7.769530 4.746121 23 C 7.394744 5.192947 4.991340 14.521865 4.326104 24 C 2.450605 6.915773 8.859124 5.400651 5.555943 25 C 6.580244 1.328192 1.355081 12.286522 4.068652 26 C 3.740839 8.011145 9.867128 4.835874 6.811159 27 C 2.832271 6.904885 9.025128 4.838252 5.685592 28 C 4.876391 8.942197 10.889899 3.515052 7.932886 29 C 4.216834 7.962085 10.130387 3.516406 6.986173 30 C 5.075872 8.928060 11.019100 2.593322 8.018000 31 C 6.466746 10.095922 12.216690 1.169076 9.342365 32 H 3.324328 4.946813 5.920346 10.936572 2.138326 33 H 3.083722 2.718953 4.224152 9.600916 2.160113 34 H 4.038764 3.308157 3.924639 11.152201 2.201980 35 H 2.745192 5.334574 7.081767 9.259599 2.812318 36 H 4.021955 5.489022 6.761195 11.005871 2.755902 37 H 3.190051 6.412107 7.842465 10.025919 3.493700 38 H 3.834552 2.037703 4.132714 9.858530 1.932621 39 H 5.236718 3.574745 4.861451 11.531770 2.711433 40 H 7.612610 5.821875 5.183658 15.113306 4.721307 41 H 7.549306 5.211690 5.547139 13.988581 4.712383 42 H 6.457511 3.238358 2.154176 13.225913 3.902183 43 H 3.360673 7.262908 8.640368 7.730492 5.753599 44 H 7.311438 2.101968 2.146972 12.548045 4.909238 45 H 4.099650 8.299370 9.987655 5.639570 7.058318 46 H 2.452390 6.261421 8.428114 5.658793 4.949628 47 H 5.843382 9.837808 11.718566 3.494253 8.893502 48 H 4.848875 8.209058 10.440170 3.496456 7.351561 11 12 13 14 15 11 C 0.000000 12 C 2.545655 0.000000 13 C 2.524164 2.527706 0.000000 14 C 1.524720 3.895101 3.053386 0.000000 15 C 1.500888 2.892705 3.860443 2.486251 0.000000 16 C 3.180584 3.075379 1.394767 3.841285 4.500402 17 C 3.553749 3.652150 1.396463 3.583373 4.890692 18 C 3.666650 4.444106 5.891648 4.265797 2.218157 19 C 4.458747 4.380373 2.452086 4.861109 5.838976 20 C 4.734153 4.809730 2.440709 4.649559 6.150191 21 C 4.801200 2.533416 3.412731 5.988854 5.402596 22 C 3.907096 4.473866 6.144762 4.790959 2.435495 23 C 5.076437 5.077748 2.796665 5.174480 6.524806 24 C 4.929209 5.611620 7.041889 5.293105 3.578303 25 C 5.597718 3.470883 4.017248 6.502338 6.177481 26 C 6.158546 6.685322 8.313703 6.599561 4.721980 27 C 5.218169 5.977993 7.105339 5.289993 4.125460 28 C 7.352352 7.852894 9.433766 7.660138 5.971236 29 C 6.581428 7.258103 8.383679 6.560290 5.509918 30 C 7.543333 8.113253 9.474092 7.651883 6.310089 31 C 8.914919 9.448777 10.778544 8.948508 7.716951 32 H 1.096277 2.808918 2.638633 2.153510 2.110399 33 H 2.851756 1.093967 3.456003 4.177411 2.636348 34 H 2.731924 1.090952 2.895512 4.205178 3.040163 35 H 2.159487 4.171666 3.512667 1.090821 2.741379 36 H 2.167818 4.228385 2.677884 1.093113 3.440477 37 H 2.163857 4.700589 4.002998 1.092248 2.730485 38 H 3.219163 2.427495 2.699680 3.758990 3.737991 39 H 3.729428 3.897527 2.129962 3.570210 4.901717 40 H 5.178727 5.055489 3.427896 5.654398 6.491150 41 H 5.612466 5.724073 3.426164 5.345398 7.001894 42 H 4.944183 2.867944 3.717068 6.212657 5.541545 43 H 4.943042 5.325321 7.137722 5.843197 3.496395 44 H 6.457622 4.453901 4.811144 7.230729 7.033702 45 H 6.338301 6.778826 8.547837 6.935040 4.844521 46 H 4.568065 5.449947 6.290110 4.488679 3.721968 47 H 8.291583 8.719306 10.403985 8.652181 6.867175 48 H 7.050129 7.751259 8.663840 6.865201 6.145601 16 17 18 19 20 16 C 0.000000 17 C 2.370599 0.000000 18 C 6.649325 6.782842 0.000000 19 C 1.384964 2.785192 8.008288 0.000000 20 C 2.756834 1.390895 8.122626 2.426553 0.000000 21 C 3.397743 4.146659 6.901208 4.114313 4.761892 22 C 6.639783 7.236301 1.376667 8.000108 8.513783 23 C 2.366764 2.386427 8.637409 1.387496 1.386716 24 C 7.932175 7.774771 1.463969 9.279698 9.143616 25 C 4.554202 4.143209 7.400952 5.145688 4.773772 26 C 9.123483 9.114287 2.504176 10.489601 10.483386 27 C 8.173014 7.599968 2.480338 9.463528 8.962517 28 C 10.332001 10.123835 3.773144 11.688141 11.502577 29 C 9.499810 8.778931 3.757677 10.773009 10.129374 30 C 10.510706 9.982695 4.271173 11.826753 11.351119 31 C 11.859131 11.206604 5.695407 13.160003 12.563667 32 H 2.772939 3.845977 4.308033 4.000342 4.819202 33 H 4.133057 4.468732 3.674880 5.457714 5.721110 34 H 2.952830 4.204052 4.696652 4.240126 5.207315 35 H 4.558712 3.781170 4.075861 5.577837 4.942679 36 H 3.376736 2.950746 5.332560 4.159789 3.805026 37 H 4.573769 4.585919 4.290283 5.536753 5.542248 38 H 3.976961 2.869463 4.923245 5.026799 4.180703 39 H 3.351347 1.084846 6.555751 3.869979 2.149829 40 H 2.153822 3.867883 8.673195 1.082743 3.411987 41 H 3.840387 2.165579 8.882558 3.401022 1.083656 42 H 3.307399 4.640070 7.133117 3.956014 5.143151 43 H 7.551080 8.267689 2.220668 8.902890 9.533465 44 H 5.434122 4.671379 8.138632 5.899792 5.185401 45 H 9.215797 9.477544 2.734196 10.589558 10.825496 46 H 7.434533 6.666825 2.669677 8.674823 8.011116 47 H 11.250638 11.142185 4.649548 12.617832 12.521693 48 H 9.864547 8.891741 4.627495 11.079643 10.203588 21 22 23 24 25 21 C 0.000000 22 C 6.812743 0.000000 23 C 4.725656 8.823204 0.000000 24 C 7.994396 2.533577 9.795996 0.000000 25 C 2.084920 7.658361 5.220628 8.216958 0.000000 26 C 8.985157 3.015205 11.083237 1.403976 9.274758 27 C 8.304180 3.776880 9.786515 1.403435 8.207079 28 C 10.098503 4.397942 12.197809 2.426097 10.191927 29 C 9.495660 4.954401 11.027665 2.425660 9.226897 30 C 10.339346 5.213818 12.181999 2.807330 10.177945 31 C 11.608325 6.613820 13.455441 4.231575 11.310897 32 H 4.775294 4.221645 4.855259 5.680268 5.928060 33 H 3.262704 3.770087 6.108850 4.735355 3.892671 34 H 2.651782 4.411100 5.194884 6.000872 4.133543 35 H 6.311685 4.890963 5.708637 4.855857 6.499386 36 H 5.960102 5.809722 4.311686 6.359380 6.442376 37 H 6.871550 4.717371 5.939017 5.301807 7.528232 38 H 3.745766 5.582956 5.075400 5.659316 3.233662 39 H 4.634755 7.200462 3.374873 7.380198 4.213339 40 H 4.575179 8.517803 2.162357 10.006138 5.849973 41 H 5.590925 9.380416 2.143976 9.805916 5.276408 42 H 1.081511 6.848131 4.826864 8.336109 3.146113 43 H 7.523754 1.080741 9.789685 2.939544 8.432704 44 H 3.129145 8.504757 5.762844 8.828917 1.080886 45 H 9.026787 2.708915 11.304108 2.163385 9.528433 46 H 7.754275 4.045709 8.898451 2.146428 7.564462 47 H 10.914036 5.056810 13.179104 3.410077 11.061235 48 H 9.907425 5.899384 11.202374 3.409709 9.439418 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.383631 2.788659 0.000000 29 C 2.787235 1.384825 2.426066 0.000000 30 C 2.413693 2.414561 1.404344 1.403224 0.000000 31 C 3.715531 3.717341 2.451573 2.452130 1.424246 32 H 6.801410 6.135827 8.068454 7.513863 8.389437 33 H 5.745598 5.152295 6.880076 6.391342 7.168944 34 H 6.966796 6.567616 8.223441 7.887385 8.640266 35 H 6.224612 4.593883 7.152507 5.782193 6.971526 36 H 7.680175 6.285307 8.726341 7.522041 8.665696 37 H 6.513984 5.403500 7.580364 6.645894 7.646203 38 H 6.932932 5.429456 7.825763 6.524871 7.655342 39 H 8.749469 7.029255 9.652658 8.118365 9.379810 40 H 11.158504 10.294360 12.404212 11.629984 12.629953 41 H 11.172839 9.491151 12.118339 10.580514 11.856906 42 H 9.266055 8.792114 10.455927 10.037278 10.816831 43 H 2.899930 4.317616 4.233597 5.311408 5.285760 44 H 9.888213 8.684344 10.706546 9.600939 10.581692 45 H 1.085836 3.403420 2.131944 3.873021 3.392035 46 H 3.392724 1.084629 3.873198 2.148240 3.401642 47 H 2.147327 3.873511 1.084869 3.408068 2.157938 48 H 3.872194 2.148201 3.408089 1.084977 2.156606 31 32 33 34 35 31 C 0.000000 32 H 9.785279 0.000000 33 H 8.492679 3.321501 0.000000 34 H 10.014617 2.572850 1.777365 0.000000 35 H 8.205604 3.060637 4.265445 4.706701 0.000000 36 H 9.935297 2.500940 4.733428 4.520856 1.773624 37 H 8.938412 2.489712 4.906892 4.844523 1.770884 38 H 8.839014 4.029652 2.547825 3.488548 3.451275 39 H 10.536942 4.291899 4.500954 4.655566 3.443719 40 H 13.988790 4.538007 6.138302 4.710092 6.465013 41 H 13.006732 5.792486 6.570747 6.211258 5.491265 42 H 12.130400 4.681223 3.657670 2.546893 6.695903 43 H 6.614473 5.159186 4.578782 5.165384 5.956482 44 H 11.631045 6.869437 4.780639 5.185438 7.113146 45 H 4.581472 6.829624 5.857079 6.898119 6.718753 46 H 4.597464 5.568587 4.746577 6.133990 3.681175 47 H 2.672217 8.947068 7.725660 9.024228 8.190121 48 H 2.672959 8.045470 6.940971 8.475340 5.970870 36 37 38 39 40 36 H 0.000000 37 H 1.771870 0.000000 38 H 3.954604 4.796462 0.000000 39 H 3.080664 4.622439 2.400164 0.000000 40 H 4.981755 6.208098 6.001697 4.952636 0.000000 41 H 4.462584 6.230915 4.735534 2.502154 4.298782 42 H 6.174840 6.986521 4.555528 5.290755 4.179283 43 H 6.857523 5.701109 6.554877 8.252125 9.354272 44 H 7.131452 8.288955 3.756212 4.582425 6.632436 45 H 8.017743 6.788217 7.387194 9.225018 11.171211 46 H 5.417345 4.722536 4.609594 6.042298 9.555508 47 H 9.728795 8.526387 8.822668 10.697589 13.296674 48 H 7.743089 7.009599 6.687776 8.129147 11.991825 41 42 43 44 45 41 H 0.000000 42 H 6.060672 0.000000 43 H 10.419198 7.492691 0.000000 44 H 5.487087 4.162101 9.281279 0.000000 45 H 11.589174 9.191919 2.224049 10.217157 0.000000 46 H 8.490702 8.296053 4.794668 8.016028 4.295475 47 H 13.160242 11.228941 4.680001 11.582128 2.457428 48 H 10.549272 10.529217 6.336300 9.711398 4.957957 46 47 48 46 H 0.000000 47 H 4.958064 0.000000 48 H 2.482662 4.302415 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2931473 0.0608344 0.0595318 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3595371921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000362 0.000585 0.000033 Rot= 1.000000 -0.000009 -0.000037 0.000008 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3547. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1631 1468. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3547. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1631 1468. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192298 A.U. after 9 cycles NFock= 9 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 -0.000043221 -0.000004585 0.000011034 2 9 0.000047769 -0.000054795 0.000053601 3 9 0.000174551 0.000039928 0.000049357 4 8 -0.000022550 0.000099955 0.000018342 5 7 0.000149612 -0.000156328 0.000133400 6 7 -0.000124665 -0.000051915 0.000141280 7 7 -0.000139678 0.000068763 0.000048305 8 7 0.000311671 -0.000177892 -0.000051914 9 7 -0.000064856 -0.000011886 0.000034576 10 6 0.000044648 0.000091159 -0.000066420 11 6 0.000019798 -0.000056597 -0.000045037 12 6 -0.000079074 0.000026159 0.000065272 13 6 -0.000063981 0.000002390 0.000094649 14 6 -0.000016562 -0.000097767 -0.000068857 15 6 0.000029574 0.000048478 -0.000067272 16 6 -0.000053876 0.000015213 -0.000113678 17 6 -0.000085789 -0.000007970 -0.000112999 18 6 -0.000013162 0.000005652 0.000034264 19 6 0.000105384 0.000017503 0.000047571 20 6 0.000079431 -0.000013010 0.000045901 21 6 -0.000188500 -0.000030616 0.000138645 22 6 0.000074063 0.000016369 -0.000024488 23 6 -0.000260451 -0.000054089 -0.000123641 24 6 0.000078130 -0.000008977 0.000069633 25 6 -0.000082913 0.000253241 -0.000234637 26 6 0.000037682 0.000026143 -0.000044572 27 6 0.000045692 0.000016751 -0.000187004 28 6 -0.000109025 -0.000030740 0.000042455 29 6 -0.000059405 -0.000023220 0.000118761 30 6 0.000013421 0.000016947 -0.000059647 31 6 0.000073165 0.000016127 -0.000026031 32 1 -0.000067716 -0.000014982 0.000066413 33 1 0.000020452 -0.000019366 -0.000038947 34 1 0.000041037 0.000024868 0.000011402 35 1 0.000006487 0.000024519 0.000032551 36 1 0.000026248 -0.000010467 0.000004659 37 1 0.000000639 0.000006473 -0.000014227 38 1 0.000007348 0.000008872 -0.000061556 39 1 0.000046802 0.000029590 0.000049005 40 1 -0.000014932 0.000001328 -0.000004428 41 1 -0.000019816 0.000000824 -0.000011191 42 1 0.000013320 -0.000059799 0.000020967 43 1 0.000035264 -0.000022508 -0.000001678 44 1 0.000004239 0.000035303 -0.000021583 45 1 -0.000015570 -0.000000985 0.000036775 46 1 0.000002226 0.000005585 0.000031208 47 1 0.000025135 0.000000665 0.000013304 48 1 0.000011954 0.000009691 -0.000033522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311671 RMS 0.000077181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283351 RMS 0.000048733 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.72D-06 DEPred=-6.30D-06 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 2.1213D-01 8.3223D-02 Trust test= 9.08D-01 RLast= 2.77D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 1 -1 0 Eigenvalues --- 0.00324 0.00426 0.00539 0.00732 0.00955 Eigenvalues --- 0.01018 0.01110 0.01272 0.01517 0.01648 Eigenvalues --- 0.01676 0.01701 0.01758 0.01759 0.01801 Eigenvalues --- 0.01953 0.02043 0.02044 0.02121 0.02129 Eigenvalues --- 0.02150 0.02171 0.02172 0.02176 0.02188 Eigenvalues --- 0.02208 0.02214 0.02230 0.02236 0.02257 Eigenvalues --- 0.02262 0.02262 0.02274 0.02344 0.02455 Eigenvalues --- 0.02512 0.02559 0.02783 0.03897 0.04884 Eigenvalues --- 0.04979 0.05409 0.05619 0.05680 0.05699 Eigenvalues --- 0.05989 0.06559 0.07467 0.09273 0.12742 Eigenvalues --- 0.15121 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16015 0.16032 0.16246 0.16871 Eigenvalues --- 0.17072 0.18814 0.19939 0.21930 0.22126 Eigenvalues --- 0.22393 0.22789 0.23292 0.23585 0.23835 Eigenvalues --- 0.23987 0.24588 0.24791 0.24840 0.24913 Eigenvalues --- 0.25000 0.25000 0.25000 0.25091 0.26200 Eigenvalues --- 0.27813 0.28181 0.28444 0.29529 0.29984 Eigenvalues --- 0.30818 0.32134 0.32971 0.33537 0.34200 Eigenvalues --- 0.34320 0.34512 0.34566 0.34787 0.35207 Eigenvalues --- 0.35312 0.35374 0.35382 0.35477 0.35551 Eigenvalues --- 0.35663 0.35781 0.35802 0.35898 0.36030 Eigenvalues --- 0.36620 0.39257 0.41414 0.41710 0.42208 Eigenvalues --- 0.42803 0.42948 0.43935 0.45063 0.45572 Eigenvalues --- 0.46679 0.46874 0.46971 0.47053 0.47230 Eigenvalues --- 0.47550 0.48024 0.48468 0.49096 0.51585 Eigenvalues --- 0.52402 0.52886 0.54566 0.55459 0.58944 Eigenvalues --- 0.61416 0.64377 1.22160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.41951321D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90930 0.12886 0.06649 -0.05999 -0.05890 RFO-DIIS coefs: 0.01424 Iteration 1 RMS(Cart)= 0.00258243 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000222 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 3.32117 0.00004 -0.00008 0.00016 0.00008 3.32126 R2 3.23444 0.00009 -0.00003 0.00026 0.00023 3.23467 R3 2.56696 0.00007 -0.00003 0.00016 0.00012 2.56709 R4 2.53750 -0.00019 0.00007 -0.00032 -0.00026 2.53724 R5 2.66520 0.00007 -0.00004 0.00009 0.00004 2.66524 R6 1.84054 0.00001 -0.00000 0.00001 0.00001 1.84054 R7 2.57112 0.00019 -0.00010 0.00028 0.00018 2.57130 R8 2.73675 -0.00009 0.00005 -0.00020 -0.00015 2.73659 R9 2.54471 -0.00000 0.00002 0.00002 0.00004 2.54476 R10 2.45670 -0.00013 0.00003 -0.00021 -0.00018 2.45652 R11 2.60269 0.00001 -0.00005 -0.00001 -0.00006 2.60263 R12 2.50992 -0.00001 0.00002 -0.00000 0.00002 2.50994 R13 2.50181 0.00002 -0.00004 -0.00002 -0.00007 2.50174 R14 2.56073 -0.00000 -0.00003 -0.00004 -0.00007 2.56067 R15 2.20923 -0.00007 0.00000 -0.00006 -0.00006 2.20918 R16 2.94486 0.00012 -0.00019 0.00042 0.00023 2.94509 R17 2.92129 0.00002 -0.00005 0.00007 0.00002 2.92131 R18 2.89035 0.00005 0.00002 0.00001 0.00002 2.89038 R19 2.88130 0.00007 -0.00003 0.00014 0.00011 2.88142 R20 2.83627 0.00003 -0.00004 0.00007 0.00003 2.83630 R21 2.07166 0.00009 -0.00001 0.00021 0.00020 2.07187 R22 2.06730 0.00001 -0.00000 0.00003 0.00003 2.06733 R23 2.06160 -0.00001 0.00000 0.00003 0.00004 2.06164 R24 2.63573 -0.00006 0.00006 -0.00019 -0.00013 2.63560 R25 2.63893 0.00004 -0.00004 0.00004 -0.00000 2.63893 R26 2.06135 -0.00001 0.00002 -0.00006 -0.00004 2.06131 R27 2.06568 -0.00003 -0.00000 -0.00002 -0.00002 2.06566 R28 2.06405 -0.00001 0.00001 -0.00001 -0.00000 2.06405 R29 2.61720 -0.00004 0.00002 -0.00007 -0.00005 2.61715 R30 2.62841 -0.00002 0.00002 -0.00004 -0.00002 2.62839 R31 2.05006 0.00000 0.00000 0.00001 0.00001 2.05008 R32 2.60152 -0.00004 0.00003 -0.00006 -0.00003 2.60149 R33 2.76650 0.00005 -0.00003 0.00009 0.00006 2.76656 R34 2.62199 0.00006 -0.00004 0.00012 0.00008 2.62207 R35 2.04609 0.00001 -0.00001 0.00002 0.00001 2.04610 R36 2.62051 0.00002 -0.00004 0.00006 0.00002 2.62053 R37 2.04781 0.00001 -0.00001 0.00003 0.00002 2.04783 R38 2.04376 0.00004 -0.00001 0.00010 0.00009 2.04385 R39 2.04230 0.00002 -0.00001 0.00004 0.00003 2.04234 R40 2.65313 -0.00003 -0.00000 -0.00009 -0.00009 2.65304 R41 2.65211 0.00010 -0.00008 0.00014 0.00006 2.65217 R42 2.04258 0.00004 -0.00003 0.00010 0.00008 2.04265 R43 2.61468 -0.00007 0.00003 -0.00010 -0.00007 2.61462 R44 2.05193 0.00004 -0.00001 0.00010 0.00009 2.05203 R45 2.61694 -0.00007 0.00004 -0.00009 -0.00005 2.61689 R46 2.04965 -0.00002 0.00002 -0.00003 -0.00001 2.04964 R47 2.65383 0.00004 -0.00004 0.00004 0.00000 2.65383 R48 2.05010 0.00003 -0.00001 0.00007 0.00006 2.05016 R49 2.65171 -0.00001 -0.00001 -0.00003 -0.00005 2.65166 R50 2.05031 0.00004 -0.00002 0.00009 0.00007 2.05038 R51 2.69143 0.00001 0.00003 0.00005 0.00008 2.69151 A1 1.55639 0.00002 -0.00003 0.00004 0.00001 1.55640 A2 1.86524 0.00010 -0.00017 0.00052 0.00036 1.86560 A3 2.09034 0.00007 -0.00005 0.00017 0.00013 2.09046 A4 1.91139 -0.00005 0.00002 -0.00015 -0.00012 1.91127 A5 2.26906 -0.00003 -0.00001 -0.00007 -0.00009 2.26897 A6 1.95229 0.00010 -0.00007 0.00030 0.00023 1.95251 A7 1.77872 0.00016 -0.00023 0.00061 0.00038 1.77911 A8 1.78364 0.00028 -0.00033 0.00093 0.00060 1.78424 A9 1.86367 0.00012 -0.00028 0.00082 0.00054 1.86420 A10 1.89892 -0.00004 -0.00018 0.00024 0.00006 1.89898 A11 1.93378 -0.00003 0.00004 0.00009 0.00014 1.93392 A12 1.92302 -0.00009 0.00010 -0.00047 -0.00037 1.92265 A13 1.91387 -0.00007 0.00023 -0.00063 -0.00040 1.91346 A14 1.92951 0.00011 0.00008 -0.00002 0.00006 1.92956 A15 1.93620 0.00008 -0.00003 0.00027 0.00024 1.93643 A16 1.95676 -0.00003 -0.00011 0.00002 -0.00009 1.95667 A17 1.85016 -0.00004 0.00009 -0.00030 -0.00022 1.84994 A18 1.92886 -0.00003 -0.00004 0.00004 -0.00000 1.92885 A19 1.90958 0.00000 0.00008 0.00008 0.00016 1.90974 A20 1.87933 0.00001 0.00003 -0.00013 -0.00010 1.87923 A21 1.93364 0.00002 -0.00010 0.00020 0.00010 1.93374 A22 1.90103 0.00002 0.00002 0.00013 0.00015 1.90119 A23 1.87598 -0.00002 -0.00001 0.00001 0.00000 1.87599 A24 1.89567 -0.00004 0.00001 -0.00031 -0.00031 1.89536 A25 1.95645 0.00003 0.00004 0.00005 0.00009 1.95654 A26 1.90018 -0.00000 0.00005 -0.00008 -0.00004 1.90015 A27 2.14230 0.00002 0.00008 -0.00015 -0.00007 2.14223 A28 2.11153 -0.00002 -0.00005 0.00009 0.00004 2.11156 A29 2.02933 0.00001 -0.00003 0.00007 0.00004 2.02937 A30 1.92339 -0.00006 0.00005 -0.00043 -0.00038 1.92302 A31 1.93256 0.00003 -0.00002 0.00014 0.00012 1.93268 A32 1.92796 0.00001 0.00001 0.00008 0.00008 1.92805 A33 1.89556 0.00002 -0.00002 0.00014 0.00012 1.89568 A34 1.89237 0.00001 -0.00002 0.00005 0.00002 1.89239 A35 1.89100 -0.00001 0.00000 0.00004 0.00004 1.89104 A36 1.98687 -0.00006 0.00007 -0.00019 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2.13595 0.00002 0.00000 -0.00004 -0.00004 2.13591 A56 2.21426 0.00011 -0.00018 0.00050 0.00031 2.21457 A57 1.92848 -0.00004 0.00001 -0.00006 -0.00005 1.92843 A58 2.10514 0.00004 -0.00004 0.00018 0.00014 2.10528 A59 2.24954 -0.00001 0.00003 -0.00012 -0.00009 2.24945 A60 2.06868 0.00001 -0.00002 0.00005 0.00004 2.06871 A61 2.08495 0.00003 -0.00000 0.00009 0.00009 2.08504 A62 2.12956 -0.00004 0.00002 -0.00015 -0.00013 2.12943 A63 2.12305 -0.00004 0.00008 -0.00007 0.00001 2.12307 A64 2.09009 0.00002 -0.00005 0.00001 -0.00004 2.09005 A65 2.07004 0.00002 -0.00003 0.00006 0.00003 2.07007 A66 2.01781 -0.00026 0.00034 -0.00094 -0.00060 2.01722 A67 2.11472 0.00012 -0.00015 0.00045 0.00030 2.11502 A68 2.15062 0.00014 -0.00019 0.00049 0.00030 2.15092 A69 2.11165 -0.00001 0.00002 -0.00003 -0.00001 2.11164 A70 2.09650 -0.00001 -0.00000 -0.00007 -0.00007 2.09643 A71 2.07502 0.00002 -0.00002 0.00010 0.00008 2.07511 A72 2.11020 -0.00003 0.00002 -0.00013 -0.00010 2.11009 A73 2.07137 -0.00001 -0.00001 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-0.79120 D7 1.33410 0.00002 0.00021 -0.00063 -0.00042 1.33368 D8 3.00595 -0.00000 0.00007 -0.00037 -0.00031 3.00564 D9 0.01649 0.00001 0.00028 -0.00008 0.00020 0.01669 D10 -1.03391 0.00002 0.00064 -0.00116 -0.00052 -1.03443 D11 1.05019 -0.00002 0.00060 -0.00133 -0.00074 1.04945 D12 3.10631 -0.00002 0.00066 -0.00135 -0.00069 3.10562 D13 1.92010 -0.00000 0.00038 -0.00152 -0.00114 1.91896 D14 -2.27899 -0.00003 0.00033 -0.00169 -0.00136 -2.28035 D15 -0.22287 -0.00003 0.00040 -0.00171 -0.00132 -0.22418 D16 -0.02330 -0.00001 -0.00031 0.00000 -0.00031 -0.02360 D17 3.12673 -0.00001 -0.00009 -0.00054 -0.00062 3.12611 D18 -2.99229 -0.00001 -0.00006 0.00031 0.00025 -2.99205 D19 0.15774 -0.00001 0.00016 -0.00023 -0.00007 0.15766 D20 -0.00561 0.00000 -0.00002 0.00000 -0.00002 -0.00563 D21 3.12801 0.00001 -0.00009 0.00016 0.00008 3.12809 D22 0.00013 0.00000 -0.00003 0.00015 0.00011 0.00024 D23 3.14119 -0.00001 0.00006 -0.00024 -0.00018 3.14101 D24 -0.00507 -0.00000 -0.00018 0.00015 -0.00003 -0.00510 D25 3.12787 -0.00001 -0.00008 -0.00020 -0.00028 3.12759 D26 0.01856 0.00001 0.00017 0.00010 0.00027 0.01883 D27 -3.13194 0.00001 -0.00006 0.00066 0.00061 -3.13133 D28 -0.00820 -0.00001 0.00001 -0.00016 -0.00015 -0.00835 D29 -3.14094 0.00000 -0.00009 0.00020 0.00010 -3.14084 D30 -0.93440 0.00001 0.00166 0.00027 0.00193 -0.93247 D31 1.23137 0.00001 0.00151 0.00053 0.00204 1.23341 D32 -3.00577 -0.00001 0.00153 0.00020 0.00174 -3.00403 D33 -2.99386 0.00003 0.00199 -0.00024 0.00175 -2.99211 D34 -0.82809 0.00004 0.00183 0.00002 0.00186 -0.82623 D35 1.21796 0.00001 0.00186 -0.00030 0.00156 1.21952 D36 1.16175 0.00000 0.00168 0.00051 0.00218 1.16393 D37 -2.95567 0.00001 0.00152 0.00077 0.00229 -2.95338 D38 -0.90962 -0.00002 0.00155 0.00044 0.00199 -0.90763 D39 1.28463 -0.00001 0.00118 -0.00026 0.00092 1.28555 D40 -0.80270 -0.00002 0.00121 -0.00035 0.00086 -0.80183 D41 -2.90300 -0.00001 0.00112 -0.00007 0.00105 -2.90195 D42 -2.96095 0.00005 0.00079 0.00061 0.00139 -2.95956 D43 1.23492 0.00005 0.00082 0.00051 0.00133 1.23625 D44 -0.86539 0.00006 0.00073 0.00079 0.00152 -0.86387 D45 -0.84266 -0.00002 0.00119 -0.00052 0.00068 -0.84198 D46 -2.92998 -0.00002 0.00123 -0.00061 0.00062 -2.92936 D47 1.25290 -0.00001 0.00114 -0.00033 0.00081 1.25371 D48 -3.04650 -0.00001 -0.00004 -0.00076 -0.00080 -3.04730 D49 0.08619 0.00001 -0.00010 0.00003 -0.00006 0.08613 D50 1.18383 -0.00010 0.00014 -0.00143 -0.00129 1.18254 D51 -1.96666 -0.00007 0.00008 -0.00064 -0.00056 -1.96721 D52 -0.93986 -0.00001 -0.00019 -0.00040 -0.00060 -0.94046 D53 2.19283 0.00001 -0.00025 0.00039 0.00014 2.19297 D54 1.11927 0.00000 -0.00044 0.00037 -0.00007 1.11920 D55 -0.97834 0.00000 -0.00044 0.00039 -0.00005 -0.97840 D56 -3.07324 -0.00001 -0.00043 0.00020 -0.00023 -3.07347 D57 -1.06232 0.00000 -0.00025 0.00012 -0.00013 -1.06244 D58 3.12326 -0.00000 -0.00025 0.00014 -0.00011 3.12315 D59 1.02837 -0.00001 -0.00024 -0.00004 -0.00029 1.02808 D60 -3.12878 0.00000 -0.00031 0.00021 -0.00010 -3.12888 D61 1.05679 0.00000 -0.00030 0.00022 -0.00008 1.05671 D62 -1.03810 -0.00001 -0.00030 0.00004 -0.00026 -1.03836 D63 1.78727 -0.00005 -0.00022 -0.00082 -0.00104 1.78623 D64 -1.34582 -0.00006 -0.00015 -0.00098 -0.00114 -1.34696 D65 -2.32606 0.00002 -0.00037 -0.00043 -0.00079 -2.32686 D66 0.82403 0.00001 -0.00030 -0.00060 -0.00090 0.82314 D67 -0.24124 0.00001 -0.00028 -0.00038 -0.00066 -0.24190 D68 2.90886 -0.00000 -0.00022 -0.00055 -0.00077 2.90809 D69 0.00091 -0.00001 -0.00009 0.00031 0.00022 0.00113 D70 3.12947 0.00001 -0.00008 0.00054 0.00047 3.12994 D71 -3.13217 -0.00003 -0.00004 -0.00044 -0.00048 -3.13266 D72 -0.00361 -0.00001 -0.00002 -0.00021 -0.00024 -0.00385 D73 -3.13215 -0.00002 0.00014 -0.00081 -0.00067 -3.13282 D74 0.01632 -0.00003 0.00022 -0.00092 -0.00070 0.01562 D75 0.00110 0.00000 0.00008 -0.00007 0.00002 0.00112 D76 -3.13362 -0.00000 0.00017 -0.00018 -0.00001 -3.13363 D77 3.13246 0.00003 -0.00004 0.00054 0.00050 3.13296 D78 -0.00659 0.00003 -0.00003 0.00041 0.00038 -0.00621 D79 0.00367 0.00001 -0.00005 0.00032 0.00027 0.00394 D80 -3.13538 0.00000 -0.00005 0.00019 0.00014 -3.13523 D81 0.00114 0.00000 -0.00007 0.00023 0.00016 0.00130 D82 -3.14071 -0.00000 0.00000 -0.00003 -0.00003 -3.14074 D83 3.13571 0.00001 -0.00015 0.00034 0.00018 3.13589 D84 -0.00615 0.00000 -0.00008 0.00007 -0.00001 -0.00616 D85 0.00542 -0.00000 0.00008 -0.00023 -0.00015 0.00527 D86 3.13961 -0.00002 0.00012 -0.00064 -0.00053 3.13908 D87 -3.13559 0.00001 -0.00002 0.00019 0.00017 -3.13542 D88 -0.00140 -0.00001 0.00002 -0.00023 -0.00021 -0.00161 D89 -3.09571 -0.00002 -0.00032 -0.00069 -0.00101 -3.09672 D90 0.04571 -0.00002 -0.00030 -0.00067 -0.00097 0.04474 D91 0.04528 -0.00003 -0.00022 -0.00112 -0.00134 0.04393 D92 -3.09648 -0.00003 -0.00020 -0.00110 -0.00131 -3.09779 D93 3.14078 0.00000 -0.00005 0.00015 0.00009 3.14087 D94 -0.00118 -0.00000 0.00007 -0.00014 -0.00008 -0.00126 D95 -0.00338 0.00001 -0.00006 0.00027 0.00022 -0.00316 D96 3.13785 0.00001 0.00006 -0.00002 0.00005 3.13790 D97 3.14011 -0.00001 0.00011 -0.00041 -0.00030 3.13982 D98 -0.00111 -0.00000 -0.00001 -0.00012 -0.00013 -0.00124 D99 -0.00122 -0.00000 0.00004 -0.00015 -0.00011 -0.00133 D100 3.14074 0.00000 -0.00008 0.00014 0.00006 3.14080 D101 -3.14072 -0.00000 0.00001 -0.00009 -0.00008 -3.14080 D102 0.00497 -0.00001 -0.00002 -0.00013 -0.00015 0.00482 D103 0.00104 -0.00000 -0.00001 -0.00011 -0.00012 0.00092 D104 -3.13646 -0.00001 -0.00004 -0.00015 -0.00019 -3.13665 D105 3.14127 0.00000 -0.00001 0.00008 0.00006 3.14134 D106 0.00097 0.00000 0.00000 0.00012 0.00013 0.00109 D107 -0.00048 0.00000 0.00001 0.00009 0.00010 -0.00038 D108 -3.14079 0.00000 0.00002 0.00014 0.00016 -3.14062 D109 -0.00093 0.00000 0.00001 0.00004 0.00005 -0.00088 D110 -3.14051 0.00000 -0.00001 0.00002 0.00002 -3.14049 D111 3.13662 0.00000 0.00003 0.00009 0.00012 3.13674 D112 -0.00296 0.00000 0.00002 0.00007 0.00008 -0.00287 D113 -0.00017 -0.00000 0.00000 -0.00002 -0.00001 -0.00019 D114 -3.14131 -0.00000 0.00001 -0.00005 -0.00004 -3.14135 D115 3.14011 -0.00000 -0.00001 -0.00006 -0.00008 3.14003 D116 -0.00103 -0.00000 -0.00000 -0.00010 -0.00010 -0.00113 D117 0.00025 0.00000 -0.00000 0.00003 0.00003 0.00029 D118 -3.14049 0.00000 -0.00002 0.00002 0.00000 -3.14048 D119 3.13985 0.00000 0.00002 0.00005 0.00007 3.13992 D120 -0.00089 0.00000 -0.00000 0.00004 0.00004 -0.00085 D121 0.00029 -0.00000 -0.00000 -0.00005 -0.00005 0.00024 D122 3.14103 -0.00000 0.00001 -0.00003 -0.00002 3.14101 D123 3.14143 -0.00000 -0.00001 -0.00002 -0.00003 3.14140 D124 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 Item Value Threshold Converged? Maximum Force 0.000283 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.008674 0.000006 NO RMS Displacement 0.002583 0.000004 NO Predicted change in Energy=-1.183454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749013 -1.471436 2.593648 2 9 0 -3.556609 -1.006309 1.736284 3 9 0 -6.956295 -0.993319 -1.490929 4 8 0 -0.809690 0.372079 -1.216864 5 7 0 -2.234218 1.999072 0.843466 6 7 0 1.595435 -1.030805 0.203151 7 7 0 -2.017914 2.780288 -0.249397 8 7 0 -3.908201 3.422433 0.831716 9 7 0 8.775463 0.631061 -1.724339 10 6 0 -1.520328 -0.155264 -0.118645 11 6 0 -0.845378 -1.511987 0.245489 12 6 0 -1.408594 0.830510 1.066911 13 6 0 -2.986631 -0.392337 -0.483603 14 6 0 -0.757087 -2.421849 -0.974883 15 6 0 0.511199 -1.321411 0.858754 16 6 0 -3.938648 -0.805205 0.448273 17 6 0 -3.444250 -0.192412 -1.787720 18 6 0 2.681912 -0.902151 1.039718 19 6 0 -5.273832 -1.013481 0.145038 20 6 0 -4.773549 -0.390179 -2.146071 21 6 0 -3.368265 2.387856 1.456808 22 6 0 2.406113 -1.103388 2.373360 23 6 0 -5.667760 -0.798300 -1.167891 24 6 0 3.989032 -0.576218 0.466564 25 6 0 -3.050555 3.614138 -0.199711 26 6 0 5.140908 -0.485124 1.263994 27 6 0 4.106985 -0.347021 -0.913027 28 6 0 6.369453 -0.175237 0.708132 29 6 0 5.331612 -0.036798 -1.480228 30 6 0 6.476285 0.052297 -0.673534 31 6 0 7.738899 0.370283 -1.250841 32 1 0 -1.489815 -1.976848 1.000912 33 1 0 -0.365306 1.145857 1.161282 34 1 0 -1.727214 0.379026 2.007581 35 1 0 -0.107797 -1.976722 -1.729951 36 1 0 -1.746088 -2.578162 -1.413425 37 1 0 -0.346536 -3.395059 -0.696826 38 1 0 -1.053116 1.312591 -1.286193 39 1 0 -2.721558 0.121686 -2.533351 40 1 0 -5.977211 -1.328887 0.905380 41 1 0 -5.117913 -0.232832 -3.161446 42 1 0 -3.744973 1.896304 2.343506 43 1 0 3.077959 -1.061790 3.218894 44 1 0 -3.176507 4.393588 -0.937948 45 1 0 5.078575 -0.662247 2.333522 46 1 0 3.217605 -0.416221 -1.529976 47 1 0 7.253807 -0.108269 1.332983 48 1 0 5.413181 0.139014 -2.547791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414725 0.000000 3 F 8.734079 4.687530 0.000000 4 O 4.510887 4.262229 6.302394 0.000000 5 N 4.899717 3.402669 6.058202 2.986862 0.000000 6 N 2.573920 5.375374 8.717992 3.125564 4.925079 7 N 5.815148 4.544098 6.337911 2.862738 1.360675 8 N 6.981691 4.533831 5.846744 4.806465 2.197343 9 N 9.353578 12.912664 15.817121 9.602071 11.387632 10 C 3.773427 2.882963 5.668795 1.410384 2.465047 11 C 2.838588 3.135116 6.373968 2.385258 3.822825 12 C 3.505018 2.904468 6.375413 2.405093 1.448144 13 C 4.958726 2.372706 4.139338 2.420965 2.836560 14 C 3.988238 4.146264 6.382568 2.804881 5.003284 15 C 1.757533 4.173297 7.835312 2.986778 4.308498 16 C 5.198140 1.358443 3.591948 3.734843 3.305333 17 C 6.198043 3.618516 3.614415 2.754166 3.631792 18 C 2.544580 6.278152 9.965316 4.348231 5.711738 19 C 6.517674 2.341147 2.346802 4.868585 4.336188 20 C 7.357495 4.115001 2.357407 4.142057 4.592826 21 C 5.756607 3.410856 5.744167 4.214046 1.346627 22 C 1.711715 5.997444 10.129142 5.040644 5.787789 23 C 7.468418 3.596451 1.342650 4.997302 4.864160 24 C 3.977893 7.663802 11.126812 5.173097 6.745593 25 C 6.935606 5.035146 6.176626 4.070260 2.088794 26 C 4.693564 8.725909 12.417334 6.503774 7.793624 27 C 4.983679 8.135366 11.097199 4.978264 6.985719 28 C 6.068332 10.013715 13.530731 7.452869 8.875196 29 C 6.297212 9.501914 12.325085 6.160531 8.172277 30 C 6.767414 10.372407 13.497987 7.313200 9.053402 31 C 8.187218 11.764626 14.760277 8.548657 10.319988 32 H 2.793672 2.398824 6.087611 3.301297 4.048070 33 H 3.184903 3.891896 7.419665 2.540036 2.078898 34 H 3.146329 2.310723 6.439425 3.352453 2.058340 35 H 4.436547 4.985056 6.922870 2.504552 5.191443 36 H 4.848402 3.958456 5.446466 3.101516 5.126685 37 H 3.965825 4.683024 7.077278 3.830963 5.918825 38 H 5.104081 4.558523 6.340872 0.973974 2.530159 39 H 6.392888 4.494381 4.501431 2.334753 3.894222 40 H 6.936328 2.579491 2.610270 5.839561 5.008906 41 H 8.311201 5.198432 2.597810 4.765302 5.416310 42 H 5.621401 2.971424 5.776279 4.859566 2.131446 43 H 2.445963 6.798434 11.084826 6.070069 6.575010 44 H 7.891792 6.037788 6.603889 4.674628 3.129705 45 H 4.412206 8.662648 12.632265 6.953181 7.923372 46 H 4.920539 7.543648 10.190329 4.115648 6.417884 47 H 6.764603 10.855147 14.514985 8.470681 9.731554 48 H 7.126178 10.006107 12.466076 6.367873 8.569898 6 7 8 9 10 6 N 0.000000 7 N 5.271197 0.000000 8 N 7.107492 2.270318 0.000000 9 N 7.617731 11.103676 13.236334 0.000000 10 C 3.252400 2.980294 4.405115 10.449875 0.000000 11 C 2.488152 4.476983 5.837213 10.051541 1.558477 12 C 3.637962 2.430138 3.608521 10.561528 1.545891 13 C 4.677029 3.325479 4.139061 11.871547 1.529523 14 C 2.976093 5.401689 6.881058 10.037503 2.540293 15 C 1.299937 4.944526 6.483509 8.875955 2.538171 16 C 5.544100 4.126950 4.245100 12.978125 2.567506 17 C 5.483146 3.638381 4.488184 12.247592 2.547286 18 C 1.377254 6.108235 7.885106 6.864555 4.422496 19 C 6.869535 5.014905 4.691888 14.268209 3.859386 20 C 6.818592 4.608987 4.914473 13.593988 3.840453 21 C 6.156072 2.211015 1.323866 12.675810 3.516302 22 C 2.317817 6.444672 7.920245 7.769690 4.746153 23 C 7.395121 5.193390 4.990898 14.524442 4.326153 24 C 2.450580 6.918246 8.859393 5.400694 5.556323 25 C 6.582022 1.328202 1.355046 12.291377 4.068974 26 C 3.740794 8.012615 9.866218 4.835907 6.811209 27 C 2.832189 6.909041 9.027520 4.838343 5.686340 28 C 4.876295 8.944267 10.889843 3.515098 7.933008 29 C 4.216733 7.966583 10.133386 3.516495 6.986919 30 C 5.075863 8.931586 11.020941 2.593334 8.018529 31 C 6.466784 10.099822 12.219150 1.169047 9.342985 32 H 3.324182 4.946970 5.918569 10.936367 2.138343 33 H 3.082268 2.718913 4.224159 9.599244 2.159908 34 H 4.035293 3.308249 3.924499 11.148856 2.202068 35 H 2.744566 5.335704 7.082096 9.258125 2.812341 36 H 4.021617 5.490159 6.761844 11.004491 2.756422 37 H 3.189185 6.413158 7.842200 10.023786 3.494045 38 H 3.837247 2.039587 4.133822 9.861918 1.932887 39 H 5.239571 3.574874 4.860733 11.536700 2.711173 40 H 7.610975 5.821930 5.182786 15.112849 4.721209 41 H 7.551576 5.212382 5.547045 13.994194 4.712459 42 H 6.455157 3.238411 2.154350 13.225337 3.901302 43 H 3.360587 7.263506 8.637900 7.730644 5.753712 44 H 7.314204 2.102184 2.147144 12.554864 4.909810 45 H 4.099583 8.299558 9.985098 5.639669 7.058022 46 H 2.452117 6.266435 8.431487 5.659008 4.950552 47 H 5.843353 9.839334 11.717831 3.494175 8.893530 48 H 4.848849 8.214628 10.444619 3.496445 7.352612 11 12 13 14 15 11 C 0.000000 12 C 2.545435 0.000000 13 C 2.523916 2.527776 0.000000 14 C 1.524779 3.895026 3.054691 0.000000 15 C 1.500905 2.891314 3.860041 2.486311 0.000000 16 C 3.179462 3.075622 1.394700 3.842036 4.498455 17 C 3.553779 3.652285 1.396462 3.584959 4.891220 18 C 3.666671 4.442420 5.891757 4.265538 2.218225 19 C 4.457556 4.380665 2.451999 4.861965 5.837019 20 C 4.733765 4.810016 2.440672 4.650948 6.150180 21 C 4.800107 2.533310 3.411790 5.988709 5.400608 22 C 3.907299 4.471997 6.144063 4.791128 2.435624 23 C 5.075663 5.078175 2.796696 5.175700 6.523838 24 C 4.929104 5.610140 7.042479 5.292426 3.578331 25 C 5.598050 3.471160 4.017028 6.503385 6.177870 26 C 6.158525 6.683241 8.313820 6.599229 4.722055 27 C 5.217778 5.977319 7.106746 5.288472 4.125327 28 C 7.352192 7.851004 9.434176 7.659464 5.971226 29 C 6.580995 7.257446 8.385275 6.558667 5.509760 30 C 7.543099 8.112094 9.475260 7.650744 6.310090 31 C 8.914694 9.447773 10.779946 8.947287 7.716986 32 H 1.096384 2.809309 2.637218 2.153760 2.110418 33 H 2.851891 1.093983 3.455869 4.176747 2.635753 34 H 2.731032 1.090971 2.896054 4.204895 3.036739 35 H 2.159251 4.170739 3.514448 1.090799 2.741165 36 H 2.167948 4.229068 2.679804 1.093103 3.440576 37 H 2.163968 4.700443 4.003986 1.092248 2.730486 38 H 3.219851 2.428140 2.699890 3.759067 3.739765 39 H 3.729730 3.897203 2.129777 3.571769 4.903021 40 H 5.177324 5.055824 3.427823 5.655055 6.488581 41 H 5.612307 5.724400 3.426171 5.346928 7.002422 42 H 4.942244 2.867801 3.715576 6.211732 5.538337 43 H 4.943318 5.323625 7.136939 5.843382 3.496558 44 H 6.458367 4.454268 4.811191 7.232229 7.034808 45 H 6.338388 6.776133 8.547315 6.935178 4.844622 46 H 4.567364 5.449759 6.291900 4.486519 3.721564 47 H 8.291554 8.717184 10.404194 8.651782 6.867268 48 H 7.049665 7.751183 8.666028 6.863255 6.145471 16 17 18 19 20 16 C 0.000000 17 C 2.370571 0.000000 18 C 6.647633 6.784394 0.000000 19 C 1.384936 2.785154 8.006667 0.000000 20 C 2.756796 1.390885 8.123747 2.426514 0.000000 21 C 3.396780 4.146145 6.899475 4.113517 4.761621 22 C 6.637082 7.236795 1.376649 7.997190 8.513604 23 C 2.366825 2.386480 8.637207 1.387539 1.386727 24 C 7.931007 7.777068 1.464002 9.278752 9.145671 25 C 4.554029 4.143258 7.402313 5.145549 4.774052 26 C 9.121743 9.116116 2.504171 10.487995 10.484942 27 C 8.172837 7.603297 2.480366 9.463794 8.965831 28 C 10.330602 10.126121 3.773104 11.686994 11.504745 29 C 9.499857 8.782626 3.757642 10.773619 10.133237 30 C 10.510213 9.985905 4.271237 11.826715 11.354422 31 C 11.858915 11.210160 5.695513 13.160337 12.567462 32 H 2.770368 3.844541 4.308107 3.997422 4.817045 33 H 4.133254 4.468497 3.673507 5.457941 5.721065 34 H 2.953690 4.204648 4.692395 4.241066 5.208133 35 H 4.559883 3.784048 4.075322 5.579546 4.945656 36 H 3.378848 2.952229 5.332364 4.161973 3.806516 37 H 4.574042 4.587246 4.289717 5.537047 5.543289 38 H 3.977401 2.869509 4.925990 5.027273 4.180961 39 H 3.351196 1.084853 6.558395 3.869945 2.150037 40 H 2.153817 3.867849 8.670672 1.082747 3.411939 41 H 3.840358 2.165619 8.884539 3.400965 1.083666 42 H 3.305687 4.638986 7.129942 3.954430 5.142205 43 H 7.548175 8.268084 2.220619 8.899626 9.533104 44 H 5.434143 4.671744 8.141075 5.899833 5.185994 45 H 9.213300 9.478603 2.734131 10.587028 10.826131 46 H 7.434832 6.670594 2.669536 8.675649 8.014910 47 H 11.248977 11.144249 4.649567 12.616353 12.523600 48 H 9.865325 8.896158 4.627534 11.081147 10.208373 21 22 23 24 25 21 C 0.000000 22 C 6.809720 0.000000 23 C 4.725284 8.821618 0.000000 24 C 7.993507 2.533656 9.796652 0.000000 25 C 2.085369 7.658392 5.220799 8.219416 0.000000 26 C 8.983164 3.015303 11.083296 1.403927 9.276123 27 C 8.305121 3.776956 9.788475 1.403466 8.211575 28 C 10.097184 4.398013 12.198449 2.426014 10.194120 29 C 9.496999 4.954423 11.030124 2.425592 9.231998 30 C 10.339650 5.213969 12.183831 2.807362 10.181939 31 C 11.609094 6.614012 13.457748 4.231648 11.315467 32 H 4.773580 4.221943 4.852618 5.680234 5.927608 33 H 3.263075 3.769482 6.109076 4.733755 3.892977 34 H 2.651753 4.406329 5.195923 5.996891 4.133923 35 H 6.311547 4.890768 5.711197 4.854905 6.500705 36 H 5.960791 5.809945 4.313665 6.358753 6.443548 37 H 6.871032 4.717507 5.939737 5.300612 7.529122 38 H 3.747021 5.585297 5.075903 5.662421 3.235324 39 H 4.634126 7.202056 3.375050 7.383670 4.213232 40 H 4.574369 8.513867 2.162345 10.004252 5.849789 41 H 5.590845 9.380986 2.143910 9.809017 5.276838 42 H 1.081557 6.843603 4.825754 8.333734 3.146605 43 H 7.520559 1.080757 9.787794 2.939585 8.432665 44 H 3.129631 8.505712 5.763239 8.832699 1.080926 45 H 9.023351 2.708920 11.303190 2.163339 9.528247 46 H 7.756121 4.045584 8.900943 2.146363 7.569889 47 H 10.912121 5.056954 13.179431 3.410046 11.062791 48 H 9.909990 5.899470 11.205799 3.409706 9.445887 26 27 28 29 30 26 C 0.000000 27 C 2.414020 0.000000 28 C 1.383595 2.788625 0.000000 29 C 2.787135 1.384799 2.425943 0.000000 30 C 2.413725 2.414621 1.404345 1.403199 0.000000 31 C 3.715599 3.717452 2.451642 2.452216 1.424287 32 H 6.801540 6.135444 8.068434 7.513436 8.389276 33 H 5.743609 5.151003 6.878053 6.389924 7.167272 34 H 6.962096 6.564676 8.218990 7.884463 8.636696 35 H 6.223944 4.592132 7.151529 5.780385 6.970156 36 H 7.679850 6.283856 8.725655 7.520428 8.664535 37 H 6.513415 5.401030 7.579292 6.643268 7.644324 38 H 6.935500 5.433249 7.828505 6.528649 7.658692 39 H 8.752509 7.033785 9.656182 8.123283 9.384244 40 H 11.155855 10.293768 12.402013 11.629708 12.628942 41 H 11.175490 9.495639 12.121738 10.585721 11.861552 42 H 9.262583 8.791516 10.453103 10.037043 10.815591 43 H 2.899990 4.317704 4.233655 5.311433 5.285906 44 H 9.890894 8.690411 10.710233 9.607834 10.587403 45 H 1.085886 3.403445 2.132004 3.872971 3.392131 46 H 3.392656 1.084625 3.873158 2.148364 3.401764 47 H 2.147352 3.873507 1.084899 3.407946 2.157876 48 H 3.872129 2.148216 3.407968 1.085013 2.156514 31 32 33 34 35 31 C 0.000000 32 H 9.785121 0.000000 33 H 8.491054 3.322880 0.000000 34 H 10.011229 2.572914 1.777370 0.000000 35 H 8.204184 3.060651 4.263337 4.705445 0.000000 36 H 9.934020 2.501255 4.733285 4.522013 1.773673 37 H 8.936386 2.490124 4.906407 4.843945 1.770882 38 H 8.842439 4.030132 2.547747 3.489254 3.451105 39 H 10.541717 4.290926 4.500128 4.655642 3.446812 40 H 13.988143 4.534942 6.138674 4.711081 6.466427 41 H 13.011986 5.790501 6.570695 6.212089 5.494687 42 H 12.129609 4.678633 3.658275 2.546827 6.694956 43 H 6.614660 5.159587 4.578597 5.160709 5.956275 44 H 11.637482 6.869248 4.780938 5.185875 7.115132 45 H 4.581605 6.829917 5.854846 6.892695 6.718490 46 H 4.597675 5.567832 4.745546 6.131718 3.678784 47 H 2.672166 8.947222 7.723549 9.019495 8.189377 48 H 2.672926 8.044968 6.939875 8.473149 5.968785 36 37 38 39 40 36 H 0.000000 37 H 1.771885 0.000000 38 H 3.954030 4.796725 0.000000 39 H 3.081389 4.623964 2.399449 0.000000 40 H 4.983969 6.208109 6.002258 4.952606 0.000000 41 H 4.463783 6.232180 4.735766 2.502539 4.298698 42 H 6.175024 6.985092 4.556482 5.289648 4.177672 43 H 6.857783 5.701243 6.557383 8.253686 9.349855 44 H 7.132845 8.290349 3.758006 4.582732 6.632384 45 H 8.017877 6.788453 7.389178 9.227300 11.167560 46 H 5.415332 4.719186 4.613813 6.047293 9.555551 47 H 9.728372 8.525745 8.825185 10.700903 13.294081 48 H 7.741121 7.006431 6.691928 8.134770 11.992503 41 42 43 44 45 41 H 0.000000 42 H 6.059924 0.000000 43 H 10.419608 7.487925 0.000000 44 H 5.487875 4.162634 9.282178 0.000000 45 H 11.590834 9.187017 2.223956 10.218139 0.000000 46 H 8.495656 8.296332 4.794584 8.023056 4.295388 47 H 13.163391 11.225535 4.680125 11.585133 2.457561 48 H 10.555509 10.530178 6.336391 9.719863 4.957943 46 47 48 46 H 0.000000 47 H 4.958054 0.000000 48 H 2.482899 4.302262 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933201 0.0608248 0.0595280 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.4013790915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000166 -0.000118 0.000364 Rot= 1.000000 0.000048 -0.000007 0.000015 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3611 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3349 2804. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192428 A.U. after 8 cycles NFock= 8 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 0.000000977 -0.000014521 0.000019769 2 9 0.000000255 -0.000025655 0.000038322 3 9 0.000091130 0.000018631 0.000020399 4 8 -0.000008585 0.000054541 0.000032558 5 7 0.000104501 -0.000027903 0.000001397 6 7 -0.000065959 -0.000011150 0.000034585 7 7 0.000018841 -0.000014944 -0.000015753 8 7 0.000071142 -0.000079217 0.000010261 9 7 -0.000006799 -0.000002061 0.000007712 10 6 -0.000019428 0.000063271 -0.000015677 11 6 0.000013323 -0.000062820 -0.000015521 12 6 -0.000058632 0.000031373 0.000031474 13 6 -0.000008240 -0.000009713 0.000025707 14 6 -0.000008341 -0.000035544 -0.000027680 15 6 0.000014012 0.000004590 -0.000031965 16 6 -0.000049884 -0.000008378 -0.000069735 17 6 -0.000054501 -0.000001475 -0.000075526 18 6 0.000000253 -0.000010646 0.000027615 19 6 0.000064943 0.000004213 0.000042407 20 6 0.000054591 0.000006405 0.000013005 21 6 -0.000140307 0.000023469 0.000052940 22 6 0.000031455 0.000010043 -0.000018552 23 6 -0.000132498 -0.000020053 -0.000056395 24 6 0.000029513 -0.000003920 0.000043025 25 6 -0.000010958 0.000049550 -0.000027276 26 6 0.000027024 0.000010769 0.000012806 27 6 0.000036797 0.000010852 -0.000120671 28 6 -0.000025218 -0.000016863 0.000048835 29 6 -0.000044243 -0.000007126 0.000020824 30 6 0.000011413 0.000007434 -0.000031557 31 6 -0.000020367 0.000002487 0.000014481 32 1 -0.000008575 0.000016747 0.000002091 33 1 0.000001636 -0.000004456 -0.000021790 34 1 0.000035439 0.000024793 -0.000001565 35 1 0.000007966 0.000009981 0.000003058 36 1 0.000014331 0.000001505 0.000003445 37 1 -0.000003797 0.000011071 -0.000006465 38 1 -0.000012073 -0.000016747 -0.000000257 39 1 0.000017205 0.000018905 0.000020718 40 1 -0.000010822 -0.000001222 -0.000001636 41 1 -0.000009331 0.000002515 -0.000011786 42 1 0.000016810 -0.000008649 0.000004397 43 1 0.000011881 -0.000016811 0.000000352 44 1 0.000006237 0.000000874 0.000003568 45 1 -0.000002594 0.000006785 0.000004495 46 1 0.000016563 0.000006516 0.000011385 47 1 0.000003817 -0.000002714 0.000013649 48 1 -0.000000903 0.000005269 -0.000015473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140307 RMS 0.000034731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095160 RMS 0.000022636 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= -1.30D-06 DEPred=-1.18D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-03 DXNew= 2.1213D-01 2.5551D-02 Trust test= 1.10D+00 RLast= 8.52D-03 DXMaxT set to 1.26D-01 ITU= 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00355 0.00443 0.00474 0.00722 0.00922 Eigenvalues --- 0.00992 0.01080 0.01273 0.01506 0.01654 Eigenvalues --- 0.01687 0.01698 0.01758 0.01761 0.01801 Eigenvalues --- 0.01947 0.02040 0.02044 0.02120 0.02129 Eigenvalues --- 0.02139 0.02159 0.02171 0.02172 0.02189 Eigenvalues --- 0.02207 0.02214 0.02229 0.02236 0.02256 Eigenvalues --- 0.02260 0.02271 0.02277 0.02343 0.02454 Eigenvalues --- 0.02544 0.02583 0.02799 0.03902 0.04883 Eigenvalues --- 0.04941 0.05410 0.05638 0.05695 0.05804 Eigenvalues --- 0.06234 0.06591 0.07566 0.09269 0.12626 Eigenvalues --- 0.14361 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16028 0.16078 0.16238 0.16864 Eigenvalues --- 0.17151 0.19004 0.19821 0.21845 0.22116 Eigenvalues --- 0.22352 0.22631 0.23252 0.23602 0.23793 Eigenvalues --- 0.24155 0.24473 0.24671 0.24907 0.24945 Eigenvalues --- 0.25000 0.25000 0.25016 0.25409 0.26891 Eigenvalues --- 0.27168 0.27912 0.28412 0.29542 0.29587 Eigenvalues --- 0.30329 0.32364 0.33249 0.33463 0.34309 Eigenvalues --- 0.34355 0.34510 0.34574 0.34824 0.35203 Eigenvalues --- 0.35326 0.35358 0.35378 0.35465 0.35554 Eigenvalues --- 0.35664 0.35709 0.35849 0.35902 0.36305 Eigenvalues --- 0.36505 0.39403 0.41414 0.41920 0.42170 Eigenvalues --- 0.42754 0.42983 0.44775 0.45267 0.45848 Eigenvalues --- 0.46356 0.46714 0.46978 0.47055 0.47465 Eigenvalues --- 0.47764 0.48094 0.48383 0.49479 0.51130 Eigenvalues --- 0.52389 0.52974 0.54593 0.55424 0.59000 Eigenvalues --- 0.61892 0.64496 1.22217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-9.62636892D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76981 -0.41669 -0.11271 -0.19644 -0.05429 RFO-DIIS coefs: 0.04316 -0.03286 Iteration 1 RMS(Cart)= 0.00348379 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000519 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 3.32126 0.00003 -0.00019 0.00021 0.00002 3.32127 R2 3.23467 0.00003 0.00016 0.00003 0.00019 3.23486 R3 2.56709 0.00004 0.00002 0.00008 0.00010 2.56719 R4 2.53724 -0.00010 -0.00005 -0.00018 -0.00023 2.53701 R5 2.66524 -0.00002 0.00017 -0.00018 -0.00001 2.66523 R6 1.84054 -0.00001 -0.00001 -0.00001 -0.00002 1.84052 R7 2.57130 0.00002 0.00009 -0.00002 0.00008 2.57138 R8 2.73659 -0.00008 -0.00003 -0.00018 -0.00022 2.73638 R9 2.54476 0.00006 -0.00008 0.00020 0.00012 2.54488 R10 2.45652 -0.00004 -0.00006 -0.00005 -0.00011 2.45642 R11 2.60263 0.00003 -0.00011 0.00009 -0.00001 2.60262 R12 2.50994 0.00000 0.00003 0.00001 0.00004 2.50998 R13 2.50174 -0.00005 0.00002 -0.00014 -0.00012 2.50162 R14 2.56067 0.00002 -0.00006 0.00003 -0.00003 2.56064 R15 2.20918 -0.00001 -0.00005 0.00001 -0.00004 2.20914 R16 2.94509 0.00008 -0.00004 0.00034 0.00030 2.94540 R17 2.92131 0.00001 0.00009 -0.00007 0.00002 2.92133 R18 2.89038 0.00005 -0.00013 0.00026 0.00014 2.89052 R19 2.88142 0.00002 -0.00001 0.00009 0.00008 2.88150 R20 2.83630 0.00003 0.00005 0.00005 0.00010 2.83640 R21 2.07187 0.00000 0.00023 -0.00014 0.00009 2.07195 R22 2.06733 -0.00000 0.00000 -0.00000 0.00000 2.06733 R23 2.06164 -0.00002 0.00003 -0.00004 -0.00001 2.06162 R24 2.63560 0.00001 -0.00008 0.00006 -0.00001 2.63559 R25 2.63893 0.00005 -0.00013 0.00019 0.00005 2.63898 R26 2.06131 0.00000 -0.00007 0.00006 -0.00001 2.06130 R27 2.06566 -0.00002 0.00003 -0.00008 -0.00004 2.06562 R28 2.06405 -0.00001 0.00002 -0.00004 -0.00003 2.06402 R29 2.61715 -0.00003 -0.00000 -0.00009 -0.00009 2.61706 R30 2.62839 -0.00002 0.00006 -0.00008 -0.00003 2.62837 R31 2.05008 0.00000 0.00003 -0.00003 0.00000 2.05008 R32 2.60149 -0.00002 0.00001 -0.00005 -0.00004 2.60145 R33 2.76656 0.00003 0.00003 0.00007 0.00010 2.76666 R34 2.62207 0.00004 0.00002 0.00008 0.00010 2.62217 R35 2.04610 0.00001 -0.00001 0.00003 0.00002 2.04612 R36 2.62053 0.00002 -0.00005 0.00006 0.00002 2.62055 R37 2.04783 0.00001 -0.00002 0.00004 0.00003 2.04786 R38 2.04385 -0.00000 0.00009 -0.00006 0.00004 2.04388 R39 2.04234 0.00001 0.00001 0.00002 0.00003 2.04236 R40 2.65304 0.00001 -0.00008 0.00005 -0.00003 2.65301 R41 2.65217 0.00009 -0.00008 0.00024 0.00016 2.65232 R42 2.04265 0.00000 0.00007 -0.00005 0.00003 2.04268 R43 2.61462 -0.00004 -0.00002 -0.00009 -0.00011 2.61451 R44 2.05203 0.00000 0.00008 -0.00003 0.00005 2.05208 R45 2.61689 -0.00005 0.00004 -0.00014 -0.00010 2.61679 R46 2.04964 -0.00002 0.00003 -0.00007 -0.00004 2.04960 R47 2.65383 0.00004 -0.00006 0.00012 0.00006 2.65389 R48 2.05016 0.00001 0.00004 0.00002 0.00005 2.05021 R49 2.65166 0.00001 -0.00007 0.00006 -0.00001 2.65166 R50 2.05038 0.00002 0.00003 0.00004 0.00007 2.05045 R51 2.69151 -0.00003 0.00013 -0.00014 -0.00001 2.69150 A1 1.55640 0.00001 0.00002 0.00002 0.00004 1.55644 A2 1.86560 -0.00001 0.00010 -0.00013 -0.00002 1.86557 A3 2.09046 -0.00004 0.00016 -0.00023 -0.00007 2.09040 A4 1.91127 0.00002 -0.00006 0.00011 0.00005 1.91132 A5 2.26897 0.00001 -0.00021 0.00006 -0.00015 2.26882 A6 1.95251 0.00003 0.00010 0.00008 0.00018 1.95269 A7 1.77911 -0.00001 0.00024 -0.00018 0.00006 1.77916 A8 1.78424 0.00006 0.00035 -0.00003 0.00032 1.78456 A9 1.86420 0.00004 0.00041 -0.00021 0.00020 1.86441 A10 1.89898 -0.00006 0.00002 -0.00052 -0.00050 1.89848 A11 1.93392 -0.00002 -0.00008 0.00009 0.00001 1.93392 A12 1.92265 0.00000 -0.00004 0.00017 0.00013 1.92277 A13 1.91346 -0.00004 -0.00044 0.00030 -0.00014 1.91333 A14 1.92956 0.00007 0.00014 0.00015 0.00029 1.92985 A15 1.93643 0.00002 0.00003 0.00010 0.00013 1.93656 A16 1.95667 0.00001 0.00006 0.00002 0.00008 1.95675 A17 1.84994 -0.00002 -0.00008 -0.00013 -0.00021 1.84973 A18 1.92885 -0.00003 0.00006 -0.00023 -0.00017 1.92868 A19 1.90974 0.00001 -0.00005 0.00020 0.00015 1.90989 A20 1.87923 0.00001 -0.00003 0.00005 0.00002 1.87925 A21 1.93374 -0.00005 0.00009 -0.00033 -0.00025 1.93349 A22 1.90119 0.00001 0.00016 -0.00019 -0.00004 1.90115 A23 1.87599 0.00002 -0.00012 0.00033 0.00022 1.87620 A24 1.89536 -0.00001 -0.00016 -0.00023 -0.00039 1.89498 A25 1.95654 0.00004 0.00008 0.00038 0.00046 1.95700 A26 1.90015 -0.00001 -0.00005 0.00004 -0.00001 1.90014 A27 2.14223 0.00005 -0.00009 0.00014 0.00006 2.14228 A28 2.11156 -0.00004 0.00001 -0.00006 -0.00005 2.11152 A29 2.02937 -0.00001 0.00008 -0.00009 -0.00000 2.02936 A30 1.92302 -0.00001 -0.00026 0.00001 -0.00025 1.92277 A31 1.93268 0.00000 0.00003 0.00004 0.00007 1.93275 A32 1.92805 -0.00000 0.00008 -0.00006 0.00002 1.92807 A33 1.89568 0.00001 0.00007 0.00004 0.00011 1.89579 A34 1.89239 0.00001 0.00004 -0.00002 0.00001 1.89241 A35 1.89104 -0.00000 0.00005 -0.00001 0.00003 1.89107 A36 1.98675 -0.00002 -0.00001 -0.00010 -0.00011 1.98664 A37 2.11157 0.00005 0.00019 0.00015 0.00034 2.11190 A38 2.18484 -0.00003 -0.00018 -0.00005 -0.00022 2.18462 A39 2.07758 0.00002 -0.00013 0.00011 -0.00002 2.07756 A40 2.04482 -0.00002 0.00019 -0.00016 0.00003 2.04484 A41 2.16072 0.00001 -0.00005 0.00005 -0.00000 2.16072 A42 2.13346 0.00000 -0.00004 0.00003 -0.00001 2.13345 A43 2.05444 -0.00003 -0.00013 -0.00010 -0.00024 2.05420 A44 2.09527 0.00002 0.00017 0.00007 0.00024 2.09551 A45 2.00065 -0.00001 -0.00004 -0.00001 -0.00005 2.00061 A46 2.07983 0.00004 -0.00010 0.00019 0.00009 2.07992 A47 2.20270 -0.00003 0.00014 -0.00018 -0.00004 2.20266 A48 2.04605 0.00001 0.00003 0.00003 0.00005 2.04610 A49 2.11337 0.00000 0.00001 0.00003 0.00004 2.11341 A50 2.12377 -0.00001 -0.00004 -0.00005 -0.00009 2.12368 A51 2.06734 0.00000 0.00001 0.00002 0.00004 2.06738 A52 2.12289 0.00001 0.00001 0.00004 0.00006 2.12294 A53 2.09296 -0.00001 -0.00003 -0.00006 -0.00009 2.09287 A54 1.93267 -0.00005 -0.00015 -0.00007 -0.00022 1.93245 A55 2.13591 0.00001 -0.00004 0.00000 -0.00004 2.13587 A56 2.21457 0.00004 0.00020 0.00006 0.00026 2.21483 A57 1.92843 -0.00001 -0.00007 0.00001 -0.00006 1.92837 A58 2.10528 0.00001 0.00007 0.00003 0.00009 2.10538 A59 2.24945 -0.00000 -0.00000 -0.00004 -0.00004 2.24941 A60 2.06871 0.00000 -0.00002 0.00003 0.00001 2.06872 A61 2.08504 0.00001 0.00006 0.00001 0.00007 2.08511 A62 2.12943 -0.00001 -0.00004 -0.00004 -0.00008 2.12935 A63 2.12307 -0.00005 0.00011 -0.00024 -0.00013 2.12294 A64 2.09005 0.00003 -0.00006 0.00014 0.00008 2.09013 A65 2.07007 0.00002 -0.00005 0.00010 0.00005 2.07012 A66 2.01722 -0.00003 -0.00038 0.00016 -0.00021 2.01700 A67 2.11502 0.00001 0.00022 -0.00014 0.00008 2.11510 A68 2.15092 0.00002 0.00016 -0.00003 0.00013 2.15105 A69 2.11164 -0.00001 0.00003 -0.00005 -0.00002 2.11162 A70 2.09643 0.00000 -0.00005 0.00004 -0.00001 2.09642 A71 2.07511 0.00000 0.00003 0.00001 0.00003 2.07514 A72 2.11009 -0.00001 -0.00004 -0.00004 -0.00009 2.11000 A73 2.07123 0.00001 -0.00010 0.00007 -0.00003 2.07119 A74 2.10187 0.00001 0.00014 -0.00002 0.00012 2.10199 A75 2.09336 -0.00001 0.00012 -0.00009 0.00003 2.09338 A76 2.10161 -0.00000 0.00004 -0.00004 0.00000 2.10161 A77 2.08822 0.00001 -0.00015 0.00013 -0.00003 2.08819 A78 2.09458 -0.00001 0.00016 -0.00010 0.00006 2.09464 A79 2.10109 0.00000 -0.00001 0.00000 -0.00001 2.10108 A80 2.08752 0.00001 -0.00015 0.00010 -0.00005 2.08747 A81 2.08664 0.00002 -0.00021 0.00019 -0.00003 2.08661 A82 2.09716 -0.00001 0.00010 -0.00010 -0.00000 2.09716 A83 2.09938 -0.00001 0.00011 -0.00009 0.00003 2.09941 A84 3.14123 -0.00000 -0.00001 -0.00000 -0.00001 3.14122 A85 3.14181 0.00001 -0.00006 0.00037 0.00031 3.14212 D1 0.00732 0.00000 -0.00008 0.00046 0.00038 0.00769 D2 -3.12677 -0.00000 0.00015 -0.00011 0.00004 -3.12673 D3 -0.00675 -0.00000 0.00017 -0.00048 -0.00030 -0.00706 D4 -3.14130 0.00001 0.00040 0.00009 0.00049 -3.14081 D5 -2.86630 -0.00002 -0.00189 0.00105 -0.00084 -2.86714 D6 -0.79120 -0.00002 -0.00169 0.00085 -0.00084 -0.79204 D7 1.33368 0.00001 -0.00156 0.00076 -0.00080 1.33287 D8 3.00564 -0.00000 -0.00082 0.00017 -0.00066 3.00499 D9 0.01669 0.00001 -0.00013 0.00048 0.00036 0.01705 D10 -1.03443 0.00002 -0.00066 0.00071 0.00005 -1.03438 D11 1.04945 -0.00001 -0.00070 0.00010 -0.00060 1.04885 D12 3.10562 -0.00001 -0.00074 0.00023 -0.00051 3.10511 D13 1.91896 0.00002 -0.00149 0.00031 -0.00118 1.91778 D14 -2.28035 -0.00002 -0.00153 -0.00030 -0.00183 -2.28218 D15 -0.22418 -0.00002 -0.00157 -0.00017 -0.00174 -0.22592 D16 -0.02360 -0.00000 0.00011 -0.00043 -0.00032 -0.02392 D17 3.12611 -0.00000 -0.00095 0.00044 -0.00051 3.12560 D18 -2.99205 0.00001 0.00086 -0.00004 0.00082 -2.99122 D19 0.15766 0.00001 -0.00020 0.00084 0.00063 0.15830 D20 -0.00563 -0.00000 -0.00004 -0.00030 -0.00034 -0.00597 D21 3.12809 0.00000 -0.00028 0.00029 0.00002 3.12811 D22 0.00024 -0.00000 0.00018 -0.00008 0.00010 0.00034 D23 3.14101 -0.00000 -0.00022 0.00010 -0.00011 3.14089 D24 -0.00510 -0.00001 0.00011 -0.00041 -0.00030 -0.00540 D25 3.12759 -0.00000 -0.00015 -0.00008 -0.00023 3.12736 D26 0.01883 0.00000 -0.00004 0.00016 0.00013 0.01896 D27 -3.13133 -0.00000 0.00108 -0.00076 0.00032 -3.13101 D28 -0.00835 0.00000 -0.00005 0.00016 0.00012 -0.00824 D29 -3.14084 -0.00000 0.00021 -0.00017 0.00005 -3.14079 D30 -0.93247 -0.00001 -0.00108 -0.00021 -0.00129 -0.93376 D31 1.23341 -0.00002 -0.00094 -0.00042 -0.00135 1.23206 D32 -3.00403 -0.00001 -0.00099 -0.00043 -0.00141 -3.00544 D33 -2.99211 0.00004 -0.00132 0.00044 -0.00088 -2.99299 D34 -0.82623 0.00002 -0.00118 0.00023 -0.00095 -0.82718 D35 1.21952 0.00003 -0.00123 0.00022 -0.00101 1.21851 D36 1.16393 -0.00002 -0.00118 -0.00005 -0.00123 1.16270 D37 -2.95338 -0.00003 -0.00104 -0.00026 -0.00130 -2.95468 D38 -0.90763 -0.00003 -0.00109 -0.00027 -0.00136 -0.90899 D39 1.28555 -0.00003 0.00030 -0.00028 0.00001 1.28556 D40 -0.80183 -0.00000 0.00015 0.00030 0.00045 -0.80139 D41 -2.90195 -0.00001 0.00026 0.00016 0.00043 -2.90152 D42 -2.95956 -0.00001 0.00078 -0.00074 0.00004 -2.95952 D43 1.23625 0.00002 0.00063 -0.00016 0.00048 1.23672 D44 -0.86387 0.00001 0.00075 -0.00029 0.00046 -0.86341 D45 -0.84198 -0.00002 0.00030 -0.00015 0.00015 -0.84184 D46 -2.92936 0.00001 0.00015 0.00043 0.00058 -2.92878 D47 1.25371 0.00000 0.00026 0.00030 0.00056 1.25427 D48 -3.04730 -0.00000 -0.00009 0.00006 -0.00003 -3.04733 D49 0.08613 0.00001 0.00058 -0.00008 0.00050 0.08663 D50 1.18254 -0.00002 -0.00028 0.00007 -0.00020 1.18234 D51 -1.96721 -0.00001 0.00039 -0.00007 0.00033 -1.96688 D52 -0.94046 -0.00004 -0.00003 -0.00043 -0.00046 -0.94092 D53 2.19297 -0.00003 0.00064 -0.00057 0.00007 2.19304 D54 1.11920 0.00001 -0.00003 -0.00004 -0.00007 1.11912 D55 -0.97840 0.00001 0.00003 -0.00013 -0.00010 -0.97849 D56 -3.07347 0.00001 -0.00010 -0.00010 -0.00020 -3.07367 D57 -1.06244 -0.00000 -0.00017 0.00003 -0.00015 -1.06259 D58 3.12315 -0.00000 -0.00011 -0.00006 -0.00017 3.12298 D59 1.02808 -0.00001 -0.00024 -0.00003 -0.00027 1.02781 D60 -3.12888 -0.00000 -0.00014 -0.00002 -0.00016 -3.12905 D61 1.05671 -0.00000 -0.00008 -0.00011 -0.00019 1.05652 D62 -1.03836 -0.00000 -0.00021 -0.00008 -0.00029 -1.03865 D63 1.78623 -0.00001 -0.00143 0.00037 -0.00106 1.78518 D64 -1.34696 -0.00001 -0.00118 -0.00026 -0.00144 -1.34840 D65 -2.32686 0.00001 -0.00130 0.00034 -0.00096 -2.32781 D66 0.82314 -0.00000 -0.00105 -0.00029 -0.00134 0.82180 D67 -0.24190 0.00000 -0.00135 0.00049 -0.00086 -0.24276 D68 2.90809 -0.00000 -0.00109 -0.00015 -0.00124 2.90685 D69 0.00113 -0.00000 0.00010 0.00037 0.00047 0.00161 D70 3.12994 0.00001 0.00028 0.00010 0.00038 3.13032 D71 -3.13266 -0.00001 -0.00054 0.00051 -0.00004 -3.13269 D72 -0.00385 -0.00000 -0.00037 0.00024 -0.00013 -0.00398 D73 -3.13282 -0.00001 -0.00040 -0.00021 -0.00060 -3.13342 D74 0.01562 -0.00001 -0.00053 -0.00008 -0.00061 0.01502 D75 0.00112 0.00000 0.00023 -0.00034 -0.00010 0.00101 D76 -3.13363 -0.00000 0.00010 -0.00021 -0.00010 -3.13373 D77 3.13296 0.00001 0.00042 -0.00027 0.00015 3.13312 D78 -0.00621 0.00001 0.00031 -0.00022 0.00009 -0.00611 D79 0.00394 0.00000 0.00025 -0.00000 0.00025 0.00418 D80 -3.13523 0.00000 0.00014 0.00005 0.00019 -3.13504 D81 0.00130 0.00000 0.00000 0.00020 0.00021 0.00151 D82 -3.14074 -0.00000 -0.00015 0.00022 0.00007 -3.14068 D83 3.13589 0.00001 0.00014 0.00007 0.00021 3.13610 D84 -0.00616 0.00000 -0.00002 0.00009 0.00006 -0.00609 D85 0.00527 0.00000 -0.00024 0.00043 0.00019 0.00546 D86 3.13908 -0.00001 -0.00049 -0.00020 -0.00069 3.13839 D87 -3.13542 0.00001 0.00019 0.00023 0.00042 -3.13500 D88 -0.00161 -0.00001 -0.00006 -0.00040 -0.00046 -0.00207 D89 -3.09672 -0.00002 -0.00202 -0.00130 -0.00333 -3.10005 D90 0.04474 -0.00002 -0.00201 -0.00130 -0.00331 0.04143 D91 0.04393 -0.00002 -0.00247 -0.00110 -0.00356 0.04037 D92 -3.09779 -0.00002 -0.00246 -0.00109 -0.00355 -3.10134 D93 3.14087 0.00000 0.00008 -0.00004 0.00004 3.14091 D94 -0.00126 -0.00000 0.00001 -0.00014 -0.00013 -0.00139 D95 -0.00316 0.00000 0.00019 -0.00010 0.00010 -0.00306 D96 3.13790 0.00000 0.00012 -0.00020 -0.00007 3.13783 D97 3.13982 -0.00000 -0.00020 -0.00005 -0.00026 3.13956 D98 -0.00124 -0.00000 -0.00013 0.00005 -0.00009 -0.00133 D99 -0.00133 -0.00000 -0.00005 -0.00007 -0.00012 -0.00145 D100 3.14080 0.00000 0.00002 0.00003 0.00005 3.14085 D101 -3.14080 -0.00000 -0.00014 -0.00007 -0.00022 -3.14102 D102 0.00482 -0.00001 -0.00029 -0.00022 -0.00051 0.00430 D103 0.00092 -0.00000 -0.00016 -0.00008 -0.00023 0.00068 D104 -3.13665 -0.00001 -0.00030 -0.00023 -0.00053 -3.13718 D105 3.14134 0.00000 0.00012 0.00007 0.00019 3.14153 D106 0.00109 0.00000 0.00017 0.00003 0.00020 0.00129 D107 -0.00038 0.00000 0.00013 0.00008 0.00021 -0.00017 D108 -3.14062 0.00000 0.00018 0.00004 0.00021 -3.14041 D109 -0.00088 0.00000 0.00007 0.00003 0.00010 -0.00077 D110 -3.14049 -0.00000 -0.00001 -0.00003 -0.00003 -3.14052 D111 3.13674 0.00000 0.00022 0.00018 0.00039 3.13713 D112 -0.00287 0.00000 0.00014 0.00012 0.00026 -0.00262 D113 -0.00019 -0.00000 -0.00002 -0.00003 -0.00005 -0.00024 D114 -3.14135 -0.00000 -0.00004 -0.00005 -0.00010 -3.14144 D115 3.14003 -0.00000 -0.00007 0.00001 -0.00006 3.13997 D116 -0.00113 -0.00000 -0.00009 -0.00001 -0.00010 -0.00123 D117 0.00029 0.00000 0.00004 0.00002 0.00006 0.00035 D118 -3.14048 0.00000 -0.00002 0.00000 -0.00002 -3.14050 D119 3.13992 0.00000 0.00012 0.00007 0.00019 3.14011 D120 -0.00085 0.00000 0.00006 0.00006 0.00012 -0.00074 D121 0.00024 -0.00000 -0.00007 -0.00002 -0.00009 0.00015 D122 3.14101 -0.00000 -0.00001 -0.00000 -0.00001 3.14100 D123 3.14140 -0.00000 -0.00005 0.00001 -0.00004 3.14136 D124 -0.00101 0.00000 0.00002 0.00002 0.00004 -0.00097 Item Value Threshold Converged? Maximum Force 0.000095 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.020146 0.000006 NO RMS Displacement 0.003483 0.000004 NO Predicted change in Energy=-4.771828D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749995 -1.469344 2.594453 2 9 0 -3.558152 -1.008011 1.735221 3 9 0 -6.954295 -0.995309 -1.495683 4 8 0 -0.809313 0.375740 -1.213736 5 7 0 -2.236353 1.999326 0.846409 6 7 0 1.595728 -1.030250 0.203566 7 7 0 -2.019688 2.781389 -0.245827 8 7 0 -3.912024 3.420433 0.833228 9 7 0 8.776506 0.625496 -1.727080 10 6 0 -1.520568 -0.153530 -0.116849 11 6 0 -0.845125 -1.510427 0.246409 12 6 0 -1.410178 0.831259 1.069663 13 6 0 -2.986432 -0.391230 -0.483464 14 6 0 -0.756633 -2.419681 -0.974456 15 6 0 0.511569 -1.319965 0.859578 16 6 0 -3.939033 -0.806025 0.446948 17 6 0 -3.442832 -0.190525 -1.787918 18 6 0 2.682571 -0.901368 1.039611 19 6 0 -5.273641 -1.015288 0.142070 20 6 0 -4.771484 -0.389489 -2.147948 21 6 0 -3.371841 2.386154 1.458463 22 6 0 2.407182 -1.101641 2.373462 23 6 0 -5.666398 -0.799401 -1.171149 24 6 0 3.989714 -0.576466 0.465790 25 6 0 -3.053346 3.614062 -0.196959 26 6 0 5.141041 -0.481399 1.263521 27 6 0 4.108200 -0.352340 -0.914672 28 6 0 6.369625 -0.172826 0.707156 29 6 0 5.332909 -0.043451 -1.482301 30 6 0 6.477092 0.049466 -0.675349 31 6 0 7.739812 0.366108 -1.253152 32 1 0 -1.489443 -1.975710 1.001738 33 1 0 -0.367107 1.147212 1.164399 34 1 0 -1.728678 0.379059 2.010022 35 1 0 -0.107553 -1.973735 -1.729211 36 1 0 -1.745576 -2.576203 -1.412993 37 1 0 -0.345580 -3.392828 -0.696973 38 1 0 -1.053947 1.315966 -1.282520 39 1 0 -2.719487 0.125169 -2.532245 40 1 0 -5.977594 -1.332033 0.901338 41 1 0 -5.114947 -0.231597 -3.163560 42 1 0 -3.749217 1.893283 2.344169 43 1 0 3.079491 -1.060249 3.218657 44 1 0 -3.179261 4.393905 -0.934808 45 1 0 5.078141 -0.654088 2.333769 46 1 0 3.219166 -0.424434 -1.531748 47 1 0 7.253594 -0.102718 1.332255 48 1 0 5.414989 0.128353 -2.550516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417153 0.000000 3 F 8.735560 4.687504 0.000000 4 O 4.509776 4.262303 6.302386 0.000000 5 N 4.899551 3.403119 6.059061 2.986080 0.000000 6 N 2.573793 5.376704 8.717314 3.125664 4.927111 7 N 5.814385 4.544335 6.338449 2.861643 1.360715 8 N 6.981852 4.533204 5.846197 4.804896 2.197178 9 N 9.353548 12.915094 15.815772 9.602803 11.392687 10 C 3.773325 2.883062 5.668788 1.410380 2.464752 11 C 2.838910 3.135204 6.373554 2.385567 3.822811 12 C 3.504869 2.905112 6.376095 2.404671 1.448029 13 C 4.959515 2.372730 4.139256 2.421030 2.836536 14 C 3.988757 4.145319 6.380558 2.806137 5.003273 15 C 1.757541 4.174530 7.835291 2.986432 4.309170 16 C 5.199880 1.358498 3.591859 3.734914 3.305856 17 C 6.198416 3.618577 3.614340 2.754226 3.631903 18 C 2.544598 6.280277 9.965226 4.347624 5.713771 19 C 6.519550 2.341172 2.346750 4.868612 4.336947 20 C 7.358205 4.115064 2.357357 4.142115 4.593419 21 C 5.757158 3.410523 5.744149 4.212952 1.346692 22 C 1.711815 6.000110 10.130096 5.039492 5.788808 23 C 7.469852 3.596555 1.342528 4.997404 4.865041 24 C 3.977966 7.666027 11.126281 5.172830 6.748591 25 C 6.935301 5.035048 6.176600 4.068936 2.088891 26 C 4.693474 8.727873 12.416701 6.502169 7.794480 27 C 4.983894 8.137862 11.096386 4.980108 6.991788 28 C 6.068204 10.015749 13.529813 7.451705 8.876965 29 C 6.297316 9.504409 12.324025 6.162365 8.178604 30 C 6.767424 10.374740 13.496913 7.313550 9.057694 31 C 8.187214 11.767012 14.759033 8.549221 10.324700 32 H 2.794321 2.398748 6.087931 3.301548 4.047581 33 H 3.184232 3.892762 7.420073 2.538944 2.078773 34 H 3.146740 2.312240 6.440958 3.352291 2.058396 35 H 4.436651 4.984130 6.920241 2.505637 5.191419 36 H 4.848983 3.956755 5.443971 3.103265 5.126522 37 H 3.966555 4.682258 7.075390 3.831996 5.918815 38 H 5.103242 4.558364 6.340468 0.973963 2.529309 39 H 6.392403 4.494299 4.501503 2.334527 3.893737 40 H 6.938728 2.579545 2.610180 5.839619 5.009776 41 H 8.311696 5.198509 2.597743 4.765413 5.416935 42 H 5.622527 2.970662 5.775895 4.858462 2.131499 43 H 2.446128 6.801589 11.086301 6.068852 6.576226 44 H 7.891287 6.037658 6.603718 4.673339 3.129827 45 H 4.411966 8.664242 12.631732 6.950357 7.921785 46 H 4.920790 7.546237 10.189530 4.119473 6.425958 47 H 6.764437 10.857062 14.514065 8.468853 9.732098 48 H 7.126395 10.008802 12.464930 6.371038 8.578034 6 7 8 9 10 6 N 0.000000 7 N 5.272740 0.000000 8 N 7.109176 2.270170 0.000000 9 N 7.617903 11.108546 13.242569 0.000000 10 C 3.253092 2.979850 4.403966 10.451290 0.000000 11 C 2.488005 4.476783 5.836404 10.051497 1.558638 12 C 3.640166 2.430026 3.608180 10.565634 1.545899 13 C 4.677237 3.325143 4.137532 11.872111 1.529596 14 C 2.975207 5.401605 6.879763 10.035949 2.540576 15 C 1.299880 4.944724 6.483845 8.876080 2.538418 16 C 5.544645 4.127149 4.244159 12.979236 2.567603 17 C 5.482539 3.638084 4.486598 12.246706 2.547340 18 C 1.377247 6.109525 7.887284 6.864541 4.423013 19 C 6.869660 5.015319 4.691196 14.268585 3.859432 20 C 6.817740 4.609220 4.913409 13.592474 3.840506 21 C 6.158192 2.211139 1.323801 12.681874 3.515510 22 C 2.317758 6.444825 7.921732 7.769538 4.746344 23 C 7.394702 5.193917 4.990226 14.523666 4.326269 24 C 2.450683 6.920586 8.862713 5.400627 5.557117 25 C 6.583611 1.328224 1.355030 12.297080 4.068239 26 C 3.740853 8.012487 9.867493 4.835857 6.811017 27 C 2.832407 6.915101 9.033989 4.838310 5.688504 28 C 4.876359 8.945175 10.892186 3.515095 7.933128 29 C 4.216923 7.973034 10.140461 3.516499 6.989044 30 C 5.076021 8.935500 11.026012 2.593309 8.019707 31 C 6.466963 10.104263 12.224858 1.169027 9.344295 32 H 3.324042 4.946471 5.917403 10.936290 2.138351 33 H 3.085005 2.718511 4.224174 9.604087 2.159629 34 H 4.037463 3.308283 3.924513 11.152826 2.202394 35 H 2.743530 5.335532 7.080759 9.256484 2.812379 36 H 4.020889 5.490101 6.760077 11.002896 2.756803 37 H 3.187698 6.413043 7.841018 10.021003 3.494308 38 H 3.838484 2.038346 4.132042 9.864694 1.932859 39 H 5.238391 3.573924 4.858736 11.535011 2.710944 40 H 7.611384 5.822478 5.182389 15.113701 4.721298 41 H 7.550401 5.212666 5.546049 13.991803 4.712548 42 H 6.457373 3.238531 2.154446 13.231632 3.900375 43 H 3.360540 7.263777 8.639911 7.730331 5.753980 44 H 7.315590 2.102263 2.147216 12.560611 4.909122 45 H 4.099569 8.296747 9.983808 5.639657 7.056845 46 H 2.452321 6.275069 8.439786 5.659022 4.953828 47 H 5.843433 9.838810 11.718902 3.494149 8.893167 48 H 4.849132 8.223419 10.453740 3.496426 7.355552 11 12 13 14 15 11 C 0.000000 12 C 2.545688 0.000000 13 C 2.523988 2.528094 0.000000 14 C 1.524822 3.895401 3.054127 0.000000 15 C 1.500957 2.892233 3.860353 2.486241 0.000000 16 C 3.179413 3.076293 1.394693 3.840826 4.499140 17 C 3.553690 3.652601 1.396490 3.584204 4.891029 18 C 3.666710 4.444490 5.892164 4.264958 2.218307 19 C 4.457331 4.381382 2.451951 4.860278 5.837491 20 C 4.733470 4.810574 2.440680 4.649493 6.149931 21 C 4.799658 2.533178 3.410789 5.987859 5.401376 22 C 3.907551 4.473056 6.144736 4.791191 2.435745 23 C 5.075402 5.078947 2.796736 5.173953 6.523965 24 C 4.929105 5.612948 7.042869 5.291461 3.578456 25 C 5.597607 3.471070 4.016083 6.502725 6.178148 26 C 6.158538 6.684244 8.313597 6.599093 4.722115 27 C 5.217729 5.982556 7.107831 5.286216 4.125532 28 C 7.352148 7.852702 9.434039 7.658965 5.971263 29 C 6.580924 7.262703 8.386302 6.556440 5.509919 30 C 7.543060 8.115743 9.475722 7.649374 6.310214 31 C 8.914662 9.451674 10.780459 8.945830 7.717121 32 H 1.096430 2.808909 2.637684 2.153942 2.110512 33 H 2.852061 1.093983 3.455881 4.177218 2.636655 34 H 2.731512 1.090964 2.897027 4.205345 3.037912 35 H 2.159106 4.171153 3.513426 1.090793 2.740905 36 H 2.168018 4.229287 2.679152 1.093079 3.440555 37 H 2.164011 4.700774 4.003658 1.092235 2.730259 38 H 3.220207 2.427881 2.699539 3.760101 3.739995 39 H 3.729521 3.896998 2.129655 3.571521 4.902306 40 H 5.177161 5.056625 3.427804 5.653319 6.489309 41 H 5.612012 5.724959 3.426219 5.345539 7.001991 42 H 4.941619 2.867641 3.714343 6.210514 5.539248 43 H 4.943635 5.324763 7.137836 5.843466 3.496702 44 H 6.457910 4.454212 4.810240 7.231572 7.034938 45 H 6.338412 6.775139 8.546534 6.935868 4.844606 46 H 4.567240 5.456640 6.293604 4.483143 3.721760 47 H 8.291559 8.717925 10.403760 8.651762 6.867315 48 H 7.049639 7.757749 8.667557 6.860420 6.145721 16 17 18 19 20 16 C 0.000000 17 C 2.370587 0.000000 18 C 6.648758 6.783862 0.000000 19 C 1.384890 2.785130 8.007488 0.000000 20 C 2.756803 1.390871 8.123145 2.426514 0.000000 21 C 3.396303 4.145275 6.902112 4.113337 4.761239 22 C 6.638771 7.236703 1.376629 7.998850 8.513727 23 C 2.366870 2.386500 8.637312 1.387591 1.386736 24 C 7.932092 7.776303 1.464054 9.279391 9.144680 25 C 4.553704 4.142189 7.403983 5.145438 4.773549 26 C 9.122494 9.114755 2.504113 10.488483 10.483544 27 C 8.174215 7.603080 2.480538 9.464414 8.964995 28 C 10.331364 10.124724 3.773018 11.687374 11.503168 29 C 9.501180 8.782293 3.757705 10.774133 10.132205 30 C 10.511283 9.985003 4.271248 11.827155 11.353047 31 C 11.860002 11.209252 5.695519 13.160731 12.565990 32 H 2.770640 3.845101 4.308289 3.997698 4.817511 33 H 4.133827 4.468311 3.675974 5.458538 5.721156 34 H 2.955215 4.205604 4.694711 4.242666 5.209420 35 H 4.558449 3.782509 4.074449 5.577525 4.943423 36 H 3.377005 2.951729 5.331869 4.159557 3.804996 37 H 4.573074 4.586706 4.288682 5.535564 5.542020 38 H 3.977138 2.869097 4.926504 5.026929 4.180625 39 H 3.351120 1.084856 6.556994 3.869923 2.150174 40 H 2.153807 3.867837 8.671970 1.082758 3.411926 41 H 3.840379 2.165652 8.883498 3.400962 1.083681 42 H 3.304806 4.637917 7.133011 3.953846 5.141517 43 H 7.550276 8.268187 2.220592 8.901810 9.533529 44 H 5.433762 4.670574 8.142439 5.899615 5.185339 45 H 9.213718 9.476824 2.733999 10.587417 10.824551 46 H 7.436442 6.671024 2.669698 8.676321 8.014450 47 H 11.249592 11.142564 4.649487 12.616693 12.521843 48 H 9.866893 8.896304 4.627682 11.081730 10.207568 21 22 23 24 25 21 C 0.000000 22 C 6.811684 0.000000 23 C 4.725210 8.822602 0.000000 24 C 7.997188 2.533659 9.796416 0.000000 25 C 2.085574 7.659130 5.220703 8.222193 0.000000 26 C 8.984989 3.015071 11.082846 1.403911 9.276517 27 C 8.311566 3.777134 9.788177 1.403548 8.217980 28 C 10.099951 4.397753 12.197807 2.425935 10.195603 29 C 9.503881 4.954448 11.029644 2.425559 9.238981 30 C 10.344793 5.213872 12.183216 2.807319 10.186483 31 C 11.614744 6.613891 13.457028 4.231600 11.320645 32 H 4.772618 4.222476 4.853050 5.680342 5.926906 33 H 3.263416 3.770391 6.109548 4.737194 3.892881 34 H 2.651912 4.407935 5.197525 5.999807 4.134097 35 H 6.310744 4.890436 5.708876 4.853657 6.499921 36 H 5.959445 5.810075 4.311422 6.357855 6.442699 37 H 6.870283 4.717500 5.938166 5.298932 7.528513 38 H 3.745788 5.584840 5.075617 5.663604 3.233772 39 H 4.632858 7.200955 3.375159 7.381997 4.211579 40 H 4.574413 8.516143 2.162347 10.005389 5.849901 41 H 5.590540 9.380726 2.143875 9.807445 5.276364 42 H 1.081577 6.846289 4.825308 8.337806 3.146848 43 H 7.523009 1.080772 9.789230 2.939528 8.433700 44 H 3.129839 8.506116 5.762997 8.835183 1.080939 45 H 9.022829 2.708487 11.302686 2.163341 9.525900 46 H 7.764158 4.045811 8.900780 2.146396 7.578622 47 H 10.913766 5.056647 13.178718 3.410002 11.062819 48 H 9.918566 5.899605 11.205379 3.409733 9.455267 26 27 28 29 30 26 C 0.000000 27 C 2.414112 0.000000 28 C 1.383539 2.788655 0.000000 29 C 2.787140 1.384748 2.425951 0.000000 30 C 2.413724 2.414616 1.404379 1.403196 0.000000 31 C 3.715578 3.717437 2.451666 2.452229 1.424282 32 H 6.801824 6.135273 8.068589 7.513226 8.389257 33 H 5.744727 5.157476 6.880053 6.396317 7.171664 34 H 6.963525 6.569469 8.220982 7.889287 8.640284 35 H 6.223443 4.589659 7.150734 5.778026 6.968609 36 H 7.679675 6.281766 8.725122 7.518284 8.663170 37 H 6.513291 5.397047 7.578521 6.639300 7.641905 38 H 6.934747 5.437492 7.828457 6.532982 7.660889 39 H 8.750066 7.032913 9.653729 8.122309 9.382476 40 H 11.157006 10.294704 12.403036 11.630549 12.629873 41 H 11.173484 9.494131 12.119460 10.583938 11.859408 42 H 9.265182 8.797833 10.456557 10.043795 10.821023 43 H 2.899588 4.317845 4.233219 5.311382 5.285682 44 H 9.890836 8.696800 10.711316 9.614931 10.591818 45 H 1.085915 3.403558 2.131998 3.873006 3.392174 46 H 3.392694 1.084602 3.873163 2.148372 3.401776 47 H 2.147326 3.873564 1.084926 3.407971 2.157913 48 H 3.872172 2.148196 3.408000 1.085051 2.156510 31 32 33 34 35 31 C 0.000000 32 H 9.785080 0.000000 33 H 8.495693 3.322459 0.000000 34 H 10.015027 2.572704 1.777361 0.000000 35 H 8.202599 3.060672 4.263878 4.705906 0.000000 36 H 9.932539 2.501424 4.733597 4.522266 1.773720 37 H 8.933784 2.490435 4.906844 4.844369 1.770874 38 H 8.844958 4.030215 2.547085 3.489111 3.452149 39 H 10.539975 4.291356 4.499271 4.656002 3.445644 40 H 13.989022 4.535184 6.139497 4.712781 6.464438 41 H 13.009679 5.791021 6.570718 6.213347 5.492395 42 H 12.135516 4.677372 3.658846 2.546980 6.693876 43 H 6.614390 5.160228 4.579508 5.162450 5.955930 44 H 11.642621 6.868601 4.780784 5.186058 7.114303 45 H 4.581626 6.830385 5.853446 6.892386 6.718683 46 H 4.597696 5.567406 4.754012 6.137662 3.675103 47 H 2.672177 8.947516 7.724350 9.020681 8.189003 48 H 2.672917 8.044674 6.947754 8.478993 5.965885 36 37 38 39 40 36 H 0.000000 37 H 1.771877 0.000000 38 H 3.955295 4.797644 0.000000 39 H 3.081986 4.623847 2.398715 0.000000 40 H 4.981371 6.206533 6.001953 4.952594 0.000000 41 H 4.462547 6.230914 4.735503 2.502813 4.298664 42 H 6.173099 6.984000 4.555288 5.288288 4.177331 43 H 6.857956 5.701245 6.556852 8.252650 9.352787 44 H 7.132076 8.289723 3.756537 4.580972 6.632380 45 H 8.018471 6.789908 7.386554 9.224335 11.168740 46 H 5.412290 4.713346 4.620671 6.047368 9.556361 47 H 9.728288 8.525845 8.824112 10.698067 13.295159 48 H 7.738364 7.001321 6.698162 8.134497 11.993288 41 42 43 44 45 41 H 0.000000 42 H 6.059325 0.000000 43 H 10.419605 7.491283 0.000000 44 H 5.487212 4.162889 9.282835 0.000000 45 H 11.588710 9.187571 2.223195 10.215210 0.000000 46 H 8.494554 8.303789 4.794801 8.031973 4.295434 47 H 13.160919 11.228083 4.679585 11.584630 2.457567 48 H 10.553907 10.538291 6.336456 9.729674 4.958016 46 47 48 46 H 0.000000 47 H 4.958087 0.000000 48 H 2.482962 4.302298 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932911 0.0608018 0.0595264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3110600018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000055 -0.000255 -0.000169 Rot= 1.000000 -0.000009 -0.000001 0.000014 Ang= -0.00 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 3.33D-15 for 100. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1464 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2612 2175. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192485 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018491 0.000019130 0.000040934 2 9 0.000000422 -0.000006498 0.000001293 3 9 0.000011548 -0.000000314 -0.000005405 4 8 -0.000003146 -0.000055980 -0.000003368 5 7 0.000034435 -0.000006427 -0.000010516 6 7 -0.000001072 0.000026078 -0.000031827 7 7 0.000028531 0.000017434 0.000033093 8 7 -0.000047616 0.000019321 0.000024213 9 7 0.000032755 0.000019030 -0.000009912 10 6 -0.000004270 0.000022788 -0.000018273 11 6 -0.000012926 -0.000029412 0.000016650 12 6 -0.000007787 -0.000023890 0.000016038 13 6 0.000020527 -0.000014652 0.000024285 14 6 -0.000006101 0.000014714 0.000001767 15 6 -0.000009106 -0.000009212 -0.000028474 16 6 -0.000004256 0.000002790 -0.000022312 17 6 -0.000018689 -0.000003502 -0.000036047 18 6 0.000006524 -0.000001097 0.000004286 19 6 0.000009257 -0.000008394 0.000012957 20 6 0.000031563 0.000020896 -0.000005747 21 6 -0.000043846 0.000020559 -0.000023900 22 6 -0.000012279 -0.000028232 -0.000010299 23 6 -0.000024579 0.000001541 0.000007688 24 6 -0.000020184 0.000001280 0.000004497 25 6 0.000001525 -0.000037298 0.000025245 26 6 -0.000002754 -0.000003544 0.000036648 27 6 0.000010435 -0.000008851 -0.000006825 28 6 0.000042213 0.000002805 0.000019084 29 6 -0.000011293 0.000007517 -0.000039927 30 6 0.000005869 0.000009590 0.000004956 31 6 -0.000058300 -0.000028236 0.000029837 32 1 0.000004986 0.000016992 -0.000021619 33 1 0.000002141 -0.000004805 0.000000092 34 1 0.000006543 0.000009748 -0.000003314 35 1 0.000007280 0.000002611 -0.000016713 36 1 0.000006881 0.000002280 -0.000001023 37 1 0.000001340 0.000007419 -0.000003886 38 1 -0.000003311 0.000010214 0.000001341 39 1 -0.000000695 0.000007708 -0.000000387 40 1 -0.000003084 -0.000001345 -0.000003718 41 1 0.000000308 0.000005107 -0.000005653 42 1 0.000018875 0.000019119 -0.000002134 43 1 -0.000009084 -0.000016624 0.000000167 44 1 0.000002704 -0.000011140 0.000014087 45 1 0.000004729 0.000008289 -0.000017650 46 1 0.000008656 0.000004850 -0.000002008 47 1 -0.000010363 -0.000003380 0.000003547 48 1 -0.000003800 0.000003022 0.000008230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058300 RMS 0.000018067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048428 RMS 0.000012398 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= -5.69D-07 DEPred=-4.77D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 9.51D-03 DXMaxT set to 1.26D-01 ITU= 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00259 0.00393 0.00468 0.00712 0.00840 Eigenvalues --- 0.00984 0.01075 0.01275 0.01501 0.01663 Eigenvalues --- 0.01713 0.01731 0.01758 0.01792 0.01802 Eigenvalues --- 0.01984 0.02034 0.02044 0.02114 0.02123 Eigenvalues --- 0.02130 0.02162 0.02171 0.02172 0.02189 Eigenvalues --- 0.02207 0.02214 0.02231 0.02238 0.02256 Eigenvalues --- 0.02259 0.02271 0.02332 0.02345 0.02463 Eigenvalues --- 0.02548 0.02630 0.02837 0.03904 0.04805 Eigenvalues --- 0.04923 0.05416 0.05642 0.05692 0.05760 Eigenvalues --- 0.06123 0.06696 0.07700 0.09331 0.12630 Eigenvalues --- 0.14651 0.15975 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16002 Eigenvalues --- 0.16026 0.16027 0.16106 0.16225 0.16941 Eigenvalues --- 0.17616 0.19161 0.19579 0.21755 0.22123 Eigenvalues --- 0.22434 0.23057 0.23255 0.23628 0.23996 Eigenvalues --- 0.24228 0.24625 0.24789 0.24916 0.24987 Eigenvalues --- 0.25000 0.25003 0.25123 0.25638 0.27287 Eigenvalues --- 0.27528 0.27968 0.29030 0.29574 0.29837 Eigenvalues --- 0.31173 0.32491 0.32976 0.33739 0.34324 Eigenvalues --- 0.34486 0.34514 0.34606 0.34893 0.35319 Eigenvalues --- 0.35331 0.35373 0.35435 0.35460 0.35548 Eigenvalues --- 0.35663 0.35800 0.35861 0.35913 0.36463 Eigenvalues --- 0.36844 0.39601 0.41418 0.42003 0.42188 Eigenvalues --- 0.42854 0.43160 0.44717 0.45486 0.45855 Eigenvalues --- 0.46403 0.46707 0.47006 0.47132 0.47462 Eigenvalues --- 0.47952 0.48023 0.48440 0.49726 0.51912 Eigenvalues --- 0.52448 0.52955 0.54572 0.55331 0.59210 Eigenvalues --- 0.61537 0.64928 1.22788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.82642296D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30454 0.34649 -0.43592 -0.08035 -0.05856 RFO-DIIS coefs: -0.06304 0.00682 -0.01998 Iteration 1 RMS(Cart)= 0.00255009 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32127 0.00003 -0.00014 0.00007 -0.00006 3.32121 R2 3.23486 -0.00003 0.00017 -0.00014 0.00003 3.23489 R3 2.56719 0.00000 0.00005 -0.00003 0.00001 2.56720 R4 2.53701 -0.00001 -0.00011 0.00007 -0.00005 2.53696 R5 2.66523 -0.00002 0.00012 -0.00007 0.00005 2.66528 R6 1.84052 0.00001 -0.00001 0.00001 -0.00000 1.84052 R7 2.57138 -0.00004 0.00009 -0.00011 -0.00002 2.57136 R8 2.73638 0.00002 -0.00010 0.00008 -0.00002 2.73636 R9 2.54488 0.00005 -0.00001 0.00007 0.00006 2.54494 R10 2.45642 0.00002 -0.00008 0.00008 0.00001 2.45642 R11 2.60262 0.00001 -0.00008 0.00006 -0.00002 2.60260 R12 2.50998 0.00001 0.00004 -0.00000 0.00003 2.51001 R13 2.50162 -0.00001 -0.00004 0.00000 -0.00004 2.50159 R14 2.56064 0.00000 -0.00006 0.00003 -0.00002 2.56061 R15 2.20914 0.00004 -0.00005 0.00005 -0.00000 2.20914 R16 2.94540 -0.00002 0.00005 -0.00009 -0.00004 2.94536 R17 2.92133 0.00004 0.00004 0.00006 0.00010 2.92143 R18 2.89052 -0.00001 -0.00002 -0.00000 -0.00002 2.89049 R19 2.88150 -0.00001 0.00004 -0.00004 -0.00001 2.88149 R20 2.83640 -0.00001 0.00006 -0.00002 0.00003 2.83643 R21 2.07195 -0.00002 0.00019 -0.00016 0.00004 2.07199 R22 2.06733 0.00000 0.00000 -0.00001 -0.00000 2.06732 R23 2.06162 -0.00001 0.00002 -0.00003 -0.00001 2.06161 R24 2.63559 -0.00001 -0.00005 0.00005 -0.00001 2.63558 R25 2.63898 0.00003 -0.00007 0.00007 -0.00000 2.63898 R26 2.06130 0.00001 -0.00004 0.00005 0.00001 2.06131 R27 2.06562 -0.00001 -0.00000 -0.00002 -0.00002 2.06560 R28 2.06402 -0.00000 0.00000 -0.00002 -0.00001 2.06401 R29 2.61706 -0.00001 -0.00003 -0.00000 -0.00003 2.61703 R30 2.62837 -0.00002 0.00003 -0.00003 -0.00000 2.62836 R31 2.05008 -0.00000 0.00002 -0.00001 0.00001 2.05009 R32 2.60145 0.00000 -0.00000 0.00001 0.00000 2.60146 R33 2.76666 -0.00000 0.00005 -0.00002 0.00003 2.76669 R34 2.62217 0.00001 0.00004 -0.00001 0.00003 2.62220 R35 2.04612 0.00000 -0.00000 0.00001 0.00001 2.04612 R36 2.62055 0.00002 -0.00003 0.00003 0.00000 2.62055 R37 2.04786 0.00000 -0.00000 0.00001 0.00001 2.04787 R38 2.04388 -0.00002 0.00008 -0.00008 -0.00000 2.04388 R39 2.04236 -0.00000 0.00001 -0.00002 -0.00000 2.04236 R40 2.65301 0.00002 -0.00007 0.00008 0.00001 2.65302 R41 2.65232 0.00002 -0.00001 0.00004 0.00003 2.65235 R42 2.04268 -0.00001 0.00006 -0.00006 -0.00001 2.04267 R43 2.61451 0.00001 -0.00005 0.00002 -0.00002 2.61449 R44 2.05208 -0.00002 0.00008 -0.00008 -0.00000 2.05208 R45 2.61679 -0.00001 -0.00000 -0.00002 -0.00002 2.61678 R46 2.04960 -0.00001 0.00001 -0.00002 -0.00001 2.04959 R47 2.65389 0.00001 -0.00002 0.00004 0.00002 2.65391 R48 2.05021 -0.00001 0.00004 -0.00003 0.00001 2.05022 R49 2.65166 0.00002 -0.00005 0.00005 0.00000 2.65166 R50 2.05045 -0.00001 0.00005 -0.00003 0.00001 2.05046 R51 2.69150 -0.00003 0.00009 -0.00010 -0.00001 2.69149 A1 1.55644 -0.00001 0.00003 -0.00002 0.00000 1.55644 A2 1.86557 -0.00000 0.00006 -0.00013 -0.00007 1.86551 A3 2.09040 0.00000 0.00006 -0.00003 0.00003 2.09042 A4 1.91132 -0.00002 -0.00002 0.00001 -0.00001 1.91131 A5 2.26882 0.00002 -0.00019 0.00008 -0.00011 2.26872 A6 1.95269 -0.00002 0.00013 -0.00012 0.00000 1.95270 A7 1.77916 -0.00001 0.00016 -0.00019 -0.00003 1.77914 A8 1.78456 -0.00005 0.00032 -0.00035 -0.00003 1.78453 A9 1.86441 -0.00001 0.00033 -0.00039 -0.00006 1.86435 A10 1.89848 0.00003 -0.00020 0.00014 -0.00006 1.89842 A11 1.93392 -0.00001 -0.00001 0.00000 -0.00000 1.93392 A12 1.92277 -0.00002 -0.00004 0.00004 0.00000 1.92278 A13 1.91333 0.00001 -0.00028 0.00019 -0.00010 1.91323 A14 1.92985 0.00001 0.00020 0.00001 0.00021 1.93006 A15 1.93656 0.00001 0.00012 -0.00007 0.00004 1.93661 A16 1.95675 -0.00001 0.00000 -0.00004 -0.00004 1.95671 A17 1.84973 -0.00000 -0.00013 0.00004 -0.00009 1.84963 A18 1.92868 0.00000 -0.00003 -0.00004 -0.00006 1.92862 A19 1.90989 0.00000 0.00006 0.00004 0.00010 1.90999 A20 1.87925 0.00001 -0.00003 0.00009 0.00006 1.87931 A21 1.93349 0.00005 -0.00006 0.00009 0.00003 1.93352 A22 1.90115 -0.00001 0.00009 -0.00007 0.00001 1.90117 A23 1.87620 -0.00002 0.00003 -0.00005 -0.00002 1.87618 A24 1.89498 -0.00001 -0.00026 0.00008 -0.00018 1.89480 A25 1.95700 -0.00001 0.00023 -0.00004 0.00020 1.95719 A26 1.90014 0.00000 -0.00002 -0.00002 -0.00004 1.90010 A27 2.14228 0.00000 -0.00004 0.00001 -0.00004 2.14225 A28 2.11152 -0.00000 -0.00000 0.00001 0.00001 2.11153 A29 2.02936 0.00000 0.00005 -0.00002 0.00003 2.02939 A30 1.92277 0.00001 -0.00026 0.00021 -0.00005 1.92272 A31 1.93275 -0.00000 0.00006 -0.00004 0.00002 1.93277 A32 1.92807 -0.00001 0.00007 -0.00008 -0.00001 1.92805 A33 1.89579 -0.00000 0.00009 -0.00004 0.00004 1.89584 A34 1.89241 -0.00000 0.00002 -0.00003 -0.00001 1.89239 A35 1.89107 0.00000 0.00004 -0.00002 0.00002 1.89109 A36 1.98664 0.00001 -0.00004 0.00005 0.00001 1.98665 A37 2.11190 -0.00001 0.00024 -0.00011 0.00013 2.11203 A38 2.18462 0.00000 -0.00019 0.00005 -0.00014 2.18447 A39 2.07756 -0.00000 -0.00009 0.00005 -0.00004 2.07751 A40 2.04484 -0.00000 0.00013 -0.00008 0.00005 2.04489 A41 2.16072 0.00001 -0.00004 0.00003 -0.00001 2.16071 A42 2.13345 -0.00001 -0.00002 0.00000 -0.00002 2.13343 A43 2.05420 0.00000 -0.00017 0.00013 -0.00004 2.05417 A44 2.09551 0.00000 0.00019 -0.00013 0.00006 2.09557 A45 2.00061 0.00001 -0.00004 0.00004 -0.00000 2.00060 A46 2.07992 0.00001 -0.00005 0.00007 0.00002 2.07994 A47 2.20266 -0.00001 0.00009 -0.00011 -0.00002 2.20264 A48 2.04610 -0.00001 0.00004 -0.00004 -0.00000 2.04610 A49 2.11341 0.00000 0.00002 0.00001 0.00003 2.11344 A50 2.12368 0.00000 -0.00006 0.00003 -0.00003 2.12365 A51 2.06738 0.00000 0.00002 -0.00002 0.00000 2.06738 A52 2.12294 -0.00000 0.00003 -0.00003 -0.00000 2.12294 A53 2.09287 -0.00000 -0.00005 0.00004 -0.00000 2.09286 A54 1.93245 0.00003 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-0.00012 -0.00039 -3.12944 D61 1.05652 -0.00001 -0.00024 -0.00018 -0.00042 1.05610 D62 -1.03865 -0.00000 -0.00037 -0.00008 -0.00045 -1.03910 D63 1.78518 -0.00001 -0.00149 0.00018 -0.00130 1.78387 D64 -1.34840 -0.00000 -0.00148 0.00035 -0.00113 -1.34953 D65 -2.32781 -0.00001 -0.00135 0.00003 -0.00133 -2.32914 D66 0.82180 -0.00000 -0.00135 0.00019 -0.00115 0.82065 D67 -0.24276 0.00000 -0.00131 0.00011 -0.00120 -0.24396 D68 2.90685 0.00001 -0.00131 0.00028 -0.00103 2.90582 D69 0.00161 -0.00000 0.00023 -0.00003 0.00020 0.00181 D70 3.13032 0.00000 0.00033 -0.00016 0.00017 3.13048 D71 -3.13269 -0.00000 -0.00040 0.00034 -0.00005 -3.13274 D72 -0.00398 0.00000 -0.00030 0.00022 -0.00008 -0.00407 D73 -3.13342 0.00000 -0.00049 0.00031 -0.00018 -3.13360 D74 0.01502 -0.00000 -0.00055 0.00029 -0.00026 0.01476 D75 0.00101 0.00000 0.00012 -0.00006 0.00007 0.00108 D76 -3.13373 -0.00000 0.00007 -0.00008 -0.00001 -3.13374 D77 3.13312 0.00000 0.00035 -0.00033 0.00002 3.13314 D78 -0.00611 0.00000 0.00025 -0.00023 0.00002 -0.00609 D79 0.00418 -0.00000 0.00026 -0.00020 0.00006 0.00424 D80 -3.13504 -0.00000 0.00015 -0.00010 0.00005 -3.13499 D81 0.00151 -0.00000 0.00008 -0.00011 -0.00003 0.00148 D82 -3.14068 -0.00000 -0.00007 0.00006 -0.00001 -3.14069 D83 3.13610 0.00000 0.00013 -0.00008 0.00005 3.13615 D84 -0.00609 0.00000 -0.00002 0.00009 0.00007 -0.00602 D85 0.00546 -0.00001 -0.00009 -0.00020 -0.00029 0.00517 D86 3.13839 -0.00000 -0.00056 0.00004 -0.00053 3.13787 D87 -3.13500 -0.00001 0.00027 -0.00030 -0.00003 -3.13503 D88 -0.00207 -0.00000 -0.00020 -0.00006 -0.00026 -0.00233 D89 -3.10005 -0.00002 -0.00256 -0.00057 -0.00313 -3.10318 D90 0.04143 -0.00002 -0.00254 -0.00061 -0.00315 0.03829 D91 0.04037 -0.00002 -0.00294 -0.00047 -0.00340 0.03697 D92 -3.10134 -0.00002 -0.00291 -0.00051 -0.00342 -3.10476 D93 3.14091 -0.00000 0.00006 -0.00009 -0.00003 3.14088 D94 -0.00139 0.00000 -0.00003 0.00002 -0.00001 -0.00140 D95 -0.00306 -0.00000 0.00017 -0.00019 -0.00003 -0.00309 D96 3.13783 0.00000 0.00007 -0.00008 -0.00001 3.13782 D97 3.13956 0.00000 -0.00022 0.00024 0.00002 3.13958 D98 -0.00133 0.00000 -0.00013 0.00012 -0.00000 -0.00133 D99 -0.00145 0.00000 -0.00008 0.00008 0.00000 -0.00145 D100 3.14085 -0.00000 0.00002 -0.00004 -0.00002 3.14083 D101 -3.14102 -0.00000 -0.00017 -0.00002 -0.00019 -3.14121 D102 0.00430 -0.00000 -0.00037 -0.00011 -0.00049 0.00382 D103 0.00068 -0.00000 -0.00019 0.00002 -0.00017 0.00051 D104 -3.13718 -0.00000 -0.00040 -0.00007 -0.00047 -3.13764 D105 3.14153 0.00000 0.00014 0.00003 0.00017 -3.14149 D106 0.00129 0.00000 0.00018 -0.00002 0.00017 0.00146 D107 -0.00017 0.00000 0.00016 -0.00001 0.00015 -0.00002 D108 -3.14041 0.00000 0.00021 -0.00006 0.00015 -3.14026 D109 -0.00077 -0.00000 0.00009 -0.00002 0.00006 -0.00071 D110 -3.14052 -0.00000 -0.00001 -0.00004 -0.00005 -3.14058 D111 3.13713 0.00000 0.00029 0.00007 0.00035 3.13749 D112 -0.00262 0.00000 0.00019 0.00005 0.00024 -0.00238 D113 -0.00024 -0.00000 -0.00003 0.00000 -0.00003 -0.00026 D114 -3.14144 -0.00000 -0.00006 -0.00001 -0.00006 -3.14151 D115 3.13997 0.00000 -0.00007 0.00005 -0.00002 3.13995 D116 -0.00123 0.00000 -0.00010 0.00004 -0.00006 -0.00129 D117 0.00035 0.00000 0.00005 0.00002 0.00007 0.00042 D118 -3.14050 0.00000 -0.00002 0.00003 0.00001 -3.14050 D119 3.14011 0.00000 0.00015 0.00003 0.00018 3.14029 D120 -0.00074 0.00000 0.00008 0.00004 0.00012 -0.00062 D121 0.00015 -0.00000 -0.00008 -0.00001 -0.00008 0.00007 D122 3.14100 -0.00000 -0.00001 -0.00002 -0.00002 3.14098 D123 3.14136 -0.00000 -0.00005 0.00000 -0.00005 3.14131 D124 -0.00097 -0.00000 0.00002 -0.00001 0.00001 -0.00096 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.017326 0.000006 NO RMS Displacement 0.002550 0.000004 NO Predicted change in Energy=-2.395992D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749851 -1.467479 2.594297 2 9 0 -3.558243 -1.008871 1.734660 3 9 0 -6.953684 -0.996210 -1.496997 4 8 0 -0.809390 0.377464 -1.212971 5 7 0 -2.237167 1.999437 0.848178 6 7 0 1.595893 -1.029861 0.203266 7 7 0 -2.020547 2.782540 -0.243307 8 7 0 -3.914148 3.419045 0.835105 9 7 0 8.777513 0.622165 -1.727614 10 6 0 -1.520716 -0.152636 -0.116500 11 6 0 -0.844978 -1.509575 0.245965 12 6 0 -1.410603 0.831506 1.070646 13 6 0 -2.986406 -0.390637 -0.483561 14 6 0 -0.756057 -2.418056 -0.975437 15 6 0 0.511639 -1.319098 0.859340 16 6 0 -3.938997 -0.806414 0.446416 17 6 0 -3.442570 -0.189530 -1.788036 18 6 0 2.682695 -0.900781 1.039314 19 6 0 -5.273419 -1.016165 0.141134 20 6 0 -4.771040 -0.388969 -2.148470 21 6 0 -3.373353 2.384847 1.459903 22 6 0 2.407206 -1.100505 2.373229 23 6 0 -5.665983 -0.799810 -1.172085 24 6 0 3.989996 -0.576553 0.465434 25 6 0 -3.055092 3.614141 -0.194474 26 6 0 5.140582 -0.477698 1.263780 27 6 0 4.109406 -0.356978 -0.915695 28 6 0 6.369360 -0.170045 0.707360 29 6 0 5.334320 -0.049030 -1.483371 30 6 0 6.477783 0.047546 -0.675826 31 6 0 7.740711 0.363217 -1.253686 32 1 0 -1.489304 -1.975399 1.000982 33 1 0 -0.367604 1.147703 1.165327 34 1 0 -1.728748 0.378775 2.010864 35 1 0 -0.107266 -1.971257 -1.729942 36 1 0 -1.744926 -2.574912 -1.413992 37 1 0 -0.344385 -3.391105 -0.698551 38 1 0 -1.054965 1.317446 -1.281737 39 1 0 -2.719170 0.126941 -2.531984 40 1 0 -5.977417 -1.333629 0.900064 41 1 0 -5.114347 -0.230753 -3.164088 42 1 0 -3.750780 1.890899 2.344985 43 1 0 3.079526 -1.059303 3.218423 44 1 0 -3.181282 4.394420 -0.931809 45 1 0 5.076911 -0.646398 2.334618 46 1 0 3.220934 -0.431858 -1.533235 47 1 0 7.252736 -0.096942 1.332962 48 1 0 5.417124 0.119185 -2.552108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416896 0.000000 3 F 8.735286 4.687514 0.000000 4 O 4.508917 4.262235 6.302380 0.000000 5 N 4.898031 3.403088 6.059644 2.986248 0.000000 6 N 2.573776 5.376870 8.717069 3.125969 4.927972 7 N 5.812896 4.544410 6.339285 2.862087 1.360704 8 N 6.980384 4.532362 5.845678 4.804722 2.197208 9 N 9.353549 12.915823 15.815906 9.603825 11.395383 10 C 3.772626 2.882958 5.668732 1.410404 2.464817 11 C 2.838999 3.135079 6.373205 2.385514 3.822828 12 C 3.503485 2.905213 6.376447 2.404687 1.448020 13 C 4.959074 2.372702 4.139211 2.421036 2.836784 14 C 3.989280 4.145199 6.379989 2.806101 5.003350 15 C 1.757509 4.174490 7.835026 2.986288 4.309146 16 C 5.199586 1.358505 3.591826 3.734913 3.306122 17 C 6.197934 3.618575 3.614327 2.754236 3.632382 18 C 2.544603 6.280486 9.965028 4.347570 5.714266 19 C 6.519315 2.341198 2.346734 4.868609 4.337348 20 C 7.357803 4.115077 2.357349 4.142131 4.594006 21 C 5.755699 3.409838 5.744003 4.212808 1.346725 22 C 1.711831 6.000229 10.129945 5.039019 5.788404 23 C 7.469560 3.596587 1.342503 4.997413 4.865596 24 C 3.977982 7.666403 11.126157 5.173132 6.749798 25 C 6.933808 5.034576 6.176643 4.068979 2.088874 26 C 4.693449 8.727739 12.416200 6.501367 7.793594 27 C 4.983961 8.138931 11.096779 4.982202 6.995922 28 C 6.068174 10.015801 13.529421 7.451301 8.876868 29 C 6.297358 9.505508 12.324462 6.164429 8.182893 30 C 6.767437 10.375368 13.496964 7.314387 9.059956 31 C 8.187218 11.767718 14.759149 8.550210 10.327298 32 H 2.794718 2.398535 6.087542 3.301490 4.047465 33 H 3.182740 3.892959 7.420296 2.538651 2.078774 34 H 3.145234 2.312769 6.441710 3.352362 2.058367 35 H 4.437058 4.983864 6.919424 2.505340 5.191300 36 H 4.849402 3.956591 5.443376 3.103572 5.126829 37 H 3.967435 4.682354 7.075017 3.831836 5.918863 38 H 5.102627 4.558158 6.339892 0.973962 2.529675 39 H 6.391794 4.494259 4.501531 2.334484 3.894107 40 H 6.938622 2.579617 2.610143 5.839628 5.010139 41 H 8.311275 5.198525 2.597745 4.765442 5.417581 42 H 5.621080 2.969551 5.775363 4.858118 2.131487 43 H 2.446125 6.801770 11.086229 6.068379 6.575802 44 H 7.889809 6.037194 6.603738 4.673421 3.129801 45 H 4.411922 8.663557 12.630869 6.948541 7.918692 46 H 4.920902 7.547803 10.190322 4.123237 6.432200 47 H 6.764381 10.856806 14.513433 8.467864 9.730780 48 H 7.126459 10.010300 12.465724 6.374126 8.584024 6 7 8 9 10 6 N 0.000000 7 N 5.273753 0.000000 8 N 7.110031 2.270206 0.000000 9 N 7.617949 11.111638 13.246445 0.000000 10 C 3.253464 2.980129 4.403518 10.452250 0.000000 11 C 2.487931 4.477008 5.835939 10.051451 1.558616 12 C 3.640887 2.430029 3.608126 10.567487 1.545955 13 C 4.677371 3.325607 4.136818 11.872793 1.529583 14 C 2.974575 5.401959 6.879197 10.034823 2.540592 15 C 1.299883 4.944819 6.483686 8.876119 2.538379 16 C 5.544733 4.127562 4.243372 12.979865 2.567564 17 C 5.482477 3.638893 4.486097 12.247160 2.547335 18 C 1.377235 6.110030 7.888025 6.864551 4.423155 19 C 6.869606 5.015888 4.690448 14.269023 3.859382 20 C 6.817569 4.610133 4.912937 13.592748 3.840490 21 C 6.158959 2.211147 1.323782 12.685065 3.515129 22 C 2.317748 6.444323 7.921595 7.769512 4.746133 23 C 7.394549 5.194715 4.989637 14.523953 4.326237 24 C 2.450703 6.921882 8.864363 5.400621 5.557544 25 C 6.584575 1.328243 1.355017 12.300934 4.068046 26 C 3.740908 8.011382 9.866940 4.835845 6.810561 27 C 2.832419 6.919899 9.038864 4.838301 5.690233 28 C 4.876410 8.944947 10.892585 3.515096 7.932991 29 C 4.216943 7.978071 10.145788 3.516495 6.990750 30 C 5.076067 8.938058 11.029149 2.593300 8.020530 31 C 6.467005 10.107232 12.228526 1.169026 9.345230 32 H 3.323979 4.946561 5.916706 10.936183 2.138275 33 H 3.085882 2.718303 4.224455 9.606168 2.159544 34 H 4.037933 3.308251 3.924491 11.154236 2.202578 35 H 2.743041 5.335665 7.080055 9.255547 2.812191 36 H 4.020420 5.490789 6.759547 11.001881 2.757023 37 H 3.186444 6.413319 7.840501 10.018699 3.494312 38 H 3.839549 2.038918 4.131908 9.867109 1.932833 39 H 5.238278 3.574678 4.858314 11.535423 2.710907 40 H 7.611362 5.822969 5.181622 15.114158 4.721263 41 H 7.550163 5.213683 5.545723 13.991951 4.712544 42 H 6.457919 3.238516 2.154450 13.234571 3.899760 43 H 3.360536 7.263200 8.639866 7.730308 5.753780 44 H 7.316600 2.102260 2.147192 12.564872 4.908964 45 H 4.099657 8.293204 9.980757 5.639631 7.055527 46 H 2.452306 6.282467 8.446768 5.659003 4.956647 47 H 5.843494 9.837166 11.717906 3.494164 8.892554 48 H 4.849144 8.230612 10.461115 3.496425 7.357969 11 12 13 14 15 11 C 0.000000 12 C 2.545720 0.000000 13 C 2.523874 2.528309 0.000000 14 C 1.524818 3.895451 3.053986 0.000000 15 C 1.500974 2.892190 3.860278 2.486196 0.000000 16 C 3.179240 3.076560 1.394690 3.840595 4.499058 17 C 3.553472 3.652871 1.396490 3.583853 4.890838 18 C 3.666676 4.444872 5.892207 4.264547 2.218302 19 C 4.457076 4.381692 2.451929 4.859896 5.837335 20 C 4.733185 4.810905 2.440665 4.649010 6.149696 21 C 4.799254 2.533136 3.410292 5.987404 5.401209 22 C 3.907594 4.472701 6.144608 4.791215 2.435737 23 C 5.075107 5.079300 2.796716 5.173468 6.523754 24 C 4.929064 5.613856 7.043105 5.290771 3.578477 25 C 5.597415 3.471013 4.015786 6.502529 6.178103 26 C 6.158543 6.683513 8.313165 6.599200 4.722143 27 C 5.217649 5.985695 7.109038 5.284349 4.125573 28 C 7.352136 7.852573 9.433838 7.658781 5.971290 29 C 6.580845 7.265833 8.387538 6.554614 5.509956 30 C 7.543020 8.117351 9.476277 7.648359 6.310255 31 C 8.914615 9.453484 10.781114 8.944717 7.717158 32 H 1.096448 2.808872 2.637547 2.154027 2.110585 33 H 2.852058 1.093980 3.455929 4.177129 2.636627 34 H 2.731626 1.090959 2.897560 4.205518 3.037781 35 H 2.159069 4.171027 3.513015 1.090797 2.740937 36 H 2.168019 4.229525 2.679184 1.093068 3.440522 37 H 2.163992 4.700779 4.003661 1.092228 2.730021 38 H 3.220250 2.428235 2.699092 3.759939 3.740298 39 H 3.729313 3.897140 2.129633 3.571227 4.902064 40 H 5.176942 5.056946 3.427798 5.652972 6.489201 41 H 5.611716 5.725302 3.426210 5.345015 7.001727 42 H 4.940930 2.867522 3.713536 6.209724 5.538903 43 H 4.943681 5.324412 7.137740 5.843489 3.496685 44 H 6.457757 4.454154 4.809956 7.231422 7.034926 45 H 6.338479 6.772715 8.545445 6.936768 4.844654 46 H 4.567129 5.461449 6.295600 4.480243 3.721812 47 H 8.291566 8.716896 10.403175 8.651996 6.867341 48 H 7.049539 7.762062 8.669379 6.857963 6.145764 16 17 18 19 20 16 C 0.000000 17 C 2.370604 0.000000 18 C 6.648853 6.783706 0.000000 19 C 1.384873 2.785144 8.007483 0.000000 20 C 2.756808 1.390871 8.122936 2.426530 0.000000 21 C 3.395770 4.145035 6.902751 4.112941 4.761086 22 C 6.638779 7.236427 1.376631 7.998834 8.513475 23 C 2.366869 2.386504 8.637182 1.387609 1.386738 24 C 7.932347 7.776307 1.464068 9.279508 9.144585 25 C 4.553388 4.142161 7.404658 5.145225 4.773622 26 C 9.122221 9.114117 2.504115 10.488169 10.482919 27 C 8.175215 7.604036 2.480582 9.465137 8.965662 28 C 10.331277 10.124295 3.773017 11.687207 11.502704 29 C 9.502216 8.783300 3.757729 10.774900 10.132927 30 C 10.511802 9.985320 4.271266 11.827495 11.353204 31 C 11.860606 11.209676 5.695530 13.161147 12.566238 32 H 2.770391 3.844893 4.308347 3.997373 4.817220 33 H 4.134037 4.468329 3.676478 5.458783 5.721264 34 H 2.955905 4.206162 4.694891 4.243399 5.210089 35 H 4.558022 3.781822 4.074136 5.576940 4.942630 36 H 3.376781 2.951601 5.331534 4.159130 3.804625 37 H 4.573053 4.586481 4.287786 5.535412 5.541693 38 H 3.976800 2.868444 4.927262 5.026495 4.179987 39 H 3.351119 1.084860 6.556716 3.869940 2.150214 40 H 2.153812 3.867854 8.672041 1.082761 3.411933 41 H 3.840387 2.165653 8.883208 3.400980 1.083684 42 H 3.303860 4.637353 7.133573 3.953025 5.140998 43 H 7.550341 8.267942 2.220612 8.901868 9.533324 44 H 5.433445 4.670546 8.143139 5.899380 5.185403 45 H 9.212899 9.475577 2.734006 10.586662 10.823423 46 H 7.438006 6.672776 2.669756 8.677497 8.015735 47 H 11.249187 11.141758 4.649479 12.616258 12.521056 48 H 9.868379 8.897938 4.627715 11.082882 10.208812 21 22 23 24 25 21 C 0.000000 22 C 6.811513 0.000000 23 C 4.724992 8.822474 0.000000 24 C 7.998610 2.533659 9.796389 0.000000 25 C 2.085526 7.658831 5.220674 8.223786 0.000000 26 C 8.984416 3.014981 11.082376 1.403916 9.275707 27 C 8.315814 3.777213 9.788773 1.403563 8.223137 28 C 10.100210 4.397674 12.197475 2.425933 10.195767 29 C 9.508427 4.954488 11.030287 2.425557 9.244583 30 C 10.347424 5.213861 12.183404 2.807322 10.189603 31 C 11.617787 6.613869 13.457293 4.231596 11.324302 32 H 4.772001 4.222711 4.852719 5.680344 5.926531 33 H 3.263714 3.770017 6.109757 4.738310 3.892939 34 H 2.651907 4.407458 5.198273 6.000419 4.134042 35 H 6.310157 4.890480 5.708137 4.853084 6.499540 36 H 5.959048 5.810088 4.310938 6.357280 6.442681 37 H 6.869876 4.717408 5.937882 5.297492 7.528313 38 H 3.745779 5.584970 5.075065 5.664933 3.233800 39 H 4.632630 7.200518 3.375189 7.381891 4.211575 40 H 4.574017 8.516247 2.162349 10.005568 5.849652 41 H 5.590502 9.380410 2.143876 9.807245 5.276585 42 H 1.081575 6.846173 4.824696 8.339103 3.146807 43 H 7.522912 1.080770 9.789168 2.939549 8.433415 44 H 3.129787 8.505803 5.762942 8.836859 1.080936 45 H 9.020007 2.708326 11.301782 2.163357 9.522498 46 H 7.770285 4.045949 8.901860 2.146408 7.586231 47 H 10.912798 5.056526 13.178110 3.410001 11.061488 48 H 9.924815 5.899677 11.206439 3.409737 9.463171 26 27 28 29 30 26 C 0.000000 27 C 2.414127 0.000000 28 C 1.383527 2.788663 0.000000 29 C 2.787136 1.384738 2.425955 0.000000 30 C 2.413723 2.414619 1.404388 1.403198 0.000000 31 C 3.715567 3.717431 2.451668 2.452228 1.424275 32 H 6.802026 6.135022 8.068712 7.512972 8.389187 33 H 5.743843 5.161234 6.879889 6.399976 7.173528 34 H 6.962713 6.571919 8.220685 7.891743 8.641479 35 H 6.223585 4.587943 7.150628 5.776384 6.967754 36 H 7.679779 6.280186 8.724973 7.516689 8.662281 37 H 6.513337 5.393453 7.578006 6.635744 7.639817 38 H 6.934480 5.441361 7.828776 6.536885 7.663032 39 H 8.749235 7.033919 9.653130 8.123376 9.382726 40 H 11.156829 10.295379 12.402982 11.631266 12.630244 41 H 11.172760 9.494673 12.118882 10.584539 11.859442 42 H 9.264750 8.801563 10.456890 10.047819 10.823435 43 H 2.899456 4.317967 4.233110 5.311460 5.285682 44 H 9.889974 8.702309 10.711488 9.621016 10.595205 45 H 1.085913 3.403581 2.131972 3.873002 3.392164 46 H 3.392705 1.084595 3.873164 2.148358 3.401770 47 H 2.147313 3.873577 1.084931 3.407983 2.157929 48 H 3.872176 2.148186 3.408011 1.085058 2.156516 31 32 33 34 35 31 C 0.000000 32 H 9.784979 0.000000 33 H 8.497753 3.322497 0.000000 34 H 10.016395 2.572806 1.777328 0.000000 35 H 8.201666 3.060718 4.263599 4.705899 0.000000 36 H 9.931546 2.501371 4.733684 4.522628 1.773740 37 H 8.931511 2.490678 4.906665 4.844521 1.770864 38 H 8.847330 4.030172 2.547431 3.489457 3.451751 39 H 10.540350 4.291183 4.499103 4.656375 3.444959 40 H 13.989459 4.534889 6.139819 4.713533 6.463913 41 H 13.009802 5.790729 6.570810 6.214011 5.491538 42 H 12.138312 4.676418 3.659210 2.546914 6.693017 43 H 6.614375 5.160473 4.579168 5.161953 5.955973 44 H 11.646636 6.868266 4.780789 5.186000 7.113961 45 H 4.581602 6.830813 5.850536 6.890050 6.719493 46 H 4.597681 5.566967 4.759712 6.141426 3.672242 47 H 2.672192 8.947741 7.723135 9.019585 8.189265 48 H 2.672920 8.044283 6.952715 8.482428 5.963623 36 37 38 39 40 36 H 0.000000 37 H 1.771875 0.000000 38 H 3.955247 4.797445 0.000000 39 H 3.082055 4.623605 2.397915 0.000000 40 H 4.980925 6.206435 6.001582 4.952615 0.000000 41 H 4.462164 6.230508 4.734843 2.502873 4.298669 42 H 6.172262 6.983281 4.555149 5.287778 4.176516 43 H 6.857964 5.701154 6.557011 8.252225 9.352981 44 H 7.132125 8.289560 3.756521 4.580992 6.632094 45 H 8.019271 6.791464 7.384755 9.222838 11.168187 46 H 5.409868 4.708008 4.626730 6.049346 9.557395 47 H 9.728516 8.526125 8.823551 10.697048 13.294877 48 H 7.736177 6.996628 6.703552 8.136323 11.994321 41 42 43 44 45 41 H 0.000000 42 H 6.058927 0.000000 43 H 10.419332 7.491306 0.000000 44 H 5.487443 4.162850 9.282523 0.000000 45 H 11.587504 9.185103 2.222869 10.211618 0.000000 46 H 8.495707 8.309067 4.794990 8.040090 4.295459 47 H 13.160019 11.227336 4.679400 11.583189 2.457526 48 H 10.555040 10.543764 6.336578 9.738357 4.958019 46 47 48 46 H 0.000000 47 H 4.958092 0.000000 48 H 2.482942 4.302319 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933373 0.0607867 0.0595270 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3006508258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000020 -0.000075 0.000041 Rot= 1.000000 -0.000013 -0.000004 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2032. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1462 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1462 487. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192506 A.U. after 8 cycles NFock= 8 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 0.000033124 -0.000013516 0.000045396 2 9 -0.000003687 -0.000003387 -0.000003303 3 9 -0.000003486 -0.000001176 -0.000010985 4 8 -0.000029798 -0.000040054 0.000006357 5 7 0.000021884 -0.000000942 0.000006097 6 7 0.000002773 0.000010577 -0.000032969 7 7 -0.000006860 -0.000001384 0.000001649 8 7 -0.000048796 0.000020080 0.000024901 9 7 0.000039546 0.000005600 -0.000013710 10 6 -0.000002460 0.000022435 -0.000027145 11 6 -0.000005436 -0.000029916 0.000046597 12 6 -0.000000163 -0.000017059 -0.000002903 13 6 0.000026914 -0.000008148 0.000029453 14 6 -0.000002702 0.000021042 0.000007361 15 6 -0.000016942 0.000007477 -0.000048421 16 6 0.000006144 0.000009924 -0.000013243 17 6 -0.000016396 0.000007761 -0.000026082 18 6 0.000023326 -0.000005354 0.000007264 19 6 -0.000005665 -0.000009277 0.000003127 20 6 0.000028748 0.000021280 -0.000010817 21 6 -0.000035130 -0.000016340 -0.000028539 22 6 -0.000027390 -0.000006960 -0.000008978 23 6 -0.000003775 0.000000528 0.000022558 24 6 -0.000026050 -0.000002459 -0.000000819 25 6 0.000033640 -0.000013365 0.000022172 26 6 -0.000010542 -0.000004493 0.000036367 27 6 0.000005827 -0.000007720 0.000016848 28 6 0.000051525 0.000004193 0.000009525 29 6 -0.000003856 0.000008356 -0.000049893 30 6 0.000004854 -0.000004500 0.000011809 31 6 -0.000063209 0.000000287 0.000033306 32 1 0.000019720 0.000012679 -0.000029501 33 1 -0.000002093 0.000002918 0.000003878 34 1 -0.000001535 -0.000006743 -0.000006273 35 1 0.000003581 -0.000001559 -0.000015652 36 1 0.000002557 0.000002942 -0.000004209 37 1 0.000000336 0.000003677 -0.000003127 38 1 0.000017561 0.000013716 0.000010077 39 1 -0.000008124 0.000000941 -0.000006135 40 1 -0.000000702 -0.000001912 -0.000004239 41 1 0.000000674 0.000005368 -0.000003892 42 1 0.000015102 0.000025210 0.000003008 43 1 -0.000011103 -0.000011921 0.000000536 44 1 0.000002580 -0.000008219 0.000011744 45 1 0.000004903 0.000006776 -0.000018219 46 1 0.000006126 0.000004116 -0.000004963 47 1 -0.000012443 -0.000004015 0.000001396 48 1 -0.000003101 0.000002536 0.000012588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063209 RMS 0.000018527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042444 RMS 0.000010773 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.15D-07 DEPred=-2.40D-07 R= 8.97D-01 Trust test= 8.97D-01 RLast= 8.12D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00185 0.00388 0.00462 0.00706 0.00828 Eigenvalues --- 0.00984 0.01097 0.01279 0.01501 0.01656 Eigenvalues --- 0.01728 0.01738 0.01758 0.01802 0.01892 Eigenvalues --- 0.02020 0.02040 0.02051 0.02119 0.02127 Eigenvalues --- 0.02145 0.02165 0.02172 0.02173 0.02190 Eigenvalues --- 0.02207 0.02213 0.02234 0.02239 0.02258 Eigenvalues --- 0.02266 0.02275 0.02343 0.02453 0.02510 Eigenvalues --- 0.02571 0.02818 0.03011 0.03920 0.04867 Eigenvalues --- 0.04934 0.05427 0.05647 0.05697 0.05872 Eigenvalues --- 0.06216 0.06731 0.07944 0.09338 0.12736 Eigenvalues --- 0.14661 0.15978 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16026 0.16057 0.16097 0.16275 0.16940 Eigenvalues --- 0.17594 0.18863 0.20502 0.21836 0.22194 Eigenvalues --- 0.22524 0.23102 0.23350 0.23663 0.24068 Eigenvalues --- 0.24212 0.24646 0.24922 0.24975 0.24991 Eigenvalues --- 0.25001 0.25126 0.25264 0.25375 0.27255 Eigenvalues --- 0.27598 0.28077 0.29071 0.29754 0.30399 Eigenvalues --- 0.31373 0.32528 0.33223 0.33770 0.34324 Eigenvalues --- 0.34498 0.34555 0.34705 0.34815 0.35312 Eigenvalues --- 0.35332 0.35375 0.35445 0.35496 0.35549 Eigenvalues --- 0.35666 0.35832 0.35905 0.36185 0.36301 Eigenvalues --- 0.36731 0.39768 0.41420 0.41941 0.42203 Eigenvalues --- 0.42912 0.43190 0.44768 0.45633 0.45729 Eigenvalues --- 0.46419 0.46714 0.47008 0.47170 0.47442 Eigenvalues --- 0.47821 0.48073 0.48801 0.49480 0.51726 Eigenvalues --- 0.52382 0.52956 0.54527 0.55511 0.58918 Eigenvalues --- 0.61489 0.64543 1.22726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.76484023D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30866 0.14524 -0.44761 -0.06768 0.01668 RFO-DIIS coefs: 0.06374 -0.01514 -0.01059 0.00670 Iteration 1 RMS(Cart)= 0.00188032 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000257 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 3.32121 0.00004 0.00002 0.00002 0.00004 3.32125 R2 3.23489 -0.00003 0.00010 -0.00015 -0.00005 3.23484 R3 2.56720 -0.00000 0.00006 -0.00006 0.00000 2.56721 R4 2.53696 0.00001 -0.00014 0.00012 -0.00002 2.53695 R5 2.66528 -0.00003 -0.00002 0.00002 -0.00000 2.66528 R6 1.84052 0.00001 -0.00001 0.00002 0.00001 1.84053 R7 2.57136 -0.00002 0.00002 -0.00004 -0.00002 2.57134 R8 2.73636 0.00002 -0.00012 0.00013 0.00002 2.73638 R9 2.54494 0.00003 0.00010 -0.00003 0.00007 2.54501 R10 2.45642 0.00002 -0.00006 0.00009 0.00003 2.45645 R11 2.60260 0.00002 -0.00001 0.00003 0.00002 2.60262 R12 2.51001 -0.00001 0.00003 -0.00002 0.00001 2.51002 R13 2.50159 0.00000 -0.00009 0.00008 -0.00001 2.50158 R14 2.56061 0.00002 -0.00002 0.00003 0.00001 2.56062 R15 2.20914 0.00004 -0.00002 0.00004 0.00002 2.20916 R16 2.94536 0.00001 0.00013 -0.00012 0.00001 2.94537 R17 2.92143 0.00000 0.00002 0.00002 0.00005 2.92148 R18 2.89049 -0.00002 0.00008 -0.00014 -0.00006 2.89043 R19 2.88149 -0.00001 0.00005 -0.00007 -0.00003 2.88146 R20 2.83643 -0.00001 0.00004 -0.00004 0.00001 2.83644 R21 2.07199 -0.00004 0.00004 -0.00008 -0.00004 2.07195 R22 2.06732 0.00000 0.00000 -0.00001 -0.00000 2.06732 R23 2.06161 -0.00000 -0.00001 -0.00000 -0.00001 2.06160 R24 2.63558 -0.00000 -0.00000 -0.00001 -0.00001 2.63557 R25 2.63898 0.00003 0.00004 -0.00000 0.00004 2.63902 R26 2.06131 0.00001 0.00001 0.00001 0.00002 2.06132 R27 2.06560 -0.00000 -0.00003 0.00002 -0.00002 2.06558 R28 2.06401 -0.00000 -0.00002 0.00001 -0.00001 2.06400 R29 2.61703 0.00000 -0.00005 0.00004 -0.00002 2.61701 R30 2.62836 -0.00002 -0.00002 -0.00000 -0.00002 2.62834 R31 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R32 2.60146 0.00000 -0.00002 0.00002 0.00000 2.60146 R33 2.76669 -0.00001 0.00005 -0.00005 -0.00000 2.76669 R34 2.62220 -0.00000 0.00006 -0.00004 0.00002 2.62222 R35 2.04612 0.00000 0.00001 -0.00001 0.00000 2.04612 R36 2.62055 0.00002 0.00001 0.00002 0.00003 2.62058 R37 2.04787 0.00000 0.00002 -0.00001 0.00001 2.04787 R38 2.04388 -0.00002 0.00001 -0.00004 -0.00003 2.04385 R39 2.04236 -0.00001 0.00001 -0.00002 -0.00001 2.04235 R40 2.65302 0.00002 -0.00001 0.00005 0.00003 2.65305 R41 2.65235 0.00000 0.00009 -0.00007 0.00002 2.65237 R42 2.04267 -0.00001 0.00000 -0.00002 -0.00002 2.04266 R43 2.61449 0.00002 -0.00006 0.00007 0.00001 2.61450 R44 2.05208 -0.00002 0.00002 -0.00006 -0.00004 2.05204 R45 2.61678 -0.00000 -0.00006 0.00005 -0.00001 2.61677 R46 2.04959 -0.00000 -0.00003 0.00002 -0.00001 2.04958 R47 2.65391 0.00000 0.00004 -0.00002 0.00002 2.65392 R48 2.05022 -0.00001 0.00003 -0.00004 -0.00001 2.05021 R49 2.65166 0.00002 0.00000 0.00002 0.00002 2.65168 R50 2.05046 -0.00001 0.00004 -0.00005 -0.00001 2.05045 R51 2.69149 -0.00003 -0.00001 -0.00003 -0.00005 2.69144 A1 1.55644 -0.00000 0.00001 -0.00002 -0.00001 1.55642 A2 1.86551 0.00001 -0.00004 0.00006 0.00002 1.86553 A3 2.09042 -0.00002 -0.00006 0.00004 -0.00002 2.09040 A4 1.91131 -0.00001 0.00002 -0.00007 -0.00005 1.91126 A5 2.26872 0.00003 -0.00007 0.00008 0.00001 2.26872 A6 1.95270 -0.00002 0.00009 -0.00012 -0.00004 1.95266 A7 1.77914 0.00000 -0.00001 0.00001 -0.00000 1.77914 A8 1.78453 -0.00004 0.00011 -0.00017 -0.00007 1.78447 A9 1.86435 -0.00002 0.00004 -0.00013 -0.00008 1.86426 A10 1.89842 0.00002 -0.00028 0.00032 0.00004 1.89846 A11 1.93392 0.00000 0.00002 0.00001 0.00003 1.93395 A12 1.92278 0.00000 0.00003 -0.00002 0.00001 1.92278 A13 1.91323 0.00002 -0.00004 0.00003 -0.00001 1.91322 A14 1.93006 -0.00002 0.00022 -0.00020 0.00002 1.93007 A15 1.93661 -0.00001 0.00010 -0.00010 -0.00001 1.93660 A16 1.95671 0.00000 -0.00002 0.00001 -0.00001 1.95670 A17 1.84963 0.00000 -0.00013 0.00010 -0.00003 1.84961 A18 1.92862 0.00000 -0.00011 0.00007 -0.00004 1.92858 A19 1.90999 0.00000 0.00015 -0.00010 0.00005 1.91004 A20 1.87931 -0.00000 0.00003 0.00001 0.00004 1.87935 A21 1.93352 0.00001 -0.00013 0.00013 0.00000 1.93352 A22 1.90117 -0.00001 -0.00003 0.00002 -0.00002 1.90115 A23 1.87618 0.00000 0.00014 -0.00013 0.00001 1.87619 A24 1.89480 0.00000 -0.00026 0.00018 -0.00008 1.89472 A25 1.95719 -0.00001 0.00029 -0.00020 0.00009 1.95728 A26 1.90010 0.00000 -0.00001 0.00000 -0.00001 1.90010 A27 2.14225 -0.00001 0.00004 -0.00011 -0.00006 2.14218 A28 2.11153 0.00001 -0.00003 0.00009 0.00005 2.11158 A29 2.02939 -0.00000 -0.00001 0.00002 0.00001 2.02940 A30 1.92272 0.00002 -0.00013 0.00017 0.00004 1.92276 A31 1.93277 -0.00000 0.00005 -0.00004 0.00000 1.93277 A32 1.92805 -0.00001 0.00000 -0.00005 -0.00004 1.92801 A33 1.89584 -0.00001 0.00007 -0.00005 0.00001 1.89585 A34 1.89239 -0.00000 -0.00000 -0.00001 -0.00002 1.89238 A35 1.89109 0.00000 0.00002 -0.00002 0.00000 1.89110 A36 1.98665 0.00000 -0.00005 0.00006 0.00001 1.98666 A37 2.11203 -0.00002 0.00019 -0.00017 0.00002 2.11205 A38 2.18447 0.00002 -0.00014 0.00011 -0.00003 2.18444 A39 2.07751 -0.00000 -0.00001 -0.00003 -0.00004 2.07748 A40 2.04489 -0.00001 0.00000 0.00002 0.00002 2.04491 A41 2.16071 0.00001 0.00000 0.00002 0.00002 2.16073 A42 2.13343 -0.00000 -0.00001 -0.00002 -0.00003 2.13340 A43 2.05417 0.00001 -0.00013 0.00016 0.00003 2.05419 A44 2.09557 -0.00001 0.00014 -0.00014 -0.00000 2.09557 A45 2.00060 0.00000 -0.00002 0.00003 0.00001 2.00061 A46 2.07994 0.00001 0.00005 -0.00001 0.00004 2.07998 A47 2.20264 -0.00001 -0.00002 -0.00002 -0.00004 2.20260 A48 2.04610 -0.00001 0.00003 -0.00005 -0.00002 2.04608 A49 2.11344 0.00000 0.00003 0.00000 0.00003 2.11346 A50 2.12365 0.00000 -0.00006 0.00005 -0.00001 2.12364 A51 2.06738 0.00000 0.00002 -0.00001 0.00001 2.06739 A52 2.12294 -0.00000 0.00003 -0.00003 -0.00000 2.12294 A53 2.09286 -0.00000 -0.00005 0.00005 -0.00001 2.09286 A54 1.93248 0.00002 -0.00008 0.00013 0.00005 1.93253 A55 2.13580 -0.00000 -0.00004 -0.00001 -0.00004 2.13576 A56 2.21488 -0.00002 0.00011 -0.00013 -0.00002 2.21486 A57 1.92835 0.00002 -0.00003 0.00005 0.00003 1.92838 A58 2.10535 -0.00002 0.00004 -0.00011 -0.00007 2.10528 A59 2.24945 0.00000 -0.00001 0.00006 0.00004 2.24949 A60 2.06871 0.00000 0.00001 -0.00000 0.00000 2.06871 A61 2.08513 -0.00001 0.00004 -0.00005 -0.00001 2.08512 A62 2.12935 0.00000 -0.00005 0.00005 0.00001 2.12936 A63 2.12292 -0.00000 -0.00007 0.00005 -0.00001 2.12290 A64 2.09015 0.00000 0.00004 -0.00002 0.00002 2.09017 A65 2.07011 0.00000 0.00003 -0.00003 -0.00000 2.07011 A66 2.01705 0.00003 -0.00004 0.00010 0.00005 2.01710 A67 2.11507 -0.00002 0.00001 -0.00005 -0.00004 2.11503 A68 2.15103 -0.00001 0.00004 -0.00005 -0.00001 2.15102 A69 2.11162 -0.00000 -0.00001 0.00002 0.00001 2.11163 A70 2.09644 0.00001 -0.00000 0.00004 0.00003 2.09647 A71 2.07512 -0.00001 0.00001 -0.00005 -0.00004 2.07508 A72 2.10999 0.00001 -0.00005 0.00007 0.00002 2.11001 A73 2.07120 0.00000 -0.00002 0.00004 0.00003 2.07123 A74 2.10199 -0.00001 0.00007 -0.00011 -0.00005 2.10195 A75 2.09338 -0.00001 0.00001 -0.00004 -0.00003 2.09335 A76 2.10160 0.00000 0.00000 -0.00001 -0.00001 2.10159 A77 2.08820 0.00001 -0.00001 0.00005 0.00005 2.08824 A78 2.09465 -0.00002 0.00003 -0.00007 -0.00004 2.09461 A79 2.10107 0.00000 -0.00000 0.00001 0.00000 2.10107 A80 2.08747 0.00001 -0.00003 0.00006 0.00003 2.08750 A81 2.08661 0.00002 -0.00001 0.00005 0.00005 2.08665 A82 2.09716 -0.00001 -0.00001 -0.00002 -0.00002 2.09714 A83 2.09942 -0.00001 0.00001 -0.00004 -0.00002 2.09940 A84 3.14122 -0.00000 -0.00001 0.00000 -0.00001 3.14122 A85 3.14173 0.00001 0.00002 0.00041 0.00043 3.14216 D1 0.00742 0.00001 0.00010 0.00006 0.00016 0.00758 D2 -3.12685 0.00000 -0.00004 0.00014 0.00010 -3.12676 D3 -0.00675 -0.00000 -0.00007 -0.00004 -0.00010 -0.00685 D4 -3.14030 0.00000 0.00036 -0.00009 0.00027 -3.14003 D5 -2.86814 0.00001 -0.00043 0.00033 -0.00010 -2.86824 D6 -0.79311 0.00002 -0.00053 0.00040 -0.00012 -0.79323 D7 1.33203 0.00001 -0.00042 0.00037 -0.00006 1.33197 D8 3.00425 0.00001 -0.00042 0.00021 -0.00021 3.00404 D9 0.01685 0.00000 0.00020 -0.00005 0.00015 0.01700 D10 -1.03478 -0.00000 0.00007 -0.00023 -0.00015 -1.03494 D11 1.04826 0.00000 -0.00035 0.00008 -0.00026 1.04800 D12 3.10446 0.00000 -0.00030 0.00002 -0.00027 3.10419 D13 1.91672 -0.00000 -0.00069 0.00009 -0.00061 1.91611 D14 -2.28342 0.00000 -0.00111 0.00039 -0.00072 -2.28414 D15 -0.22722 0.00000 -0.00106 0.00034 -0.00073 -0.22795 D16 -0.02378 -0.00000 -0.00022 0.00006 -0.00015 -0.02394 D17 3.12557 0.00001 -0.00020 0.00048 0.00029 3.12585 D18 -2.99049 -0.00000 0.00049 -0.00023 0.00026 -2.99023 D19 0.15886 0.00001 0.00051 0.00019 0.00070 0.15956 D20 -0.00581 -0.00000 -0.00010 -0.00006 -0.00017 -0.00598 D21 3.12810 -0.00000 0.00005 -0.00015 -0.00010 3.12800 D22 0.00043 0.00000 0.00005 0.00003 0.00008 0.00051 D23 3.14073 0.00000 -0.00008 0.00011 0.00002 3.14076 D24 -0.00520 -0.00000 -0.00013 0.00003 -0.00011 -0.00531 D25 3.12735 0.00000 -0.00014 0.00010 -0.00003 3.12732 D26 0.01894 0.00000 0.00012 -0.00004 0.00008 0.01903 D27 -3.13084 -0.00002 0.00010 -0.00048 -0.00038 -3.13122 D28 -0.00836 0.00000 0.00001 0.00001 0.00002 -0.00834 D29 -3.14071 -0.00000 0.00001 -0.00007 -0.00006 -3.14076 D30 -0.93375 0.00000 0.00011 0.00009 0.00020 -0.93355 D31 1.23198 0.00000 0.00002 0.00011 0.00013 1.23211 D32 -3.00552 0.00001 -0.00004 0.00020 0.00016 -3.00536 D33 -2.99288 -0.00001 0.00041 -0.00021 0.00020 -2.99268 D34 -0.82715 -0.00001 0.00032 -0.00018 0.00013 -0.82702 D35 1.21853 -0.00001 0.00026 -0.00010 0.00016 1.21869 D36 1.16261 0.00001 0.00014 0.00004 0.00018 1.16279 D37 -2.95485 0.00000 0.00005 0.00007 0.00011 -2.95473 D38 -0.90916 0.00001 -0.00001 0.00015 0.00014 -0.90902 D39 1.28580 0.00000 -0.00011 0.00016 0.00005 1.28585 D40 -0.80107 0.00001 0.00018 -0.00005 0.00012 -0.80095 D41 -2.90116 0.00000 0.00018 -0.00005 0.00013 -2.90103 D42 -2.95938 -0.00001 -0.00020 0.00018 -0.00003 -2.95941 D43 1.23693 -0.00001 0.00008 -0.00003 0.00005 1.23698 D44 -0.86315 -0.00001 0.00008 -0.00003 0.00005 -0.86310 D45 -0.84168 -0.00000 -0.00009 0.00007 -0.00003 -0.84171 D46 -2.92855 0.00000 0.00019 -0.00014 0.00005 -2.92851 D47 1.25454 0.00000 0.00019 -0.00014 0.00005 1.25459 D48 -3.04748 -0.00001 -0.00035 0.00004 -0.00031 -3.04779 D49 0.08674 -0.00001 -0.00002 -0.00029 -0.00030 0.08644 D50 1.18232 0.00000 -0.00040 0.00018 -0.00022 1.18210 D51 -1.96663 0.00000 -0.00006 -0.00015 -0.00021 -1.96685 D52 -0.94101 0.00000 -0.00055 0.00032 -0.00023 -0.94124 D53 2.19322 -0.00000 -0.00021 -0.00001 -0.00022 2.19299 D54 1.11876 0.00000 -0.00022 -0.00003 -0.00025 1.11851 D55 -0.97889 -0.00000 -0.00025 -0.00004 -0.00029 -0.97918 D56 -3.07409 0.00000 -0.00030 0.00004 -0.00027 -3.07436 D57 -1.06289 0.00000 -0.00018 -0.00002 -0.00020 -1.06309 D58 3.12265 -0.00000 -0.00021 -0.00004 -0.00024 3.12241 D59 1.02745 0.00000 -0.00027 0.00004 -0.00022 1.02723 D60 -3.12944 -0.00000 -0.00023 -0.00002 -0.00025 -3.12969 D61 1.05610 -0.00000 -0.00026 -0.00004 -0.00030 1.05580 D62 -1.03910 0.00000 -0.00032 0.00004 -0.00028 -1.03938 D63 1.78387 0.00001 -0.00083 0.00031 -0.00052 1.78335 D64 -1.34953 0.00001 -0.00098 0.00040 -0.00059 -1.35012 D65 -2.32914 -0.00000 -0.00080 0.00023 -0.00057 -2.32970 D66 0.82065 -0.00000 -0.00096 0.00032 -0.00064 0.82001 D67 -0.24396 0.00000 -0.00067 0.00017 -0.00051 -0.24447 D68 2.90582 0.00000 -0.00083 0.00025 -0.00058 2.90525 D69 0.00181 -0.00000 0.00027 -0.00025 0.00002 0.00183 D70 3.13048 0.00000 0.00024 -0.00017 0.00007 3.13056 D71 -3.13274 0.00000 -0.00005 0.00007 0.00001 -3.13273 D72 -0.00407 0.00000 -0.00008 0.00014 0.00006 -0.00400 D73 -3.13360 0.00000 -0.00035 0.00036 0.00001 -3.13359 D74 0.01476 0.00000 -0.00035 0.00033 -0.00003 0.01473 D75 0.00108 0.00000 -0.00003 0.00005 0.00002 0.00110 D76 -3.13374 0.00000 -0.00004 0.00002 -0.00002 -3.13377 D77 3.13314 -0.00000 0.00010 -0.00013 -0.00003 3.13311 D78 -0.00609 -0.00000 0.00007 -0.00006 0.00000 -0.00609 D79 0.00424 -0.00000 0.00012 -0.00020 -0.00008 0.00416 D80 -3.13499 -0.00000 0.00009 -0.00014 -0.00004 -3.13503 D81 0.00148 -0.00000 0.00009 -0.00017 -0.00008 0.00140 D82 -3.14069 0.00000 0.00004 -0.00003 0.00001 -3.14068 D83 3.13615 -0.00000 0.00009 -0.00014 -0.00004 3.13611 D84 -0.00602 0.00000 0.00005 0.00001 0.00005 -0.00597 D85 0.00517 0.00000 0.00003 0.00001 0.00004 0.00521 D86 3.13787 -0.00000 -0.00045 0.00007 -0.00038 3.13749 D87 -3.13503 0.00000 0.00017 -0.00007 0.00010 -3.13493 D88 -0.00233 -0.00000 -0.00031 -0.00001 -0.00031 -0.00265 D89 -3.10318 -0.00001 -0.00232 -0.00044 -0.00276 -3.10594 D90 0.03829 -0.00001 -0.00231 -0.00046 -0.00277 0.03552 D91 0.03697 -0.00001 -0.00247 -0.00036 -0.00283 0.03414 D92 -3.10476 -0.00001 -0.00246 -0.00038 -0.00284 -3.10759 D93 3.14088 -0.00000 -0.00000 -0.00004 -0.00004 3.14084 D94 -0.00140 0.00000 -0.00006 0.00007 0.00001 -0.00139 D95 -0.00309 -0.00000 0.00003 -0.00010 -0.00007 -0.00317 D96 3.13782 -0.00000 -0.00003 0.00000 -0.00003 3.13779 D97 3.13958 0.00000 -0.00010 0.00022 0.00012 3.13970 D98 -0.00133 0.00000 -0.00004 0.00011 0.00007 -0.00126 D99 -0.00145 0.00000 -0.00005 0.00008 0.00003 -0.00142 D100 3.14083 -0.00000 0.00001 -0.00003 -0.00002 3.14081 D101 -3.14121 -0.00000 -0.00014 -0.00000 -0.00015 -3.14136 D102 0.00382 -0.00000 -0.00036 -0.00006 -0.00041 0.00340 D103 0.00051 -0.00000 -0.00015 0.00001 -0.00014 0.00037 D104 -3.13764 -0.00000 -0.00036 -0.00004 -0.00041 -3.13805 D105 -3.14149 0.00000 0.00013 0.00000 0.00013 -3.14136 D106 0.00146 0.00000 0.00013 -0.00002 0.00011 0.00157 D107 -0.00002 0.00000 0.00013 -0.00001 0.00012 0.00010 D108 -3.14026 0.00000 0.00014 -0.00004 0.00010 -3.14016 D109 -0.00071 0.00000 0.00006 0.00000 0.00007 -0.00064 D110 -3.14058 -0.00000 -0.00003 -0.00003 -0.00006 -3.14063 D111 3.13749 0.00000 0.00027 0.00006 0.00033 3.13782 D112 -0.00238 0.00000 0.00018 0.00003 0.00021 -0.00217 D113 -0.00026 -0.00000 -0.00003 0.00000 -0.00003 -0.00029 D114 -3.14151 0.00000 -0.00006 0.00002 -0.00004 -3.14155 D115 3.13995 0.00000 -0.00003 0.00003 -0.00001 3.13994 D116 -0.00129 0.00000 -0.00006 0.00004 -0.00002 -0.00131 D117 0.00042 -0.00000 0.00005 -0.00002 0.00003 0.00044 D118 -3.14050 -0.00000 -0.00001 -0.00003 -0.00004 -3.14053 D119 3.14029 0.00000 0.00014 0.00002 0.00015 3.14044 D120 -0.00062 0.00000 0.00008 -0.00000 0.00008 -0.00053 D121 0.00007 0.00000 -0.00006 0.00001 -0.00005 0.00002 D122 3.14098 0.00000 -0.00001 0.00003 0.00002 3.14100 D123 3.14131 -0.00000 -0.00003 -0.00000 -0.00004 3.14128 D124 -0.00096 0.00000 0.00002 0.00001 0.00003 -0.00093 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.012622 0.000006 NO RMS Displacement 0.001880 0.000004 NO Predicted change in Energy=-1.278080D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749720 -1.467289 2.593813 2 9 0 -3.557797 -1.009953 1.734323 3 9 0 -6.953769 -0.996243 -1.496782 4 8 0 -0.809580 0.378160 -1.212908 5 7 0 -2.237396 1.999339 0.848972 6 7 0 1.595994 -1.029886 0.202778 7 7 0 -2.020775 2.782948 -0.242137 8 7 0 -3.914864 3.418480 0.836083 9 7 0 8.778248 0.620437 -1.727288 10 6 0 -1.520832 -0.152337 -0.116581 11 6 0 -0.844926 -1.509351 0.245310 12 6 0 -1.410719 0.831384 1.070945 13 6 0 -2.986491 -0.390358 -0.483623 14 6 0 -0.755769 -2.417231 -0.976503 15 6 0 0.511651 -1.318953 0.858809 16 6 0 -3.938847 -0.806850 0.446266 17 6 0 -3.442900 -0.188572 -1.787928 18 6 0 2.682702 -0.900712 1.038952 19 6 0 -5.273261 -1.016748 0.141095 20 6 0 -4.771390 -0.388029 -2.148231 21 6 0 -3.373938 2.384128 1.460507 22 6 0 2.407057 -1.100285 2.372858 23 6 0 -5.666085 -0.799683 -1.171938 24 6 0 3.990108 -0.576624 0.465236 25 6 0 -3.055551 3.614258 -0.193155 26 6 0 5.139976 -0.474482 1.264236 27 6 0 4.110389 -0.360545 -0.916379 28 6 0 6.368910 -0.167175 0.707960 29 6 0 5.335443 -0.052954 -1.483933 30 6 0 6.478182 0.046809 -0.675730 31 6 0 7.741238 0.362147 -1.253432 32 1 0 -1.489233 -1.975572 1.000066 33 1 0 -0.367732 1.147636 1.165560 34 1 0 -1.728671 0.378337 2.011070 35 1 0 -0.107178 -1.969896 -1.730875 36 1 0 -1.744608 -2.574260 -1.415044 37 1 0 -0.343724 -3.390240 -0.700051 38 1 0 -1.055262 1.318135 -1.281427 39 1 0 -2.719699 0.128484 -2.531820 40 1 0 -5.977076 -1.334819 0.899942 41 1 0 -5.114902 -0.229300 -3.163702 42 1 0 -3.751284 1.889863 2.345426 43 1 0 3.079301 -1.059307 3.218115 44 1 0 -3.181752 4.394810 -0.930186 45 1 0 5.075601 -0.640058 2.335499 46 1 0 3.222488 -0.437863 -1.534430 47 1 0 7.251689 -0.091467 1.334083 48 1 0 5.418910 0.112506 -2.553043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416173 0.000000 3 F 8.734907 4.687521 0.000000 4 O 4.508683 4.262127 6.302430 0.000000 5 N 4.897433 3.403402 6.059723 2.986340 0.000000 6 N 2.573819 5.376578 8.717114 3.126267 4.928352 7 N 5.812295 4.544769 6.339624 2.862236 1.360693 8 N 6.979877 4.532698 5.845253 4.804653 2.197276 9 N 9.353490 12.915841 15.816547 9.604673 11.396619 10 C 3.772365 2.882808 5.668680 1.410404 2.464846 11 C 2.839037 3.134682 6.373078 2.385444 3.822864 12 C 3.502930 2.905261 6.376429 2.404738 1.448029 13 C 4.958796 2.372672 4.139189 2.421036 2.836830 14 C 3.989492 4.144922 6.380055 2.805886 5.003366 15 C 1.757532 4.174016 7.834886 2.986278 4.309109 16 C 5.199115 1.358507 3.591805 3.734892 3.306328 17 C 6.197808 3.618580 3.614319 2.754307 3.632277 18 C 2.544606 6.280072 9.964971 4.347691 5.714346 19 C 6.518828 2.341205 2.346735 4.868628 4.337551 20 C 7.357610 4.115072 2.357347 4.142199 4.593895 21 C 5.755202 3.410068 5.743488 4.212717 1.346761 22 C 1.711805 5.999614 10.129659 5.038876 5.787992 23 C 7.469212 3.596588 1.342494 4.997463 4.865646 24 C 3.977969 7.666109 11.126277 5.173469 6.750159 25 C 6.933210 5.034953 6.176752 4.068981 2.088867 26 C 4.693377 8.726910 12.415882 6.500804 7.792166 27 C 4.984017 8.139351 11.097593 4.983945 6.998564 28 C 6.068116 10.015150 13.529303 7.451030 8.875933 29 C 6.297397 9.505932 12.325367 6.166086 8.185490 30 C 6.767398 10.375258 13.497384 7.315041 9.060816 31 C 8.187151 11.767648 14.759664 8.550929 10.328293 32 H 2.794869 2.398022 6.087239 3.301399 4.047530 33 H 3.182206 3.892968 7.420254 2.538588 2.078767 34 H 3.144574 2.312929 6.441750 3.352426 2.058378 35 H 4.437320 4.983559 6.919437 2.505000 5.191172 36 H 4.849535 3.956416 5.443545 3.103534 5.127028 37 H 3.967732 4.682116 7.075217 3.831564 5.918871 38 H 5.102355 4.558226 6.339961 0.973965 2.529838 39 H 6.391828 4.494265 4.501517 2.334614 3.893901 40 H 6.938050 2.579659 2.610144 5.839645 5.010431 41 H 8.311160 5.198524 2.597740 4.765544 5.417419 42 H 5.620605 2.969818 5.774780 4.858046 2.131482 43 H 2.446048 6.801114 11.085880 6.068251 6.575365 44 H 7.889185 6.037589 6.603983 4.673393 3.129775 45 H 4.411834 8.662205 12.630083 6.947180 7.915561 46 H 4.921044 7.548794 10.191634 4.126359 6.436683 47 H 6.764274 10.855819 14.513010 8.467099 9.728800 48 H 7.126514 10.011128 12.467084 6.376568 8.587949 6 7 8 9 10 6 N 0.000000 7 N 5.274151 0.000000 8 N 7.110456 2.270249 0.000000 9 N 7.617973 11.113102 13.248208 0.000000 10 C 3.253719 2.980202 4.403372 10.452876 0.000000 11 C 2.487928 4.477058 5.835841 10.051498 1.558621 12 C 3.641203 2.430011 3.608180 10.568333 1.545979 13 C 4.677532 3.325776 4.136513 11.873394 1.529552 14 C 2.974259 5.401981 6.879017 10.034371 2.540578 15 C 1.299898 4.944781 6.483658 8.876135 2.538379 16 C 5.544681 4.127898 4.243341 12.980216 2.567485 17 C 5.482807 3.638933 4.485421 12.248046 2.547363 18 C 1.377246 6.110093 7.888247 6.864522 4.423236 19 C 6.869544 5.016295 4.690362 14.269413 3.859317 20 C 6.817830 4.610224 4.912156 13.593634 3.840479 21 C 6.159350 2.211132 1.323778 12.686539 3.514948 22 C 2.317763 6.443865 7.921338 7.769438 4.745969 23 C 7.394635 5.195003 4.989170 14.524597 4.326194 24 C 2.450737 6.922270 8.864929 5.400593 5.557787 25 C 6.584961 1.328246 1.355020 12.302656 4.067980 26 C 3.740986 8.009767 9.865525 4.835813 6.810051 27 C 2.832440 6.922957 9.041949 4.838265 5.691545 28 C 4.876496 8.943866 10.891710 3.515065 7.932725 29 C 4.216974 7.981124 10.148965 3.516474 6.991998 30 C 5.076102 8.939057 11.030373 2.593286 8.021005 31 C 6.467019 10.108407 12.229961 1.169036 9.345751 32 H 3.323946 4.946627 5.916618 10.936128 2.138244 33 H 3.086222 2.718163 4.224622 9.607053 2.159503 34 H 4.038119 3.308235 3.924602 11.154788 2.202660 35 H 2.742887 5.335514 7.079713 9.255303 2.812096 36 H 4.020206 5.491052 6.759476 11.001549 2.757135 37 H 3.185730 6.413301 7.840370 10.017542 3.494286 38 H 3.839951 2.039121 4.131903 9.868308 1.932850 39 H 5.238803 3.574537 4.857495 11.536555 2.711000 40 H 7.611203 5.823458 5.181761 15.114396 4.721197 41 H 7.550514 5.213713 5.544788 13.993033 4.712559 42 H 6.458270 3.238478 2.154423 13.235846 3.899612 43 H 3.360554 7.262717 8.639618 7.730236 5.753610 44 H 7.316952 2.102231 2.147180 12.566736 4.908885 45 H 4.099772 8.289737 9.977396 5.639565 7.054325 46 H 2.452318 6.287722 8.451775 5.658946 4.958921 47 H 5.843575 9.834904 11.715786 3.494165 8.891865 48 H 4.849154 8.235318 10.465896 3.496429 7.359790 11 12 13 14 15 11 C 0.000000 12 C 2.545748 0.000000 13 C 2.523844 2.528318 0.000000 14 C 1.524803 3.895447 3.054058 0.000000 15 C 1.500977 2.892137 3.860234 2.486149 0.000000 16 C 3.179031 3.076600 1.394683 3.840519 4.498819 17 C 3.553587 3.652838 1.396510 3.584132 4.890956 18 C 3.666670 4.444915 5.892235 4.264384 2.218297 19 C 4.456868 4.381717 2.451929 4.859847 5.837092 20 C 4.733235 4.810839 2.440654 4.649281 6.149750 21 C 4.799144 2.533180 3.409916 5.987226 5.401171 22 C 3.907581 4.472330 6.144415 4.791246 2.435718 23 C 5.075017 5.079276 2.796704 5.173573 6.523649 24 C 4.929087 5.614116 7.043292 5.290538 3.578494 25 C 5.597363 3.470995 4.015730 6.502422 6.178036 26 C 6.158588 6.682383 8.312734 6.599621 4.722171 27 C 5.217703 5.987720 7.110125 5.283282 4.125622 28 C 7.352205 7.851847 9.433621 7.659062 5.971335 29 C 6.580906 7.267747 8.388625 6.553636 5.510006 30 C 7.543066 8.117954 9.476710 7.648006 6.310278 31 C 8.914647 9.454164 10.781606 8.944314 7.717162 32 H 1.096427 2.808949 2.637426 2.154033 2.110602 33 H 2.852043 1.093978 3.455882 4.176995 2.636564 34 H 2.731717 1.090954 2.897670 4.205631 3.037687 35 H 2.159092 4.170921 3.512979 1.090805 2.741010 36 H 2.168002 4.229661 2.679412 1.093059 3.440480 37 H 2.163944 4.700746 4.003792 1.092224 2.729824 38 H 3.220223 2.428359 2.699089 3.759739 3.740329 39 H 3.729574 3.897103 2.129668 3.571652 4.902353 40 H 5.176676 5.057005 3.427807 5.652850 6.488877 41 H 5.611826 5.725230 3.426208 5.345365 7.001860 42 H 4.940856 2.867564 3.713197 6.209620 5.538876 43 H 4.943650 5.324034 7.137520 5.843505 3.496651 44 H 6.457682 4.454109 4.809925 7.231282 7.034829 45 H 6.338549 6.770272 8.544420 6.937765 4.844704 46 H 4.567210 5.464940 6.297449 4.478360 3.721901 47 H 8.291622 8.715401 10.402582 8.652594 6.867367 48 H 7.049598 7.764915 8.670994 6.856508 6.145811 16 17 18 19 20 16 C 0.000000 17 C 2.370623 0.000000 18 C 6.648684 6.783906 0.000000 19 C 1.384864 2.785180 8.007307 0.000000 20 C 2.756801 1.390859 8.123082 2.426555 0.000000 21 C 3.395606 4.144378 6.902954 4.112691 4.760327 22 C 6.638400 7.236391 1.376632 7.998439 8.513381 23 C 2.366852 2.386515 8.637157 1.387618 1.386753 24 C 7.932319 7.776692 1.464068 9.279482 9.144923 25 C 4.553599 4.141841 7.404768 5.145500 4.773335 26 C 9.121653 9.113901 2.504121 10.487659 10.482727 27 C 8.175952 7.605350 2.480603 9.465820 8.966840 28 C 10.330901 10.124304 3.773031 11.686884 11.502734 29 C 9.502972 8.784651 3.757749 10.775630 10.134181 30 C 10.511997 9.986002 4.271252 11.827712 11.353863 31 C 11.860856 11.210438 5.695491 13.161430 12.566992 32 H 2.770056 3.844878 4.308350 3.997004 4.817117 33 H 4.134036 4.468243 3.676534 5.458782 5.721161 34 H 2.956036 4.206227 4.694805 4.243487 5.210109 35 H 4.557884 3.781985 4.074129 5.576843 4.942809 36 H 3.376818 2.952075 5.331410 4.159183 3.805073 37 H 4.573057 4.586834 4.287323 5.535461 5.542086 38 H 3.976876 2.868366 4.927455 5.026605 4.179947 39 H 3.351144 1.084858 6.557103 3.869974 2.150200 40 H 2.153823 3.867891 8.671767 1.082763 3.411956 41 H 3.840383 2.165642 8.883452 3.401004 1.083687 42 H 3.303672 4.636766 7.133748 3.952705 5.140268 43 H 7.549919 8.267875 2.220630 8.901414 9.533186 44 H 5.433698 4.670258 8.143210 5.899746 5.185184 45 H 9.211801 9.474774 2.734034 10.585663 10.822688 46 H 7.439356 6.674863 2.669811 8.678723 8.017563 47 H 11.248470 11.141392 4.649476 12.615615 12.520739 48 H 9.869584 8.899872 4.627728 11.084048 10.210613 21 22 23 24 25 21 C 0.000000 22 C 6.811272 0.000000 23 C 4.724442 8.822220 0.000000 24 C 7.999112 2.533633 9.796538 0.000000 25 C 2.085470 7.658422 5.220706 8.224250 0.000000 26 C 8.983145 3.014883 11.082042 1.403934 9.274073 27 C 8.318532 3.777253 9.789668 1.403573 8.226349 28 C 10.099434 4.397597 12.197344 2.425956 10.194691 29 C 9.511173 4.954512 11.031254 2.425575 9.247883 30 C 10.348470 5.213806 12.183841 2.807308 10.190762 31 C 11.618994 6.613787 13.457815 4.231558 11.325682 32 H 4.771907 4.222767 4.852464 5.680342 5.926493 33 H 3.263921 3.769638 6.109705 4.738596 3.892904 34 H 2.652022 4.406979 5.198317 6.000499 4.134054 35 H 6.309846 4.890626 5.708174 4.853026 6.499250 36 H 5.958953 5.810088 4.311172 6.357119 6.442774 37 H 6.869755 4.717357 5.938113 5.296832 7.528209 38 H 3.745771 5.584819 5.075119 5.665395 3.233832 39 H 4.631914 7.200650 3.375198 7.382482 4.211029 40 H 4.573962 8.515761 2.162354 10.005428 5.850088 41 H 5.589658 9.380404 2.143889 9.807703 5.276174 42 H 1.081558 6.845941 4.824103 8.339534 3.146740 43 H 7.522681 1.080764 9.788859 2.939540 8.432994 44 H 3.129727 8.505349 5.763082 8.837303 1.080927 45 H 9.016985 2.708197 11.300947 2.163378 9.518872 46 H 7.774710 4.046063 8.903316 2.146429 7.591606 47 H 10.910935 5.056405 13.177655 3.410013 11.059116 48 H 9.928899 5.899713 11.207883 3.409747 9.468254 26 27 28 29 30 26 C 0.000000 27 C 2.414148 0.000000 28 C 1.383532 2.788690 0.000000 29 C 2.787172 1.384733 2.426005 0.000000 30 C 2.413712 2.414599 1.404396 1.403210 0.000000 31 C 3.715530 3.717385 2.451637 2.452201 1.424250 32 H 6.802167 6.134888 8.068832 7.512850 8.389161 33 H 5.742460 5.163589 6.878988 6.402143 7.174169 34 H 6.961564 6.573472 8.219885 7.893210 8.641831 35 H 6.224112 4.587078 7.151045 5.775618 6.967596 36 H 7.680176 6.279346 8.725273 7.515906 8.662035 37 H 6.513911 5.391195 7.578266 6.633618 7.638868 38 H 6.933602 5.443820 7.828291 6.539266 7.663936 39 H 8.749177 7.035546 9.653311 8.125042 9.383643 40 H 11.156242 10.295883 12.402566 11.631815 12.630324 41 H 11.172702 9.495983 12.119059 10.585954 11.860263 42 H 9.263563 8.803955 10.456148 10.050231 10.824334 43 H 2.899318 4.318038 4.233002 5.311514 5.285632 44 H 9.888207 8.705683 10.710293 9.624544 10.596423 45 H 1.085894 3.403598 2.131936 3.873019 3.392126 46 H 3.392732 1.084589 3.873185 2.148321 3.401737 47 H 2.147304 3.873597 1.084924 3.408035 2.157958 48 H 3.872205 2.148178 3.408058 1.085052 2.156542 31 32 33 34 35 31 C 0.000000 32 H 9.784926 0.000000 33 H 8.498465 3.322586 0.000000 34 H 10.016807 2.573003 1.777319 0.000000 35 H 8.201464 3.060743 4.263358 4.705910 0.000000 36 H 9.931257 2.501279 4.733689 4.522868 1.773748 37 H 8.930468 2.490758 4.906465 4.844628 1.770856 38 H 8.848339 4.030142 2.547452 3.489589 3.451378 39 H 10.541351 4.291307 4.499004 4.656437 3.445284 40 H 13.989598 4.534460 6.139860 4.713645 6.463763 41 H 13.010737 5.790674 6.570699 6.214020 5.491809 42 H 12.139347 4.676372 3.659428 2.547051 6.692793 43 H 6.614296 5.160503 4.578823 5.161432 5.956117 44 H 11.648114 6.868206 4.780690 5.185989 7.113620 45 H 4.581535 6.831108 5.847604 6.887707 6.720496 46 H 4.597617 5.566734 4.763762 6.144162 3.670475 47 H 2.672201 8.947913 7.721357 9.018088 8.189957 48 H 2.672923 8.044072 6.955913 8.484675 5.962382 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.955223 4.797195 0.000000 39 H 3.082664 4.624073 2.397729 0.000000 40 H 4.980880 6.206399 6.001732 4.952651 0.000000 41 H 4.462682 6.230992 4.734786 2.502855 4.298688 42 H 6.172218 6.983257 4.555158 5.287168 4.176380 43 H 6.857940 5.701086 6.556884 8.252333 9.352423 44 H 7.132209 8.289413 3.756495 4.580421 6.632636 45 H 8.020160 6.793170 7.382693 9.222156 11.167148 46 H 5.408371 4.704316 4.631056 6.051870 9.558382 47 H 9.729097 8.527011 8.822319 10.696830 13.294158 48 H 7.734969 6.993623 6.707120 8.138653 11.995264 41 42 43 44 45 41 H 0.000000 42 H 6.058118 0.000000 43 H 10.419284 7.491067 0.000000 44 H 5.487081 4.162782 9.282057 0.000000 45 H 11.586902 9.182293 2.222609 10.207765 0.000000 46 H 8.497653 8.312946 4.795141 8.045752 4.295493 47 H 13.159850 11.225591 4.679221 11.580599 2.457468 48 H 10.557033 10.547343 6.336653 9.743879 4.958029 46 47 48 46 H 0.000000 47 H 4.958107 0.000000 48 H 2.482892 4.302375 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933801 0.0607797 0.0595259 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2955541027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000001 -0.000142 0.000057 Rot= 1.000000 -0.000033 -0.000004 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2619 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2619 2161. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192522 A.U. after 7 cycles NFock= 7 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 0.000019555 -0.000006453 0.000032130 2 9 -0.000008871 -0.000001206 -0.000000948 3 9 -0.000009862 0.000000771 -0.000011274 4 8 -0.000039376 -0.000018885 0.000009250 5 7 -0.000012740 -0.000003724 0.000006800 6 7 -0.000005043 0.000011313 -0.000008787 7 7 -0.000007522 0.000012490 0.000000565 8 7 -0.000023973 0.000004443 0.000019517 9 7 0.000018085 0.000015968 -0.000003328 10 6 0.000007861 0.000015201 -0.000024294 11 6 0.000008029 -0.000018638 0.000045547 12 6 0.000002584 -0.000006087 -0.000017729 13 6 0.000018449 -0.000005851 0.000012257 14 6 0.000000159 0.000016468 0.000003203 15 6 -0.000009779 -0.000004596 -0.000055423 16 6 0.000010677 0.000006679 -0.000008330 17 6 -0.000006302 0.000012095 -0.000004773 18 6 0.000025724 0.000004680 0.000007673 19 6 -0.000014865 -0.000004500 -0.000007712 20 6 0.000015088 0.000011836 -0.000009267 21 6 -0.000003895 -0.000015701 -0.000006443 22 6 -0.000022215 -0.000012878 -0.000008581 23 6 0.000009251 0.000000226 0.000021095 24 6 -0.000017257 -0.000003051 -0.000003041 25 6 0.000031352 -0.000011198 -0.000001178 26 6 -0.000011187 -0.000003079 0.000015529 27 6 0.000002425 -0.000008811 0.000024167 28 6 0.000027872 0.000004515 -0.000002201 29 6 0.000002179 0.000008156 -0.000028020 30 6 -0.000002116 0.000006528 0.000014632 31 6 -0.000021386 -0.000019895 0.000013153 32 1 0.000019433 0.000002886 -0.000020992 33 1 -0.000003262 0.000007719 0.000008122 34 1 -0.000005309 -0.000014547 -0.000007363 35 1 -0.000001160 -0.000002211 -0.000007851 36 1 -0.000003014 0.000003344 -0.000007921 37 1 -0.000000698 -0.000001124 -0.000004279 38 1 0.000021874 0.000009405 0.000014148 39 1 -0.000006603 -0.000000337 -0.000006196 40 1 0.000001164 -0.000002192 -0.000004604 41 1 0.000000152 0.000005732 -0.000001476 42 1 0.000003453 0.000011373 0.000006765 43 1 -0.000005704 -0.000011295 -0.000000190 44 1 0.000001111 -0.000001890 0.000007590 45 1 0.000001876 0.000002024 -0.000006690 46 1 0.000001294 0.000003336 -0.000004214 47 1 -0.000007438 -0.000002918 0.000000921 48 1 -0.000000071 0.000003879 0.000010036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055423 RMS 0.000013344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030478 RMS 0.000007803 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.59D-07 DEPred=-1.28D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 6.20D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00123 0.00380 0.00471 0.00678 0.00831 Eigenvalues --- 0.00998 0.01107 0.01284 0.01503 0.01660 Eigenvalues --- 0.01723 0.01758 0.01798 0.01805 0.01979 Eigenvalues --- 0.02033 0.02041 0.02115 0.02125 0.02139 Eigenvalues --- 0.02149 0.02172 0.02173 0.02180 0.02207 Eigenvalues --- 0.02213 0.02216 0.02233 0.02243 0.02260 Eigenvalues --- 0.02272 0.02278 0.02343 0.02452 0.02478 Eigenvalues --- 0.02557 0.02808 0.03369 0.03922 0.04906 Eigenvalues --- 0.04996 0.05428 0.05640 0.05701 0.05891 Eigenvalues --- 0.06230 0.06974 0.07979 0.09336 0.12952 Eigenvalues --- 0.14676 0.15982 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16011 0.16035 0.16121 0.16259 0.16965 Eigenvalues --- 0.17651 0.18978 0.21091 0.21866 0.22205 Eigenvalues --- 0.22526 0.23043 0.23368 0.23659 0.23961 Eigenvalues --- 0.24210 0.24649 0.24870 0.24965 0.24999 Eigenvalues --- 0.25001 0.25017 0.25277 0.26078 0.27182 Eigenvalues --- 0.27590 0.28192 0.29077 0.29724 0.30316 Eigenvalues --- 0.31916 0.32568 0.33289 0.33522 0.34313 Eigenvalues --- 0.34381 0.34541 0.34579 0.34860 0.35287 Eigenvalues --- 0.35333 0.35375 0.35394 0.35492 0.35561 Eigenvalues --- 0.35669 0.35735 0.35859 0.35914 0.36532 Eigenvalues --- 0.36578 0.39673 0.41423 0.41962 0.42208 Eigenvalues --- 0.42938 0.43057 0.44783 0.45219 0.45872 Eigenvalues --- 0.46695 0.46927 0.47061 0.47313 0.47468 Eigenvalues --- 0.47722 0.48101 0.48700 0.50079 0.51321 Eigenvalues --- 0.52382 0.52948 0.54419 0.55636 0.59642 Eigenvalues --- 0.61557 0.64530 1.22324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.33567178D-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: 2.15925 -0.72085 -0.41502 -0.10262 0.06737 RFO-DIIS coefs: 0.01187 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00304520 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32125 0.00003 0.00002 0.00009 0.00011 3.32136 R2 3.23484 -0.00002 -0.00006 -0.00002 -0.00008 3.23476 R3 2.56721 -0.00000 0.00000 0.00001 0.00001 2.56722 R4 2.53695 0.00001 -0.00003 -0.00000 -0.00003 2.53692 R5 2.66528 -0.00003 0.00001 -0.00006 -0.00004 2.66524 R6 1.84053 0.00000 0.00001 -0.00000 0.00000 1.84053 R7 2.57134 0.00000 -0.00005 0.00004 -0.00000 2.57134 R8 2.73638 0.00001 0.00002 -0.00001 0.00001 2.73639 R9 2.54501 0.00001 0.00011 -0.00002 0.00009 2.54510 R10 2.45645 0.00001 0.00005 -0.00002 0.00003 2.45648 R11 2.60262 0.00002 0.00002 0.00003 0.00005 2.60266 R12 2.51002 -0.00002 0.00002 -0.00004 -0.00002 2.51000 R13 2.50158 0.00000 -0.00002 0.00001 -0.00001 2.50157 R14 2.56062 0.00002 0.00000 0.00003 0.00003 2.56064 R15 2.20916 0.00002 0.00003 0.00000 0.00003 2.20918 R16 2.94537 0.00002 -0.00002 0.00011 0.00009 2.94546 R17 2.92148 -0.00002 0.00010 -0.00008 0.00001 2.92149 R18 2.89043 -0.00001 -0.00008 -0.00000 -0.00008 2.89036 R19 2.88146 -0.00001 -0.00004 0.00001 -0.00004 2.88142 R20 2.83644 -0.00001 0.00002 -0.00003 -0.00000 2.83643 R21 2.07195 -0.00003 -0.00005 -0.00003 -0.00007 2.07187 R22 2.06732 0.00000 -0.00001 0.00001 -0.00000 2.06732 R23 2.06160 -0.00000 -0.00002 0.00001 -0.00001 2.06159 R24 2.63557 0.00000 -0.00001 -0.00000 -0.00001 2.63556 R25 2.63902 0.00001 0.00005 0.00001 0.00005 2.63907 R26 2.06132 -0.00000 0.00003 -0.00002 0.00001 2.06133 R27 2.06558 0.00000 -0.00003 0.00002 -0.00001 2.06557 R28 2.06400 0.00000 -0.00002 0.00001 -0.00000 2.06400 R29 2.61701 0.00001 -0.00003 0.00002 -0.00001 2.61700 R30 2.62834 -0.00001 -0.00003 -0.00001 -0.00004 2.62830 R31 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00001 -0.00001 -0.00000 2.60145 R33 2.76669 -0.00001 0.00001 -0.00002 -0.00001 2.76668 R34 2.62222 -0.00001 0.00003 -0.00002 0.00001 2.62222 R35 2.04612 -0.00000 0.00001 -0.00000 0.00000 2.04613 R36 2.62058 0.00001 0.00003 0.00001 0.00004 2.62063 R37 2.04787 -0.00000 0.00001 -0.00000 0.00001 2.04788 R38 2.04385 -0.00000 -0.00004 0.00001 -0.00003 2.04382 R39 2.04235 -0.00000 -0.00002 0.00000 -0.00002 2.04233 R40 2.65305 0.00001 0.00005 -0.00001 0.00004 2.65309 R41 2.65237 -0.00001 0.00003 -0.00002 0.00001 2.65238 R42 2.04266 -0.00000 -0.00003 0.00001 -0.00001 2.04264 R43 2.61450 0.00001 0.00000 0.00002 0.00002 2.61452 R44 2.05204 -0.00001 -0.00005 0.00000 -0.00005 2.05200 R45 2.61677 0.00001 -0.00002 0.00002 -0.00000 2.61676 R46 2.04958 0.00000 -0.00002 0.00001 -0.00001 2.04957 R47 2.65392 -0.00000 0.00003 -0.00002 0.00001 2.65393 R48 2.05021 -0.00001 -0.00001 -0.00001 -0.00002 2.05019 R49 2.65168 0.00001 0.00003 -0.00000 0.00003 2.65171 R50 2.05045 -0.00001 -0.00001 -0.00001 -0.00002 2.05043 R51 2.69144 -0.00001 -0.00007 0.00002 -0.00005 2.69139 A1 1.55642 -0.00000 -0.00002 -0.00000 -0.00002 1.55641 A2 1.86553 0.00001 -0.00003 0.00010 0.00007 1.86560 A3 2.09040 -0.00002 -0.00002 -0.00006 -0.00008 2.09032 A4 1.91126 -0.00000 -0.00005 0.00000 -0.00005 1.91122 A5 2.26872 0.00002 -0.00003 0.00007 0.00004 2.26876 A6 1.95266 -0.00001 -0.00005 0.00003 -0.00002 1.95264 A7 1.77914 0.00000 -0.00004 0.00007 0.00002 1.77916 A8 1.78447 -0.00001 -0.00013 0.00011 -0.00002 1.78444 A9 1.86426 -0.00001 -0.00016 0.00009 -0.00008 1.86419 A10 1.89846 0.00001 -0.00000 -0.00003 -0.00003 1.89843 A11 1.93395 0.00000 0.00002 0.00000 0.00003 1.93398 A12 1.92278 0.00001 0.00004 0.00003 0.00007 1.92285 A13 1.91322 0.00001 -0.00002 0.00007 0.00005 1.91327 A14 1.93007 -0.00002 0.00012 -0.00015 -0.00004 1.93003 A15 1.93660 -0.00002 -0.00000 -0.00004 -0.00004 1.93656 A16 1.95670 0.00000 -0.00002 0.00003 0.00001 1.95671 A17 1.84961 0.00001 -0.00006 0.00007 0.00001 1.84962 A18 1.92858 0.00001 -0.00008 0.00006 -0.00002 1.92855 A19 1.91004 -0.00000 0.00009 -0.00007 0.00002 1.91006 A20 1.87935 -0.00000 0.00008 -0.00006 0.00003 1.87938 A21 1.93352 -0.00001 0.00000 -0.00007 -0.00006 1.93346 A22 1.90115 -0.00001 -0.00003 -0.00004 -0.00007 1.90108 A23 1.87619 0.00001 0.00001 0.00007 0.00008 1.87627 A24 1.89472 0.00001 -0.00016 0.00009 -0.00006 1.89466 A25 1.95728 -0.00001 0.00019 -0.00011 0.00009 1.95737 A26 1.90010 0.00000 -0.00002 0.00005 0.00003 1.90012 A27 2.14218 0.00000 -0.00008 0.00003 -0.00005 2.14214 A28 2.11158 0.00000 0.00006 -0.00001 0.00005 2.11163 A29 2.02940 -0.00001 0.00002 -0.00003 -0.00001 2.02939 A30 1.92276 0.00001 0.00005 0.00001 0.00006 1.92282 A31 1.93277 -0.00000 0.00001 -0.00000 0.00000 1.93278 A32 1.92801 -0.00000 -0.00006 0.00001 -0.00005 1.92796 A33 1.89585 -0.00000 0.00003 -0.00002 0.00001 1.89586 A34 1.89238 -0.00000 -0.00003 0.00001 -0.00002 1.89235 A35 1.89110 0.00000 0.00001 -0.00001 -0.00000 1.89110 A36 1.98666 -0.00000 0.00003 -0.00003 -0.00001 1.98666 A37 2.11205 -0.00003 0.00007 -0.00008 -0.00001 2.11204 A38 2.18444 0.00003 -0.00009 0.00011 0.00002 2.18446 A39 2.07748 0.00001 -0.00005 0.00002 -0.00003 2.07745 A40 2.04491 -0.00001 0.00003 -0.00004 -0.00001 2.04489 A41 2.16073 0.00001 0.00002 0.00002 0.00004 2.16077 A42 2.13340 0.00000 -0.00004 0.00001 -0.00003 2.13338 A43 2.05419 0.00001 0.00003 0.00001 0.00004 2.05424 A44 2.09557 -0.00001 0.00000 -0.00002 -0.00002 2.09555 A45 2.00061 -0.00000 0.00001 -0.00002 -0.00001 2.00060 A46 2.07998 0.00000 0.00006 -0.00000 0.00005 2.08003 A47 2.20260 -0.00000 -0.00007 0.00002 -0.00004 2.20255 A48 2.04608 -0.00000 -0.00003 0.00000 -0.00003 2.04605 A49 2.11346 0.00000 0.00005 -0.00000 0.00004 2.11350 A50 2.12364 0.00000 -0.00001 0.00000 -0.00001 2.12363 A51 2.06739 0.00000 0.00001 0.00002 0.00003 2.06742 A52 2.12294 -0.00000 -0.00001 0.00001 0.00000 2.12294 A53 2.09286 -0.00000 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0.00001 -2.90102 D42 -2.95941 -0.00001 -0.00000 -0.00017 -0.00018 -2.95958 D43 1.23698 -0.00000 0.00013 -0.00014 -0.00002 1.23696 D44 -0.86310 -0.00001 0.00014 -0.00020 -0.00006 -0.86317 D45 -0.84171 0.00000 0.00007 -0.00017 -0.00010 -0.84181 D46 -2.92851 0.00001 0.00020 -0.00014 0.00007 -2.92844 D47 1.25459 0.00000 0.00021 -0.00019 0.00002 1.25461 D48 -3.04779 0.00000 -0.00045 0.00014 -0.00032 -3.04811 D49 0.08644 -0.00000 -0.00037 -0.00008 -0.00045 0.08600 D50 1.18210 0.00001 -0.00025 -0.00002 -0.00027 1.18183 D51 -1.96685 0.00000 -0.00017 -0.00023 -0.00040 -1.96724 D52 -0.94124 -0.00000 -0.00036 0.00000 -0.00036 -0.94160 D53 2.19299 -0.00001 -0.00028 -0.00021 -0.00049 2.19250 D54 1.11851 0.00000 -0.00044 0.00020 -0.00024 1.11827 D55 -0.97918 0.00000 -0.00051 0.00022 -0.00029 -0.97947 D56 -3.07436 0.00000 -0.00048 0.00022 -0.00026 -3.07462 D57 -1.06309 -0.00000 -0.00035 0.00015 -0.00020 -1.06329 D58 3.12241 -0.00000 -0.00042 0.00017 -0.00025 3.12215 D59 1.02723 0.00000 -0.00040 0.00017 -0.00022 1.02701 D60 -3.12969 0.00000 -0.00046 0.00023 -0.00023 -3.12992 D61 1.05580 0.00000 -0.00053 0.00024 -0.00028 1.05552 D62 -1.03938 0.00000 -0.00050 0.00025 -0.00025 -1.03963 D63 1.78335 0.00001 -0.00111 0.00052 -0.00059 1.78276 D64 -1.35012 0.00001 -0.00112 0.00061 -0.00051 -1.35063 D65 -2.32970 0.00000 -0.00119 0.00053 -0.00066 -2.33036 D66 0.82001 0.00000 -0.00120 0.00062 -0.00058 0.81943 D67 -0.24447 -0.00000 -0.00107 0.00044 -0.00063 -0.24510 D68 2.90525 0.00000 -0.00108 0.00053 -0.00055 2.90470 D69 0.00183 -0.00000 0.00010 -0.00012 -0.00002 0.00181 D70 3.13056 -0.00000 0.00013 -0.00011 0.00002 3.13058 D71 -3.13273 0.00000 0.00002 0.00009 0.00011 -3.13262 D72 -0.00400 0.00000 0.00005 0.00009 0.00014 -0.00386 D73 -3.13359 0.00000 -0.00003 0.00011 0.00009 -3.13350 D74 0.01473 0.00000 -0.00011 0.00019 0.00008 0.01481 D75 0.00110 -0.00000 0.00005 -0.00009 -0.00004 0.00107 D76 -3.13377 0.00000 -0.00003 -0.00001 -0.00004 -3.13381 D77 3.13311 -0.00000 -0.00005 -0.00004 -0.00009 3.13302 D78 -0.00609 -0.00000 -0.00001 -0.00002 -0.00003 -0.00612 D79 0.00416 -0.00000 -0.00008 -0.00004 -0.00013 0.00404 D80 -3.13503 -0.00000 -0.00004 -0.00003 -0.00007 -3.13510 D81 0.00140 -0.00000 -0.00012 0.00004 -0.00008 0.00132 D82 -3.14068 0.00000 0.00001 0.00001 0.00002 -3.14066 D83 3.13611 -0.00000 -0.00004 -0.00004 -0.00007 3.13603 D84 -0.00597 -0.00000 0.00010 -0.00006 0.00003 -0.00594 D85 0.00521 -0.00000 -0.00007 -0.00009 -0.00016 0.00504 D86 3.13749 -0.00000 -0.00064 -0.00013 -0.00077 3.13672 D87 -3.13493 -0.00000 0.00010 -0.00002 0.00008 -3.13485 D88 -0.00265 -0.00000 -0.00047 -0.00005 -0.00052 -0.00317 D89 -3.10594 -0.00001 -0.00456 -0.00031 -0.00486 -3.11080 D90 0.03552 -0.00001 -0.00458 -0.00029 -0.00486 0.03065 D91 0.03414 -0.00001 -0.00473 -0.00039 -0.00512 0.02902 D92 -3.10759 -0.00001 -0.00475 -0.00037 -0.00512 -3.11271 D93 3.14084 0.00000 -0.00007 0.00004 -0.00003 3.14081 D94 -0.00139 0.00000 0.00001 -0.00001 0.00000 -0.00139 D95 -0.00317 -0.00000 -0.00011 0.00003 -0.00009 -0.00325 D96 3.13779 -0.00000 -0.00004 -0.00003 -0.00006 3.13773 D97 3.13970 0.00000 0.00016 -0.00004 0.00012 3.13982 D98 -0.00126 0.00000 0.00009 0.00001 0.00010 -0.00116 D99 -0.00142 0.00000 0.00004 -0.00001 0.00002 -0.00140 D100 3.14081 0.00000 -0.00004 0.00004 -0.00000 3.14081 D101 -3.14136 -0.00000 -0.00025 -0.00000 -0.00025 3.14158 D102 0.00340 -0.00000 -0.00069 -0.00003 -0.00072 0.00269 D103 0.00037 -0.00000 -0.00023 -0.00002 -0.00025 0.00012 D104 -3.13805 -0.00000 -0.00067 -0.00005 -0.00072 -3.13877 D105 -3.14136 0.00000 0.00022 -0.00000 0.00022 -3.14114 D106 0.00157 0.00000 0.00019 -0.00000 0.00019 0.00176 D107 0.00010 0.00000 0.00020 0.00001 0.00022 0.00032 D108 -3.14016 0.00000 0.00017 0.00002 0.00019 -3.13996 D109 -0.00064 0.00000 0.00010 -0.00001 0.00010 -0.00055 D110 -3.14063 -0.00000 -0.00009 0.00000 -0.00009 -3.14072 D111 3.13782 0.00000 0.00054 0.00002 0.00056 3.13837 D112 -0.00217 0.00000 0.00034 0.00003 0.00038 -0.00179 D113 -0.00029 0.00000 -0.00004 0.00002 -0.00003 -0.00032 D114 -3.14155 -0.00000 -0.00007 -0.00000 -0.00007 3.14156 D115 3.13994 0.00000 -0.00001 0.00001 -0.00000 3.13994 D116 -0.00131 0.00000 -0.00004 -0.00001 -0.00005 -0.00136 D117 0.00044 0.00000 0.00006 0.00004 0.00010 0.00054 D118 -3.14053 0.00000 -0.00004 0.00005 0.00001 -3.14053 D119 3.14044 0.00000 0.00025 0.00003 0.00028 3.14072 D120 -0.00053 0.00000 0.00015 0.00004 0.00019 -0.00035 D121 0.00002 -0.00000 -0.00009 -0.00004 -0.00013 -0.00011 D122 3.14100 -0.00000 0.00001 -0.00005 -0.00004 3.14096 D123 3.14128 -0.00000 -0.00006 -0.00002 -0.00009 3.14119 D124 -0.00093 -0.00000 0.00004 -0.00003 0.00001 -0.00092 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.020470 0.000006 NO RMS Displacement 0.003045 0.000004 NO Predicted change in Energy=-1.568620D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749741 -1.467666 2.593125 2 9 0 -3.557491 -1.011700 1.733837 3 9 0 -6.953895 -0.995529 -1.496796 4 8 0 -0.809779 0.379186 -1.212423 5 7 0 -2.237695 1.999026 0.850219 6 7 0 1.596135 -1.029974 0.202124 7 7 0 -2.020803 2.783253 -0.240390 8 7 0 -3.915737 3.417564 0.837103 9 7 0 8.778932 0.619451 -1.726946 10 6 0 -1.520981 -0.152050 -0.116451 11 6 0 -0.844849 -1.509249 0.244529 12 6 0 -1.410977 0.830992 1.071658 13 6 0 -2.986589 -0.389956 -0.483596 14 6 0 -0.755597 -2.416232 -0.977919 15 6 0 0.511737 -1.319081 0.858075 16 6 0 -3.938764 -0.807463 0.446018 17 6 0 -3.443235 -0.186899 -1.787652 18 6 0 2.682787 -0.900833 1.038417 19 6 0 -5.273179 -1.017340 0.140856 20 6 0 -4.771747 -0.386159 -2.147910 21 6 0 -3.374819 2.383054 1.461256 22 6 0 2.407053 -1.100692 2.372260 23 6 0 -5.666234 -0.799011 -1.171902 24 6 0 3.990284 -0.576777 0.464901 25 6 0 -3.055899 3.614158 -0.191560 26 6 0 5.138990 -0.469026 1.264872 27 6 0 4.111894 -0.366436 -0.917490 28 6 0 6.368105 -0.162111 0.708750 29 6 0 5.337104 -0.059255 -1.484924 30 6 0 6.478691 0.045906 -0.675751 31 6 0 7.741906 0.360799 -1.253284 32 1 0 -1.489041 -1.976066 0.998959 33 1 0 -0.368018 1.147302 1.166375 34 1 0 -1.728858 0.377443 2.011556 35 1 0 -0.107287 -1.968202 -1.732128 36 1 0 -1.744456 -2.573326 -1.416375 37 1 0 -0.343161 -3.389272 -0.702171 38 1 0 -1.055213 1.319282 -1.280181 39 1 0 -2.720226 0.131005 -2.531363 40 1 0 -5.976842 -1.336285 0.899479 41 1 0 -5.115462 -0.226471 -3.163166 42 1 0 -3.752230 1.888507 2.345970 43 1 0 3.079297 -1.060445 3.217542 44 1 0 -3.181942 4.395021 -0.928278 45 1 0 5.073535 -0.629424 2.336833 46 1 0 3.224900 -0.447898 -1.536303 47 1 0 7.249924 -0.081972 1.335654 48 1 0 5.421588 0.101673 -2.554633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415714 0.000000 3 F 8.734780 4.687517 0.000000 4 O 4.508344 4.262034 6.302450 0.000000 5 N 4.896984 3.403985 6.059569 2.986188 0.000000 6 N 2.573877 5.376462 8.717255 3.126515 4.928805 7 N 5.811630 4.545399 6.339807 2.861987 1.360692 8 N 6.979669 4.533305 5.844046 4.804089 2.197327 9 N 9.353447 12.916075 15.817173 9.605511 11.397854 10 C 3.772112 2.882695 5.668630 1.410382 2.464804 11 C 2.839076 3.134329 6.373113 2.385398 3.822940 12 C 3.502485 2.905429 6.376290 2.404702 1.448033 13 C 4.958613 2.372658 4.139180 2.421006 2.836748 14 C 3.989759 4.144508 6.380167 2.805760 5.003320 15 C 1.757590 4.173735 7.834907 2.986215 4.309208 16 C 5.198848 1.358514 3.591783 3.734851 3.306568 17 C 6.197792 3.618596 3.614307 2.754348 3.631798 18 C 2.544619 6.279886 9.965034 4.347729 5.714520 19 C 6.518588 2.341197 2.346739 4.868633 4.337720 20 C 7.357575 4.115055 2.357341 4.142231 4.593398 21 C 5.755100 3.410576 5.742359 4.212301 1.346809 22 C 1.711763 5.999274 10.129561 5.038651 5.787793 23 C 7.469088 3.596575 1.342478 4.997494 4.865476 24 C 3.977956 7.666046 11.126485 5.173769 6.750626 25 C 6.932699 5.035605 6.176345 4.068447 2.088879 26 C 4.693298 8.726008 12.415390 6.499563 7.789654 27 C 4.984095 8.140354 11.098786 4.986563 7.002678 28 C 6.068060 10.014493 13.529032 7.450230 8.874138 29 C 6.297460 9.506913 12.326614 6.168522 8.189444 30 C 6.767371 10.375432 13.497892 7.315797 9.061934 31 C 8.187094 11.767881 14.760267 8.551802 10.329615 32 H 2.794993 2.397610 6.087272 3.301336 4.047711 33 H 3.181675 3.893076 7.420107 2.538471 2.078721 34 H 3.144218 2.313167 6.441630 3.352425 2.058434 35 H 4.437662 4.983143 6.919359 2.504759 5.190959 36 H 4.849700 3.955958 5.443727 3.103634 5.127098 37 H 3.968120 4.681763 7.075538 3.831366 5.918862 38 H 5.101710 4.558418 6.340325 0.973966 2.529609 39 H 6.391933 4.494299 4.501485 2.334739 3.893256 40 H 6.937768 2.579684 2.610149 5.839650 5.010783 41 H 8.311202 5.198510 2.597706 4.765619 5.416793 42 H 5.620741 2.970493 5.773662 4.857801 2.131502 43 H 2.445926 6.800788 11.085763 6.068117 6.575332 44 H 7.888569 6.038256 6.603702 4.672775 3.129768 45 H 4.411749 8.660505 12.628928 6.944631 7.910301 46 H 4.921231 7.550663 10.193593 4.131295 6.443824 47 H 6.764152 10.854638 14.512265 8.465470 9.725282 48 H 7.126597 10.012713 12.468980 6.380319 8.594043 6 7 8 9 10 6 N 0.000000 7 N 5.274349 0.000000 8 N 7.110874 2.270268 0.000000 9 N 7.618036 11.114232 13.249845 0.000000 10 C 3.254021 2.980132 4.402984 10.453570 0.000000 11 C 2.487952 4.477006 5.835665 10.051628 1.558669 12 C 3.641704 2.429955 3.608212 10.569351 1.545986 13 C 4.677734 3.325831 4.135791 11.874018 1.529510 14 C 2.974030 5.401791 6.878515 10.034124 2.540563 15 C 1.299913 4.944647 6.483732 8.876190 2.538426 16 C 5.544737 4.128314 4.243151 12.980664 2.567413 17 C 5.483177 3.638562 4.483831 12.248888 2.547388 18 C 1.377271 6.109959 7.888574 6.864508 4.423354 19 C 6.869599 5.016752 4.689966 14.269884 3.859264 20 C 6.818143 4.609935 4.910332 13.594460 3.840457 21 C 6.159915 2.211135 1.323771 12.688128 3.514631 22 C 2.317775 6.443359 7.921428 7.769377 4.745846 23 C 7.394815 5.195142 4.987969 14.525251 4.326159 24 C 2.450793 6.922456 8.865577 5.400583 5.558094 25 C 6.585162 1.328236 1.355035 12.304019 4.067670 26 C 3.741112 8.006608 9.862893 4.835797 6.809093 27 C 2.832466 6.927408 9.046553 4.838226 5.693585 28 C 4.876634 8.941466 10.889810 3.515044 7.932134 29 C 4.217022 7.985456 10.153578 3.516446 6.993902 30 C 5.076173 8.940023 11.031815 2.593274 8.021644 31 C 6.467067 10.109635 12.231687 1.169050 9.346469 32 H 3.323906 4.946704 5.916612 10.936111 2.138269 33 H 3.086779 2.717908 4.224787 9.608154 2.159464 34 H 4.038619 3.308235 3.924808 11.155654 2.202723 35 H 2.742854 5.335087 7.078963 9.255315 2.812002 36 H 4.020077 5.491106 6.758948 11.001453 2.757230 37 H 3.185107 6.413095 7.840005 10.016616 3.494272 38 H 3.840036 2.038808 4.131377 9.869132 1.932881 39 H 5.239351 3.573818 4.855644 11.537603 2.711109 40 H 7.611183 5.824100 5.181807 15.114757 4.721146 41 H 7.550916 5.213250 5.542606 13.994017 4.712569 42 H 6.458994 3.238467 2.154398 13.237415 3.899469 43 H 3.360572 7.262392 8.639998 7.730191 5.753543 44 H 7.316993 2.102196 2.147196 12.568026 4.908535 45 H 4.099968 8.283603 9.971676 5.639499 7.052243 46 H 2.452308 6.295803 8.459524 5.658873 4.962550 47 H 5.843708 9.830555 11.711844 3.494192 8.890574 48 H 4.849167 8.242316 10.473044 3.496415 7.362634 11 12 13 14 15 11 C 0.000000 12 C 2.545853 0.000000 13 C 2.523893 2.528257 0.000000 14 C 1.524784 3.895478 3.054092 0.000000 15 C 1.500975 2.892276 3.860265 2.486111 0.000000 16 C 3.178902 3.076632 1.394680 3.840350 4.498723 17 C 3.553869 3.652646 1.396538 3.584550 4.891167 18 C 3.666693 4.445135 5.892313 4.264332 2.218313 19 C 4.456774 4.381703 2.451947 4.859744 5.837012 20 C 4.733458 4.810597 2.440644 4.649681 6.149918 21 C 4.799083 2.533251 3.409217 5.986907 5.401384 22 C 3.907560 4.472172 6.144302 4.791315 2.435708 23 C 5.075083 5.079141 2.796710 5.173721 6.523696 24 C 4.929156 5.614587 7.043530 5.290436 3.578532 25 C 5.597161 3.470951 4.015348 6.501950 6.177913 26 C 6.158692 6.680528 8.311946 6.600597 4.722240 27 C 5.217816 5.991048 7.111771 5.281835 4.125687 28 C 7.352345 7.850610 9.433129 7.659833 5.971426 29 C 6.581035 7.270849 8.390226 6.552358 5.510079 30 C 7.543186 8.118908 9.477259 7.647768 6.310337 31 C 8.914756 9.455247 10.782238 8.944008 7.717200 32 H 1.096388 2.809084 2.637493 2.154004 2.110590 33 H 2.852092 1.093978 3.455790 4.176959 2.636676 34 H 2.731934 1.090947 2.897684 4.205808 3.037924 35 H 2.159122 4.170888 3.512844 1.090811 2.741113 36 H 2.167984 4.229763 2.679566 1.093053 3.440445 37 H 2.163890 4.700779 4.003921 1.092221 2.729635 38 H 3.220183 2.428197 2.699307 3.759681 3.740111 39 H 3.730020 3.896906 2.129718 3.572307 4.902716 40 H 5.176508 5.057060 3.427834 5.652638 6.488734 41 H 5.612134 5.724960 3.426211 5.345913 7.002111 42 H 4.941018 2.867695 3.712687 6.209575 5.539302 43 H 4.943597 5.323995 7.137434 5.843498 3.496619 44 H 6.457390 4.454028 4.809565 7.230683 7.034578 45 H 6.338698 6.766268 8.542703 6.939672 4.844828 46 H 4.567349 5.470683 6.300329 4.475543 3.721996 47 H 8.291744 8.712887 10.401477 8.653886 6.867436 48 H 7.049724 7.769545 8.673427 6.854450 6.145873 16 17 18 19 20 16 C 0.000000 17 C 2.370639 0.000000 18 C 6.648654 6.784137 0.000000 19 C 1.384859 2.785223 8.007283 0.000000 20 C 2.756777 1.390839 8.123278 2.426576 0.000000 21 C 3.395312 4.143035 6.903427 4.112166 4.758785 22 C 6.638207 7.236419 1.376630 7.998255 8.513381 23 C 2.366831 2.386535 8.637246 1.387621 1.386775 24 C 7.932426 7.777095 1.464063 9.279593 9.145288 25 C 4.553756 4.140721 7.404762 5.145640 4.772209 26 C 9.120893 9.113292 2.504132 10.487008 10.482207 27 C 8.177210 7.607194 2.480625 9.466962 8.968467 28 C 10.330395 10.123983 3.773057 11.686463 11.502478 29 C 9.504214 8.786484 3.757778 10.776789 10.135842 30 C 10.512373 9.986749 4.271250 11.828093 11.354571 31 C 11.861303 11.211285 5.695462 13.161889 12.567808 32 H 2.769932 3.845152 4.308344 3.996898 4.817338 33 H 4.134035 4.468034 3.676770 5.458751 5.720910 34 H 2.956112 4.206132 4.695062 4.243483 5.209934 35 H 4.557615 3.782153 4.074273 5.576616 4.942967 36 H 3.376650 2.952750 5.331389 4.159080 3.805697 37 H 4.573012 4.587366 4.286996 5.535507 5.542673 38 H 3.977144 2.868581 4.927215 5.026966 4.180204 39 H 3.351173 1.084856 6.557482 3.870016 2.150170 40 H 2.153843 3.867935 8.671683 1.082764 3.411975 41 H 3.840362 2.165629 8.883735 3.401016 1.083691 42 H 3.303463 4.635689 7.134392 3.952184 5.138918 43 H 7.549737 8.267919 2.220650 8.901220 9.533186 44 H 5.433904 4.669131 8.143034 5.899998 5.184078 45 H 9.210235 9.473256 2.734086 10.584294 10.821353 46 H 7.441570 6.677973 2.669872 8.680695 8.020239 47 H 11.247423 11.140453 4.649476 12.614696 12.519917 48 H 9.871506 8.902619 4.627748 11.085842 10.213103 21 22 23 24 25 21 C 0.000000 22 C 6.811495 0.000000 23 C 4.723308 8.822135 0.000000 24 C 7.999879 2.533599 9.796778 0.000000 25 C 2.085457 7.658122 5.220247 8.224571 0.000000 26 C 8.980973 3.014762 11.081499 1.403955 9.270911 27 C 8.322801 3.777310 9.790998 1.403580 8.231000 28 C 10.097956 4.397515 12.197041 2.425993 10.192282 29 C 9.515380 4.954559 11.032618 2.425607 9.252527 30 C 10.349914 5.213760 12.184386 2.807310 10.191922 31 C 11.620663 6.613712 13.458454 4.231534 11.327144 32 H 4.771982 4.222770 4.852529 5.680337 5.926465 33 H 3.264183 3.769437 6.109563 4.739125 3.892823 34 H 2.652262 4.406898 5.198209 6.000939 4.134137 35 H 6.309350 4.890857 5.708131 4.853152 6.498493 36 H 5.958569 5.810115 4.311415 6.357095 6.442438 37 H 6.869579 4.717351 5.938452 5.296313 7.527796 38 H 3.745352 5.584254 5.075471 5.665456 3.233310 39 H 4.630468 7.200805 3.375208 7.383055 4.209479 40 H 4.573795 8.515532 2.162351 10.005464 5.850570 41 H 5.587911 9.380482 2.143895 9.808170 5.274721 42 H 1.081542 6.846369 4.823027 8.340417 3.146714 43 H 7.523154 1.080756 9.788763 2.939535 8.432943 44 H 3.129711 8.504898 5.762727 8.837451 1.080920 45 H 9.012011 2.708039 11.299674 2.163408 9.512542 46 H 7.781770 4.046218 8.905523 2.146448 7.599807 47 H 10.907671 5.056258 13.176840 3.410029 11.054580 48 H 9.935232 5.899778 11.209949 3.409767 9.475729 26 27 28 29 30 26 C 0.000000 27 C 2.414157 0.000000 28 C 1.383543 2.788708 0.000000 29 C 2.787210 1.384731 2.426055 0.000000 30 C 2.413705 2.414579 1.404401 1.403225 0.000000 31 C 3.715493 3.717339 2.451600 2.452177 1.424224 32 H 6.802403 6.134669 8.069040 7.512662 8.389147 33 H 5.740153 5.167544 6.877452 6.405746 7.175230 34 H 6.959985 6.576250 8.218835 7.895815 8.642650 35 H 6.225188 4.585933 7.151961 5.774650 6.967616 36 H 7.681081 6.278223 8.726039 7.514902 8.661931 37 H 6.515449 5.388081 7.579338 6.630771 7.637985 38 H 6.931342 5.447219 7.826623 6.542477 7.664629 39 H 8.748641 7.037749 9.653083 8.127226 9.384595 40 H 11.155599 10.296824 12.402128 11.632779 12.630602 41 H 11.172294 9.497724 12.118919 10.587757 11.861106 42 H 9.261778 8.807916 10.454985 10.054129 10.825789 43 H 2.899144 4.318147 4.232884 5.311616 5.285605 44 H 9.884674 8.710433 10.707507 9.629360 10.597472 45 H 1.085869 3.403606 2.131888 3.873033 3.392078 46 H 3.392752 1.084585 3.873199 2.148276 3.401698 47 H 2.147292 3.873604 1.084913 3.408087 2.157986 48 H 3.872232 2.148176 3.408100 1.085041 2.156566 31 32 33 34 35 31 C 0.000000 32 H 9.784882 0.000000 33 H 8.499659 3.322672 0.000000 34 H 10.017726 2.573299 1.777329 0.000000 35 H 8.201424 3.060742 4.263293 4.706029 0.000000 36 H 9.931100 2.501158 4.733735 4.523051 1.773753 37 H 8.929449 2.490790 4.906382 4.844854 1.770844 38 H 8.849221 4.030137 2.547048 3.489469 3.451141 39 H 10.542414 4.291706 4.498779 4.656357 3.445707 40 H 13.989944 4.534267 6.139898 4.713697 6.463463 41 H 13.011704 5.790967 6.570419 6.213819 5.492115 42 H 12.140991 4.676685 3.659743 2.547387 6.692585 43 H 6.614238 5.160444 4.578800 5.161423 5.956305 44 H 11.649507 6.868108 4.780525 5.186040 7.112685 45 H 4.581450 6.831600 5.842707 6.884195 6.722328 46 H 4.597546 5.566336 4.770555 6.148838 3.667852 47 H 2.672208 8.948210 7.718342 9.015899 8.191318 48 H 2.672925 8.043744 6.961234 8.488522 5.960650 36 37 38 39 40 36 H 0.000000 37 H 1.771859 0.000000 38 H 3.955503 4.797041 0.000000 39 H 3.083623 4.624796 2.397859 0.000000 40 H 4.980616 6.206320 6.002115 4.952693 0.000000 41 H 4.463484 6.231747 4.735041 2.502823 4.298692 42 H 6.172062 6.983399 4.554875 5.286041 4.176185 43 H 6.857885 5.700947 6.556431 8.252511 9.352174 44 H 7.131792 8.288849 3.755926 4.578744 6.633252 45 H 8.021866 6.796536 7.378469 9.220646 11.165862 46 H 5.406138 4.698778 4.637660 6.055559 9.560038 47 H 9.730333 8.529121 8.819377 10.695937 13.293265 48 H 7.733268 6.989324 6.712358 8.141900 11.996784 41 42 43 44 45 41 H 0.000000 42 H 6.056577 0.000000 43 H 10.419359 7.491710 0.000000 44 H 5.485564 4.162757 9.281867 0.000000 45 H 11.585683 9.177918 2.222254 10.200926 0.000000 46 H 8.500433 8.319325 4.795358 8.054265 4.295531 47 H 13.159143 11.222785 4.679000 11.575521 2.457383 48 H 10.559707 10.553085 6.336786 9.751850 4.958032 46 47 48 46 H 0.000000 47 H 4.958110 0.000000 48 H 2.482833 4.302426 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2934322 0.0607712 0.0595242 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2888571794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000017 -0.000195 0.000051 Rot= 1.000000 -0.000076 -0.000006 0.000014 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3011 793. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2714 41. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192536 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000869 -0.000013806 0.000006975 2 9 -0.000009095 0.000001878 -0.000002746 3 9 -0.000020835 0.000001076 -0.000011332 4 8 -0.000031668 -0.000015511 -0.000002400 5 7 -0.000051876 0.000000707 0.000012708 6 7 -0.000009505 0.000005644 0.000017873 7 7 -0.000009141 0.000016796 0.000001422 8 7 -0.000009688 -0.000004161 0.000007308 9 7 -0.000003403 -0.000019593 0.000006091 10 6 0.000029428 0.000005033 -0.000017469 11 6 0.000014589 0.000011117 0.000032466 12 6 0.000013380 0.000002579 -0.000023198 13 6 -0.000002640 -0.000007627 -0.000008216 14 6 0.000003862 0.000007279 -0.000001172 15 6 0.000000782 0.000001053 -0.000049585 16 6 0.000016515 -0.000000269 0.000002042 17 6 0.000008926 0.000010696 0.000019801 18 6 0.000019576 0.000003367 0.000003216 19 6 -0.000023003 0.000001791 -0.000020278 20 6 -0.000007364 -0.000000538 -0.000007506 21 6 0.000045423 -0.000003506 0.000003618 22 6 -0.000016069 -0.000005635 -0.000002641 23 6 0.000030135 0.000004646 0.000015375 24 6 -0.000003694 -0.000004780 -0.000005811 25 6 0.000023025 -0.000009090 -0.000002555 26 6 -0.000007067 0.000003616 -0.000008461 27 6 -0.000002343 -0.000002304 0.000024198 28 6 -0.000005309 -0.000003932 -0.000013026 29 6 0.000008953 0.000000808 0.000002325 30 6 -0.000002623 -0.000017973 0.000010714 31 6 0.000013456 0.000048003 -0.000002527 32 1 0.000008991 -0.000008109 -0.000005346 33 1 -0.000003335 0.000006937 0.000015151 34 1 -0.000011798 -0.000018430 -0.000004980 35 1 -0.000004265 -0.000000295 -0.000001805 36 1 -0.000006876 0.000004329 -0.000010373 37 1 -0.000001992 -0.000005264 -0.000006558 38 1 0.000017744 0.000008074 0.000012747 39 1 -0.000002901 0.000000599 -0.000004089 40 1 0.000003875 -0.000002481 -0.000003632 41 1 0.000000875 0.000006559 0.000000538 42 1 -0.000010901 -0.000007783 0.000004921 43 1 0.000001372 -0.000006927 -0.000001067 44 1 -0.000001890 0.000003843 0.000005738 45 1 -0.000002058 -0.000003176 0.000008104 46 1 -0.000003145 0.000003421 -0.000002848 47 1 0.000000185 -0.000002823 0.000002082 48 1 0.000002523 0.000004161 0.000004207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051876 RMS 0.000013245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037784 RMS 0.000007299 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= -1.44D-07 DEPred=-1.57D-07 R= 9.20D-01 Trust test= 9.20D-01 RLast= 1.06D-02 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00094 0.00375 0.00473 0.00631 0.00807 Eigenvalues --- 0.00998 0.01100 0.01283 0.01507 0.01542 Eigenvalues --- 0.01697 0.01758 0.01796 0.01804 0.01991 Eigenvalues --- 0.02032 0.02042 0.02118 0.02125 0.02141 Eigenvalues --- 0.02165 0.02171 0.02172 0.02190 0.02207 Eigenvalues --- 0.02213 0.02233 0.02240 0.02259 0.02266 Eigenvalues --- 0.02272 0.02335 0.02392 0.02453 0.02554 Eigenvalues --- 0.02670 0.02945 0.03853 0.03993 0.04907 Eigenvalues --- 0.05006 0.05429 0.05639 0.05705 0.05895 Eigenvalues --- 0.06321 0.07017 0.07996 0.09340 0.12826 Eigenvalues --- 0.14684 0.15949 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16021 0.16054 0.16145 0.16256 0.16987 Eigenvalues --- 0.17514 0.18997 0.20690 0.21873 0.22163 Eigenvalues --- 0.22582 0.22974 0.23423 0.23583 0.23901 Eigenvalues --- 0.24217 0.24633 0.24670 0.24966 0.24992 Eigenvalues --- 0.25002 0.25030 0.25324 0.26110 0.27327 Eigenvalues --- 0.27859 0.28036 0.29260 0.29772 0.30259 Eigenvalues --- 0.31875 0.32628 0.33293 0.33534 0.34243 Eigenvalues --- 0.34337 0.34523 0.34588 0.34875 0.35323 Eigenvalues --- 0.35338 0.35375 0.35414 0.35488 0.35569 Eigenvalues --- 0.35672 0.35793 0.35874 0.35916 0.36535 Eigenvalues --- 0.36570 0.39798 0.41424 0.42058 0.42213 Eigenvalues --- 0.42941 0.43216 0.44720 0.45142 0.45910 Eigenvalues --- 0.46702 0.46924 0.47032 0.47468 0.47620 Eigenvalues --- 0.47879 0.48217 0.48532 0.50978 0.51561 Eigenvalues --- 0.52500 0.52990 0.54708 0.55745 0.60133 Eigenvalues --- 0.61621 0.65203 1.22624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.65949541D-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: 1.21171 0.61692 -1.00942 -0.00446 0.09548 RFO-DIIS coefs: 0.08976 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00123633 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32136 0.00001 0.00006 0.00004 0.00010 3.32147 R2 3.23476 -0.00001 -0.00012 0.00007 -0.00005 3.23472 R3 2.56722 -0.00000 -0.00003 0.00004 0.00001 2.56723 R4 2.53692 0.00002 0.00005 -0.00005 0.00000 2.53692 R5 2.66524 -0.00002 -0.00002 -0.00005 -0.00007 2.66517 R6 1.84053 0.00000 0.00001 -0.00001 0.00000 1.84053 R7 2.57134 0.00001 -0.00004 0.00006 0.00001 2.57135 R8 2.73639 0.00001 0.00007 -0.00005 0.00002 2.73641 R9 2.54510 -0.00003 0.00004 -0.00003 0.00001 2.54511 R10 2.45648 -0.00001 0.00006 -0.00007 -0.00001 2.45647 R11 2.60266 0.00001 0.00004 -0.00000 0.00004 2.60270 R12 2.51000 -0.00002 -0.00001 -0.00002 -0.00004 2.50997 R13 2.50157 0.00000 0.00003 -0.00003 -0.00001 2.50156 R14 2.56064 0.00001 0.00003 0.00000 0.00003 2.56067 R15 2.20918 -0.00001 0.00003 -0.00003 0.00001 2.20919 R16 2.94546 0.00000 -0.00004 0.00010 0.00006 2.94551 R17 2.92149 -0.00001 0.00002 -0.00002 -0.00001 2.92148 R18 2.89036 0.00001 -0.00009 0.00009 0.00000 2.89036 R19 2.88142 0.00000 -0.00005 0.00006 0.00000 2.88142 R20 2.83643 -0.00001 -0.00002 -0.00002 -0.00004 2.83639 R21 2.07187 -0.00000 -0.00009 0.00005 -0.00004 2.07183 R22 2.06732 0.00000 -0.00000 0.00001 0.00001 2.06732 R23 2.06159 0.00000 -0.00001 0.00001 -0.00000 2.06159 R24 2.63556 0.00000 0.00000 0.00000 0.00001 2.63557 R25 2.63907 -0.00001 0.00003 -0.00001 0.00002 2.63909 R26 2.06133 -0.00001 0.00002 -0.00002 -0.00000 2.06133 R27 2.06557 0.00001 -0.00000 0.00001 0.00001 2.06558 R28 2.06400 0.00000 -0.00000 0.00001 0.00001 2.06401 R29 2.61700 0.00001 0.00001 0.00001 0.00002 2.61702 R30 2.62830 0.00001 -0.00002 0.00000 -0.00002 2.62829 R31 2.05008 -0.00000 -0.00001 0.00000 -0.00000 2.05008 R32 2.60145 -0.00000 0.00001 -0.00002 -0.00001 2.60145 R33 2.76668 -0.00001 -0.00003 0.00002 -0.00002 2.76666 R34 2.62222 -0.00002 -0.00002 -0.00000 -0.00002 2.62221 R35 2.04613 -0.00000 -0.00000 0.00000 -0.00000 2.04612 R36 2.62063 -0.00001 0.00003 -0.00001 0.00001 2.62064 R37 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R38 2.04382 0.00001 -0.00005 0.00005 -0.00000 2.04382 R39 2.04233 0.00000 -0.00002 0.00002 -0.00000 2.04233 R40 2.65309 -0.00001 0.00005 -0.00004 0.00001 2.65310 R41 2.65238 -0.00001 -0.00002 0.00002 -0.00001 2.65238 R42 2.04264 0.00000 -0.00003 0.00002 -0.00000 2.04264 R43 2.61452 0.00000 0.00004 -0.00003 0.00001 2.61453 R44 2.05200 0.00001 -0.00006 0.00005 -0.00001 2.05199 R45 2.61676 0.00001 0.00002 -0.00001 0.00001 2.61677 R46 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R47 2.65393 -0.00001 -0.00000 -0.00001 -0.00001 2.65392 R48 2.05019 0.00000 -0.00003 0.00002 -0.00001 2.05018 R49 2.65171 -0.00001 0.00003 -0.00002 0.00001 2.65172 R50 2.05043 -0.00000 -0.00004 0.00002 -0.00001 2.05042 R51 2.69139 0.00001 -0.00005 0.00005 -0.00000 2.69139 A1 1.55641 0.00000 -0.00002 0.00001 -0.00001 1.55640 A2 1.86560 0.00000 0.00002 0.00005 0.00006 1.86566 A3 2.09032 -0.00001 -0.00004 -0.00001 -0.00005 2.09027 A4 1.91122 0.00000 -0.00004 0.00004 0.00000 1.91122 A5 2.26876 0.00000 0.00007 -0.00001 0.00006 2.26882 A6 1.95264 0.00001 -0.00009 0.00010 0.00001 1.95265 A7 1.77916 0.00000 -0.00004 0.00004 0.00001 1.77917 A8 1.78444 0.00000 -0.00017 0.00017 0.00000 1.78445 A9 1.86419 -0.00001 -0.00016 0.00012 -0.00004 1.86414 A10 1.89843 0.00001 0.00012 -0.00003 0.00009 1.89852 A11 1.93398 0.00000 0.00002 -0.00002 -0.00001 1.93397 A12 1.92285 0.00000 0.00003 -0.00003 -0.00001 1.92284 A13 1.91327 0.00001 0.00008 -0.00002 0.00006 1.91333 A14 1.93003 -0.00002 -0.00009 0.00000 -0.00009 1.92995 A15 1.93656 -0.00002 -0.00007 0.00000 -0.00007 1.93649 A16 1.95671 0.00000 -0.00000 0.00000 -0.00000 1.95671 A17 1.84962 0.00001 0.00006 0.00001 0.00007 1.84969 A18 1.92855 0.00001 0.00000 0.00006 0.00006 1.92861 A19 1.91006 -0.00000 -0.00002 -0.00002 -0.00003 1.91003 A20 1.87938 -0.00001 0.00003 -0.00006 -0.00002 1.87936 A21 1.93346 0.00001 0.00002 0.00003 0.00005 1.93351 A22 1.90108 -0.00001 -0.00004 -0.00001 -0.00005 1.90103 A23 1.87627 0.00000 -0.00001 0.00001 0.00000 1.87627 A24 1.89466 0.00002 0.00005 0.00007 0.00012 1.89477 A25 1.95737 -0.00002 -0.00003 -0.00010 -0.00013 1.95724 A26 1.90012 0.00000 0.00001 0.00000 0.00001 1.90014 A27 2.14214 0.00001 -0.00006 0.00010 0.00004 2.14218 A28 2.11163 -0.00000 0.00006 -0.00007 -0.00001 2.11162 A29 2.02939 -0.00001 -0.00000 -0.00003 -0.00003 2.02936 A30 1.92282 0.00000 0.00014 -0.00009 0.00004 1.92286 A31 1.93278 -0.00000 -0.00002 0.00001 -0.00001 1.93276 A32 1.92796 0.00000 -0.00005 0.00006 0.00001 1.92797 A33 1.89586 -0.00000 -0.00003 0.00000 -0.00002 1.89583 A34 1.89235 -0.00000 -0.00002 0.00002 0.00000 1.89235 A35 1.89110 -0.00000 -0.00001 -0.00000 -0.00001 1.89108 A36 1.98666 -0.00000 0.00004 -0.00006 -0.00002 1.98663 A37 2.11204 -0.00003 -0.00009 -0.00001 -0.00010 2.11194 A38 2.18446 0.00003 0.00006 0.00007 0.00012 2.18459 A39 2.07745 0.00001 -0.00001 0.00004 0.00003 2.07748 A40 2.04489 -0.00001 -0.00001 -0.00004 -0.00006 2.04484 A41 2.16077 -0.00000 0.00003 -0.00000 0.00002 2.16080 A42 2.13338 0.00000 -0.00002 0.00003 0.00001 2.13338 A43 2.05424 0.00000 0.00011 -0.00009 0.00002 2.05426 A44 2.09555 -0.00001 -0.00009 0.00007 -0.00003 2.09553 A45 2.00060 -0.00001 0.00002 -0.00004 -0.00002 2.00058 A46 2.08003 -0.00000 0.00002 -0.00000 0.00002 2.08005 A47 2.20255 0.00001 -0.00004 0.00004 -0.00000 2.20255 A48 2.04605 0.00000 -0.00004 0.00003 -0.00001 2.04604 A49 2.11350 -0.00000 0.00002 -0.00002 -0.00000 2.11350 A50 2.12363 0.00000 0.00002 -0.00001 0.00001 2.12364 A51 2.06742 0.00000 0.00000 0.00001 0.00001 2.06743 A52 2.12294 0.00000 -0.00002 0.00003 0.00001 2.12295 A53 2.09283 -0.00000 0.00002 -0.00004 -0.00002 2.09280 A54 1.93255 -0.00000 0.00011 -0.00012 -0.00001 1.93255 A55 2.13574 0.00001 -0.00001 0.00004 0.00003 2.13577 A56 2.21485 -0.00000 -0.00010 0.00008 -0.00002 2.21483 A57 1.92844 0.00000 0.00005 -0.00001 0.00004 1.92848 A58 2.10516 0.00000 -0.00011 0.00007 -0.00004 2.10512 A59 2.24954 -0.00000 0.00006 -0.00006 -0.00000 2.24954 A60 2.06873 0.00000 0.00000 0.00002 0.00002 2.06876 A61 2.08510 -0.00000 -0.00004 0.00002 -0.00002 2.08508 A62 2.12935 0.00000 0.00003 -0.00004 -0.00001 2.12934 A63 2.12290 0.00000 0.00001 -0.00001 0.00000 2.12290 A64 2.09020 -0.00000 0.00001 0.00001 0.00001 2.09021 A65 2.07009 -0.00000 -0.00002 0.00000 -0.00002 2.07007 A66 2.01712 -0.00000 0.00013 -0.00014 -0.00000 2.01712 A67 2.11499 0.00000 -0.00008 0.00007 -0.00000 2.11499 A68 2.15103 0.00000 -0.00006 0.00006 0.00001 2.15104 A69 2.11164 0.00000 0.00001 -0.00001 0.00000 2.11164 A70 2.09652 -0.00000 0.00004 -0.00003 0.00002 2.09654 A71 2.07502 -0.00000 -0.00006 0.00003 -0.00002 2.07500 A72 2.11005 0.00000 0.00005 -0.00003 0.00003 2.11008 A73 2.07125 -0.00000 0.00004 -0.00003 0.00001 2.07126 A74 2.10188 -0.00000 -0.00010 0.00006 -0.00003 2.10184 A75 2.09332 0.00001 -0.00005 0.00005 0.00000 2.09332 A76 2.10157 -0.00000 -0.00002 0.00000 -0.00002 2.10155 A77 2.08829 -0.00000 0.00007 -0.00005 0.00001 2.08831 A78 2.09457 0.00000 -0.00007 0.00005 -0.00002 2.09455 A79 2.10109 0.00000 0.00001 0.00001 0.00001 2.10110 A80 2.08753 -0.00000 0.00006 -0.00005 0.00000 2.08754 A81 2.08670 -0.00001 0.00007 -0.00006 0.00001 2.08671 A82 2.09711 0.00001 -0.00003 0.00003 -0.00000 2.09711 A83 2.09937 0.00000 -0.00004 0.00003 -0.00000 2.09937 A84 3.14124 -0.00000 0.00000 -0.00005 -0.00005 3.14119 A85 3.14138 0.00004 0.00021 0.00066 0.00088 3.14226 D1 0.00759 0.00000 0.00012 -0.00025 -0.00014 0.00746 D2 -3.12667 0.00000 0.00012 -0.00011 0.00001 -3.12666 D3 -0.00677 -0.00000 -0.00008 0.00023 0.00015 -0.00662 D4 -3.13940 0.00000 0.00013 0.00023 0.00036 -3.13903 D5 -2.86782 0.00001 0.00039 0.00050 0.00089 -2.86693 D6 -0.79279 0.00002 0.00039 0.00051 0.00090 -0.79188 D7 1.33236 0.00000 0.00038 0.00047 0.00084 1.33321 D8 3.00360 0.00000 0.00002 -0.00014 -0.00012 3.00348 D9 0.01711 -0.00000 0.00010 -0.00029 -0.00019 0.01692 D10 -1.03509 -0.00001 -0.00005 -0.00023 -0.00028 -1.03536 D11 1.04769 0.00001 0.00000 -0.00014 -0.00013 1.04755 D12 3.10392 0.00000 -0.00001 -0.00013 -0.00014 3.10377 D13 1.91528 -0.00001 -0.00016 -0.00003 -0.00019 1.91509 D14 -2.28513 0.00001 -0.00012 0.00006 -0.00005 -2.28518 D15 -0.22890 0.00001 -0.00013 0.00007 -0.00006 -0.22896 D16 -0.02409 0.00000 -0.00010 0.00029 0.00019 -0.02390 D17 3.12635 -0.00000 0.00050 -0.00021 0.00029 3.12664 D18 -2.98975 0.00000 0.00001 0.00011 0.00012 -2.98963 D19 0.16069 -0.00001 0.00061 -0.00038 0.00022 0.16091 D20 -0.00609 -0.00000 -0.00012 0.00020 0.00008 -0.00601 D21 3.12782 -0.00000 -0.00013 0.00005 -0.00008 3.12774 D22 0.00069 -0.00000 0.00006 -0.00002 0.00005 0.00073 D23 3.14071 -0.00000 0.00008 -0.00017 -0.00009 3.14061 D24 -0.00535 0.00000 -0.00007 0.00022 0.00015 -0.00520 D25 3.12729 0.00000 0.00004 0.00004 0.00008 3.12737 D26 0.01914 -0.00000 0.00005 -0.00014 -0.00009 0.01905 D27 -3.13179 0.00000 -0.00058 0.00038 -0.00020 -3.13199 D28 -0.00839 0.00000 0.00002 -0.00006 -0.00004 -0.00842 D29 -3.14082 0.00000 -0.00009 0.00012 0.00003 -3.14079 D30 -0.93353 -0.00000 0.00023 -0.00004 0.00019 -0.93334 D31 1.23207 0.00001 0.00018 0.00004 0.00022 1.23229 D32 -3.00536 0.00000 0.00025 -0.00003 0.00023 -3.00513 D33 -2.99262 -0.00002 0.00016 -0.00005 0.00012 -2.99250 D34 -0.82701 -0.00001 0.00011 0.00003 0.00014 -0.82687 D35 1.21874 -0.00001 0.00019 -0.00003 0.00015 1.21889 D36 1.16283 0.00000 0.00021 -0.00001 0.00019 1.16302 D37 -2.95476 0.00001 0.00016 0.00006 0.00022 -2.95454 D38 -0.90900 0.00001 0.00023 0.00000 0.00023 -0.90877 D39 1.28575 0.00000 -0.00011 -0.00007 -0.00018 1.28557 D40 -0.80089 -0.00000 -0.00010 -0.00011 -0.00022 -0.80111 D41 -2.90102 -0.00000 -0.00013 -0.00010 -0.00023 -2.90125 D42 -2.95958 0.00000 -0.00022 0.00003 -0.00018 -2.95977 D43 1.23696 -0.00000 -0.00021 -0.00001 -0.00022 1.23674 D44 -0.86317 -0.00000 -0.00024 0.00000 -0.00024 -0.86340 D45 -0.84181 0.00001 -0.00016 -0.00002 -0.00017 -0.84198 D46 -2.92844 0.00000 -0.00015 -0.00006 -0.00021 -2.92866 D47 1.25461 0.00000 -0.00018 -0.00005 -0.00023 1.25439 D48 -3.04811 0.00000 -0.00022 0.00017 -0.00005 -3.04816 D49 0.08600 -0.00000 -0.00045 0.00013 -0.00033 0.08567 D50 1.18183 0.00001 -0.00008 0.00005 -0.00003 1.18180 D51 -1.96724 0.00000 -0.00032 0.00001 -0.00031 -1.96755 D52 -0.94160 0.00001 -0.00011 0.00011 -0.00000 -0.94161 D53 2.19250 0.00000 -0.00035 0.00007 -0.00028 2.19223 D54 1.11827 -0.00000 -0.00017 0.00028 0.00011 1.11839 D55 -0.97947 0.00000 -0.00021 0.00033 0.00012 -0.97935 D56 -3.07462 0.00000 -0.00014 0.00029 0.00014 -3.07447 D57 -1.06329 -0.00000 -0.00011 0.00023 0.00012 -1.06317 D58 3.12215 0.00000 -0.00015 0.00028 0.00013 3.12228 D59 1.02701 0.00000 -0.00009 0.00024 0.00015 1.02716 D60 -3.12992 0.00000 -0.00015 0.00028 0.00013 -3.12979 D61 1.05552 0.00000 -0.00019 0.00033 0.00014 1.05566 D62 -1.03963 0.00000 -0.00012 0.00029 0.00017 -1.03946 D63 1.78276 0.00001 -0.00003 0.00033 0.00030 1.78307 D64 -1.35063 0.00001 -0.00002 0.00049 0.00047 -1.35015 D65 -2.33036 0.00000 -0.00012 0.00038 0.00026 -2.33010 D66 0.81943 0.00000 -0.00011 0.00054 0.00043 0.81986 D67 -0.24510 0.00000 -0.00012 0.00036 0.00024 -0.24486 D68 2.90470 0.00000 -0.00011 0.00052 0.00041 2.90511 D69 0.00181 0.00000 -0.00013 0.00004 -0.00008 0.00173 D70 3.13058 -0.00000 -0.00008 -0.00009 -0.00016 3.13041 D71 -3.13262 0.00001 0.00009 0.00008 0.00018 -3.13244 D72 -0.00386 0.00000 0.00014 -0.00005 0.00010 -0.00376 D73 -3.13350 0.00000 0.00023 -0.00005 0.00018 -3.13333 D74 0.01481 0.00000 0.00022 -0.00001 0.00020 0.01501 D75 0.00107 -0.00000 0.00001 -0.00009 -0.00008 0.00099 D76 -3.13381 0.00000 -0.00000 -0.00005 -0.00005 -3.13386 D77 3.13302 -0.00000 -0.00012 -0.00001 -0.00014 3.13288 D78 -0.00612 -0.00000 -0.00006 -0.00004 -0.00010 -0.00621 D79 0.00404 0.00000 -0.00017 0.00011 -0.00006 0.00398 D80 -3.13510 0.00000 -0.00011 0.00009 -0.00002 -3.13512 D81 0.00132 0.00000 -0.00013 0.00016 0.00002 0.00134 D82 -3.14066 -0.00000 0.00001 -0.00000 0.00001 -3.14065 D83 3.13603 -0.00000 -0.00011 0.00011 -0.00000 3.13603 D84 -0.00594 -0.00000 0.00003 -0.00005 -0.00002 -0.00596 D85 0.00504 0.00000 0.00003 -0.00017 -0.00015 0.00490 D86 3.13672 -0.00000 -0.00021 -0.00018 -0.00038 3.13634 D87 -3.13485 0.00000 0.00001 -0.00001 0.00000 -3.13484 D88 -0.00317 -0.00000 -0.00022 -0.00001 -0.00023 -0.00340 D89 -3.11080 -0.00000 -0.00205 -0.00006 -0.00211 -3.11291 D90 0.03065 -0.00000 -0.00206 -0.00005 -0.00210 0.02855 D91 0.02902 -0.00000 -0.00203 -0.00023 -0.00226 0.02675 D92 -3.11271 -0.00000 -0.00204 -0.00022 -0.00226 -3.11497 D93 3.14081 0.00000 -0.00005 0.00007 0.00002 3.14083 D94 -0.00139 -0.00000 0.00004 -0.00004 -0.00000 -0.00139 D95 -0.00325 0.00000 -0.00011 0.00009 -0.00002 -0.00328 D96 3.13773 -0.00000 -0.00002 -0.00002 -0.00005 3.13769 D97 3.13982 -0.00000 0.00020 -0.00020 -0.00000 3.13982 D98 -0.00116 -0.00000 0.00011 -0.00009 0.00002 -0.00114 D99 -0.00140 -0.00000 0.00006 -0.00004 0.00002 -0.00138 D100 3.14081 0.00000 -0.00003 0.00007 0.00004 3.14084 D101 3.14158 -0.00000 -0.00009 -0.00003 -0.00012 3.14145 D102 0.00269 -0.00000 -0.00030 -0.00002 -0.00031 0.00237 D103 0.00012 -0.00000 -0.00008 -0.00005 -0.00013 -0.00001 D104 -3.13877 -0.00000 -0.00029 -0.00003 -0.00032 -3.13909 D105 -3.14114 0.00000 0.00008 0.00003 0.00011 -3.14103 D106 0.00176 0.00000 0.00005 0.00004 0.00009 0.00185 D107 0.00032 0.00000 0.00007 0.00005 0.00012 0.00043 D108 -3.13996 0.00000 0.00004 0.00005 0.00010 -3.13987 D109 -0.00055 0.00000 0.00004 0.00003 0.00007 -0.00048 D110 -3.14072 -0.00000 -0.00005 0.00002 -0.00003 -3.14075 D111 3.13837 0.00000 0.00024 0.00001 0.00026 3.13863 D112 -0.00179 0.00000 0.00015 0.00000 0.00016 -0.00164 D113 -0.00032 -0.00000 -0.00001 -0.00003 -0.00004 -0.00036 D114 3.14156 0.00000 -0.00002 -0.00002 -0.00003 3.14153 D115 3.13994 -0.00000 0.00001 -0.00003 -0.00002 3.13992 D116 -0.00136 0.00000 0.00001 -0.00002 -0.00001 -0.00137 D117 0.00054 -0.00000 0.00002 -0.00001 0.00001 0.00055 D118 -3.14053 -0.00000 -0.00003 -0.00002 -0.00005 -3.14058 D119 3.14072 -0.00000 0.00011 0.00000 0.00011 3.14083 D120 -0.00035 -0.00000 0.00006 -0.00001 0.00005 -0.00030 D121 -0.00011 0.00000 -0.00003 0.00001 -0.00002 -0.00014 D122 3.14096 0.00000 0.00001 0.00002 0.00004 3.14099 D123 3.14119 0.00000 -0.00003 -0.00000 -0.00003 3.14116 D124 -0.00092 0.00000 0.00002 0.00001 0.00003 -0.00089 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.008228 0.000006 NO RMS Displacement 0.001236 0.000004 NO Predicted change in Energy=-7.872648D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749693 -1.469032 2.592583 2 9 0 -3.557325 -1.012104 1.733908 3 9 0 -6.954491 -0.994381 -1.495892 4 8 0 -0.809992 0.378729 -1.212817 5 7 0 -2.237198 1.998754 0.850188 6 7 0 1.596067 -1.030053 0.201781 7 7 0 -2.019940 2.783196 -0.240202 8 7 0 -3.914963 3.417613 0.837061 9 7 0 8.779079 0.619819 -1.726289 10 6 0 -1.521006 -0.152436 -0.116735 11 6 0 -0.844896 -1.509737 0.244030 12 6 0 -1.410733 0.830493 1.071438 13 6 0 -2.986733 -0.390108 -0.483567 14 6 0 -0.755807 -2.416492 -0.978600 15 6 0 0.511703 -1.319705 0.857538 16 6 0 -3.938795 -0.807573 0.446188 17 6 0 -3.443705 -0.186548 -1.787440 18 6 0 2.682691 -0.901144 1.038179 19 6 0 -5.273351 -1.017054 0.141327 20 6 0 -4.772356 -0.385377 -2.147389 21 6 0 -3.374301 2.382947 1.461170 22 6 0 2.406948 -1.101810 2.371896 23 6 0 -5.666697 -0.798283 -1.171259 24 6 0 3.990169 -0.576663 0.464882 25 6 0 -3.054927 3.614211 -0.191457 26 6 0 5.138361 -0.466671 1.265291 27 6 0 4.112315 -0.368175 -0.917740 28 6 0 6.367505 -0.159522 0.709345 29 6 0 5.337546 -0.060764 -1.485011 30 6 0 6.478627 0.046551 -0.675399 31 6 0 7.741858 0.361734 -1.252735 32 1 0 -1.489021 -1.976691 0.998399 33 1 0 -0.367722 1.146614 1.166252 34 1 0 -1.728742 0.376834 2.011238 35 1 0 -0.107457 -1.968445 -1.732762 36 1 0 -1.744709 -2.573337 -1.417061 37 1 0 -0.343538 -3.389664 -0.703053 38 1 0 -1.054669 1.319062 -1.280050 39 1 0 -2.720842 0.131382 -2.531279 40 1 0 -5.976890 -1.335997 0.900065 41 1 0 -5.116323 -0.225306 -3.162500 42 1 0 -3.751851 1.888471 2.345864 43 1 0 3.079212 -1.062207 3.217192 44 1 0 -3.180722 4.395198 -0.928083 45 1 0 5.072470 -0.625304 2.337484 46 1 0 3.225716 -0.451276 -1.536906 47 1 0 7.248902 -0.077618 1.336606 48 1 0 5.422439 0.098691 -2.554902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415486 0.000000 3 F 8.734722 4.687500 0.000000 4 O 4.508648 4.262094 6.302415 0.000000 5 N 4.897244 3.404257 6.059357 2.986199 0.000000 6 N 2.573904 5.376354 8.717534 3.126479 4.928288 7 N 5.811797 4.545874 6.340082 2.862065 1.360699 8 N 6.979984 4.533721 5.843551 4.803922 2.197323 9 N 9.353448 12.915998 15.817836 9.605834 11.397282 10 C 3.772254 2.882794 5.668659 1.410345 2.464850 11 C 2.839027 3.134429 6.373387 2.385356 3.823014 12 C 3.502733 2.905492 6.376096 2.404745 1.448043 13 C 4.958594 2.372688 4.139209 2.420974 2.836788 14 C 3.989681 4.144696 6.380726 2.805540 5.003337 15 C 1.757645 4.173683 7.835082 2.986290 4.309139 16 C 5.198699 1.358520 3.591795 3.734839 3.306678 17 C 6.197899 3.618610 3.614307 2.754301 3.631567 18 C 2.544631 6.279661 9.965213 4.347860 5.714022 19 C 6.518435 2.341171 2.346749 4.868623 4.337719 20 C 7.357626 4.115039 2.357339 4.142175 4.593100 21 C 5.755447 3.410903 5.741805 4.212218 1.346814 22 C 1.711738 5.998969 10.129554 5.038935 5.787675 23 C 7.469034 3.596549 1.342480 4.997466 4.865298 24 C 3.977953 7.665814 11.126756 5.173875 6.749913 25 C 6.932920 5.036092 6.176347 4.068323 2.088877 26 C 4.693275 8.725368 12.415300 6.499124 7.787779 27 C 4.984122 8.140593 11.099576 4.987388 7.003159 28 C 6.068048 10.013934 13.529066 7.449891 8.872367 29 C 6.297490 9.507114 12.327446 6.169236 8.189720 30 C 6.767375 10.375251 13.498348 7.315950 9.061132 31 C 8.187096 11.767711 14.760788 8.551960 10.328779 32 H 2.794814 2.397766 6.087510 3.301297 4.047950 33 H 3.181924 3.893053 7.420000 2.538744 2.078696 34 H 3.144491 2.312959 6.441168 3.352407 2.058443 35 H 4.437649 4.983370 6.920027 2.504620 5.190962 36 H 4.849616 3.956214 5.444367 3.103241 5.127083 37 H 3.968022 4.681880 7.076063 3.831217 5.918915 38 H 5.101615 4.558680 6.340859 0.973968 2.529480 39 H 6.392175 4.494339 4.501461 2.334711 3.892982 40 H 6.937524 2.579631 2.610175 5.839639 5.010823 41 H 8.311317 5.198494 2.597676 4.765565 5.416408 42 H 5.621174 2.970803 5.772939 4.857784 2.131521 43 H 2.445874 6.800461 11.085709 6.068540 6.575439 44 H 7.888755 6.038787 6.603886 4.672629 3.129766 45 H 4.411729 8.659520 12.628491 6.943780 7.907527 46 H 4.921300 7.551317 10.194766 4.132902 6.445486 47 H 6.764113 10.853832 14.512060 8.464844 9.722861 48 H 7.126634 10.013187 12.470152 6.381442 8.595052 6 7 8 9 10 6 N 0.000000 7 N 5.273682 0.000000 8 N 7.110328 2.270263 0.000000 9 N 7.618084 11.113391 13.249042 0.000000 10 C 3.253891 2.980288 4.402954 10.453650 0.000000 11 C 2.488007 4.477106 5.835732 10.051769 1.558698 12 C 3.641261 2.429935 3.608226 10.569008 1.545983 13 C 4.677743 3.326226 4.135748 11.874285 1.529512 14 C 2.974361 5.401854 6.878493 10.034554 2.540530 15 C 1.299908 4.944497 6.483670 8.876228 2.538431 16 C 5.544721 4.128772 4.243294 12.980810 2.567448 17 C 5.483411 3.638740 4.483309 12.249506 2.547388 18 C 1.377291 6.109284 7.888038 6.864515 4.423286 19 C 6.869696 5.017185 4.689939 14.270183 3.859307 20 C 6.818432 4.610099 4.909663 13.595188 3.840455 21 C 6.159480 2.211144 1.323767 12.687520 3.514634 22 C 2.317774 6.443110 7.921329 7.769375 4.745884 23 C 7.395045 5.195450 4.987554 14.525822 4.326187 24 C 2.450818 6.921503 8.864754 5.400598 5.557994 25 C 6.584495 1.328217 1.355051 12.303081 4.067693 26 C 3.741163 8.004338 9.860716 4.835787 6.808518 27 C 2.832475 6.927824 9.047028 4.838241 5.694072 28 C 4.876686 8.939266 10.887670 3.515021 7.931650 29 C 4.217044 7.985629 10.153820 3.516469 6.994307 30 C 5.076210 8.938918 11.030789 2.593277 8.021585 31 C 6.467105 10.108482 12.230582 1.169054 9.346418 32 H 3.323927 4.946972 5.916903 10.936164 2.138329 33 H 3.086187 2.717782 4.224775 9.607720 2.159549 34 H 4.038294 3.308226 3.924868 11.155377 2.202623 35 H 2.743179 5.335112 7.078892 9.255792 2.812037 36 H 4.020343 5.491193 6.758887 11.001908 2.757110 37 H 3.185680 6.413171 7.840029 10.017240 3.494259 38 H 3.839344 2.038804 4.131266 9.868671 1.932894 39 H 5.239681 3.573852 4.854993 11.538404 2.711122 40 H 7.611233 5.824553 5.181922 15.114945 4.721186 41 H 7.551304 5.213301 5.541716 13.994968 4.712568 42 H 6.458723 3.238485 2.154382 13.236922 3.899534 43 H 3.360573 7.262372 8.640156 7.730181 5.753673 44 H 7.316260 2.102176 2.147212 12.566919 4.908556 45 H 4.100053 8.280376 9.968471 5.639462 7.051293 46 H 2.452299 6.297631 8.461283 5.658883 4.963624 47 H 5.843758 9.827615 11.708889 3.494164 8.889831 48 H 4.849174 8.243386 10.474146 3.496456 7.363366 11 12 13 14 15 11 C 0.000000 12 C 2.545869 0.000000 13 C 2.523971 2.528178 0.000000 14 C 1.524784 3.895445 3.054230 0.000000 15 C 1.500955 2.892208 3.860281 2.486147 0.000000 16 C 3.179012 3.076572 1.394684 3.840580 4.498714 17 C 3.554083 3.652469 1.396547 3.584922 4.891340 18 C 3.666732 4.444748 5.892303 4.264615 2.218335 19 C 4.456960 4.381592 2.451974 4.860130 5.837071 20 C 4.733710 4.810373 2.440650 4.650179 6.150108 21 C 4.799199 2.533299 3.409113 5.986953 5.401392 22 C 3.907519 4.472099 6.144264 4.791371 2.435716 23 C 5.075330 5.078959 2.796737 5.174221 6.523843 24 C 4.929224 5.614066 7.043544 5.290831 3.578549 25 C 5.597207 3.470931 4.015539 6.501917 6.177764 26 C 6.158760 6.679135 8.311529 6.601368 4.722276 27 C 5.217931 5.991468 7.112346 5.281848 4.125703 28 C 7.352437 7.849346 9.432814 7.660591 5.971466 29 C 6.581162 7.271110 8.390767 6.552470 5.510103 30 C 7.543299 8.118374 9.477368 7.648238 6.310367 31 C 8.914878 9.454705 10.782372 8.944496 7.717230 32 H 1.096365 2.809225 2.637538 2.153962 2.110538 33 H 2.852085 1.093981 3.455812 4.176928 2.636555 34 H 2.731915 1.090944 2.897377 4.205758 3.037904 35 H 2.159151 4.170865 3.513099 1.090809 2.741145 36 H 2.167979 4.229684 2.679649 1.093058 3.440464 37 H 2.163898 4.700792 4.003997 1.092225 2.729764 38 H 3.220081 2.427957 2.699725 3.759595 3.739772 39 H 3.730253 3.896757 2.129736 3.572652 4.902967 40 H 5.176672 5.056959 3.427854 5.653013 6.488753 41 H 5.612423 5.724713 3.426222 5.346477 7.002364 42 H 4.941246 2.867806 3.712548 6.209754 5.539441 43 H 4.943541 5.324113 7.137438 5.843468 3.496623 44 H 6.457413 4.453995 4.809822 7.230622 7.034385 45 H 6.338769 6.764181 8.541920 6.940719 4.844897 46 H 4.567488 5.472024 6.301411 4.475076 3.722015 47 H 8.291819 8.711157 10.400909 8.654818 6.867470 48 H 7.049861 7.770336 8.674303 6.854313 6.145887 16 17 18 19 20 16 C 0.000000 17 C 2.370628 0.000000 18 C 6.648555 6.784356 0.000000 19 C 1.384868 2.785227 8.007270 0.000000 20 C 2.756757 1.390831 8.123520 2.426568 0.000000 21 C 3.395330 4.142534 6.902994 4.111981 4.758138 22 C 6.638026 7.236568 1.376627 7.998100 8.513496 23 C 2.366826 2.386544 8.637388 1.387611 1.386783 24 C 7.932347 7.777378 1.464055 9.279624 9.145621 25 C 4.554117 4.140540 7.404100 5.145946 4.771995 26 C 9.120412 9.113149 2.504129 10.486656 10.482142 27 C 8.177637 7.608074 2.480625 9.467491 8.969376 28 C 10.330007 10.123957 3.773062 11.686211 11.502541 29 C 9.504618 8.787358 3.757790 10.777319 10.136777 30 C 10.512381 9.987173 4.271253 11.828240 11.355084 31 C 11.861336 11.211750 5.695465 13.162072 12.568379 32 H 2.770048 3.845295 4.308314 3.997077 4.817525 33 H 4.133994 4.468029 3.676239 5.458674 5.720840 34 H 2.955764 4.205764 4.694764 4.243082 5.209484 35 H 4.557916 3.782684 4.074576 5.577079 4.943612 36 H 3.376926 2.953054 5.331633 4.159555 3.806204 37 H 4.573164 4.587689 4.287503 5.535821 5.543129 38 H 3.977518 2.869110 4.926597 5.027427 4.180739 39 H 3.351172 1.084853 6.557843 3.870017 2.150144 40 H 2.153849 3.867938 8.671592 1.082762 3.411972 41 H 3.840343 2.165628 8.884091 3.401000 1.083692 42 H 3.303388 4.635176 7.134095 3.951837 5.138203 43 H 7.549551 8.268105 2.220645 8.901027 9.533307 44 H 5.434347 4.669052 8.142299 5.900441 5.184005 45 H 9.209404 9.472737 2.734105 10.583600 10.820917 46 H 7.442434 6.679373 2.669891 8.681630 8.021607 47 H 11.246789 11.140169 4.649467 12.614200 12.519728 48 H 9.872212 8.903868 4.627756 11.086679 10.214413 21 22 23 24 25 21 C 0.000000 22 C 6.811446 0.000000 23 C 4.722816 8.822121 0.000000 24 C 7.999206 2.533589 9.796996 0.000000 25 C 2.085470 7.657918 5.220292 8.223599 0.000000 26 C 8.979093 3.014730 11.081337 1.403958 9.268532 27 C 8.323299 3.777328 9.791748 1.403578 8.231418 28 C 10.096147 4.397499 12.196996 2.426005 10.189933 29 C 9.515671 4.954586 11.033392 2.425625 9.252693 30 C 10.349099 5.213762 12.184765 2.807322 10.190734 31 C 11.619793 6.613712 13.458887 4.231545 11.325877 32 H 4.772304 4.222616 4.852735 5.680338 5.926719 33 H 3.264202 3.769321 6.109478 4.738440 3.892747 34 H 2.652344 4.406857 5.197757 6.000526 4.134156 35 H 6.309365 4.890962 5.708740 4.853579 6.498403 36 H 5.958569 5.810150 4.311986 6.357456 6.442400 37 H 6.869675 4.717495 5.938897 5.296986 7.527790 38 H 3.745241 5.583917 5.076001 5.664711 3.233230 39 H 4.629925 7.201120 3.375203 7.383493 4.209094 40 H 4.573714 8.515272 2.162345 10.005410 5.850970 41 H 5.587124 9.380693 2.143888 9.808646 5.274309 42 H 1.081542 6.846405 4.822389 8.339895 3.146724 43 H 7.523332 1.080755 9.788722 2.939525 8.432997 44 H 3.129722 8.504647 5.762938 8.836370 1.080918 45 H 9.009187 2.707998 11.299155 2.163419 9.509134 46 H 7.783412 4.046271 8.906690 2.146454 7.601637 47 H 10.905152 5.056216 13.176549 3.410029 11.051402 48 H 9.936262 5.899808 11.211065 3.409780 9.476840 26 27 28 29 30 26 C 0.000000 27 C 2.414145 0.000000 28 C 1.383550 2.788696 0.000000 29 C 2.787220 1.384735 2.426060 0.000000 30 C 2.413708 2.414572 1.404397 1.403229 0.000000 31 C 3.715496 3.717335 2.451594 2.452177 1.424223 32 H 6.802469 6.134646 8.069118 7.512664 8.389191 33 H 5.738419 5.168011 6.875903 6.406016 7.174560 34 H 6.958810 6.576617 8.217774 7.896054 8.642222 35 H 6.225934 4.586022 7.152708 5.774833 6.968122 36 H 7.681778 6.278279 8.726748 7.515051 8.662397 37 H 6.516861 5.387959 7.580685 6.630818 7.638734 38 H 6.929735 5.447546 7.825125 6.542656 7.663905 39 H 8.748639 7.038828 9.653203 8.128298 9.385186 40 H 11.155174 10.297239 12.401796 11.633197 12.630654 41 H 11.172383 9.498796 12.119151 10.588883 11.861806 42 H 9.260141 8.808443 10.453413 10.054465 10.825127 43 H 2.899082 4.318176 4.232849 5.311654 5.285606 44 H 9.882095 8.710811 10.704919 9.629469 10.596113 45 H 1.085866 3.403601 2.131879 3.873040 3.392069 46 H 3.392750 1.084587 3.873190 2.148260 3.401684 47 H 2.147285 3.873588 1.084908 3.408091 2.157987 48 H 3.872236 2.148183 3.408098 1.085035 2.156568 31 32 33 34 35 31 C 0.000000 32 H 9.784936 0.000000 33 H 8.498990 3.322728 0.000000 34 H 10.017286 2.573400 1.777340 0.000000 35 H 8.201946 3.060723 4.263287 4.706000 0.000000 36 H 9.931597 2.501162 4.733671 4.522941 1.773741 37 H 8.930217 2.490695 4.906394 4.844860 1.770847 38 H 8.848510 4.030134 2.546768 3.489232 3.451066 39 H 10.543047 4.291851 4.498845 4.656068 3.446257 40 H 13.990028 4.534437 6.139786 4.713307 6.463900 41 H 13.012481 5.791178 6.570348 6.213360 5.492852 42 H 12.140272 4.677130 3.659804 2.547547 6.692727 43 H 6.614237 5.160240 4.578930 5.161548 5.956355 44 H 11.648047 6.868345 4.780430 5.186049 7.112554 45 H 4.581436 6.831732 5.840134 6.882383 6.723286 46 H 4.597530 5.566274 4.772118 6.149938 3.667452 47 H 2.672213 8.948306 7.716264 9.014419 8.192208 48 H 2.672927 8.043721 6.962119 8.489192 5.960597 36 37 38 39 40 36 H 0.000000 37 H 1.771858 0.000000 38 H 3.955464 4.796950 0.000000 39 H 3.083800 4.625122 2.398393 0.000000 40 H 4.981107 6.206624 6.002540 4.952693 0.000000 41 H 4.464033 6.232297 4.735580 2.502798 4.298679 42 H 6.172192 6.983639 4.554807 5.285533 4.175923 43 H 6.857844 5.700928 6.556264 8.252890 9.351845 44 H 7.131740 8.288808 3.755875 4.578412 6.633799 45 H 8.022804 6.798507 7.376242 9.220258 11.165107 46 H 5.405796 4.697766 4.639156 6.057212 9.560832 47 H 9.731205 8.530827 8.817421 10.695795 13.292692 48 H 7.733203 6.988881 6.713232 8.143381 11.997492 41 42 43 44 45 41 H 0.000000 42 H 6.055734 0.000000 43 H 10.419581 7.491938 0.000000 44 H 5.485274 4.162763 9.281883 0.000000 45 H 11.585393 9.175390 2.222127 10.197282 0.000000 46 H 8.501955 8.320862 4.795429 8.056142 4.295543 47 H 13.159125 11.220547 4.678925 11.572034 2.457351 48 H 10.561234 10.554071 6.336834 9.752994 4.958033 46 47 48 46 H 0.000000 47 H 4.958096 0.000000 48 H 2.482816 4.302428 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2934457 0.0607732 0.0595235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2837946404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000011 -0.000065 0.000045 Rot= 1.000000 -0.000050 -0.000003 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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2608. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3415 3114. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3123. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1624 975. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192545 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006763 -0.000025902 -0.000009692 2 9 -0.000002117 -0.000002947 -0.000006661 3 9 -0.000019107 0.000000515 -0.000008605 4 8 -0.000016658 0.000005017 -0.000009752 5 7 -0.000034612 0.000008858 0.000018812 6 7 -0.000004198 -0.000003800 0.000017548 7 7 -0.000013119 -0.000012917 -0.000010715 8 7 -0.000002696 0.000004278 0.000002911 9 7 -0.000017202 0.000009987 0.000011623 10 6 0.000027153 -0.000001571 -0.000001438 11 6 0.000007414 0.000024839 0.000010888 12 6 0.000012407 0.000006746 -0.000009894 13 6 -0.000013910 -0.000001854 -0.000011992 14 6 0.000005034 -0.000000859 -0.000002050 15 6 0.000009558 0.000010893 -0.000021905 16 6 0.000011944 -0.000000629 0.000007386 17 6 0.000013787 0.000003443 0.000020914 18 6 0.000005233 -0.000001979 -0.000002788 19 6 -0.000016586 0.000003077 -0.000019738 20 6 -0.000016921 -0.000003327 -0.000005635 21 6 0.000043291 -0.000010123 -0.000005751 22 6 -0.000009403 0.000004434 0.000004096 23 6 0.000031329 0.000007068 0.000004450 24 6 0.000001830 -0.000003104 -0.000006411 25 6 0.000012464 0.000003789 0.000010978 26 6 -0.000000198 0.000001218 -0.000013257 27 6 -0.000003905 -0.000003472 0.000013467 28 6 -0.000017257 -0.000002094 -0.000008992 29 6 0.000007343 0.000003951 0.000016432 30 6 -0.000007086 0.000008460 0.000006551 31 6 0.000035082 -0.000011049 -0.000010188 32 1 -0.000002756 -0.000010577 0.000004678 33 1 -0.000003320 0.000000670 0.000011130 34 1 -0.000007933 -0.000013643 -0.000000288 35 1 -0.000003016 0.000002492 -0.000000289 36 1 -0.000005166 0.000004913 -0.000008606 37 1 -0.000002429 -0.000003506 -0.000006707 38 1 0.000009001 0.000002907 0.000006112 39 1 0.000000746 0.000003378 -0.000001632 40 1 0.000004070 -0.000002211 -0.000002580 41 1 0.000002417 0.000006640 0.000000195 42 1 -0.000013207 -0.000015578 -0.000000102 43 1 0.000002454 -0.000003622 -0.000001912 44 1 -0.000002740 0.000005733 0.000006558 45 1 -0.000002435 -0.000004960 0.000009766 46 1 -0.000002839 0.000002610 -0.000000904 47 1 0.000003067 -0.000001433 0.000003210 48 1 0.000001958 0.000005240 0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043291 RMS 0.000010990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032325 RMS 0.000005693 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= -8.97D-08 DEPred=-7.87D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.08D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00080 0.00357 0.00471 0.00534 0.00775 Eigenvalues --- 0.00977 0.01105 0.01284 0.01498 0.01537 Eigenvalues --- 0.01716 0.01759 0.01801 0.01821 0.02012 Eigenvalues --- 0.02037 0.02042 0.02118 0.02126 0.02146 Eigenvalues --- 0.02161 0.02171 0.02172 0.02197 0.02207 Eigenvalues --- 0.02213 0.02234 0.02241 0.02258 0.02267 Eigenvalues --- 0.02273 0.02349 0.02451 0.02535 0.02726 Eigenvalues --- 0.02810 0.03341 0.03937 0.04905 0.04939 Eigenvalues --- 0.05167 0.05469 0.05641 0.05702 0.05870 Eigenvalues --- 0.06299 0.06983 0.08062 0.09344 0.12461 Eigenvalues --- 0.14705 0.15930 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16010 Eigenvalues --- 0.16036 0.16098 0.16148 0.16262 0.16989 Eigenvalues --- 0.17274 0.19151 0.20171 0.21895 0.22288 Eigenvalues --- 0.22608 0.23157 0.23484 0.23590 0.23901 Eigenvalues --- 0.24226 0.24474 0.24669 0.24953 0.24992 Eigenvalues --- 0.25004 0.25053 0.25291 0.25828 0.27452 Eigenvalues --- 0.27921 0.28253 0.29378 0.29784 0.30338 Eigenvalues --- 0.31965 0.32682 0.33299 0.33750 0.34329 Eigenvalues --- 0.34437 0.34520 0.34615 0.34870 0.35328 Eigenvalues --- 0.35342 0.35375 0.35467 0.35484 0.35566 Eigenvalues --- 0.35671 0.35828 0.35913 0.36008 0.36516 Eigenvalues --- 0.36648 0.39831 0.41425 0.42031 0.42217 Eigenvalues --- 0.42946 0.43462 0.44916 0.45252 0.45909 Eigenvalues --- 0.46706 0.46912 0.47040 0.47480 0.47656 Eigenvalues --- 0.48008 0.48315 0.48622 0.50789 0.51756 Eigenvalues --- 0.52734 0.53071 0.55141 0.55946 0.60096 Eigenvalues --- 0.61803 0.65912 1.23154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.18391569D-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: 1.31261 0.17565 -0.41663 -0.46417 0.34278 RFO-DIIS coefs: 0.04977 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00114959 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32147 -0.00000 0.00011 -0.00005 0.00007 3.32154 R2 3.23472 0.00000 -0.00008 0.00005 -0.00003 3.23469 R3 2.56723 -0.00000 0.00000 0.00000 0.00000 2.56723 R4 2.53692 0.00002 0.00002 0.00001 0.00002 2.53694 R5 2.66517 0.00000 -0.00006 0.00001 -0.00005 2.66512 R6 1.84053 -0.00000 0.00000 -0.00000 0.00000 1.84053 R7 2.57135 0.00001 0.00001 -0.00000 0.00000 2.57135 R8 2.73641 -0.00000 0.00003 -0.00001 0.00001 2.73642 R9 2.54511 -0.00003 0.00002 -0.00004 -0.00002 2.54509 R10 2.45647 -0.00001 0.00002 -0.00004 -0.00002 2.45645 R11 2.60270 -0.00001 0.00005 -0.00003 0.00002 2.60272 R12 2.50997 -0.00000 -0.00004 0.00001 -0.00002 2.50994 R13 2.50156 0.00001 0.00001 -0.00002 -0.00000 2.50155 R14 2.56067 -0.00000 0.00004 -0.00002 0.00002 2.56069 R15 2.20919 -0.00002 0.00002 -0.00002 -0.00000 2.20919 R16 2.94551 -0.00001 0.00006 -0.00005 0.00001 2.94552 R17 2.92148 -0.00001 -0.00003 0.00002 -0.00001 2.92147 R18 2.89036 0.00001 -0.00004 0.00006 0.00002 2.89038 R19 2.88142 0.00000 -0.00002 0.00003 0.00001 2.88143 R20 2.83639 -0.00001 -0.00003 -0.00001 -0.00004 2.83635 R21 2.07183 0.00001 -0.00007 0.00006 -0.00001 2.07182 R22 2.06732 -0.00000 0.00000 -0.00000 0.00000 2.06733 R23 2.06159 0.00001 -0.00000 0.00001 0.00000 2.06159 R24 2.63557 -0.00000 0.00000 -0.00000 0.00000 2.63557 R25 2.63909 -0.00002 0.00003 -0.00003 -0.00000 2.63909 R26 2.06133 -0.00000 0.00000 -0.00001 -0.00000 2.06133 R27 2.06558 0.00001 0.00001 0.00001 0.00001 2.06559 R28 2.06401 0.00000 0.00001 0.00000 0.00001 2.06401 R29 2.61702 0.00001 0.00002 0.00000 0.00002 2.61704 R30 2.62829 0.00001 -0.00002 0.00002 -0.00000 2.62829 R31 2.05008 0.00000 -0.00001 0.00000 -0.00000 2.05007 R32 2.60145 0.00000 -0.00000 0.00000 -0.00000 2.60145 R33 2.76666 -0.00000 -0.00002 0.00001 -0.00001 2.76665 R34 2.62221 -0.00001 -0.00002 0.00000 -0.00002 2.62219 R35 2.04612 -0.00000 -0.00000 0.00000 -0.00000 2.04612 R36 2.62064 -0.00001 0.00002 -0.00002 0.00000 2.62064 R37 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R38 2.04382 0.00001 -0.00002 0.00002 0.00001 2.04382 R39 2.04233 0.00000 -0.00001 0.00001 0.00000 2.04233 R40 2.65310 -0.00001 0.00002 -0.00002 -0.00000 2.65310 R41 2.65238 -0.00001 -0.00001 0.00000 -0.00001 2.65237 R42 2.04264 0.00000 -0.00001 0.00001 -0.00000 2.04264 R43 2.61453 -0.00000 0.00003 -0.00003 0.00000 2.61453 R44 2.05199 0.00001 -0.00003 0.00004 0.00001 2.05200 R45 2.61677 0.00001 0.00001 -0.00001 0.00001 2.61678 R46 2.04957 0.00000 0.00000 0.00000 0.00001 2.04958 R47 2.65392 -0.00001 -0.00001 -0.00000 -0.00001 2.65392 R48 2.05018 0.00000 -0.00002 0.00002 0.00000 2.05018 R49 2.65172 -0.00001 0.00002 -0.00002 -0.00000 2.65172 R50 2.05042 0.00000 -0.00002 0.00002 -0.00000 2.05042 R51 2.69139 0.00002 -0.00002 0.00004 0.00001 2.69141 A1 1.55640 -0.00000 -0.00002 0.00000 -0.00001 1.55638 A2 1.86566 0.00000 0.00009 -0.00003 0.00006 1.86572 A3 2.09027 -0.00000 -0.00007 0.00003 -0.00003 2.09024 A4 1.91122 0.00001 -0.00002 0.00002 -0.00000 1.91122 A5 2.26882 -0.00000 0.00009 -0.00005 0.00004 2.26886 A6 1.95265 0.00001 -0.00002 0.00003 0.00001 1.95266 A7 1.77917 -0.00000 0.00002 -0.00003 -0.00001 1.77916 A8 1.78445 -0.00000 -0.00002 -0.00000 -0.00002 1.78442 A9 1.86414 0.00000 -0.00004 0.00004 -0.00001 1.86414 A10 1.89852 0.00001 0.00006 0.00008 0.00014 1.89866 A11 1.93397 -0.00000 0.00001 -0.00002 -0.00001 1.93397 A12 1.92284 0.00000 0.00002 -0.00005 -0.00003 1.92282 A13 1.91333 0.00000 0.00009 -0.00008 0.00001 1.91334 A14 1.92995 -0.00001 -0.00014 0.00004 -0.00010 1.92984 A15 1.93649 -0.00001 -0.00007 -0.00000 -0.00007 1.93642 A16 1.95671 0.00001 0.00002 0.00000 0.00002 1.95673 A17 1.84969 0.00001 0.00007 -0.00002 0.00005 1.84974 A18 1.92861 0.00001 0.00004 0.00003 0.00006 1.92868 A19 1.91003 -0.00000 -0.00004 -0.00000 -0.00004 1.90998 A20 1.87936 -0.00000 -0.00002 -0.00001 -0.00003 1.87933 A21 1.93351 -0.00001 -0.00001 0.00006 0.00004 1.93355 A22 1.90103 -0.00000 -0.00005 0.00004 -0.00001 1.90102 A23 1.87627 0.00001 0.00004 -0.00006 -0.00002 1.87625 A24 1.89477 0.00001 0.00009 0.00006 0.00015 1.89492 A25 1.95724 -0.00001 -0.00009 -0.00007 -0.00016 1.95708 A26 1.90014 -0.00000 0.00003 -0.00003 0.00000 1.90014 A27 2.14218 0.00000 -0.00000 0.00004 0.00003 2.14221 A28 2.11162 -0.00000 0.00002 -0.00004 -0.00001 2.11160 A29 2.02936 -0.00000 -0.00002 0.00000 -0.00002 2.02934 A30 1.92286 -0.00000 0.00008 -0.00005 0.00003 1.92289 A31 1.93276 -0.00000 -0.00001 -0.00002 -0.00003 1.93274 A32 1.92797 0.00000 -0.00002 0.00005 0.00003 1.92799 A33 1.89583 -0.00000 -0.00002 -0.00000 -0.00003 1.89580 A34 1.89235 0.00000 -0.00001 0.00002 0.00002 1.89237 A35 1.89108 -0.00000 -0.00001 0.00000 -0.00001 1.89107 A36 1.98663 0.00000 -0.00001 -0.00000 -0.00001 1.98662 A37 2.11194 -0.00002 -0.00011 -0.00001 -0.00011 2.11183 A38 2.18459 0.00002 0.00011 0.00001 0.00012 2.18471 A39 2.07748 0.00000 0.00001 0.00001 0.00003 2.07751 A40 2.04484 0.00000 -0.00004 0.00001 -0.00003 2.04481 A41 2.16080 -0.00000 0.00003 -0.00002 0.00001 2.16080 A42 2.13338 0.00000 -0.00000 0.00002 0.00001 2.13340 A43 2.05426 -0.00000 0.00006 -0.00005 0.00001 2.05426 A44 2.09553 -0.00000 -0.00005 0.00003 -0.00002 2.09551 A45 2.00058 -0.00000 -0.00001 -0.00001 -0.00002 2.00056 A46 2.08005 -0.00001 0.00002 -0.00002 0.00000 2.08005 A47 2.20255 0.00001 -0.00001 0.00003 0.00001 2.20257 A48 2.04604 0.00000 -0.00002 0.00002 0.00000 2.04604 A49 2.11350 -0.00001 0.00001 -0.00003 -0.00002 2.11348 A50 2.12364 0.00000 0.00001 0.00001 0.00002 2.12366 A51 2.06743 -0.00000 0.00001 -0.00001 -0.00000 2.06743 A52 2.12295 0.00000 0.00000 0.00001 0.00001 2.12296 A53 2.09280 0.00000 -0.00002 0.00001 -0.00001 2.09280 A54 1.93255 0.00000 0.00001 0.00000 0.00002 1.93256 A55 2.13577 0.00000 0.00003 -0.00001 0.00001 2.13578 A56 2.21483 -0.00000 -0.00004 0.00001 -0.00003 2.21480 A57 1.92848 -0.00000 0.00005 -0.00002 0.00003 1.92851 A58 2.10512 0.00001 -0.00007 0.00005 -0.00002 2.10510 A59 2.24954 -0.00000 0.00002 -0.00003 -0.00002 2.24953 A60 2.06876 -0.00000 0.00002 -0.00001 0.00001 2.06877 A61 2.08508 -0.00000 -0.00002 0.00001 -0.00001 2.08507 A62 2.12934 0.00000 0.00000 -0.00000 -0.00000 2.12934 A63 2.12290 0.00000 0.00001 -0.00001 0.00000 2.12290 A64 2.09021 -0.00000 0.00001 0.00001 0.00001 2.09023 A65 2.07007 -0.00000 -0.00002 0.00000 -0.00002 2.07006 A66 2.01712 -0.00000 0.00001 0.00001 0.00002 2.01713 A67 2.11499 0.00001 -0.00001 0.00002 0.00000 2.11500 A68 2.15104 -0.00000 0.00001 -0.00003 -0.00002 2.15102 A69 2.11164 0.00000 0.00001 -0.00000 0.00000 2.11165 A70 2.09654 -0.00000 0.00003 -0.00001 0.00001 2.09656 A71 2.07500 0.00000 -0.00003 0.00002 -0.00002 2.07498 A72 2.11008 -0.00000 0.00004 -0.00002 0.00001 2.11009 A73 2.07126 -0.00000 0.00002 -0.00000 0.00001 2.07127 A74 2.10184 0.00000 -0.00005 0.00003 -0.00003 2.10182 A75 2.09332 0.00001 -0.00002 0.00003 0.00001 2.09334 A76 2.10155 -0.00000 -0.00001 -0.00000 -0.00002 2.10154 A77 2.08831 -0.00001 0.00003 -0.00003 0.00000 2.08831 A78 2.09455 0.00001 -0.00004 0.00004 -0.00000 2.09455 A79 2.10110 -0.00000 0.00002 -0.00001 0.00000 2.10110 A80 2.08754 -0.00000 0.00002 -0.00002 0.00000 2.08754 A81 2.08671 -0.00001 0.00003 -0.00004 -0.00001 2.08669 A82 2.09711 0.00001 -0.00002 0.00002 0.00001 2.09712 A83 2.09937 0.00001 -0.00002 0.00002 0.00001 2.09938 A84 3.14119 0.00000 -0.00000 0.00011 0.00011 3.14130 A85 3.14226 -0.00002 0.00006 -0.00034 -0.00027 3.14198 D1 0.00746 0.00001 0.00007 0.00016 0.00023 0.00769 D2 -3.12666 0.00001 0.00010 0.00010 0.00019 -3.12646 D3 -0.00662 -0.00001 -0.00002 -0.00018 -0.00021 -0.00683 D4 -3.13903 -0.00000 0.00021 -0.00003 0.00018 -3.13885 D5 -2.86693 0.00000 0.00091 -0.00016 0.00075 -2.86618 D6 -0.79188 0.00001 0.00095 -0.00016 0.00079 -0.79110 D7 1.33321 0.00000 0.00082 -0.00008 0.00075 1.33395 D8 3.00348 0.00001 0.00006 0.00009 0.00015 3.00364 D9 0.01692 0.00001 0.00006 0.00007 0.00013 0.01705 D10 -1.03536 -0.00001 -0.00002 -0.00030 -0.00031 -1.03568 D11 1.04755 0.00000 0.00005 -0.00016 -0.00011 1.04744 D12 3.10377 0.00001 0.00008 -0.00021 -0.00012 3.10365 D13 1.91509 -0.00001 -0.00003 -0.00025 -0.00029 1.91480 D14 -2.28518 0.00000 0.00003 -0.00012 -0.00009 -2.28527 D15 -0.22896 0.00000 0.00006 -0.00016 -0.00010 -0.22906 D16 -0.02390 -0.00001 -0.00006 -0.00002 -0.00008 -0.02398 D17 3.12664 -0.00001 0.00039 -0.00045 -0.00006 3.12659 D18 -2.98963 -0.00001 -0.00004 -0.00006 -0.00010 -2.98973 D19 0.16091 -0.00001 0.00042 -0.00049 -0.00007 0.16084 D20 -0.00601 -0.00001 -0.00009 -0.00010 -0.00018 -0.00619 D21 3.12774 -0.00000 -0.00012 -0.00002 -0.00015 3.12760 D22 0.00073 -0.00000 0.00007 -0.00005 0.00002 0.00075 D23 3.14061 0.00000 0.00002 -0.00005 -0.00004 3.14058 D24 -0.00520 -0.00001 -0.00004 -0.00010 -0.00014 -0.00534 D25 3.12737 -0.00000 0.00002 -0.00004 -0.00002 3.12735 D26 0.01905 0.00000 0.00003 -0.00004 -0.00001 0.01905 D27 -3.13199 0.00001 -0.00045 0.00042 -0.00003 -3.13202 D28 -0.00842 0.00000 0.00001 0.00009 0.00010 -0.00833 D29 -3.14079 -0.00000 -0.00006 0.00003 -0.00003 -3.14082 D30 -0.93334 -0.00000 0.00014 0.00003 0.00017 -0.93317 D31 1.23229 0.00000 0.00016 0.00006 0.00022 1.23251 D32 -3.00513 0.00000 0.00019 0.00004 0.00023 -3.00490 D33 -2.99250 -0.00001 0.00008 -0.00006 0.00002 -2.99248 D34 -0.82687 -0.00001 0.00009 -0.00002 0.00007 -0.82680 D35 1.21889 -0.00000 0.00013 -0.00005 0.00008 1.21897 D36 1.16302 -0.00000 0.00018 -0.00002 0.00017 1.16318 D37 -2.95454 0.00000 0.00020 0.00002 0.00021 -2.95432 D38 -0.90877 0.00001 0.00023 -0.00001 0.00022 -0.90855 D39 1.28557 -0.00000 -0.00020 -0.00001 -0.00021 1.28536 D40 -0.80111 -0.00000 -0.00018 -0.00014 -0.00032 -0.80143 D41 -2.90125 -0.00001 -0.00022 -0.00010 -0.00032 -2.90157 D42 -2.95977 0.00000 -0.00020 0.00005 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-3.12957 D61 1.05566 0.00000 0.00006 0.00020 0.00026 1.05592 D62 -1.03946 0.00000 0.00010 0.00017 0.00027 -1.03919 D63 1.78307 0.00001 0.00033 0.00026 0.00059 1.78366 D64 -1.35015 0.00001 0.00037 0.00018 0.00055 -1.34960 D65 -2.33010 0.00000 0.00029 0.00028 0.00057 -2.32954 D66 0.81986 0.00000 0.00033 0.00020 0.00053 0.82039 D67 -0.24486 0.00000 0.00025 0.00029 0.00053 -0.24432 D68 2.90511 0.00000 0.00028 0.00021 0.00049 2.90560 D69 0.00173 -0.00000 -0.00014 0.00002 -0.00011 0.00162 D70 3.13041 -0.00000 -0.00012 -0.00005 -0.00018 3.13024 D71 -3.13244 0.00000 0.00013 -0.00003 0.00010 -3.13234 D72 -0.00376 -0.00000 0.00014 -0.00011 0.00004 -0.00372 D73 -3.13333 0.00000 0.00020 -0.00003 0.00017 -3.13316 D74 0.01501 0.00000 0.00023 -0.00007 0.00016 0.01518 D75 0.00099 0.00000 -0.00006 0.00002 -0.00004 0.00094 D76 -3.13386 0.00000 -0.00003 -0.00002 -0.00004 -3.13390 D77 3.13288 -0.00000 -0.00011 0.00002 -0.00008 3.13280 D78 -0.00621 -0.00000 -0.00006 -0.00001 -0.00007 -0.00628 D79 0.00398 0.00000 -0.00012 0.00010 -0.00002 0.00396 D80 -3.13512 0.00000 -0.00007 0.00007 -0.00001 -3.13512 D81 0.00134 0.00000 -0.00004 0.00007 0.00003 0.00137 D82 -3.14065 -0.00000 0.00002 -0.00003 -0.00002 -3.14067 D83 3.13603 0.00000 -0.00007 0.00010 0.00003 3.13606 D84 -0.00596 -0.00000 -0.00002 0.00000 -0.00001 -0.00597 D85 0.00490 0.00001 -0.00002 0.00017 0.00016 0.00505 D86 3.13634 0.00000 -0.00028 0.00001 -0.00027 3.13607 D87 -3.13484 0.00001 0.00004 0.00018 0.00021 -3.13463 D88 -0.00340 -0.00000 -0.00022 0.00001 -0.00022 -0.00362 D89 -3.11291 -0.00000 -0.00184 -0.00002 -0.00186 -3.11477 D90 0.02855 -0.00000 -0.00183 -0.00002 -0.00185 0.02670 D91 0.02675 -0.00000 -0.00190 -0.00002 -0.00192 0.02484 D92 -3.11497 -0.00000 -0.00189 -0.00003 -0.00192 -3.11689 D93 3.14083 0.00000 -0.00000 0.00001 0.00001 3.14084 D94 -0.00139 0.00000 0.00001 -0.00000 0.00001 -0.00138 D95 -0.00328 0.00000 -0.00005 0.00004 -0.00001 -0.00328 D96 3.13769 0.00000 -0.00004 0.00003 -0.00001 3.13768 D97 3.13982 -0.00000 0.00008 -0.00009 -0.00002 3.13980 D98 -0.00114 -0.00000 0.00006 -0.00008 -0.00001 -0.00115 D99 -0.00138 0.00000 0.00002 0.00001 0.00003 -0.00135 D100 3.14084 0.00000 0.00001 0.00002 0.00003 3.14088 D101 3.14145 -0.00000 -0.00009 -0.00003 -0.00012 3.14133 D102 0.00237 -0.00000 -0.00026 -0.00001 -0.00027 0.00210 D103 -0.00001 -0.00000 -0.00009 -0.00003 -0.00012 -0.00013 D104 -3.13909 -0.00000 -0.00027 -0.00001 -0.00028 -3.13937 D105 -3.14103 0.00000 0.00007 0.00003 0.00010 -3.14093 D106 0.00185 0.00000 0.00005 0.00003 0.00008 0.00193 D107 0.00043 0.00000 0.00008 0.00002 0.00010 0.00054 D108 -3.13987 0.00000 0.00006 0.00002 0.00008 -3.13979 D109 -0.00048 -0.00000 0.00004 0.00001 0.00005 -0.00043 D110 -3.14075 0.00000 -0.00003 0.00002 -0.00002 -3.14077 D111 3.13863 -0.00000 0.00022 -0.00001 0.00020 3.13883 D112 -0.00164 0.00000 0.00014 -0.00000 0.00014 -0.00150 D113 -0.00036 0.00000 -0.00001 -0.00000 -0.00002 -0.00037 D114 3.14153 -0.00000 -0.00002 -0.00002 -0.00004 3.14149 D115 3.13992 0.00000 0.00000 -0.00000 0.00000 3.13992 D116 -0.00137 -0.00000 -0.00000 -0.00002 -0.00002 -0.00139 D117 0.00055 0.00000 0.00002 0.00002 0.00004 0.00060 D118 -3.14058 0.00000 -0.00002 0.00003 0.00001 -3.14057 D119 3.14083 0.00000 0.00010 0.00001 0.00011 3.14094 D120 -0.00030 0.00000 0.00006 0.00001 0.00007 -0.00023 D121 -0.00014 -0.00000 -0.00004 -0.00002 -0.00006 -0.00019 D122 3.14099 -0.00000 0.00000 -0.00003 -0.00002 3.14097 D123 3.14116 -0.00000 -0.00003 -0.00000 -0.00004 3.14112 D124 -0.00089 -0.00000 0.00001 -0.00001 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.007310 0.000006 NO RMS Displacement 0.001150 0.000004 NO Predicted change in Energy=-5.446030D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749671 -1.470752 2.592054 2 9 0 -3.557044 -1.012506 1.733980 3 9 0 -6.955043 -0.993317 -1.494928 4 8 0 -0.810141 0.378191 -1.213296 5 7 0 -2.236624 1.998532 0.850023 6 7 0 1.595979 -1.030230 0.201498 7 7 0 -2.018930 2.783178 -0.240136 8 7 0 -3.913991 3.417863 0.836923 9 7 0 8.778876 0.621175 -1.725724 10 6 0 -1.520972 -0.152813 -0.117048 11 6 0 -0.844978 -1.510204 0.243611 12 6 0 -1.410448 0.830035 1.071160 13 6 0 -2.986830 -0.390273 -0.483547 14 6 0 -0.756132 -2.416852 -0.979120 15 6 0 0.511647 -1.320371 0.857069 16 6 0 -3.938753 -0.807684 0.446375 17 6 0 -3.444127 -0.186300 -1.787240 18 6 0 2.682564 -0.901521 1.037995 19 6 0 -5.273453 -1.016773 0.141832 20 6 0 -4.772923 -0.384730 -2.146874 21 6 0 -3.373759 2.382858 1.460837 22 6 0 2.406796 -1.102879 2.371602 23 6 0 -5.667103 -0.797620 -1.170589 24 6 0 3.990009 -0.576596 0.464889 25 6 0 -3.053631 3.614527 -0.191323 26 6 0 5.137746 -0.464618 1.265675 27 6 0 4.112610 -0.369686 -0.917926 28 6 0 6.366896 -0.157207 0.709886 29 6 0 5.337850 -0.062010 -1.485041 30 6 0 6.478491 0.047190 -0.675063 31 6 0 7.741744 0.362626 -1.252232 32 1 0 -1.489085 -1.977189 0.997969 33 1 0 -0.367381 1.145914 1.166168 34 1 0 -1.728690 0.376296 2.010845 35 1 0 -0.107634 -1.968941 -1.733232 36 1 0 -1.745084 -2.573303 -1.417627 37 1 0 -0.344214 -3.390209 -0.703687 38 1 0 -1.054132 1.318732 -1.280131 39 1 0 -2.721409 0.131638 -2.531215 40 1 0 -5.976847 -1.335695 0.900710 41 1 0 -5.117140 -0.224324 -3.161847 42 1 0 -3.751667 1.888243 2.345303 43 1 0 3.079072 -1.063784 3.216912 44 1 0 -3.179048 4.395759 -0.927753 45 1 0 5.071481 -0.621745 2.338071 46 1 0 3.226360 -0.454237 -1.537398 47 1 0 7.247927 -0.073749 1.337457 48 1 0 5.423091 0.096180 -2.555091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415210 0.000000 3 F 8.734643 4.687496 0.000000 4 O 4.509135 4.262154 6.302395 0.000000 5 N 4.897811 3.404590 6.059161 2.986243 0.000000 6 N 2.573918 5.376101 8.717752 3.126452 4.927761 7 N 5.812260 4.546443 6.340476 2.862198 1.360701 8 N 6.980600 4.534345 5.843290 4.803841 2.197324 9 N 9.353476 12.915626 15.818219 9.605772 11.396176 10 C 3.772535 2.882875 5.668697 1.410322 2.464887 11 C 2.838952 3.134360 6.373585 2.385336 3.823041 12 C 3.503263 2.905540 6.375889 2.404843 1.448051 13 C 4.958649 2.372709 4.139236 2.420960 2.836830 14 C 3.989466 4.144661 6.381145 2.805356 5.003322 15 C 1.757681 4.173488 7.835197 2.986411 4.309078 16 C 5.198550 1.358522 3.591813 3.734839 3.306814 17 C 6.198063 3.618613 3.614313 2.754260 3.631351 18 C 2.544642 6.279285 9.965320 4.347983 5.713497 19 C 6.518259 2.341156 2.346759 4.868619 4.337733 20 C 7.357712 4.115032 2.357342 4.142132 4.592836 21 C 5.756095 3.411260 5.741142 4.212104 1.346802 22 C 1.711722 5.998510 10.129467 5.039221 5.787513 23 C 7.468974 3.596533 1.342491 4.997444 4.865134 24 C 3.977957 7.665417 11.126936 5.173911 6.749116 25 C 6.933423 5.036829 6.176782 4.068359 2.088862 26 C 4.693271 8.724613 12.415152 6.498691 7.785962 27 C 4.984141 8.140603 11.100216 4.987989 7.003347 28 C 6.068046 10.013236 13.529019 7.449506 8.870592 29 C 6.297512 9.507086 12.328125 6.169717 8.189690 30 C 6.767391 10.374893 13.498692 7.315969 9.060180 31 C 8.187118 11.767373 14.761201 8.551988 10.327802 32 H 2.794568 2.397662 6.087631 3.301284 4.048093 33 H 3.182436 3.892961 7.419909 2.539151 2.078695 34 H 3.145101 2.312640 6.440578 3.352435 2.058434 35 H 4.437484 4.983449 6.920668 2.504571 5.191016 36 H 4.849429 3.956250 5.444814 3.102771 5.126940 37 H 3.967721 4.681664 7.076314 3.831140 5.918932 38 H 5.101837 4.558959 6.341330 0.973969 2.529421 39 H 6.392490 4.494356 4.501452 2.334662 3.892695 40 H 6.937213 2.579580 2.610206 5.839631 5.010879 41 H 8.311464 5.198486 2.597664 4.765514 5.416047 42 H 5.621901 2.970848 5.771688 4.857619 2.131521 43 H 2.445849 6.799982 11.085570 6.068938 6.575452 44 H 7.889222 6.039622 6.604693 4.672698 3.129753 45 H 4.411731 8.658468 12.628034 6.943022 7.904969 46 H 4.921349 7.551699 10.195753 4.134164 6.446708 47 H 6.764094 10.852922 14.511802 8.464222 9.720527 48 H 7.126657 10.013398 12.471133 6.382250 8.595637 6 7 8 9 10 6 N 0.000000 7 N 5.273016 0.000000 8 N 7.109787 2.270272 0.000000 9 N 7.618093 11.111879 13.247547 0.000000 10 C 3.253724 2.980462 4.402991 10.453409 0.000000 11 C 2.488055 4.477199 5.835813 10.051847 1.558703 12 C 3.640810 2.429921 3.608247 10.568278 1.545977 13 C 4.677710 3.326691 4.135840 11.874252 1.529525 14 C 2.974728 5.401951 6.878516 10.035109 2.540477 15 C 1.299896 4.944370 6.483636 8.876232 2.538432 16 C 5.544614 4.129323 4.243629 12.980668 2.567482 17 C 5.483609 3.639027 4.482967 12.249800 2.547388 18 C 1.377302 6.108574 7.887462 6.864529 4.423167 19 C 6.869704 5.017713 4.690126 14.270199 3.859346 20 C 6.818683 4.610398 4.909228 13.595605 3.840464 21 C 6.159009 2.211137 1.323765 12.686380 3.514565 22 C 2.317769 6.442800 7.921155 7.769418 4.745880 23 C 7.395207 5.195867 4.987365 14.526096 4.326214 24 C 2.450824 6.920440 8.863821 5.400619 5.557801 25 C 6.583840 1.328205 1.355060 12.301331 4.067850 26 C 3.741190 8.002104 9.858572 4.835829 6.807913 27 C 2.832465 6.927895 9.047173 4.838221 5.694356 28 C 4.876708 8.937029 10.885491 3.515071 7.931098 29 C 4.217045 7.985431 10.153699 3.516437 6.994505 30 C 5.076231 8.937615 11.029562 2.593283 8.021396 31 C 6.467134 10.107135 12.229277 1.169053 9.346242 32 H 3.323960 4.947195 5.917153 10.936225 2.138371 33 H 3.085608 2.717709 4.224760 9.606894 2.159655 34 H 4.038003 3.308207 3.924890 11.154858 2.202505 35 H 2.743475 5.335262 7.078962 9.256285 2.812098 36 H 4.020614 5.491208 6.758788 11.002425 2.756901 37 H 3.186410 6.413289 7.840066 10.018310 3.494230 38 H 3.838741 2.038879 4.131230 9.867785 1.932911 39 H 5.239990 3.573959 4.854470 11.538848 2.711118 40 H 7.611169 5.825097 5.182254 15.114855 4.721214 41 H 7.551658 5.213480 5.541052 13.995591 4.712572 42 H 6.458382 3.238484 2.154367 13.236058 3.899370 43 H 3.360567 7.262226 8.640164 7.730234 5.753744 44 H 7.315562 2.102168 2.147209 12.564879 4.908764 45 H 4.100112 8.277354 9.965470 5.639509 7.050387 46 H 2.452279 6.298953 8.462575 5.658835 4.964414 47 H 5.843781 9.824738 11.705995 3.494253 8.889063 48 H 4.849162 8.243947 10.474753 3.496393 7.363835 11 12 13 14 15 11 C 0.000000 12 C 2.545843 0.000000 13 C 2.523992 2.528091 0.000000 14 C 1.524787 3.895389 3.054280 0.000000 15 C 1.500933 2.892150 3.860269 2.486187 0.000000 16 C 3.179008 3.076493 1.394685 3.840642 4.498620 17 C 3.554245 3.652292 1.396546 3.585211 4.891486 18 C 3.666755 4.444337 5.892240 4.264928 2.218344 19 C 4.457042 4.381456 2.451988 4.860344 5.837047 20 C 4.733906 4.810159 2.440659 4.650568 6.150267 21 C 4.799199 2.533317 3.408900 5.986867 5.401372 22 C 3.907467 4.471986 6.144175 4.791449 2.435714 23 C 5.075493 5.078761 2.796752 5.174573 6.523927 24 C 4.929268 5.613476 7.043474 5.291272 3.578548 25 C 5.597337 3.470923 4.016003 6.502050 6.177665 26 C 6.158803 6.677785 8.311079 6.602130 4.722294 27 C 5.218009 5.991658 7.112746 5.281977 4.125693 28 C 7.352492 7.848073 9.432433 7.661349 5.971479 29 C 6.581251 7.271137 8.391129 6.552698 5.510099 30 C 7.543383 8.117728 9.477360 7.648773 6.310379 31 C 8.914978 9.454060 10.782395 8.945054 7.717249 32 H 1.096360 2.809279 2.637506 2.153928 2.110495 33 H 2.852048 1.093982 3.455857 4.176924 2.636436 34 H 2.731839 1.090947 2.896987 4.205643 3.037925 35 H 2.159172 4.170876 3.513356 1.090807 2.741133 36 H 2.167967 4.229509 2.679562 1.093065 3.440482 37 H 2.163921 4.700787 4.003935 1.092229 2.729961 38 H 3.220002 2.427829 2.700105 3.759521 3.739539 39 H 3.730455 3.896599 2.129737 3.572970 4.903208 40 H 5.176709 5.056821 3.427856 5.653187 6.488659 41 H 5.612664 5.724473 3.426230 5.346949 7.002589 42 H 4.941194 2.867848 3.712009 6.209578 5.539485 43 H 4.943478 5.324152 7.137379 5.843481 3.496622 44 H 6.457584 4.453986 4.810444 7.230825 7.034271 45 H 6.338818 6.762258 8.541164 6.941703 4.844949 46 H 4.567587 5.473017 6.302255 4.474793 3.722006 47 H 8.291864 8.709489 10.400312 8.655728 6.867482 48 H 7.049957 7.770810 8.674946 6.854328 6.145872 16 17 18 19 20 16 C 0.000000 17 C 2.370614 0.000000 18 C 6.648358 6.784529 0.000000 19 C 1.384878 2.785217 8.007159 0.000000 20 C 2.756749 1.390830 8.123715 2.426557 0.000000 21 C 3.395278 4.141923 6.902535 4.111703 4.757392 22 C 6.637743 7.236670 1.376627 7.997844 8.513562 23 C 2.366826 2.386545 8.637452 1.387601 1.386784 24 C 7.932150 7.777583 1.464049 9.279539 9.145878 25 C 4.554783 4.140739 7.403367 5.146605 4.772232 26 C 9.119857 9.112974 2.504125 10.486227 10.482043 27 C 8.177873 7.608785 2.480626 9.467839 8.970130 28 C 10.329519 10.123866 3.773058 11.685858 11.502540 29 C 9.504829 8.788054 3.757796 10.777664 10.137549 30 C 10.512250 9.987483 4.271262 11.828251 11.355488 31 C 11.861236 11.212104 5.695482 13.162124 12.568843 32 H 2.769995 3.845370 4.308285 3.997101 4.817630 33 H 4.133927 4.468085 3.675675 5.458574 5.720832 34 H 2.955292 4.205316 4.694509 4.242545 5.208948 35 H 4.558144 3.783241 4.074835 5.577470 4.944264 36 H 3.376995 2.953158 5.331885 4.159817 3.806502 37 H 4.573050 4.587874 4.288171 5.535837 5.543389 38 H 3.977877 2.869557 4.926066 5.027845 4.181200 39 H 3.351162 1.084852 6.558170 3.870007 2.150131 40 H 2.153844 3.867927 8.671375 1.082761 3.411970 41 H 3.840334 2.165632 8.884405 3.400985 1.083691 42 H 3.302870 4.634245 7.133805 3.950979 5.137024 43 H 7.549260 8.268231 2.220637 8.900730 9.533370 44 H 5.435182 4.669502 8.141489 5.901360 5.184570 45 H 9.208551 9.472243 2.734118 10.582872 10.820499 46 H 7.443058 6.680539 2.669911 8.682342 8.022768 47 H 11.246088 11.139858 4.649454 12.613634 12.519509 48 H 9.872684 8.904883 4.627760 11.087295 10.215509 21 22 23 24 25 21 C 0.000000 22 C 6.811364 0.000000 23 C 4.722211 8.822027 0.000000 24 C 7.998460 2.533593 9.797115 0.000000 25 C 2.085455 7.657596 5.220751 8.222468 0.000000 26 C 8.977301 3.014721 11.081112 1.403958 9.266117 27 C 8.323504 3.777349 9.792331 1.403574 8.231458 28 C 10.094366 4.397498 12.196863 2.426006 10.187467 29 C 9.515656 4.954613 11.033993 2.425634 9.252437 30 C 10.348152 5.213783 12.185020 2.807337 10.189271 31 C 11.618799 6.613740 13.459199 4.231567 11.324333 32 H 4.772448 4.222460 4.852821 5.680343 5.927015 33 H 3.264226 3.769112 6.109404 4.737687 3.892656 34 H 2.652367 4.406853 5.197181 6.000125 4.134144 35 H 6.309343 4.891021 5.709314 4.853971 6.498576 36 H 5.958327 5.810208 4.312344 6.357830 6.442465 37 H 6.869615 4.717769 5.939079 5.297875 7.527934 38 H 3.745122 5.583671 5.076461 5.663984 3.233291 39 H 4.629258 7.201398 3.375194 7.383858 4.209035 40 H 4.573560 8.514881 2.162347 10.005218 5.851703 41 H 5.586232 9.380860 2.143884 9.809050 5.274359 42 H 1.081545 6.846472 4.821229 8.339361 3.146710 43 H 7.523441 1.080755 9.788595 2.939522 8.432835 44 H 3.129704 8.504260 5.763730 8.835109 1.080918 45 H 9.006623 2.707981 11.298620 2.163431 9.505855 46 H 7.784606 4.046320 8.907645 2.146459 7.602962 47 H 10.902768 5.056196 13.176202 3.410024 11.048197 48 H 9.936858 5.899838 11.211964 3.409785 9.477393 26 27 28 29 30 26 C 0.000000 27 C 2.414131 0.000000 28 C 1.383551 2.788678 0.000000 29 C 2.787216 1.384738 2.426047 0.000000 30 C 2.413712 2.414573 1.404391 1.403229 0.000000 31 C 3.715507 3.717346 2.451600 2.452187 1.424231 32 H 6.802531 6.134631 8.069186 7.512675 8.389244 33 H 5.736736 5.168250 6.874358 6.406064 7.173792 34 H 6.957755 6.576851 8.216790 7.896159 8.641773 35 H 6.226591 4.586152 7.153373 5.775056 6.968611 36 H 7.682448 6.278392 8.727432 7.515258 8.662885 37 H 6.518386 5.388204 7.582183 6.631235 7.639754 38 H 6.928262 5.447675 7.823696 6.542620 7.663115 39 H 8.748612 7.039733 9.653262 8.129184 9.385659 40 H 11.154647 10.297463 12.401341 11.633420 12.630553 41 H 11.172438 9.499715 12.119320 10.589846 11.862397 42 H 9.258684 8.808732 10.451975 10.054569 10.824428 43 H 2.899046 4.318201 4.232830 5.311685 5.285621 44 H 9.879446 8.710789 10.702169 9.629114 10.594431 45 H 1.085870 3.403598 2.131873 3.873040 3.392068 46 H 3.392746 1.084590 3.873175 2.148250 3.401678 47 H 2.147276 3.873570 1.084908 3.408083 2.157984 48 H 3.872231 2.148186 3.408086 1.085033 2.156566 31 32 33 34 35 31 C 0.000000 32 H 9.785006 0.000000 33 H 8.498242 3.322693 0.000000 34 H 10.016835 2.573367 1.777345 0.000000 35 H 8.202457 3.060708 4.263369 4.705961 0.000000 36 H 9.932117 2.501198 4.733565 4.522700 1.773726 37 H 8.931260 2.490579 4.906457 4.844793 1.770858 38 H 8.847731 4.030139 2.546738 3.489088 3.451080 39 H 10.543564 4.291959 4.498983 4.655711 3.446887 40 H 13.989968 4.534422 6.139623 4.712764 6.464234 41 H 13.013149 5.791321 6.570349 6.212815 5.493613 42 H 12.139534 4.677195 3.659892 2.547604 6.692630 43 H 6.614258 5.160046 4.578903 5.161686 5.956369 44 H 11.646251 6.868687 4.780321 5.186037 7.112791 45 H 4.581437 6.831846 5.837739 6.880806 6.724111 46 H 4.597530 5.566227 4.773335 6.150799 3.667177 47 H 2.672222 8.948392 7.714262 9.013082 8.192994 48 H 2.672937 8.043710 6.962706 8.489653 5.960628 36 37 38 39 40 36 H 0.000000 37 H 1.771859 0.000000 38 H 3.955282 4.796916 0.000000 39 H 3.083828 4.625400 2.398795 0.000000 40 H 4.981383 6.206583 6.002931 4.952681 0.000000 41 H 4.464389 6.232672 4.736023 2.502785 4.298676 42 H 6.171824 6.983490 4.554647 5.284649 4.175171 43 H 6.857848 5.701073 6.556154 8.253216 9.351384 44 H 7.131904 8.289017 3.756000 4.578564 6.634797 45 H 8.023678 6.800474 7.374277 9.219906 11.164286 46 H 5.405556 4.697234 4.640281 6.058620 9.561399 47 H 9.732035 8.532631 8.815609 10.695629 13.292024 48 H 7.733220 6.988878 6.713760 8.144612 11.997975 41 42 43 44 45 41 H 0.000000 42 H 6.054433 0.000000 43 H 10.419748 7.492207 0.000000 44 H 5.485667 4.162743 9.281645 0.000000 45 H 11.585122 9.173224 2.222039 10.193733 0.000000 46 H 8.503274 8.321985 4.795489 8.057504 4.295555 47 H 13.159077 11.218567 4.678875 11.568470 2.457325 48 H 10.562544 10.554693 6.336874 9.753533 4.958032 46 47 48 46 H 0.000000 47 H 4.958082 0.000000 48 H 2.482798 4.302423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2934388 0.0607777 0.0595235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2813519411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000034 -0.000070 0.000035 Rot= 1.000000 -0.000056 -0.000004 0.000002 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3596 773. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2262 2047. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192551 A.U. after 7 cycles NFock= 7 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 -0.000015045 -0.000003573 -0.000016011 2 9 -0.000000568 -0.000007004 -0.000006828 3 9 -0.000011550 0.000001177 -0.000005056 4 8 -0.000006604 0.000023595 -0.000005304 5 7 -0.000024134 -0.000005265 0.000003941 6 7 -0.000000572 0.000002981 0.000011426 7 7 0.000001949 -0.000005376 0.000000830 8 7 0.000009588 0.000006614 -0.000000133 9 7 -0.000011306 0.000000230 0.000013001 10 6 0.000017540 -0.000009338 0.000011500 11 6 0.000000559 0.000019701 -0.000007554 12 6 0.000002414 0.000004501 -0.000001396 13 6 -0.000016094 0.000004804 -0.000012801 14 6 0.000004446 -0.000007140 -0.000003922 15 6 0.000014549 -0.000007547 0.000000648 16 6 0.000003915 -0.000000843 0.000007315 17 6 0.000012524 0.000000919 0.000015242 18 6 -0.000006974 0.000003990 -0.000004921 19 6 -0.000007154 0.000002576 -0.000013454 20 6 -0.000017489 -0.000002252 -0.000003139 21 6 0.000034830 -0.000009970 0.000010146 22 6 0.000002434 -0.000011167 0.000005680 23 6 0.000022681 0.000005791 -0.000005419 24 6 0.000003739 0.000000152 -0.000004540 25 6 -0.000008987 0.000003914 -0.000003259 26 6 0.000002552 0.000000455 -0.000009738 27 6 -0.000004565 -0.000000730 0.000005250 28 6 -0.000017261 -0.000003809 -0.000003876 29 6 0.000006842 0.000001761 0.000018165 30 6 0.000000102 0.000001214 0.000005410 31 6 0.000020543 0.000007503 -0.000012346 32 1 -0.000006360 -0.000007793 0.000006621 33 1 -0.000002995 -0.000001562 0.000004572 34 1 -0.000000917 -0.000009021 0.000001539 35 1 -0.000001220 0.000004169 0.000000055 36 1 -0.000002119 0.000004170 -0.000007128 37 1 -0.000001806 -0.000000812 -0.000006267 38 1 0.000003324 -0.000002368 0.000002032 39 1 0.000002868 0.000004733 -0.000000421 40 1 0.000002530 -0.000002040 -0.000002736 41 1 0.000003228 0.000006131 -0.000000559 42 1 -0.000010311 -0.000015972 -0.000000558 43 1 0.000002389 -0.000004996 -0.000002791 44 1 -0.000002028 0.000006200 0.000005930 45 1 -0.000002526 -0.000005262 0.000006891 46 1 -0.000001878 0.000003010 0.000001082 47 1 0.000003350 -0.000001503 0.000003039 48 1 0.000001563 0.000005050 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034830 RMS 0.000008529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026181 RMS 0.000004719 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -5.24D-08 DEPred=-5.45D-08 R= 9.62D-01 Trust test= 9.62D-01 RLast= 4.58D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00084 0.00311 0.00454 0.00486 0.00758 Eigenvalues --- 0.00974 0.01106 0.01286 0.01499 0.01546 Eigenvalues --- 0.01716 0.01774 0.01801 0.01862 0.02029 Eigenvalues --- 0.02041 0.02080 0.02118 0.02126 0.02145 Eigenvalues --- 0.02160 0.02171 0.02172 0.02199 0.02207 Eigenvalues --- 0.02213 0.02234 0.02242 0.02258 0.02267 Eigenvalues --- 0.02273 0.02354 0.02451 0.02563 0.02703 Eigenvalues --- 0.02958 0.03734 0.03934 0.04904 0.04970 Eigenvalues --- 0.05320 0.05539 0.05646 0.05688 0.05894 Eigenvalues --- 0.06378 0.06852 0.08123 0.09364 0.12356 Eigenvalues --- 0.14721 0.15923 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16042 0.16084 0.16130 0.16266 0.17023 Eigenvalues --- 0.17439 0.19134 0.20393 0.21895 0.22339 Eigenvalues --- 0.22646 0.23267 0.23574 0.23644 0.23975 Eigenvalues --- 0.24209 0.24316 0.24676 0.24966 0.25000 Eigenvalues --- 0.25007 0.25045 0.25311 0.25757 0.27538 Eigenvalues --- 0.27859 0.28318 0.29488 0.29796 0.30398 Eigenvalues --- 0.32007 0.32781 0.33304 0.33965 0.34338 Eigenvalues --- 0.34507 0.34557 0.34698 0.34877 0.35324 Eigenvalues --- 0.35341 0.35375 0.35459 0.35516 0.35561 Eigenvalues --- 0.35671 0.35835 0.35915 0.36120 0.36489 Eigenvalues --- 0.36863 0.40223 0.41428 0.41992 0.42222 Eigenvalues --- 0.42950 0.43645 0.44973 0.45447 0.45922 Eigenvalues --- 0.46700 0.46805 0.47047 0.47485 0.47601 Eigenvalues --- 0.48077 0.48132 0.48901 0.50367 0.51812 Eigenvalues --- 0.52774 0.53262 0.54984 0.55594 0.59777 Eigenvalues --- 0.62202 0.65575 1.23070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.29467813D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.62823 -0.36022 -0.55757 0.28956 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077863 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32154 -0.00001 0.00004 -0.00003 0.00001 3.32155 R2 3.23469 0.00001 -0.00001 0.00001 0.00000 3.23469 R3 2.56723 -0.00000 0.00000 -0.00000 -0.00000 2.56723 R4 2.53694 0.00001 0.00002 0.00000 0.00003 2.53697 R5 2.66512 0.00001 -0.00003 0.00002 -0.00001 2.66511 R6 1.84053 -0.00001 0.00000 -0.00001 -0.00000 1.84053 R7 2.57135 0.00001 0.00001 0.00000 0.00001 2.57136 R8 2.73642 -0.00001 0.00001 -0.00002 -0.00001 2.73641 R9 2.54509 -0.00003 -0.00004 -0.00001 -0.00005 2.54504 R10 2.45645 -0.00001 -0.00002 0.00000 -0.00002 2.45642 R11 2.60272 -0.00001 0.00001 -0.00001 -0.00001 2.60272 R12 2.50994 0.00000 -0.00002 0.00002 0.00000 2.50994 R13 2.50155 0.00001 -0.00000 0.00002 0.00002 2.50157 R14 2.56069 -0.00000 0.00001 -0.00001 0.00000 2.56069 R15 2.20919 -0.00001 -0.00001 -0.00000 -0.00001 2.20918 R16 2.94552 -0.00001 -0.00001 -0.00001 -0.00002 2.94550 R17 2.92147 -0.00002 -0.00001 -0.00005 -0.00006 2.92141 R18 2.89038 0.00001 0.00004 -0.00000 0.00004 2.89042 R19 2.88143 0.00000 0.00001 -0.00000 0.00001 2.88144 R20 2.83635 -0.00000 -0.00004 0.00001 -0.00002 2.83633 R21 2.07182 0.00001 0.00000 0.00001 0.00001 2.07183 R22 2.06733 -0.00000 0.00000 -0.00001 -0.00000 2.06732 R23 2.06159 0.00000 0.00001 0.00001 0.00001 2.06160 R24 2.63557 -0.00000 0.00000 -0.00001 -0.00000 2.63557 R25 2.63909 -0.00001 -0.00001 -0.00000 -0.00002 2.63907 R26 2.06133 -0.00000 -0.00001 0.00000 -0.00000 2.06132 R27 2.06559 0.00000 0.00001 -0.00000 0.00001 2.06561 R28 2.06401 0.00000 0.00001 -0.00000 0.00000 2.06402 R29 2.61704 0.00000 0.00002 -0.00001 0.00001 2.61705 R30 2.62829 0.00001 0.00001 0.00001 0.00001 2.62830 R31 2.05007 0.00000 -0.00000 0.00000 0.00000 2.05007 R32 2.60145 0.00000 -0.00000 0.00001 0.00001 2.60146 R33 2.76665 0.00000 -0.00001 0.00000 -0.00001 2.76664 R34 2.62219 -0.00000 -0.00002 0.00001 -0.00001 2.62217 R35 2.04612 -0.00000 -0.00000 0.00000 -0.00000 2.04612 R36 2.62064 -0.00001 -0.00001 -0.00000 -0.00001 2.62063 R37 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R38 2.04382 0.00001 0.00001 -0.00000 0.00001 2.04383 R39 2.04233 0.00000 0.00000 -0.00000 0.00000 2.04233 R40 2.65310 -0.00001 -0.00001 0.00001 -0.00000 2.65309 R41 2.65237 -0.00001 -0.00001 -0.00000 -0.00001 2.65236 R42 2.04264 0.00000 0.00000 0.00000 0.00001 2.04264 R43 2.61453 -0.00000 -0.00000 -0.00000 -0.00000 2.61453 R44 2.05200 0.00001 0.00002 -0.00001 0.00001 2.05201 R45 2.61678 0.00000 0.00001 0.00000 0.00001 2.61678 R46 2.04958 0.00000 0.00001 -0.00000 0.00000 2.04958 R47 2.65392 -0.00000 -0.00001 0.00000 -0.00001 2.65391 R48 2.05018 0.00000 0.00000 0.00000 0.00001 2.05019 R49 2.65172 -0.00001 -0.00001 -0.00000 -0.00001 2.65171 R50 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R51 2.69141 0.00001 0.00002 -0.00000 0.00002 2.69142 A1 1.55638 -0.00000 -0.00001 -0.00001 -0.00001 1.55637 A2 1.86572 0.00000 0.00003 0.00002 0.00006 1.86577 A3 2.09024 -0.00000 -0.00001 0.00001 -0.00000 2.09023 A4 1.91122 0.00001 0.00001 -0.00001 0.00000 1.91122 A5 2.26886 -0.00000 0.00003 0.00000 0.00003 2.26889 A6 1.95266 0.00000 0.00002 -0.00002 0.00000 1.95266 A7 1.77916 0.00000 -0.00001 0.00001 0.00000 1.77916 A8 1.78442 0.00001 -0.00001 0.00001 -0.00000 1.78442 A9 1.86414 0.00001 0.00001 0.00007 0.00008 1.86421 A10 1.89866 -0.00001 0.00012 -0.00007 0.00005 1.89871 A11 1.93397 -0.00000 -0.00001 0.00000 -0.00001 1.93396 A12 1.92282 0.00000 -0.00004 0.00003 -0.00001 1.92281 A13 1.91334 -0.00000 0.00001 -0.00000 0.00000 1.91334 A14 1.92984 0.00000 -0.00008 -0.00003 -0.00011 1.92973 A15 1.93642 0.00000 -0.00005 0.00003 -0.00002 1.93640 A16 1.95673 0.00000 0.00001 0.00002 0.00003 1.95675 A17 1.84974 0.00000 0.00005 -0.00002 0.00002 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-0.00000 0.00000 -0.00000 3.13992 D116 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D117 0.00060 0.00000 0.00000 0.00001 0.00001 0.00061 D118 -3.14057 0.00000 -0.00001 0.00002 0.00001 -3.14056 D119 3.14094 0.00000 0.00002 0.00001 0.00002 3.14096 D120 -0.00023 0.00000 0.00001 0.00001 0.00002 -0.00021 D121 -0.00019 -0.00000 -0.00000 -0.00001 -0.00001 -0.00021 D122 3.14097 -0.00000 0.00001 -0.00002 -0.00001 3.14096 D123 3.14112 -0.00000 -0.00001 -0.00000 -0.00001 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00001 -0.00001 -0.00090 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003288 0.000006 NO RMS Displacement 0.000779 0.000004 NO Predicted change in Energy=-2.109853D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749648 -1.472184 2.591865 2 9 0 -3.556746 -1.012848 1.734135 3 9 0 -6.955442 -0.992632 -1.494039 4 8 0 -0.810186 0.377520 -1.213698 5 7 0 -2.235981 1.998432 0.849377 6 7 0 1.595808 -1.030300 0.201502 7 7 0 -2.017949 2.782855 -0.240882 8 7 0 -3.912701 3.418511 0.836132 9 7 0 8.778532 0.622915 -1.724997 10 6 0 -1.520891 -0.153224 -0.117251 11 6 0 -0.845102 -1.510664 0.243572 12 6 0 -1.410144 0.829752 1.070787 13 6 0 -2.986876 -0.390473 -0.483454 14 6 0 -0.756538 -2.417515 -0.979036 15 6 0 0.511568 -1.321000 0.856951 16 6 0 -3.938680 -0.807776 0.446637 17 6 0 -3.444415 -0.186304 -1.787022 18 6 0 2.682413 -0.901903 1.038016 19 6 0 -5.273490 -1.016570 0.142349 20 6 0 -4.773330 -0.384437 -2.146403 21 6 0 -3.372930 2.383306 1.460134 22 6 0 2.406750 -1.104141 2.371517 23 6 0 -5.667378 -0.797220 -1.169961 24 6 0 3.989771 -0.576493 0.464998 25 6 0 -3.052304 3.614641 -0.192187 26 6 0 5.137501 -0.464503 1.265788 27 6 0 4.112301 -0.369141 -0.917749 28 6 0 6.366575 -0.156682 0.710061 29 6 0 5.337474 -0.061053 -1.484796 30 6 0 6.478116 0.048135 -0.674825 31 6 0 7.741300 0.363983 -1.251944 32 1 0 -1.489236 -1.977457 0.998036 33 1 0 -0.367013 1.145378 1.165905 34 1 0 -1.728633 0.376173 2.010472 35 1 0 -0.107772 -1.969989 -1.733143 36 1 0 -1.745527 -2.573539 -1.417627 37 1 0 -0.345121 -3.391043 -0.703450 38 1 0 -1.053658 1.318204 -1.280373 39 1 0 -2.721791 0.131550 -2.531124 40 1 0 -5.976759 -1.335442 0.901364 41 1 0 -5.117723 -0.223862 -3.161288 42 1 0 -3.751140 1.888866 2.344575 43 1 0 3.079099 -1.065505 3.216790 44 1 0 -3.177398 4.395858 -0.928693 45 1 0 5.071286 -0.621929 2.338149 46 1 0 3.226054 -0.453682 -1.537231 47 1 0 7.247602 -0.073218 1.337641 48 1 0 5.422655 0.097469 -2.554804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414943 0.000000 3 F 8.734586 4.687499 0.000000 4 O 4.509633 4.262210 6.302387 0.000000 5 N 4.898512 3.405146 6.058991 2.986055 0.000000 6 N 2.573924 5.375694 8.717807 3.126268 4.927024 7 N 5.812866 4.547082 6.340627 2.861940 1.360707 8 N 6.981332 4.535422 5.843471 4.803648 2.197314 9 N 9.353487 12.915123 15.818384 9.605475 11.394689 10 C 3.772839 2.882931 5.668729 1.410314 2.464822 11 C 2.838871 3.134105 6.373688 2.385391 3.822996 12 C 3.503897 2.905702 6.375715 2.404856 1.448047 13 C 4.958760 2.372720 4.139250 2.420961 2.836750 14 C 3.989182 4.144340 6.381374 2.805382 5.003242 15 C 1.757687 4.173199 7.835254 2.986568 4.309027 16 C 5.198447 1.358521 3.591831 3.734851 3.306990 17 C 6.198249 3.618610 3.614321 2.754226 3.630975 18 C 2.544650 6.278853 9.965329 4.348032 5.712979 19 C 6.518121 2.341155 2.346763 4.868618 4.337809 20 C 7.357830 4.115040 2.357349 4.142105 4.592483 21 C 5.756846 3.412144 5.740948 4.211913 1.346776 22 C 1.711723 5.998156 10.129442 5.039619 5.787730 23 C 7.468944 3.596531 1.342506 4.997424 4.864964 24 C 3.977968 7.664923 11.126935 5.173756 6.748184 25 C 6.934088 5.037741 6.177076 4.068111 2.088869 26 C 4.693310 8.724103 12.415105 6.498602 7.785094 27 C 4.984128 8.140094 11.100261 4.987581 7.002058 28 C 6.068080 10.012694 13.528969 7.449303 8.869492 29 C 6.297508 9.506555 12.328167 6.169243 8.188227 30 C 6.767420 10.374354 13.498695 7.315614 9.058826 31 C 8.187159 11.766825 14.761207 8.551582 10.326331 32 H 2.794314 2.397272 6.087670 3.301332 4.048138 33 H 3.183068 3.892971 7.419824 2.539393 2.078686 34 H 3.145842 2.312518 6.440089 3.352435 2.058462 35 H 4.437192 4.983328 6.921198 2.504797 5.191055 36 H 4.849217 3.955992 5.445027 3.102450 5.126672 37 H 3.967321 4.681044 7.076281 3.831280 5.918874 38 H 5.102196 4.559223 6.341661 0.973966 2.529117 39 H 6.392798 4.494355 4.501459 2.334598 3.892177 40 H 6.936933 2.579542 2.610229 5.839623 5.011071 41 H 8.311625 5.198491 2.597679 4.765463 5.415575 42 H 5.622713 2.971593 5.771095 4.857436 2.131508 43 H 2.445866 6.799667 11.085541 6.069438 6.575897 44 H 7.889863 6.040584 6.605230 4.672469 3.129769 45 H 4.411787 8.657979 12.627956 6.943070 7.904359 46 H 4.921317 7.551217 10.195841 4.133618 6.445354 47 H 6.764141 10.852376 14.511726 8.464068 9.719490 48 H 7.126641 10.012865 12.471200 6.381638 8.593999 6 7 8 9 10 6 N 0.000000 7 N 5.272106 0.000000 8 N 7.109033 2.270265 0.000000 9 N 7.618139 11.109993 13.245457 0.000000 10 C 3.253411 2.980422 4.403065 10.453007 0.000000 11 C 2.488084 4.477117 5.835928 10.051953 1.558694 12 C 3.640220 2.429920 3.608258 10.567323 1.545943 13 C 4.677557 3.326812 4.136039 11.874057 1.529544 14 C 2.975158 5.401841 6.878619 10.035847 2.540457 15 C 1.299884 4.944221 6.483638 8.876258 2.538437 16 C 5.544381 4.129712 4.244277 12.980383 2.567511 17 C 5.483649 3.638854 4.482735 12.249862 2.547385 18 C 1.377298 6.107898 7.886841 6.864545 4.423000 19 C 6.869567 5.018073 4.690738 14.270046 3.859373 20 C 6.818777 4.610301 4.909033 13.595782 3.840479 21 C 6.158346 2.211124 1.323774 12.684718 3.514566 22 C 2.317767 6.442928 7.921316 7.769411 4.746006 23 C 7.395209 5.196004 4.987553 14.526154 4.326232 24 C 2.450802 6.919262 8.862667 5.400637 5.557479 25 C 6.582964 1.328205 1.355061 12.299130 4.067880 26 C 3.741179 8.000991 9.857412 4.835740 6.807634 27 C 2.832418 6.926268 9.045610 4.838340 5.693880 28 C 4.876684 8.935626 10.883998 3.514942 7.930736 29 C 4.217002 7.983569 10.151838 3.516588 6.993986 30 C 5.076209 8.935889 11.027760 2.593289 8.020944 31 C 6.467117 10.105252 12.227262 1.169049 9.345759 32 H 3.324014 4.947224 5.917421 10.936357 2.138386 33 H 3.084852 2.717714 4.224664 9.605793 2.159697 34 H 4.037630 3.308235 3.924926 11.154153 2.202413 35 H 2.743730 5.335274 7.079166 9.256869 2.812232 36 H 4.020906 5.490893 6.758752 11.003073 2.756694 37 H 3.187359 6.413217 7.840151 10.019804 3.494215 38 H 3.838111 2.038530 4.130982 9.866767 1.932940 39 H 5.240115 3.573517 4.853946 11.539008 2.711095 40 H 7.610959 5.825571 5.183113 15.114613 4.721226 41 H 7.551834 5.213225 5.540607 13.995923 4.712573 42 H 6.457875 3.238480 2.154371 13.234679 3.899324 43 H 3.360558 7.262593 8.640555 7.730172 5.753954 44 H 7.314645 2.102186 2.147204 12.562383 4.908829 45 H 4.100119 8.276546 9.964599 5.639367 7.050211 46 H 2.452220 6.297242 8.461002 5.659005 4.963880 47 H 5.843765 9.823407 11.704532 3.494008 8.888734 48 H 4.849107 8.241852 10.472662 3.496653 7.363243 11 12 13 14 15 11 C 0.000000 12 C 2.545801 0.000000 13 C 2.524003 2.527983 0.000000 14 C 1.524792 3.895346 3.054326 0.000000 15 C 1.500920 2.892134 3.860269 2.486219 0.000000 16 C 3.178916 3.076451 1.394683 3.840550 4.498495 17 C 3.554387 3.652081 1.396537 3.585502 4.891618 18 C 3.666755 4.443954 5.892136 4.265203 2.218332 19 C 4.457016 4.381364 2.451985 4.860350 5.836971 20 C 4.734062 4.809946 2.440667 4.650889 6.150401 21 C 4.799265 2.533308 3.408874 5.986897 5.401393 22 C 3.907423 4.472194 6.144215 4.791403 2.435704 23 C 5.075571 5.078585 2.796752 5.174762 6.523962 24 C 4.929271 5.612806 7.043279 5.291696 3.578522 25 C 5.597354 3.470936 4.016225 6.502044 6.177575 26 C 6.158809 6.677184 8.310887 6.602514 4.722287 27 C 5.218006 5.990745 7.112481 5.282536 4.125637 28 C 7.352494 7.847326 9.432189 7.661798 5.971459 29 C 6.581252 7.270137 8.390829 6.553296 5.510047 30 C 7.543396 8.116818 9.477082 7.649326 6.310354 31 C 8.914997 9.453092 10.782094 8.945639 7.717230 32 H 1.096367 2.809265 2.637472 2.153906 2.110463 33 H 2.851986 1.093979 3.455852 4.176926 2.636357 34 H 2.731798 1.090953 2.896651 4.205570 3.038011 35 H 2.159175 4.170941 3.513664 1.090805 2.741050 36 H 2.167959 4.229311 2.679441 1.093072 3.440499 37 H 2.163945 4.700777 4.003834 1.092231 2.730173 38 H 3.220000 2.427678 2.700369 3.759612 3.739450 39 H 3.730652 3.896365 2.129726 3.573364 4.903423 40 H 5.176610 5.056752 3.427839 5.653096 6.488495 41 H 5.612861 5.724220 3.426231 5.347361 7.002775 42 H 4.941262 2.867842 3.711769 6.209585 5.539579 43 H 4.943435 5.324531 7.137473 5.843372 3.496617 44 H 6.457617 4.454011 4.810770 7.230847 7.034164 45 H 6.338829 6.761843 8.541019 6.942001 4.844965 46 H 4.567579 5.472046 6.301979 4.475406 3.721933 47 H 8.291870 8.708797 10.400077 8.656153 6.867473 48 H 7.049949 7.769704 8.674607 6.854971 6.145804 16 17 18 19 20 16 C 0.000000 17 C 2.370603 0.000000 18 C 6.648116 6.784610 0.000000 19 C 1.384885 2.785198 8.006982 0.000000 20 C 2.756758 1.390837 8.123817 2.426549 0.000000 21 C 3.395623 4.141500 6.902026 4.111915 4.756956 22 C 6.637580 7.236850 1.376631 7.997684 8.513702 23 C 2.366833 2.386535 8.637426 1.387594 1.386778 24 C 7.931845 7.777594 1.464045 9.279320 9.145942 25 C 4.555385 4.140583 7.402672 5.147203 4.772160 26 C 9.119534 9.112976 2.504128 10.485973 10.482082 27 C 8.177545 7.608746 2.480612 9.467632 8.970188 28 C 10.329162 10.123824 3.773057 11.685582 11.502553 29 C 9.504475 8.787980 3.757787 10.777438 10.137586 30 C 10.511892 9.987420 4.271271 11.828001 11.355513 31 C 11.860865 11.212017 5.695501 13.161867 12.568856 32 H 2.769832 3.845452 4.308256 3.997010 4.817726 33 H 4.133880 4.468059 3.675148 5.458499 5.720782 34 H 2.954931 4.204907 4.694303 4.242126 5.208485 35 H 4.558293 3.783863 4.074956 5.577734 4.944915 36 H 3.376879 2.953229 5.332091 4.159831 3.806688 37 H 4.572705 4.588039 4.288879 5.535551 5.543540 38 H 3.978153 2.869835 4.925650 5.028150 4.181501 39 H 3.351151 1.084852 6.558369 3.869987 2.150131 40 H 2.153828 3.867907 8.671094 1.082760 3.411970 41 H 3.840341 2.165636 8.884594 3.400980 1.083689 42 H 3.302910 4.633627 7.133448 3.950811 5.136308 43 H 7.549131 8.268455 2.220626 8.900580 9.533537 44 H 5.435889 4.669501 8.140737 5.902128 5.184693 45 H 9.208249 9.472274 2.734127 10.582612 10.820540 46 H 7.442749 6.680497 2.669897 8.682170 8.022844 47 H 11.245727 11.139818 4.649457 12.613342 12.519514 48 H 9.872320 8.904771 4.627746 11.087076 10.215534 21 22 23 24 25 21 C 0.000000 22 C 6.811579 0.000000 23 C 4.722037 8.822007 0.000000 24 C 7.997505 2.533611 9.797058 0.000000 25 C 2.085462 7.657725 5.221032 8.221212 0.000000 26 C 8.976371 3.014760 11.081019 1.403955 9.264881 27 C 8.322198 3.777354 9.792292 1.403566 8.229734 28 C 10.093171 4.397536 12.196753 2.426003 10.185883 29 C 9.514129 4.954627 11.033940 2.425629 9.250402 30 C 10.346699 5.213824 12.184941 2.807350 10.187335 31 C 11.617191 6.613795 13.459114 4.231590 11.322179 32 H 4.772640 4.222302 4.852838 5.680348 5.927173 33 H 3.264135 3.769296 6.109323 4.736843 3.892617 34 H 2.652389 4.407162 5.196702 5.999685 4.134186 35 H 6.309473 4.890884 5.709797 4.854227 6.498685 36 H 5.958209 5.810176 4.312489 6.358154 6.442277 37 H 6.869631 4.717853 5.939021 5.298892 7.527938 38 H 3.744842 5.583769 5.076772 5.663248 3.233011 39 H 4.628663 7.201718 3.375183 7.383979 4.208537 40 H 4.573974 8.514580 2.162356 10.004906 5.852488 41 H 5.585621 9.381072 2.143885 9.809217 5.274051 42 H 1.081550 6.846782 4.820683 8.338616 3.146718 43 H 7.523883 1.080755 9.788586 2.939527 8.433208 44 H 3.129711 8.504356 5.764224 8.833740 1.080920 45 H 9.005950 2.708024 11.298516 2.163431 9.504938 46 H 7.783270 4.046315 8.907639 2.146455 7.601195 47 H 10.901616 5.056239 13.176075 3.410023 11.046663 48 H 9.935145 5.899847 11.211918 3.409778 9.475093 26 27 28 29 30 26 C 0.000000 27 C 2.414117 0.000000 28 C 1.383549 2.788665 0.000000 29 C 2.787199 1.384742 2.426024 0.000000 30 C 2.413716 2.414583 1.404387 1.403224 0.000000 31 C 3.715526 3.717363 2.451617 2.452194 1.424240 32 H 6.802526 6.134666 8.069195 7.512725 8.389289 33 H 5.735971 5.167169 6.873453 6.404909 7.172727 34 H 6.957377 6.576206 8.216289 7.895438 8.641132 35 H 6.226794 4.586568 7.153635 5.775502 6.968987 36 H 7.682762 6.278806 8.727797 7.515717 8.663327 37 H 6.519331 5.389474 7.583269 6.632588 7.641029 38 H 6.927585 5.446629 7.822850 6.541461 7.662074 39 H 8.748731 7.039779 9.653328 8.129185 9.385685 40 H 11.154287 10.297186 12.400966 11.633129 12.630224 41 H 11.172579 9.499890 12.119445 10.590008 11.862544 42 H 9.257973 8.807670 10.451031 10.053316 10.823250 43 H 2.899074 4.318199 4.232865 5.311694 5.285658 44 H 9.878077 8.708906 10.700400 9.626855 10.592265 45 H 1.085875 3.403590 2.131876 3.873028 3.392074 46 H 3.392737 1.084592 3.873165 2.148256 3.401687 47 H 2.147276 3.873560 1.084911 3.408062 2.157975 48 H 3.872215 2.148186 3.408067 1.085035 2.156560 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.497135 3.322599 0.000000 34 H 10.016144 2.573308 1.777352 0.000000 35 H 8.202860 3.060693 4.263472 4.705988 0.000000 36 H 9.932591 2.501285 4.733422 4.522493 1.773715 37 H 8.932596 2.490438 4.906535 4.844729 1.770875 38 H 8.846617 4.030169 2.546690 3.488937 3.451364 39 H 10.543557 4.292094 4.498983 4.655351 3.447656 40 H 13.989636 4.534246 6.139520 4.712358 6.464386 41 H 13.013286 5.791458 6.570286 6.212332 5.494375 42 H 12.138220 4.677374 3.659830 2.547626 6.692733 43 H 6.614313 5.159865 4.579281 5.162163 5.956180 44 H 11.643816 6.868866 4.780296 5.186085 7.112929 45 H 4.581459 6.831823 5.837176 6.880588 6.724235 46 H 4.597544 5.566276 4.772218 6.150104 3.667692 47 H 2.672234 8.948397 7.713419 9.012628 8.193228 48 H 2.672936 8.043770 6.961469 8.488837 5.961136 36 37 38 39 40 36 H 0.000000 37 H 1.771863 0.000000 38 H 3.955146 4.797069 0.000000 39 H 3.083905 4.625756 2.398998 0.000000 40 H 4.981358 6.206148 6.003227 4.952661 0.000000 41 H 4.464643 6.232955 4.736288 2.502781 4.298685 42 H 6.171685 6.983470 4.554373 5.283952 4.175212 43 H 6.857769 5.701025 6.556388 8.253591 9.351076 44 H 7.131746 8.289051 3.755783 4.578175 6.635762 45 H 8.023938 6.801234 7.373789 9.220065 11.163904 46 H 5.405989 4.698571 4.639126 6.058645 9.561172 47 H 9.732394 8.533667 8.814816 10.695704 13.291624 48 H 7.733712 6.990313 6.712452 8.144552 11.997707 41 42 43 44 45 41 H 0.000000 42 H 6.053568 0.000000 43 H 10.419986 7.492745 0.000000 44 H 5.485541 4.162748 9.281986 0.000000 45 H 11.585256 9.172750 2.222067 10.192705 0.000000 46 H 8.503469 8.320888 4.795481 8.055591 4.295552 47 H 13.159191 11.217666 4.678916 11.566743 2.457326 48 H 10.562701 10.553271 6.336881 9.750964 4.958022 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482797 4.302405 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2934154 0.0607864 0.0595243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2959140080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000041 -0.000020 0.000011 Rot= 1.000000 -0.000024 0.000000 -0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.66D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1352 250. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192552 A.U. after 7 cycles NFock= 7 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 -0.000006573 -0.000015373 -0.000018624 2 9 -0.000002352 -0.000002859 -0.000003845 3 9 -0.000002427 0.000002547 -0.000002744 4 8 0.000006304 0.000006352 -0.000002004 5 7 -0.000013350 -0.000001117 -0.000000187 6 7 0.000002478 -0.000002297 0.000002470 7 7 0.000001780 -0.000002254 0.000001961 8 7 0.000001929 -0.000008298 -0.000009780 9 7 -0.000009573 0.000000071 -0.000003872 10 6 0.000006757 -0.000009625 0.000008107 11 6 -0.000006351 0.000012324 -0.000015908 12 6 0.000000581 0.000000890 0.000005783 13 6 -0.000009200 0.000002123 -0.000012858 14 6 0.000002980 -0.000005808 -0.000005017 15 6 0.000001450 0.000006061 0.000014763 16 6 -0.000002178 -0.000005570 0.000002266 17 6 0.000006713 0.000001820 0.000005571 18 6 -0.000006460 -0.000007069 -0.000003249 19 6 0.000000704 0.000001548 -0.000004590 20 6 -0.000009522 0.000000098 -0.000000682 21 6 0.000018900 -0.000000263 0.000019274 22 6 0.000004090 0.000004261 0.000005147 23 6 0.000007974 0.000003577 -0.000009380 24 6 0.000004443 -0.000002098 -0.000000649 25 6 -0.000004163 0.000012155 0.000010438 26 6 0.000002424 0.000000041 -0.000004869 27 6 -0.000002755 0.000001432 -0.000002802 28 6 -0.000006335 -0.000003010 0.000003068 29 6 0.000001756 0.000001672 0.000014317 30 6 -0.000005550 0.000000480 -0.000014837 31 6 0.000019039 0.000007882 0.000024065 32 1 -0.000003825 -0.000002714 0.000000741 33 1 0.000000129 -0.000003126 0.000002250 34 1 0.000000575 -0.000001085 0.000000812 35 1 0.000000754 0.000004856 -0.000002147 36 1 0.000000936 0.000002748 -0.000005621 37 1 -0.000000262 0.000001079 -0.000006440 38 1 -0.000004385 -0.000000088 0.000000382 39 1 0.000003189 0.000005725 0.000000585 40 1 -0.000000196 -0.000001886 -0.000004114 41 1 0.000002461 0.000005599 -0.000001745 42 1 -0.000004195 -0.000011396 0.000001019 43 1 0.000000509 -0.000003664 -0.000001598 44 1 -0.000000189 0.000002981 0.000005818 45 1 -0.000001462 -0.000004335 0.000003510 46 1 -0.000000105 0.000002886 0.000002002 47 1 0.000001648 -0.000001939 0.000002700 48 1 0.000000903 0.000004669 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024065 RMS 0.000006579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026177 RMS 0.000003452 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= -1.53D-08 DEPred=-2.11D-08 R= 7.24D-01 Trust test= 7.24D-01 RLast= 2.76D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00070 0.00261 0.00472 0.00494 0.00749 Eigenvalues --- 0.00973 0.01101 0.01288 0.01500 0.01539 Eigenvalues --- 0.01714 0.01801 0.01835 0.02014 0.02036 Eigenvalues --- 0.02042 0.02117 0.02126 0.02142 0.02159 Eigenvalues --- 0.02171 0.02172 0.02198 0.02207 0.02213 Eigenvalues --- 0.02234 0.02242 0.02258 0.02267 0.02272 Eigenvalues --- 0.02339 0.02397 0.02461 0.02538 0.02739 Eigenvalues --- 0.03448 0.03928 0.04652 0.04930 0.04983 Eigenvalues --- 0.05441 0.05636 0.05680 0.05691 0.05903 Eigenvalues --- 0.06342 0.06859 0.08164 0.09380 0.12441 Eigenvalues --- 0.14664 0.15923 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16025 0.16046 0.16136 0.16335 0.17033 Eigenvalues --- 0.17508 0.19081 0.20539 0.21899 0.22304 Eigenvalues --- 0.22651 0.23229 0.23642 0.23840 0.24083 Eigenvalues --- 0.24171 0.24222 0.24678 0.24951 0.24998 Eigenvalues --- 0.25028 0.25175 0.25315 0.25738 0.27507 Eigenvalues --- 0.27705 0.28178 0.29400 0.29830 0.31413 Eigenvalues --- 0.32280 0.32888 0.33355 0.33920 0.34341 Eigenvalues --- 0.34468 0.34569 0.34586 0.34859 0.35320 Eigenvalues --- 0.35346 0.35376 0.35438 0.35521 0.35561 Eigenvalues --- 0.35672 0.35841 0.35909 0.36079 0.36524 Eigenvalues --- 0.36730 0.40263 0.41430 0.41947 0.42219 Eigenvalues --- 0.42954 0.43456 0.44946 0.45419 0.45910 Eigenvalues --- 0.46390 0.46735 0.47050 0.47291 0.47522 Eigenvalues --- 0.47776 0.48133 0.48753 0.49902 0.51631 Eigenvalues --- 0.52530 0.53013 0.54406 0.55460 0.59573 Eigenvalues --- 0.62041 0.64468 1.22548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.34458047D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13436 0.05425 -0.20834 0.01973 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033485 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32155 -0.00001 0.00001 -0.00003 -0.00002 3.32153 R2 3.23469 0.00001 -0.00000 0.00002 0.00001 3.23470 R3 2.56723 -0.00000 0.00000 -0.00000 -0.00000 2.56723 R4 2.53697 0.00000 0.00001 0.00001 0.00001 2.53698 R5 2.66511 0.00000 -0.00001 0.00001 0.00000 2.66511 R6 1.84053 -0.00000 -0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 0.00001 0.00000 0.00001 0.00001 2.57137 R8 2.73641 -0.00000 0.00000 -0.00001 -0.00000 2.73641 R9 2.54504 -0.00001 -0.00001 -0.00002 -0.00003 2.54501 R10 2.45642 -0.00000 -0.00001 -0.00000 -0.00001 2.45642 R11 2.60272 -0.00000 0.00000 -0.00001 -0.00001 2.60271 R12 2.50994 0.00000 -0.00000 0.00001 0.00001 2.50995 R13 2.50157 0.00001 0.00000 0.00001 0.00001 2.50158 R14 2.56069 -0.00000 0.00000 -0.00001 -0.00000 2.56069 R15 2.20918 -0.00001 -0.00000 -0.00000 -0.00001 2.20918 R16 2.94550 -0.00001 -0.00000 -0.00002 -0.00003 2.94548 R17 2.92141 0.00001 -0.00001 0.00000 -0.00001 2.92140 R18 2.89042 0.00001 0.00001 0.00002 0.00003 2.89045 R19 2.88144 0.00000 0.00000 0.00001 0.00001 2.88145 R20 2.83633 0.00000 -0.00001 0.00001 -0.00000 2.83632 R21 2.07183 0.00001 0.00000 0.00001 0.00001 2.07185 R22 2.06732 0.00000 -0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63557 0.00000 -0.00000 0.00001 0.00000 2.63557 R25 2.63907 -0.00001 -0.00000 -0.00001 -0.00002 2.63906 R26 2.06132 -0.00000 -0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 0.00000 2.61706 R30 2.62830 0.00001 0.00000 0.00001 0.00001 2.62831 R31 2.05007 0.00000 -0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76664 0.00000 -0.00000 0.00001 0.00000 2.76665 R34 2.62217 0.00000 -0.00000 0.00000 -0.00000 2.62217 R35 2.04612 0.00000 -0.00000 0.00000 -0.00000 2.04612 R36 2.62063 -0.00001 -0.00000 -0.00001 -0.00001 2.62062 R37 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 R38 2.04383 0.00000 0.00000 0.00001 0.00001 2.04384 R39 2.04233 0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 -0.00000 -0.00000 -0.00000 -0.00000 2.65309 R41 2.65236 -0.00000 -0.00000 -0.00000 -0.00001 2.65235 R42 2.04264 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61453 -0.00000 -0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00001 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61679 R46 2.04958 -0.00000 0.00000 -0.00000 0.00000 2.04958 R47 2.65391 -0.00000 -0.00000 -0.00000 -0.00001 2.65390 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65171 -0.00000 -0.00000 -0.00000 -0.00001 2.65170 R50 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R51 2.69142 0.00000 0.00001 0.00001 0.00001 2.69143 A1 1.55637 0.00000 -0.00000 0.00001 0.00000 1.55637 A2 1.86577 -0.00000 0.00002 -0.00001 0.00001 1.86578 A3 2.09023 0.00001 -0.00001 0.00002 0.00002 2.09025 A4 1.91122 0.00000 0.00000 0.00001 0.00001 1.91123 A5 2.26889 -0.00001 0.00001 -0.00002 -0.00001 2.26888 A6 1.95266 0.00000 0.00000 0.00000 0.00000 1.95267 A7 1.77916 -0.00000 -0.00000 -0.00000 -0.00000 1.77916 A8 1.78442 0.00001 -0.00000 0.00002 0.00001 1.78443 A9 1.86421 0.00000 0.00001 0.00002 0.00003 1.86424 A10 1.89871 -0.00000 0.00003 -0.00003 0.00001 1.89872 A11 1.93396 -0.00000 -0.00000 -0.00002 -0.00002 1.93393 A12 1.92281 -0.00000 -0.00001 0.00000 -0.00000 1.92281 A13 1.91334 -0.00000 0.00000 -0.00000 -0.00000 1.91334 A14 1.92973 0.00001 -0.00003 0.00003 -0.00001 1.92973 A15 1.93640 0.00001 -0.00001 0.00002 0.00001 1.93641 A16 1.95675 -0.00000 0.00001 0.00000 0.00001 1.95676 A17 1.84977 -0.00000 0.00001 -0.00001 0.00000 1.84977 A18 1.92872 -0.00000 0.00002 -0.00001 0.00001 1.92873 A19 1.90994 0.00000 -0.00001 0.00000 -0.00001 1.90993 A20 1.87929 0.00000 -0.00001 -0.00001 -0.00002 1.87928 A21 1.93351 0.00001 0.00000 0.00000 0.00001 1.93352 A22 1.90101 -0.00000 -0.00000 -0.00000 -0.00000 1.90101 A23 1.87628 -0.00000 0.00000 0.00000 0.00000 1.87629 A24 1.89502 -0.00000 0.00004 -0.00001 0.00003 1.89505 A25 1.95698 -0.00000 -0.00004 0.00001 -0.00003 1.95696 A26 1.90015 0.00000 0.00000 -0.00001 -0.00001 1.90014 A27 2.14223 0.00001 0.00001 0.00001 0.00002 2.14225 A28 2.11159 -0.00001 -0.00000 -0.00002 -0.00002 2.11156 A29 2.02934 0.00000 -0.00000 0.00000 0.00000 2.02934 A30 1.92289 -0.00000 0.00000 -0.00002 -0.00001 1.92288 A31 1.93271 0.00000 -0.00001 0.00000 -0.00001 1.93271 A32 1.92802 0.00000 0.00001 0.00001 0.00001 1.92803 A33 1.89578 0.00000 -0.00001 -0.00000 -0.00001 1.89577 A34 1.89240 0.00000 0.00001 0.00001 0.00001 1.89241 A35 1.89107 -0.00000 -0.00000 0.00000 0.00000 1.89107 A36 1.98664 0.00000 0.00000 0.00000 0.00000 1.98664 A37 2.11173 0.00000 -0.00003 0.00000 -0.00003 2.11170 A38 2.18479 -0.00000 0.00003 -0.00001 0.00002 2.18481 A39 2.07753 0.00000 0.00001 0.00001 0.00001 2.07754 A40 2.04480 -0.00000 -0.00001 0.00000 -0.00000 2.04479 A41 2.16079 -0.00000 -0.00000 -0.00001 -0.00001 2.16078 A42 2.13341 0.00000 0.00000 0.00000 0.00001 2.13342 A43 2.05425 -0.00000 -0.00000 -0.00001 -0.00001 2.05424 A44 2.09550 0.00000 -0.00000 0.00001 0.00000 2.09550 A45 2.00056 -0.00000 -0.00000 0.00000 -0.00000 2.00056 A46 2.08003 -0.00000 -0.00000 -0.00001 -0.00001 2.08002 A47 2.20260 0.00000 0.00001 0.00001 0.00001 2.20261 A48 2.04605 0.00000 0.00000 0.00001 0.00001 2.04606 A49 2.11344 -0.00000 -0.00001 -0.00001 -0.00002 2.11343 A50 2.12368 -0.00000 0.00001 0.00000 0.00001 2.12369 A51 2.06742 -0.00000 -0.00000 -0.00001 -0.00001 2.06741 A52 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A53 2.09281 0.00000 0.00000 0.00001 0.00001 2.09282 A54 1.93257 -0.00000 0.00000 -0.00001 -0.00001 1.93256 A55 2.13579 0.00000 0.00000 -0.00000 0.00000 2.13580 A56 2.21478 0.00000 -0.00001 0.00001 0.00001 2.21479 A57 1.92851 -0.00001 0.00001 -0.00001 -0.00001 1.92851 A58 2.10513 0.00000 0.00000 0.00002 0.00002 2.10515 A59 2.24950 0.00000 -0.00001 -0.00000 -0.00001 2.24949 A60 2.06877 -0.00000 0.00000 -0.00001 -0.00001 2.06876 A61 2.08507 0.00000 -0.00000 0.00001 0.00000 2.08508 A62 2.12934 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12291 0.00000 0.00000 0.00001 0.00001 2.12292 A64 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A65 2.07005 -0.00000 -0.00000 -0.00000 -0.00000 2.07005 A66 2.01712 -0.00001 0.00000 -0.00001 -0.00001 2.01711 A67 2.11502 0.00000 0.00000 0.00001 0.00001 2.11504 A68 2.15100 0.00000 -0.00001 0.00000 -0.00000 2.15100 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09655 -0.00000 0.00000 -0.00000 -0.00000 2.09655 A71 2.07498 -0.00000 -0.00000 0.00000 -0.00000 2.07498 A72 2.11009 -0.00000 0.00000 -0.00001 -0.00001 2.11008 A73 2.07127 -0.00000 0.00000 -0.00000 -0.00000 2.07127 A74 2.10182 0.00000 -0.00000 0.00001 0.00001 2.10183 A75 2.09335 0.00000 0.00000 0.00000 0.00001 2.09336 A76 2.10154 0.00000 -0.00000 0.00000 0.00000 2.10154 A77 2.08830 -0.00000 -0.00000 -0.00001 -0.00001 2.08829 A78 2.09456 0.00000 0.00000 0.00001 0.00002 2.09458 A79 2.10109 -0.00000 -0.00000 -0.00001 -0.00001 2.10108 A80 2.08753 -0.00000 -0.00000 -0.00001 -0.00001 2.08752 A81 2.08667 -0.00000 -0.00001 -0.00001 -0.00002 2.08666 A82 2.09713 -0.00000 0.00000 -0.00001 -0.00000 2.09713 A83 2.09938 0.00001 0.00000 0.00002 0.00002 2.09940 A84 3.14093 0.00003 -0.00003 0.00070 0.00067 3.14161 A85 3.14191 0.00000 -0.00008 0.00017 0.00009 3.14200 D1 0.00750 0.00001 0.00002 0.00005 0.00007 0.00757 D2 -3.12649 0.00000 0.00003 0.00003 0.00006 -3.12644 D3 -0.00663 -0.00001 -0.00002 -0.00005 -0.00007 -0.00670 D4 -3.13874 -0.00000 0.00004 -0.00003 0.00001 -3.13873 D5 -2.86566 -0.00000 0.00019 -0.00013 0.00007 -2.86560 D6 -0.79051 -0.00001 0.00021 -0.00013 0.00008 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-0.00528 D25 3.12733 0.00000 -0.00001 0.00003 0.00002 3.12735 D26 0.01913 -0.00001 0.00001 -0.00012 -0.00010 0.01903 D27 -3.13181 0.00000 0.00003 0.00011 0.00014 -3.13167 D28 -0.00843 0.00001 0.00000 0.00007 0.00007 -0.00836 D29 -3.14082 0.00000 -0.00001 0.00004 0.00004 -3.14078 D30 -0.93311 0.00000 0.00004 0.00010 0.00014 -0.93297 D31 1.23263 0.00000 0.00005 0.00011 0.00017 1.23280 D32 -3.00479 0.00000 0.00005 0.00010 0.00015 -3.00464 D33 -2.99253 0.00000 -0.00000 0.00012 0.00012 -2.99241 D34 -0.82679 0.00000 0.00001 0.00013 0.00015 -0.82664 D35 1.21898 0.00000 0.00001 0.00012 0.00013 1.21910 D36 1.16327 -0.00000 0.00004 0.00009 0.00013 1.16340 D37 -2.95417 -0.00000 0.00006 0.00010 0.00016 -2.95401 D38 -0.90841 -0.00000 0.00006 0.00008 0.00014 -0.90827 D39 1.28507 0.00000 -0.00007 0.00001 -0.00007 1.28500 D40 -0.80174 -0.00000 -0.00010 0.00001 -0.00009 -0.80183 D41 -2.90191 0.00000 -0.00010 0.00002 -0.00008 -2.90198 D42 -2.96008 0.00000 -0.00005 0.00001 -0.00004 -2.96012 D43 1.23629 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0.00009 0.00006 0.00016 1.05644 D62 -1.03882 0.00000 0.00010 0.00005 0.00015 -1.03867 D63 1.78431 -0.00000 0.00019 0.00009 0.00028 1.78458 D64 -1.34879 -0.00000 0.00020 0.00006 0.00027 -1.34852 D65 -2.32886 0.00000 0.00019 0.00011 0.00030 -2.32856 D66 0.82123 0.00000 0.00020 0.00009 0.00029 0.82152 D67 -0.24370 0.00000 0.00018 0.00010 0.00028 -0.24342 D68 2.90639 -0.00000 0.00019 0.00008 0.00027 2.90667 D69 0.00148 0.00000 -0.00004 0.00002 -0.00002 0.00147 D70 3.13015 -0.00000 -0.00004 0.00001 -0.00003 3.13012 D71 -3.13240 0.00000 0.00001 -0.00001 -0.00001 -3.13240 D72 -0.00373 -0.00000 0.00000 -0.00002 -0.00002 -0.00375 D73 -3.13308 -0.00000 0.00004 -0.00002 0.00001 -3.13307 D74 0.01526 -0.00000 0.00004 -0.00003 0.00001 0.01527 D75 0.00095 0.00000 -0.00001 0.00001 0.00000 0.00095 D76 -3.13390 -0.00000 -0.00001 0.00001 -0.00000 -3.13390 D77 3.13284 -0.00000 -0.00001 0.00001 0.00001 3.13285 D78 -0.00626 -0.00000 -0.00001 0.00000 -0.00000 -0.00626 D79 0.00395 0.00000 -0.00000 0.00002 0.00002 0.00397 D80 -3.13515 0.00000 -0.00000 0.00001 0.00001 -3.13514 D81 0.00138 0.00000 0.00001 0.00000 0.00001 0.00139 D82 -3.14068 -0.00000 -0.00001 -0.00000 -0.00001 -3.14069 D83 3.13607 0.00000 0.00001 0.00001 0.00001 3.13608 D84 -0.00599 0.00000 -0.00000 0.00000 -0.00000 -0.00599 D85 0.00488 0.00000 0.00001 0.00005 0.00005 0.00493 D86 3.13598 0.00000 -0.00006 0.00003 -0.00003 3.13595 D87 -3.13470 0.00000 0.00003 0.00004 0.00007 -3.13463 D88 -0.00360 -0.00000 -0.00003 0.00002 -0.00001 -0.00361 D89 -3.11501 -0.00000 -0.00034 0.00006 -0.00028 -3.11529 D90 0.02643 -0.00000 -0.00034 0.00006 -0.00028 0.02614 D91 0.02448 0.00000 -0.00036 0.00007 -0.00030 0.02419 D92 -3.11726 0.00000 -0.00037 0.00007 -0.00030 -3.11756 D93 3.14084 0.00000 0.00000 0.00000 0.00001 3.14085 D94 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D95 -0.00326 0.00000 0.00000 0.00001 0.00002 -0.00324 D96 3.13772 -0.00000 0.00000 0.00001 0.00001 3.13773 D97 3.13980 -0.00000 -0.00000 -0.00002 -0.00002 3.13978 D98 -0.00117 -0.00000 -0.00001 -0.00001 -0.00001 -0.00118 D99 -0.00133 -0.00000 0.00001 -0.00001 -0.00000 -0.00134 D100 3.14088 0.00000 0.00001 -0.00000 0.00001 3.14089 D101 3.14129 -0.00000 -0.00003 -0.00000 -0.00003 3.14126 D102 0.00203 -0.00000 -0.00005 0.00001 -0.00005 0.00198 D103 -0.00015 -0.00000 -0.00002 -0.00000 -0.00002 -0.00018 D104 -3.13941 -0.00000 -0.00005 0.00001 -0.00005 -3.13946 D105 -3.14088 -0.00000 0.00002 0.00000 0.00002 -3.14086 D106 0.00197 0.00000 0.00002 0.00001 0.00002 0.00200 D107 0.00056 0.00000 0.00002 0.00000 0.00002 0.00058 D108 -3.13977 0.00000 0.00002 0.00000 0.00002 -3.13975 D109 -0.00043 0.00000 0.00001 0.00000 0.00001 -0.00042 D110 -3.14077 0.00000 -0.00000 0.00000 -0.00000 -3.14077 D111 3.13886 0.00000 0.00004 -0.00001 0.00003 3.13889 D112 -0.00148 0.00000 0.00003 -0.00001 0.00002 -0.00147 D113 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D114 3.14148 -0.00000 -0.00001 -0.00000 -0.00001 3.14148 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00140 -0.00000 -0.00000 -0.00000 -0.00001 -0.00140 D117 0.00061 -0.00000 0.00001 -0.00000 0.00001 0.00061 D118 -3.14056 -0.00000 0.00000 -0.00001 -0.00000 -3.14056 D119 3.14096 0.00000 0.00002 -0.00000 0.00002 3.14098 D120 -0.00021 -0.00000 0.00002 -0.00000 0.00001 -0.00020 D121 -0.00021 -0.00000 -0.00001 0.00000 -0.00001 -0.00022 D122 3.14096 0.00000 -0.00001 0.00001 -0.00000 3.14096 D123 3.14111 0.00000 -0.00001 0.00000 -0.00001 3.14111 D124 -0.00090 0.00000 -0.00000 0.00001 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001360 0.000006 NO RMS Displacement 0.000335 0.000004 NO Predicted change in Energy=-1.618875D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749566 -1.472904 2.591702 2 9 0 -3.556652 -1.012810 1.734226 3 9 0 -6.955652 -0.992323 -1.493621 4 8 0 -0.810264 0.377242 -1.213977 5 7 0 -2.235631 1.998394 0.849157 6 7 0 1.595740 -1.030354 0.201478 7 7 0 -2.017550 2.782808 -0.241105 8 7 0 -3.912159 3.418680 0.836019 9 7 0 8.778096 0.623525 -1.725326 10 6 0 -1.520862 -0.153395 -0.117409 11 6 0 -0.845155 -1.510858 0.243421 12 6 0 -1.409911 0.829634 1.070559 13 6 0 -2.986921 -0.390545 -0.483440 14 6 0 -0.756630 -2.417735 -0.979176 15 6 0 0.511509 -1.321276 0.856836 16 6 0 -3.938675 -0.807732 0.446757 17 6 0 -3.444562 -0.186375 -1.786963 18 6 0 2.682316 -0.902065 1.038040 19 6 0 -5.273537 -1.016390 0.142595 20 6 0 -4.773534 -0.384391 -2.146223 21 6 0 -3.372446 2.383439 1.460023 22 6 0 2.406637 -1.104612 2.371493 23 6 0 -5.667526 -0.797043 -1.169683 24 6 0 3.989662 -0.576455 0.465102 25 6 0 -3.051792 3.614735 -0.192338 26 6 0 5.137317 -0.464228 1.265963 27 6 0 4.112254 -0.369149 -0.917641 28 6 0 6.366381 -0.156253 0.710306 29 6 0 5.337425 -0.060903 -1.484613 30 6 0 6.477999 0.048501 -0.674581 31 6 0 7.741185 0.364512 -1.251619 32 1 0 -1.489324 -1.977619 0.997885 33 1 0 -0.366741 1.145152 1.165609 34 1 0 -1.728390 0.376122 2.010282 35 1 0 -0.107727 -1.970308 -1.733223 36 1 0 -1.745609 -2.573581 -1.417861 37 1 0 -0.345411 -3.391338 -0.703559 38 1 0 -1.053627 1.317954 -1.280635 39 1 0 -2.721972 0.131389 -2.531137 40 1 0 -5.976759 -1.335168 0.901692 41 1 0 -5.117998 -0.223808 -3.161081 42 1 0 -3.750720 1.888965 2.344423 43 1 0 3.078978 -1.066134 3.216779 44 1 0 -3.176845 4.395974 -0.928830 45 1 0 5.071047 -0.621571 2.338336 46 1 0 3.226061 -0.453854 -1.537180 47 1 0 7.247352 -0.072604 1.337944 48 1 0 5.422654 0.097573 -2.554626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414801 0.000000 3 F 8.734484 4.687496 0.000000 4 O 4.509912 4.262253 6.302358 0.000000 5 N 4.898753 3.405260 6.059009 2.986022 0.000000 6 N 2.573914 5.375572 8.717862 3.126291 4.926684 7 N 5.813159 4.547250 6.340762 2.861952 1.360711 8 N 6.981525 4.535556 5.843546 4.803601 2.197300 9 N 9.353558 12.914802 15.818201 9.605143 11.393876 10 C 3.772961 2.882983 5.668748 1.410315 2.464821 11 C 2.838838 3.134130 6.373725 2.385403 3.822983 12 C 3.504126 2.905779 6.375719 2.404858 1.448045 13 C 4.958764 2.372731 4.139255 2.420955 2.836773 14 C 3.989048 4.144453 6.381561 2.805335 5.003243 15 C 1.757676 4.173117 7.835264 2.986689 4.308950 16 C 5.198350 1.358519 3.591838 3.734857 3.307057 17 C 6.198272 3.618609 3.614326 2.754180 3.630959 18 C 2.544650 6.278667 9.965334 4.348140 5.712665 19 C 6.517998 2.341153 2.346762 4.868604 4.337860 20 C 7.357814 4.115046 2.357353 4.142062 4.592485 21 C 5.757001 3.412276 5.741006 4.211874 1.346760 22 C 1.711729 5.997946 10.129372 5.039836 5.787643 23 C 7.468860 3.596530 1.342513 4.997390 4.864986 24 C 3.977973 7.664720 11.126969 5.173793 6.747712 25 C 6.934355 5.037927 6.177252 4.068114 2.088872 26 C 4.693333 8.723837 12.415076 6.498607 7.784511 27 C 4.984119 8.139953 11.100390 4.987594 7.001606 28 C 6.068100 10.012427 13.528964 7.449276 8.868844 29 C 6.297503 9.506402 12.328316 6.169221 8.187696 30 C 6.767439 10.374149 13.498782 7.315585 9.058212 31 C 8.187183 11.766624 14.761321 8.551541 10.325682 32 H 2.794211 2.397270 6.087624 3.301337 4.048182 33 H 3.183411 3.893027 7.419841 2.539454 2.078681 34 H 3.145983 2.312549 6.440051 3.352433 2.058464 35 H 4.437042 4.983482 6.921557 2.504829 5.191075 36 H 4.849122 3.956203 5.445243 3.102224 5.126641 37 H 3.967128 4.681054 7.076353 3.831294 5.918874 38 H 5.102489 4.559275 6.341659 0.973965 2.529060 39 H 6.392872 4.494353 4.501468 2.334519 3.892123 40 H 6.936754 2.579524 2.610230 5.839613 5.011131 41 H 8.311622 5.198496 2.597693 4.765401 5.415554 42 H 5.622801 2.971582 5.770961 4.857346 2.131500 43 H 2.445883 6.799441 11.085447 6.069690 6.575869 44 H 7.890158 6.040784 6.605461 4.672497 3.129778 45 H 4.411821 8.657668 12.627860 6.943081 7.903760 46 H 4.921297 7.551141 10.196035 4.133654 6.445014 47 H 6.764169 10.852076 14.511684 8.464032 9.718793 48 H 7.126629 10.012749 12.471410 6.381600 8.593497 6 7 8 9 10 6 N 0.000000 7 N 5.271807 0.000000 8 N 7.108692 2.270258 0.000000 9 N 7.618013 11.109068 13.244468 0.000000 10 C 3.253299 2.980484 4.403073 10.452633 0.000000 11 C 2.488094 4.477147 5.835926 10.051791 1.558681 12 C 3.639889 2.429934 3.608243 10.566690 1.545938 13 C 4.677527 3.326947 4.136089 11.873763 1.529558 14 C 2.975301 5.401881 6.878665 10.035786 2.540458 15 C 1.299880 4.944200 6.483552 8.876163 2.538431 16 C 5.544319 4.129873 4.244383 12.980088 2.567540 17 C 5.483689 3.638969 4.482757 12.249617 2.547375 18 C 1.377295 6.107637 7.886491 6.864558 4.422926 19 C 6.869544 5.018225 4.690846 14.269787 3.859396 20 C 6.818843 4.610431 4.909083 13.595577 3.840484 21 C 6.157986 2.211124 1.323780 12.683824 3.514567 22 C 2.317765 6.442914 7.921176 7.769548 4.746019 23 C 7.395238 5.196144 4.987633 14.525933 4.326244 24 C 2.450792 6.918813 8.862136 5.400651 5.557353 25 C 6.582667 1.328208 1.355060 12.298115 4.067943 26 C 3.741176 8.000414 9.856716 4.835937 6.807473 27 C 2.832395 6.925824 9.045119 4.838164 5.693761 28 C 4.876676 8.934963 10.883213 3.515213 7.930556 29 C 4.216983 7.983024 10.151238 3.516333 6.993847 30 C 5.076205 8.935250 11.027030 2.593292 8.020784 31 C 6.467120 10.104564 12.226472 1.169046 9.345597 32 H 3.324033 4.947300 5.917463 10.936257 2.138380 33 H 3.084430 2.717706 4.224635 9.605084 2.159711 34 H 4.037300 3.308246 3.924908 11.153574 2.202391 35 H 2.743789 5.335350 7.079259 9.256666 2.812291 36 H 4.020998 5.490866 6.758780 11.002926 2.756626 37 H 3.187696 6.413267 7.840175 10.020055 3.494214 38 H 3.838015 2.038521 4.130918 9.866243 1.932943 39 H 5.240178 3.573581 4.853923 11.538764 2.711060 40 H 7.610910 5.825723 5.183239 15.114345 4.721247 41 H 7.551927 5.213327 5.540630 13.995741 4.712566 42 H 6.457498 3.238485 2.154384 13.233874 3.899246 43 H 3.360553 7.262639 8.640462 7.730413 5.753993 44 H 7.314384 2.102198 2.147204 12.561305 4.908915 45 H 4.100125 8.275961 9.963863 5.639666 7.050045 46 H 2.452189 6.296923 8.460660 5.658731 4.963799 47 H 5.843762 9.822688 11.703661 3.494480 8.888541 48 H 4.849082 8.241329 10.472104 3.496191 7.363112 11 12 13 14 15 11 C 0.000000 12 C 2.545783 0.000000 13 C 2.524003 2.527985 0.000000 14 C 1.524797 3.895329 3.054415 0.000000 15 C 1.500918 2.892048 3.860261 2.486230 0.000000 16 C 3.178930 3.076482 1.394685 3.840677 4.498447 17 C 3.554382 3.652056 1.396529 3.585591 4.891643 18 C 3.666756 4.443664 5.892096 4.265298 2.218327 19 C 4.457043 4.381384 2.451981 4.860513 5.836939 20 C 4.734077 4.809938 2.440670 4.651021 6.150430 21 C 4.799258 2.533286 3.408910 5.986940 5.401282 22 C 3.907413 4.472111 6.144185 4.791402 2.435701 23 C 5.075594 5.078587 2.796750 5.174923 6.523961 24 C 4.929270 5.612401 7.043224 5.291837 3.578514 25 C 5.597396 3.470947 4.016368 6.502121 6.177546 26 C 6.158815 6.676710 8.310782 6.602686 4.722290 27 C 5.217995 5.990353 7.112474 5.282663 4.125613 28 C 7.352495 7.846812 9.432083 7.661980 5.971455 29 C 6.581243 7.269698 8.390814 6.553445 5.510026 30 C 7.543402 8.116329 9.477025 7.649507 6.310351 31 C 8.915010 9.452587 10.782045 8.945837 7.717233 32 H 1.096374 2.809315 2.637409 2.153906 2.110453 33 H 2.851964 1.093978 3.455874 4.176874 2.636272 34 H 2.731776 1.090954 2.896607 4.205570 3.037885 35 H 2.159170 4.170917 3.513883 1.090804 2.741003 36 H 2.167961 4.229278 2.679486 1.093074 3.440508 37 H 2.163959 4.700772 4.003847 1.092232 2.730257 38 H 3.219998 2.427655 2.700392 3.759582 3.739514 39 H 3.730628 3.896314 2.129713 3.573399 4.903467 40 H 5.176635 5.056776 3.427832 5.653261 6.488438 41 H 5.612870 5.724196 3.426230 5.347481 7.002816 42 H 4.941186 2.867804 3.711652 6.209553 5.539419 43 H 4.943426 5.324502 7.137449 5.843352 3.496617 44 H 6.457680 4.454032 4.810947 7.230948 7.034167 45 H 6.338844 6.761366 8.540881 6.942184 4.844979 46 H 4.567559 5.471734 6.302025 4.475492 3.721898 47 H 8.291877 8.708257 10.399946 8.656352 6.867476 48 H 7.049932 7.769287 8.674620 6.855098 6.145775 16 17 18 19 20 16 C 0.000000 17 C 2.370599 0.000000 18 C 6.648009 6.784651 0.000000 19 C 1.384887 2.785187 8.006902 0.000000 20 C 2.756766 1.390843 8.123867 2.426544 0.000000 21 C 3.395717 4.141505 6.901647 4.112008 4.756989 22 C 6.637449 7.236881 1.376634 7.997552 8.513714 23 C 2.366837 2.386528 8.637414 1.387592 1.386772 24 C 7.931730 7.777638 1.464047 9.279246 9.146010 25 C 4.555570 4.140717 7.402385 5.147392 4.772323 26 C 9.119360 9.112970 2.504133 10.485835 10.482097 27 C 8.177493 7.608850 2.480608 9.467634 8.970333 28 C 10.328991 10.123827 3.773060 11.685453 11.502587 29 C 9.504419 8.788087 3.757784 10.777443 10.137744 30 C 10.511785 9.987481 4.271283 11.827949 11.355620 31 C 11.860766 11.212093 5.695518 13.161828 12.568984 32 H 2.769783 3.845372 4.308248 3.996968 4.817658 33 H 4.133910 4.468067 3.674795 5.458522 5.720800 34 H 2.954908 4.204845 4.693968 4.242101 5.208438 35 H 4.558515 3.784148 4.074970 5.578015 4.945246 36 H 3.377064 2.953206 5.332160 4.160065 3.806756 37 H 4.572723 4.588060 4.289146 5.535592 5.543580 38 H 3.978181 2.869834 4.925648 5.028159 4.181498 39 H 3.351144 1.084853 6.558458 3.869977 2.150138 40 H 2.153820 3.867895 8.670971 1.082760 3.411967 41 H 3.840347 2.165638 8.884680 3.400978 1.083687 42 H 3.302823 4.633478 7.133052 3.950710 5.136166 43 H 7.548990 8.268494 2.220622 8.900427 9.533547 44 H 5.436100 4.669689 8.140489 5.902352 5.184916 45 H 9.208030 9.472228 2.734133 10.582419 10.820504 46 H 7.442760 6.680655 2.669890 8.682238 8.023046 47 H 11.245525 11.139795 4.649463 12.613178 12.519518 48 H 9.872302 8.904912 4.627740 11.087128 10.215739 21 22 23 24 25 21 C 0.000000 22 C 6.811393 0.000000 23 C 4.722098 8.821940 0.000000 24 C 7.996966 2.533623 9.797063 0.000000 25 C 2.085475 7.657671 5.221211 8.220728 0.000000 26 C 8.975686 3.014781 11.080965 1.403954 9.264238 27 C 8.321704 3.777359 9.792381 1.403562 8.229275 28 C 10.092416 4.397556 12.196716 2.426003 10.185141 29 C 9.513545 4.954635 11.034040 2.425624 9.249825 30 C 10.346000 5.213850 12.184984 2.807360 10.186633 31 C 11.616448 6.613825 13.459178 4.231605 11.321413 32 H 4.772688 4.222256 4.852781 5.680352 5.927255 33 H 3.264091 3.769247 6.109339 4.736337 3.892603 34 H 2.652363 4.406982 5.196661 5.999258 4.134192 35 H 6.309542 4.890823 5.710122 4.854282 6.498812 36 H 5.958260 5.810182 4.312669 6.358254 6.442303 37 H 6.869649 4.717926 5.939069 5.299263 7.528008 38 H 3.744781 5.583932 5.076769 5.663139 3.232995 39 H 4.628628 7.201813 3.375179 7.384072 4.208617 40 H 4.574082 8.514388 2.162359 10.004789 5.852681 41 H 5.585632 9.381115 2.143886 9.809333 5.274187 42 H 1.081555 6.846553 4.820552 8.338085 3.146735 43 H 7.523737 1.080755 9.788503 2.939533 8.433206 44 H 3.129725 8.504344 5.764454 8.833285 1.080923 45 H 9.005226 2.708045 11.298404 2.163431 9.504269 46 H 7.782913 4.046316 8.907790 2.146451 7.600885 47 H 10.900787 5.056263 13.176004 3.410024 11.045842 48 H 9.934604 5.899852 11.212069 3.409771 9.474549 26 27 28 29 30 26 C 0.000000 27 C 2.414109 0.000000 28 C 1.383547 2.788660 0.000000 29 C 2.787182 1.384744 2.426007 0.000000 30 C 2.413717 2.414593 1.404384 1.403221 0.000000 31 C 3.715530 3.717384 2.451618 2.452209 1.424246 32 H 6.802543 6.134663 8.069211 7.512729 8.389311 33 H 5.735402 5.166666 6.872837 6.404355 7.172127 34 H 6.956877 6.575811 8.215758 7.895000 8.640639 35 H 6.226868 4.586624 7.153719 5.775579 6.969081 36 H 7.682900 6.278877 8.727940 7.515808 8.663458 37 H 6.519762 5.389827 7.583728 6.632983 7.641482 38 H 6.927419 5.446505 7.822637 6.541285 7.661867 39 H 8.748780 7.039926 9.653385 8.129334 9.385794 40 H 11.154099 10.297153 12.400789 11.633098 12.630129 41 H 11.172645 9.500089 12.119536 10.590229 11.862713 42 H 9.257311 8.807186 10.450311 10.052756 10.822587 43 H 2.899092 4.318203 4.232884 5.311700 5.285682 44 H 9.877448 8.708473 10.699659 9.626290 10.591562 45 H 1.085879 3.403585 2.131876 3.873016 3.392076 46 H 3.392731 1.084593 3.873160 2.148263 3.401696 47 H 2.147277 3.873557 1.084914 3.408047 2.157968 48 H 3.872200 2.148184 3.408053 1.085037 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785098 0.000000 33 H 8.496521 3.322652 0.000000 34 H 10.015637 2.573363 1.777348 0.000000 35 H 8.202972 3.060688 4.263380 4.705966 0.000000 36 H 9.932738 2.501336 4.733346 4.522523 1.773710 37 H 8.933074 2.490391 4.906525 4.844721 1.770883 38 H 8.846390 4.030172 2.546720 3.488909 3.451410 39 H 10.543679 4.292008 4.498972 4.655275 3.447909 40 H 13.989555 4.534211 6.139539 4.712338 6.464652 41 H 13.013483 5.791384 6.570291 6.212274 5.494712 42 H 12.137519 4.677344 3.659805 2.547580 6.692727 43 H 6.614341 5.159814 4.579309 5.162027 5.956101 44 H 11.643035 6.868963 4.780293 5.186098 7.113093 45 H 4.581461 6.831847 5.836621 6.880069 6.724313 46 H 4.597567 5.566261 4.771804 6.149791 3.667725 47 H 2.672223 8.948420 7.712785 9.012066 8.193322 48 H 2.672951 8.043767 6.960939 8.488427 5.961203 36 37 38 39 40 36 H 0.000000 37 H 1.771866 0.000000 38 H 3.954960 4.797084 0.000000 39 H 3.083752 4.625764 2.398971 0.000000 40 H 4.981629 6.206186 6.003235 4.952650 0.000000 41 H 4.464667 6.232997 4.736265 2.502785 4.298688 42 H 6.171675 6.983404 4.554274 5.283794 4.175135 43 H 6.857764 5.701058 6.556603 8.253704 9.350849 44 H 7.131780 8.289150 3.755800 4.578317 6.635987 45 H 8.024099 6.801672 7.373625 9.220079 11.163655 46 H 5.406013 4.698845 4.639057 6.058841 9.561208 47 H 9.732558 8.534154 8.814583 10.695739 13.291407 48 H 7.733776 6.990674 6.712273 8.144730 11.997729 41 42 43 44 45 41 H 0.000000 42 H 6.053414 0.000000 43 H 10.420030 7.492557 0.000000 44 H 5.485745 4.162765 9.282028 0.000000 45 H 11.585268 9.172045 2.222079 10.192049 0.000000 46 H 8.503722 8.320524 4.795482 8.055317 4.295548 47 H 13.159254 11.216878 4.678939 11.565914 2.457327 48 H 10.562974 10.552751 6.336887 9.750429 4.958011 46 47 48 46 H 0.000000 47 H 4.958072 0.000000 48 H 2.482799 4.302392 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2934018 0.0607899 0.0595252 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2997306336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000007 -0.000016 0.000007 Rot= 1.000000 -0.000014 -0.000002 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3286. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 2619 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3286. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1626 1463. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192553 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003572 -0.000007612 -0.000013099 2 9 -0.000000308 -0.000002260 -0.000003869 3 9 0.000002328 0.000002874 -0.000002387 4 8 0.000010157 0.000003173 0.000000271 5 7 -0.000000222 0.000001661 -0.000000312 6 7 0.000002716 0.000000170 -0.000003199 7 7 0.000002128 -0.000004180 0.000002239 8 7 0.000004453 -0.000000696 0.000000315 9 7 0.000005929 0.000003373 0.000018701 10 6 -0.000000977 -0.000005507 0.000004166 11 6 -0.000006826 0.000003850 -0.000014207 12 6 -0.000000077 -0.000000122 0.000008415 13 6 -0.000003393 0.000001378 -0.000006484 14 6 0.000001004 -0.000002753 -0.000005195 15 6 -0.000001338 0.000000118 0.000015094 16 6 -0.000003998 -0.000004337 -0.000000370 17 6 0.000001883 0.000002401 -0.000001842 18 6 -0.000005559 -0.000005183 -0.000001010 19 6 0.000004216 0.000000243 -0.000000771 20 6 -0.000002977 0.000002352 -0.000000527 21 6 -0.000001479 -0.000005059 0.000007760 22 6 0.000004504 -0.000000403 0.000001905 23 6 -0.000000632 0.000002327 -0.000009118 24 6 0.000003586 -0.000001316 0.000002868 25 6 -0.000006705 0.000004461 0.000011899 26 6 0.000001194 -0.000001974 0.000002104 27 6 0.000001648 0.000002454 -0.000003785 28 6 -0.000006507 -0.000002620 0.000004935 29 6 0.000002080 0.000003478 0.000002173 30 6 0.000008881 0.000001888 0.000016524 31 6 -0.000013397 0.000001941 -0.000026425 32 1 -0.000001970 -0.000000294 -0.000002260 33 1 0.000001328 -0.000004365 0.000000851 34 1 0.000000418 0.000000172 0.000000979 35 1 0.000001378 0.000004376 -0.000003141 36 1 0.000001758 0.000002304 -0.000005121 37 1 0.000000162 0.000002091 -0.000005876 38 1 -0.000004329 0.000001460 0.000000158 39 1 0.000001857 0.000005312 0.000000549 40 1 -0.000001253 -0.000001746 -0.000004695 41 1 0.000001790 0.000005407 -0.000002466 42 1 -0.000000975 -0.000006319 0.000001261 43 1 -0.000000569 -0.000005027 -0.000000945 44 1 0.000000894 0.000001253 0.000006722 45 1 -0.000001573 -0.000004287 0.000001487 46 1 0.000001478 0.000003019 0.000001303 47 1 -0.000000207 -0.000002273 0.000003153 48 1 0.000001073 0.000004794 0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026425 RMS 0.000005234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033144 RMS 0.000002871 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= -3.67D-09 DEPred=-1.62D-08 R= 2.27D-01 Trust test= 2.27D-01 RLast= 1.38D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00049 0.00242 0.00476 0.00515 0.00730 Eigenvalues --- 0.00976 0.01102 0.01301 0.01500 0.01549 Eigenvalues --- 0.01707 0.01801 0.01852 0.02028 0.02041 Eigenvalues --- 0.02099 0.02119 0.02126 0.02141 0.02164 Eigenvalues --- 0.02170 0.02172 0.02201 0.02207 0.02213 Eigenvalues --- 0.02234 0.02242 0.02259 0.02266 0.02273 Eigenvalues --- 0.02338 0.02363 0.02453 0.02607 0.03079 Eigenvalues --- 0.03913 0.04032 0.04899 0.04966 0.05411 Eigenvalues --- 0.05636 0.05681 0.05726 0.05892 0.06433 Eigenvalues --- 0.06823 0.07852 0.08221 0.09387 0.12611 Eigenvalues --- 0.14678 0.15899 0.15971 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16012 Eigenvalues --- 0.16027 0.16048 0.16145 0.16325 0.17035 Eigenvalues --- 0.17500 0.19098 0.20549 0.21948 0.22182 Eigenvalues --- 0.22669 0.23071 0.23579 0.23867 0.23896 Eigenvalues --- 0.24185 0.24308 0.24674 0.24939 0.25000 Eigenvalues --- 0.25022 0.25321 0.25765 0.26010 0.27139 Eigenvalues --- 0.27627 0.28128 0.29351 0.29797 0.31084 Eigenvalues --- 0.32358 0.32932 0.33369 0.33789 0.34328 Eigenvalues --- 0.34357 0.34521 0.34578 0.34877 0.35324 Eigenvalues --- 0.35348 0.35377 0.35423 0.35502 0.35571 Eigenvalues --- 0.35675 0.35784 0.35854 0.35933 0.36609 Eigenvalues --- 0.36670 0.40239 0.41430 0.42006 0.42218 Eigenvalues --- 0.42956 0.43222 0.44892 0.45256 0.45976 Eigenvalues --- 0.46410 0.46733 0.47045 0.47137 0.47515 Eigenvalues --- 0.47739 0.48158 0.48613 0.50520 0.51387 Eigenvalues --- 0.52351 0.52996 0.54297 0.55513 0.59640 Eigenvalues --- 0.61728 0.64425 1.22366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.21645469D-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: 1.00297 -0.13600 0.13303 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015651 RMS(Int)= 0.00000002 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 3.32153 -0.00001 -0.00000 -0.00003 -0.00004 3.32149 R2 3.23470 0.00000 -0.00000 0.00001 0.00001 3.23471 R3 2.56723 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 -0.00000 0.00001 0.00000 2.53699 R5 2.66511 0.00000 0.00000 0.00001 0.00001 2.66512 R6 1.84053 0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57137 -0.00000 -0.00000 0.00000 0.00000 2.57137 R8 2.73641 -0.00000 0.00000 -0.00000 -0.00000 2.73641 R9 2.54501 -0.00000 0.00001 -0.00002 -0.00001 2.54500 R10 2.45642 0.00000 0.00000 0.00000 0.00000 2.45642 R11 2.60271 -0.00000 0.00000 -0.00001 -0.00001 2.60270 R12 2.50995 0.00000 -0.00000 0.00001 0.00001 2.50996 R13 2.50158 0.00000 -0.00000 0.00001 0.00001 2.50159 R14 2.56069 -0.00000 -0.00000 -0.00001 -0.00001 2.56069 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20917 R16 2.94548 -0.00001 0.00000 -0.00003 -0.00003 2.94545 R17 2.92140 0.00001 0.00001 0.00000 0.00001 2.92141 R18 2.89045 0.00000 -0.00000 0.00002 0.00001 2.89046 R19 2.88145 0.00000 -0.00000 0.00001 0.00000 2.88145 R20 2.83632 0.00000 0.00000 0.00001 0.00001 2.83634 R21 2.07185 0.00000 -0.00000 0.00001 0.00001 2.07185 R22 2.06732 0.00000 0.00000 -0.00000 0.00000 2.06732 R23 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R24 2.63557 0.00000 0.00000 0.00001 0.00001 2.63558 R25 2.63906 -0.00000 0.00000 -0.00001 -0.00001 2.63905 R26 2.06132 0.00000 0.00000 -0.00000 0.00000 2.06132 R27 2.06561 -0.00000 -0.00000 0.00000 -0.00000 2.06561 R28 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R29 2.61706 -0.00000 -0.00000 -0.00000 -0.00000 2.61705 R30 2.62831 0.00000 -0.00000 0.00001 0.00001 2.62832 R31 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R32 2.60146 -0.00000 -0.00000 0.00000 0.00000 2.60146 R33 2.76665 0.00000 0.00000 0.00001 0.00001 2.76665 R34 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62062 -0.00000 0.00000 -0.00001 -0.00001 2.62061 R37 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 0.00000 -0.00000 0.00000 0.00000 2.04385 R39 2.04233 0.00000 -0.00000 0.00000 0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 -0.00000 -0.00000 0.00000 0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 0.00000 -0.00000 0.00000 0.00000 2.05202 R45 2.61679 -0.00000 -0.00000 0.00000 0.00000 2.61679 R46 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R47 2.65390 0.00000 0.00000 0.00000 0.00000 2.65390 R48 2.05019 0.00000 -0.00000 0.00000 0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00001 -0.00000 2.65170 R50 2.05042 0.00000 -0.00000 0.00000 0.00000 2.05043 R51 2.69143 -0.00000 -0.00000 0.00001 0.00000 2.69144 A1 1.55637 0.00000 0.00000 0.00001 0.00001 1.55638 A2 1.86578 -0.00000 -0.00001 -0.00001 -0.00002 1.86576 A3 2.09025 0.00000 0.00000 0.00002 0.00002 2.09027 A4 1.91123 0.00000 -0.00000 0.00001 0.00001 1.91125 A5 2.26888 -0.00001 -0.00000 -0.00002 -0.00002 2.26885 A6 1.95267 0.00000 -0.00000 0.00000 -0.00000 1.95267 A7 1.77916 -0.00000 -0.00000 -0.00001 -0.00001 1.77915 A8 1.78443 0.00000 0.00000 0.00001 0.00001 1.78444 A9 1.86424 0.00000 -0.00001 0.00001 -0.00000 1.86424 A10 1.89872 -0.00000 -0.00001 -0.00001 -0.00002 1.89870 A11 1.93393 -0.00000 0.00000 -0.00001 -0.00001 1.93392 A12 1.92281 -0.00000 0.00000 -0.00000 -0.00000 1.92280 A13 1.91334 -0.00000 -0.00000 -0.00000 -0.00001 1.91333 A14 1.92973 0.00001 0.00001 0.00003 0.00004 1.92977 A15 1.93641 0.00000 0.00000 0.00002 0.00002 1.93644 A16 1.95676 -0.00000 -0.00000 0.00000 -0.00000 1.95676 A17 1.84977 -0.00000 -0.00000 -0.00001 -0.00001 1.84976 A18 1.92873 -0.00000 -0.00001 -0.00000 -0.00001 1.92872 A19 1.90993 0.00000 0.00001 -0.00000 0.00001 1.90993 A20 1.87928 0.00000 0.00000 -0.00001 -0.00001 1.87927 A21 1.93352 0.00001 0.00001 0.00001 0.00002 1.93353 A22 1.90101 0.00000 0.00000 0.00001 0.00001 1.90102 A23 1.87629 -0.00000 -0.00000 -0.00001 -0.00001 1.87627 A24 1.89505 -0.00000 -0.00001 -0.00001 -0.00002 1.89503 A25 1.95696 0.00000 0.00001 0.00001 0.00002 1.95698 A26 1.90014 0.00000 -0.00000 -0.00001 -0.00001 1.90013 A27 2.14225 -0.00000 -0.00000 0.00001 0.00001 2.14226 A28 2.11156 -0.00000 0.00000 -0.00001 -0.00001 2.11155 A29 2.02934 0.00000 0.00000 0.00000 0.00000 2.02935 A30 1.92288 -0.00000 -0.00000 -0.00001 -0.00001 1.92287 A31 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A32 1.92803 -0.00000 -0.00000 0.00000 0.00000 1.92803 A33 1.89577 0.00000 0.00000 -0.00000 0.00000 1.89577 A34 1.89241 0.00000 -0.00000 0.00001 0.00000 1.89241 A35 1.89107 -0.00000 0.00000 0.00000 0.00000 1.89107 A36 1.98664 -0.00000 -0.00000 0.00000 0.00000 1.98664 A37 2.11170 0.00001 0.00001 0.00000 0.00001 2.11172 A38 2.18481 -0.00000 -0.00001 -0.00001 -0.00002 2.18480 A39 2.07754 -0.00000 -0.00000 0.00001 0.00000 2.07754 A40 2.04479 0.00000 0.00000 0.00000 0.00000 2.04480 A41 2.16078 -0.00000 0.00000 -0.00001 -0.00001 2.16077 A42 2.13342 -0.00000 -0.00000 0.00000 0.00000 2.13342 A43 2.05424 -0.00000 0.00000 -0.00001 -0.00001 2.05424 A44 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.08002 0.00000 0.00000 -0.00001 -0.00000 2.08002 A47 2.20261 -0.00000 -0.00000 0.00000 0.00000 2.20261 A48 2.04606 0.00000 -0.00000 0.00000 0.00000 2.04606 A49 2.11343 0.00000 0.00000 -0.00001 -0.00000 2.11343 A50 2.12369 -0.00000 -0.00000 0.00000 -0.00000 2.12369 A51 2.06741 -0.00000 0.00000 -0.00001 -0.00001 2.06740 A52 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A53 2.09282 0.00000 -0.00000 0.00001 0.00001 2.09283 A54 1.93256 -0.00000 -0.00000 -0.00001 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3.13992 D116 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D117 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 D118 -3.14056 0.00000 -0.00000 0.00000 0.00000 -3.14056 D119 3.14098 0.00000 -0.00000 -0.00000 -0.00001 3.14097 D120 -0.00020 0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000882 0.000006 NO RMS Displacement 0.000157 0.000004 NO Predicted change in Energy=-1.080386D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749534 -1.472964 2.591662 2 9 0 -3.556688 -1.012540 1.734290 3 9 0 -6.955688 -0.992389 -1.493557 4 8 0 -0.810304 0.377182 -1.214093 5 7 0 -2.235556 1.998425 0.849108 6 7 0 1.595719 -1.030362 0.201466 7 7 0 -2.017606 2.782831 -0.241186 8 7 0 -3.912072 3.418711 0.836181 9 7 0 8.778276 0.623574 -1.724860 10 6 0 -1.520868 -0.153407 -0.117471 11 6 0 -0.845175 -1.510858 0.243372 12 6 0 -1.409811 0.829672 1.070454 13 6 0 -2.986947 -0.390556 -0.483455 14 6 0 -0.756613 -2.417764 -0.979203 15 6 0 0.511480 -1.321270 0.856820 16 6 0 -3.938705 -0.807622 0.446796 17 6 0 -3.444580 -0.186548 -1.787001 18 6 0 2.682284 -0.902059 1.038034 19 6 0 -5.273570 -1.016285 0.142655 20 6 0 -4.773555 -0.384595 -2.146245 21 6 0 -3.372269 2.383485 1.460139 22 6 0 2.406591 -1.104551 2.371493 23 6 0 -5.667552 -0.797102 -1.169653 24 6 0 3.989635 -0.576452 0.465098 25 6 0 -3.051825 3.614785 -0.192268 26 6 0 5.137321 -0.464396 1.265937 27 6 0 4.112196 -0.368971 -0.917623 28 6 0 6.366382 -0.156411 0.710282 29 6 0 5.337368 -0.060712 -1.484587 30 6 0 6.477972 0.048525 -0.674581 31 6 0 7.741154 0.364546 -1.251627 32 1 0 -1.489364 -1.977602 0.997837 33 1 0 -0.366629 1.145187 1.165379 34 1 0 -1.728184 0.376210 2.010236 35 1 0 -0.107669 -1.970352 -1.733224 36 1 0 -1.745572 -2.573605 -1.417932 37 1 0 -0.345416 -3.391366 -0.703549 38 1 0 -1.053798 1.317851 -1.280863 39 1 0 -2.721978 0.131116 -2.531208 40 1 0 -5.976802 -1.334951 0.901791 41 1 0 -5.118007 -0.224136 -3.161126 42 1 0 -3.750461 1.888967 2.344552 43 1 0 3.078917 -1.066004 3.216788 44 1 0 -3.176972 4.396025 -0.928745 45 1 0 5.071075 -0.621900 2.338290 46 1 0 3.225979 -0.453546 -1.537143 47 1 0 7.247380 -0.072898 1.337903 48 1 0 5.422572 0.097901 -2.554583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414819 0.000000 3 F 8.734438 4.687494 0.000000 4 O 4.509979 4.262267 6.302347 0.000000 5 N 4.898755 3.405121 6.059100 2.986063 0.000000 6 N 2.573901 5.375609 8.717862 3.126329 4.926628 7 N 5.813251 4.547100 6.340771 2.862041 1.360711 8 N 6.981459 4.535293 5.843721 4.803696 2.197290 9 N 9.353531 12.914872 15.818422 9.605335 11.393859 10 C 3.772977 2.883001 5.668754 1.410321 2.464840 11 C 2.838838 3.134240 6.373704 2.385397 3.822976 12 C 3.504138 2.905771 6.375799 2.404852 1.448045 13 C 4.958754 2.372733 4.139253 2.420956 2.836819 14 C 3.989010 4.144650 6.381598 2.805313 5.003272 15 C 1.757657 4.173159 7.835243 2.986726 4.308903 16 C 5.198338 1.358517 3.591837 3.734864 3.307034 17 C 6.198238 3.618607 3.614329 2.754165 3.631105 18 C 2.544645 6.278675 9.965321 4.348184 5.712588 19 C 6.517973 2.341153 2.346759 4.868600 4.337866 20 C 7.357773 4.115049 2.357355 4.142049 4.592642 21 C 5.756892 3.412060 5.741231 4.211940 1.346754 22 C 1.711736 5.997932 10.129336 5.039878 5.787542 23 C 7.468820 3.596532 1.342515 4.997377 4.865075 24 C 3.977973 7.664726 11.126969 5.173830 6.747627 25 C 6.934392 5.037722 6.177342 4.068245 2.088870 26 C 4.693340 8.723853 12.415090 6.498696 7.784508 27 C 4.984113 8.139939 11.100379 4.987549 7.001419 28 C 6.068104 10.012436 13.528981 7.449346 8.868818 29 C 6.297498 9.506386 12.328314 6.169180 8.187512 30 C 6.767443 10.374147 13.498795 7.315604 9.058108 31 C 8.187190 11.766619 14.761334 8.551550 10.325570 32 H 2.794208 2.397402 6.087560 3.301327 4.048174 33 H 3.183523 3.893061 7.419897 2.539403 2.078685 34 H 3.145885 2.312618 6.440219 3.352432 2.058452 35 H 4.436985 4.983652 6.921648 2.504817 5.191102 36 H 4.849104 3.956459 5.445298 3.102164 5.126696 37 H 3.967064 4.681255 7.076363 3.831283 5.918888 38 H 5.102657 4.559203 6.341511 0.973964 2.529132 39 H 6.392830 4.494348 4.501476 2.334489 3.892298 40 H 6.936736 2.579526 2.610221 5.839612 5.011097 41 H 8.311569 5.198499 2.597705 4.765378 5.415743 42 H 5.622598 2.971315 5.771202 4.857363 2.131495 43 H 2.445900 6.799406 11.085399 6.069723 6.575733 44 H 7.890231 6.040572 6.605506 4.672648 3.129778 45 H 4.411828 8.657697 12.627880 6.943213 7.903837 46 H 4.921283 7.551114 10.196009 4.133527 6.444744 47 H 6.764178 10.852094 14.511712 8.464132 9.718816 48 H 7.126622 10.012723 12.471400 6.381508 8.593255 6 7 8 9 10 6 N 0.000000 7 N 5.271860 0.000000 8 N 7.108649 2.270256 0.000000 9 N 7.618094 11.109219 13.244496 0.000000 10 C 3.253289 2.980529 4.403106 10.452739 0.000000 11 C 2.488092 4.477182 5.835917 10.051893 1.558667 12 C 3.639792 2.429947 3.608229 10.566616 1.545945 13 C 4.677532 3.326966 4.136159 11.873922 1.529566 14 C 2.975286 5.401941 6.878735 10.035928 2.540469 15 C 1.299882 4.944243 6.483491 8.876227 2.538421 16 C 5.544335 4.129806 4.244317 12.980216 2.567554 17 C 5.483670 3.639096 4.483027 12.249831 2.547371 18 C 1.377291 6.107683 7.886402 6.864565 4.422913 19 C 6.869556 5.018159 4.690826 14.269938 3.859404 20 C 6.818828 4.610542 4.909394 13.595812 3.840488 21 C 6.157883 2.211130 1.323784 12.683740 3.514593 22 C 2.317765 6.442930 7.921021 7.769485 4.746003 23 C 7.395234 5.196160 4.987800 14.526132 4.326248 24 C 2.450790 6.918856 8.862055 5.400653 5.557337 25 C 6.582711 1.328212 1.355056 12.298271 4.068009 26 C 3.741171 8.000556 9.856710 4.835814 6.807497 27 C 2.832394 6.925742 9.044957 4.838293 5.693691 28 C 4.876670 8.935082 10.883196 3.515043 7.930567 29 C 4.216981 7.982946 10.151083 3.516508 6.993782 30 C 5.076204 8.935274 11.026948 2.593292 8.020760 31 C 6.467118 10.104578 12.226388 1.169045 9.345568 32 H 3.324035 4.947316 5.917418 10.936344 2.138362 33 H 3.084308 2.717725 4.224624 9.604939 2.159703 34 H 4.037131 3.308246 3.924867 11.153378 2.202410 35 H 2.743745 5.335428 7.079359 9.256811 2.812308 36 H 4.020979 5.490915 6.758890 11.003069 2.756637 37 H 3.187695 6.413324 7.840214 10.020208 3.494218 38 H 3.838144 2.038633 4.131007 9.866551 1.932935 39 H 5.240139 3.573785 4.854268 11.539002 2.711042 40 H 7.610933 5.825612 5.183118 15.114478 4.721259 41 H 7.551897 5.213481 5.541035 13.996005 4.712563 42 H 6.457318 3.238490 2.154395 13.233691 3.899223 43 H 3.360552 7.262621 8.640249 7.730281 5.753967 44 H 7.314481 2.102204 2.147203 12.561573 4.908989 45 H 4.100117 8.276188 9.963925 5.639479 7.050104 46 H 2.452188 6.296732 8.460427 5.658925 4.963678 47 H 5.843757 9.822865 11.703694 3.494171 8.888575 48 H 4.849080 8.241171 10.471897 3.496502 7.363017 11 12 13 14 15 11 C 0.000000 12 C 2.545773 0.000000 13 C 2.523993 2.528032 0.000000 14 C 1.524799 3.895331 3.054461 0.000000 15 C 1.500925 2.891980 3.860253 2.486230 0.000000 16 C 3.178969 3.076522 1.394688 3.840800 4.498455 17 C 3.554310 3.652128 1.396524 3.585531 4.891604 18 C 3.666755 4.443556 5.892092 4.265280 2.218326 19 C 4.457065 4.381439 2.451978 4.860619 5.836938 20 C 4.734016 4.810029 2.440671 4.650978 6.150395 21 C 4.799233 2.533265 3.409008 5.986990 5.401177 22 C 3.907424 4.472007 6.144165 4.791404 2.435703 23 C 5.075569 5.078664 2.796746 5.174953 6.523939 24 C 4.929267 5.612278 7.043225 5.291815 3.578515 25 C 5.597437 3.470955 4.016435 6.502224 6.177570 26 C 6.158814 6.676659 8.310810 6.602632 4.722290 27 C 5.217983 5.990139 7.112440 5.282674 4.125613 28 C 7.352489 7.846736 9.432104 7.661927 5.971453 29 C 6.581231 7.269487 8.390785 6.553450 5.510027 30 C 7.543395 8.116185 9.477026 7.649484 6.310354 31 C 8.915000 9.452437 10.782042 8.945810 7.717236 32 H 1.096378 2.809340 2.637365 2.153916 2.110458 33 H 2.851961 1.093979 3.455897 4.176834 2.636228 34 H 2.731765 1.090953 2.896706 4.205590 3.037746 35 H 2.159163 4.170890 3.513961 1.090804 2.740982 36 H 2.167966 4.229314 2.679546 1.093074 3.440512 37 H 2.163962 4.700765 4.003873 1.092231 2.730260 38 H 3.220002 2.427706 2.700292 3.759540 3.739618 39 H 3.730518 3.896375 2.129705 3.573258 4.903408 40 H 5.176683 5.056822 3.427830 5.653406 6.488452 41 H 5.612785 5.724290 3.426227 5.347388 7.002765 42 H 4.941099 2.867765 3.711711 6.209542 5.539234 43 H 4.943440 5.324380 7.137418 5.843362 3.496619 44 H 6.457740 4.454046 4.811002 7.231072 7.034229 45 H 6.338845 6.761387 8.540930 6.942106 4.844975 46 H 4.567542 5.471450 6.301958 4.475543 3.721896 47 H 8.291874 8.708222 10.399986 8.656285 6.867476 48 H 7.049916 7.769030 8.674570 6.855123 6.145774 16 17 18 19 20 16 C 0.000000 17 C 2.370600 0.000000 18 C 6.648006 6.784633 0.000000 19 C 1.384885 2.785182 8.006895 0.000000 20 C 2.756772 1.390847 8.123850 2.426543 0.000000 21 C 3.395715 4.141765 6.901492 4.112074 4.757297 22 C 6.637424 7.236850 1.376635 7.997523 8.513683 23 C 2.366839 2.386524 8.637399 1.387593 1.386767 24 C 7.931731 7.777630 1.464050 9.279246 9.146006 25 C 4.555507 4.140962 7.402400 5.147343 4.772570 26 C 9.119378 9.112994 2.504136 10.485848 10.482119 27 C 8.177473 7.608808 2.480610 9.467619 8.970303 28 C 10.329004 10.123848 3.773061 11.685464 11.502609 29 C 9.504401 8.788054 3.757785 10.777432 10.137724 30 C 10.511786 9.987481 4.271289 11.827952 11.355627 31 C 11.860764 11.212091 5.695525 13.161830 12.568990 32 H 2.769796 3.845265 4.308254 3.996959 4.817555 33 H 4.133951 4.468093 3.674685 5.458571 5.720847 34 H 2.955031 4.204964 4.693760 4.242248 5.208593 35 H 4.558647 3.784154 4.074918 5.578145 4.945271 36 H 3.377238 2.953114 5.332142 4.160222 3.806690 37 H 4.572828 4.587978 4.289141 5.535682 5.543507 38 H 3.978081 2.869709 4.925809 5.028029 4.181364 39 H 3.351143 1.084854 6.558429 3.869973 2.150145 40 H 2.153819 3.867891 8.670971 1.082760 3.411965 41 H 3.840353 2.165638 8.884653 3.400980 1.083687 42 H 3.302803 4.633688 7.132814 3.950785 5.136445 43 H 7.548949 8.268456 2.220623 8.900383 9.533508 44 H 5.436018 4.669925 8.140565 5.902264 5.185143 45 H 9.208061 9.472272 2.734132 10.582440 10.820542 46 H 7.442720 6.680574 2.669889 8.682207 8.022986 47 H 11.245550 11.139836 4.649466 12.613199 12.519558 48 H 9.872271 8.904856 4.627741 11.087107 10.215701 21 22 23 24 25 21 C 0.000000 22 C 6.811181 0.000000 23 C 4.722315 8.821905 0.000000 24 C 7.996810 2.533626 9.797059 0.000000 25 C 2.085481 7.657630 5.221308 8.220752 0.000000 26 C 8.975593 3.014787 11.080978 1.403953 9.264351 27 C 8.321478 3.777360 9.792359 1.403562 8.229195 28 C 10.092308 4.397560 12.196729 2.426000 10.185241 29 C 9.513322 4.954635 11.034025 2.425622 9.249753 30 C 10.345836 5.213857 12.184988 2.807363 10.186651 31 C 11.616280 6.613835 13.459181 4.231609 11.321426 32 H 4.772645 4.222275 4.852715 5.680358 5.927261 33 H 3.264068 3.769188 6.109390 4.736188 3.892608 34 H 2.652315 4.406759 5.196823 5.999040 4.134176 35 H 6.309602 4.890789 5.710203 4.854223 6.498950 36 H 5.958371 5.810191 4.312717 6.358225 6.442416 37 H 6.869665 4.717939 5.939074 5.299259 7.528095 38 H 3.744860 5.584087 5.076624 5.663301 3.233119 39 H 4.628919 7.201776 3.375178 7.384054 4.208965 40 H 4.574070 8.514363 2.162359 10.004793 5.852550 41 H 5.585998 9.381075 2.143887 9.809321 5.274518 42 H 1.081557 6.846252 4.820772 8.337850 3.146744 43 H 7.523470 1.080755 9.788457 2.939535 8.433116 44 H 3.129732 8.504356 5.764511 8.833379 1.080924 45 H 9.005196 2.708050 11.298428 2.163429 9.504458 46 H 7.782630 4.046312 8.907747 2.146450 7.600712 47 H 10.900721 5.056270 13.176030 3.410023 11.045997 48 H 9.934340 5.899852 11.212042 3.409770 9.474408 26 27 28 29 30 26 C 0.000000 27 C 2.414108 0.000000 28 C 1.383545 2.788657 0.000000 29 C 2.787178 1.384745 2.426001 0.000000 30 C 2.413719 2.414595 1.404385 1.403219 0.000000 31 C 3.715537 3.717384 2.451629 2.452204 1.424247 32 H 6.802545 6.134668 8.069211 7.512733 8.389316 33 H 5.735359 5.166377 6.872751 6.404069 7.171938 34 H 6.956707 6.575538 8.215568 7.894727 8.640406 35 H 6.226780 4.586599 7.153631 5.775550 6.969022 36 H 7.682847 6.278867 8.727882 7.515791 8.663419 37 H 6.519696 5.389898 7.583672 6.633046 7.641486 38 H 6.927666 5.446541 7.822862 6.541326 7.662006 39 H 8.748802 7.039864 9.653405 8.129285 9.385786 40 H 11.154111 10.297149 12.400799 11.633096 12.630137 41 H 11.172662 9.500049 12.119553 10.590201 11.862714 42 H 9.257128 8.806898 10.450116 10.052472 10.822349 43 H 2.899100 4.318202 4.232889 5.311698 5.285688 44 H 9.877641 8.708460 10.699844 9.626289 10.591661 45 H 1.085881 3.403584 2.131879 3.873013 3.392082 46 H 3.392729 1.084593 3.873157 2.148266 3.401699 47 H 2.147277 3.873555 1.084915 3.408041 2.157967 48 H 3.872198 2.148183 3.408049 1.085038 2.156552 31 32 33 34 35 31 C 0.000000 32 H 9.785101 0.000000 33 H 8.496321 3.322712 0.000000 34 H 10.015401 2.573406 1.777341 0.000000 35 H 8.202909 3.060690 4.263279 4.705945 0.000000 36 H 9.932692 2.501360 4.733328 4.522615 1.773711 37 H 8.933078 2.490394 4.906492 4.844720 1.770885 38 H 8.846515 4.030161 2.546785 3.488956 3.451387 39 H 10.543669 4.291875 4.498974 4.655364 3.447834 40 H 13.989561 4.534239 6.139593 4.712481 6.464809 41 H 13.013484 5.791258 6.570333 6.212430 5.494694 42 H 12.137281 4.677238 3.659778 2.547510 6.692723 43 H 6.614353 5.159840 4.579240 5.161780 5.956072 44 H 11.643133 6.868978 4.780306 5.186088 7.113266 45 H 4.581473 6.831845 5.836690 6.879955 6.724206 46 H 4.597565 5.566267 4.771416 6.149482 3.667745 47 H 2.672234 8.948421 7.712758 9.011908 8.193223 48 H 2.672942 8.043771 6.960587 8.488129 5.961197 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954842 4.797064 0.000000 39 H 3.083549 4.625610 2.398860 0.000000 40 H 4.981835 6.206325 6.003108 4.952647 0.000000 41 H 4.464533 6.232870 4.736128 2.502789 4.298689 42 H 6.171743 6.983350 4.554317 5.284019 4.175141 43 H 6.857783 5.701088 6.556750 8.253662 9.350807 44 H 7.131897 8.289263 3.755929 4.578684 6.635812 45 H 8.024029 6.801552 7.373939 9.220126 11.163672 46 H 5.406031 4.698992 4.638967 6.058728 9.561195 47 H 9.732489 8.534067 8.814856 10.695782 13.291425 48 H 7.733770 6.990779 6.712228 8.144651 11.997721 41 42 43 44 45 41 H 0.000000 42 H 6.053749 0.000000 43 H 10.419985 7.492200 0.000000 44 H 5.486075 4.162776 9.281991 0.000000 45 H 11.585301 9.171914 2.222090 10.192319 0.000000 46 H 8.503649 8.320195 4.795476 8.055201 4.295545 47 H 13.159291 11.216719 4.678948 11.566161 2.457332 48 H 10.562926 10.552439 6.336885 9.750352 4.958010 46 47 48 46 H 0.000000 47 H 4.958070 0.000000 48 H 2.482800 4.302388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2934029 0.0607897 0.0595252 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2969193559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000006 0.000011 0.000021 Rot= 1.000000 -0.000001 0.000002 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.22D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1460 486. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192553 A.U. after 6 cycles NFock= 6 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 -0.000002698 0.000001765 -0.000005175 2 9 0.000001512 -0.000003171 -0.000003922 3 9 0.000004143 0.000002824 -0.000002942 4 8 0.000006930 0.000004578 0.000001513 5 7 0.000005483 -0.000001771 -0.000001428 6 7 0.000001334 0.000003263 -0.000004792 7 7 0.000003124 -0.000002777 0.000005154 8 7 0.000005428 0.000005103 0.000008897 9 7 0.000000912 0.000003596 0.000001249 10 6 -0.000003759 -0.000000812 0.000000434 11 6 -0.000003928 -0.000002380 -0.000008183 12 6 -0.000001145 -0.000001050 0.000006353 13 6 0.000000813 0.000001622 -0.000000288 14 6 -0.000000199 0.000000232 -0.000004836 15 6 0.000000141 -0.000007987 0.000007658 16 6 -0.000003205 -0.000001128 -0.000002196 17 6 -0.000000936 0.000002787 -0.000005292 18 6 -0.000003783 -0.000000277 0.000000225 19 6 0.000004289 -0.000000774 -0.000000409 20 6 0.000001693 0.000003921 -0.000001240 21 6 -0.000010402 -0.000006238 -0.000000205 22 6 0.000003043 -0.000008720 -0.000001292 23 6 -0.000004663 0.000001579 -0.000006768 24 6 0.000001051 -0.000000014 0.000002450 25 6 -0.000008025 -0.000003405 0.000007795 26 6 0.000000197 -0.000002401 0.000002569 27 6 0.000001189 0.000002349 -0.000003425 28 6 0.000001187 -0.000001313 0.000005610 29 6 -0.000001122 0.000002259 0.000001822 30 6 -0.000000739 0.000001835 -0.000002724 31 6 -0.000000502 0.000001549 0.000011422 32 1 -0.000000685 -0.000000007 -0.000003501 33 1 0.000000928 -0.000004175 0.000000519 34 1 -0.000000264 -0.000001797 0.000001061 35 1 0.000001270 0.000003596 -0.000003451 36 1 0.000001472 0.000002316 -0.000005033 37 1 0.000000211 0.000002129 -0.000005476 38 1 -0.000001406 0.000002116 0.000000908 39 1 0.000000710 0.000004630 0.000000057 40 1 -0.000001271 -0.000001673 -0.000004821 41 1 0.000001202 0.000005404 -0.000002645 42 1 0.000000201 -0.000002944 0.000001445 43 1 -0.000001190 -0.000006734 -0.000000619 44 1 0.000001043 0.000000777 0.000007275 45 1 -0.000000705 -0.000003980 0.000000220 46 1 0.000001171 0.000002955 0.000001067 47 1 -0.000000710 -0.000002347 0.000002860 48 1 0.000000660 0.000004690 0.000002100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011422 RMS 0.000003641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006469 RMS 0.000001534 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= -9.08D-09 DEPred=-1.08D-08 R= 8.40D-01 Trust test= 8.40D-01 RLast= 8.43D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00068 0.00262 0.00480 0.00514 0.00662 Eigenvalues --- 0.00976 0.01087 0.01301 0.01497 0.01509 Eigenvalues --- 0.01609 0.01802 0.01860 0.02029 0.02041 Eigenvalues --- 0.02113 0.02122 0.02126 0.02158 0.02165 Eigenvalues --- 0.02171 0.02173 0.02200 0.02207 0.02213 Eigenvalues --- 0.02233 0.02243 0.02258 0.02267 0.02273 Eigenvalues --- 0.02346 0.02407 0.02468 0.02793 0.03503 Eigenvalues --- 0.03906 0.04691 0.04915 0.05166 0.05480 Eigenvalues --- 0.05633 0.05690 0.05862 0.05932 0.06458 Eigenvalues --- 0.07030 0.08207 0.08394 0.09410 0.12519 Eigenvalues --- 0.14647 0.15849 0.15953 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16013 Eigenvalues --- 0.16047 0.16082 0.16144 0.16328 0.17073 Eigenvalues --- 0.17315 0.19077 0.20123 0.21843 0.22083 Eigenvalues --- 0.22657 0.22950 0.23486 0.23841 0.24082 Eigenvalues --- 0.24204 0.24287 0.24678 0.24948 0.24996 Eigenvalues --- 0.25025 0.25367 0.25902 0.26124 0.27055 Eigenvalues --- 0.27609 0.28075 0.29510 0.29873 0.31211 Eigenvalues --- 0.32178 0.32955 0.33467 0.33813 0.34345 Eigenvalues --- 0.34369 0.34513 0.34584 0.34884 0.35332 Eigenvalues --- 0.35349 0.35376 0.35439 0.35494 0.35570 Eigenvalues --- 0.35675 0.35849 0.35910 0.36001 0.36556 Eigenvalues --- 0.36725 0.40369 0.41429 0.42023 0.42230 Eigenvalues --- 0.42983 0.43269 0.44869 0.45174 0.46008 Eigenvalues --- 0.46679 0.46828 0.47042 0.47405 0.47529 Eigenvalues --- 0.47884 0.48175 0.48593 0.50838 0.51410 Eigenvalues --- 0.52341 0.53005 0.54286 0.55622 0.60073 Eigenvalues --- 0.61723 0.65021 1.22542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.77406533D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.16900 -0.36151 0.19251 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32149 -0.00000 -0.00000 -0.00002 -0.00002 3.32147 R2 3.23471 0.00000 0.00000 0.00001 0.00001 3.23472 R3 2.56722 -0.00000 -0.00000 -0.00000 -0.00000 2.56722 R4 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53698 R5 2.66512 0.00000 0.00000 0.00001 0.00001 2.66513 R6 1.84053 0.00000 0.00000 -0.00000 0.00000 1.84053 R7 2.57137 -0.00000 -0.00000 -0.00000 -0.00000 2.57137 R8 2.73641 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54500 0.00001 0.00000 -0.00000 0.00000 2.54500 R10 2.45642 0.00000 0.00000 0.00000 0.00001 2.45643 R11 2.60270 0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50996 0.00000 0.00000 0.00001 0.00001 2.50996 R13 2.50159 -0.00000 -0.00000 0.00000 -0.00000 2.50159 R14 2.56069 -0.00000 -0.00000 -0.00001 -0.00001 2.56068 R15 2.20917 0.00000 0.00000 -0.00000 -0.00000 2.20917 R16 2.94545 -0.00000 0.00000 -0.00001 -0.00001 2.94544 R17 2.92141 0.00000 0.00000 0.00000 0.00001 2.92142 R18 2.89046 -0.00000 -0.00000 0.00000 0.00000 2.89046 R19 2.88145 0.00000 -0.00000 0.00000 0.00000 2.88145 R20 2.83634 0.00000 0.00000 0.00001 0.00001 2.83635 R21 2.07185 -0.00000 -0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 -0.00000 -0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 -0.00000 -0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 -0.00000 -0.00000 0.00000 0.00000 2.62832 R31 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 -0.00000 0.00000 -0.00000 2.60146 R33 2.76665 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62217 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04385 -0.00000 -0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 -0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05202 -0.00000 -0.00000 0.00000 0.00000 2.05202 R45 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R46 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R47 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 -0.00000 -0.00000 0.00000 0.00000 2.05019 R49 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R51 2.69144 -0.00000 -0.00000 -0.00000 -0.00000 2.69144 A1 1.55638 0.00000 0.00000 0.00000 0.00001 1.55638 A2 1.86576 -0.00000 -0.00000 -0.00001 -0.00001 1.86575 A3 2.09027 0.00000 0.00000 0.00001 0.00001 2.09028 A4 1.91125 -0.00000 -0.00000 0.00000 0.00000 1.91125 A5 2.26885 0.00000 -0.00000 -0.00001 -0.00001 2.26884 A6 1.95267 -0.00000 -0.00000 -0.00000 -0.00000 1.95266 A7 1.77915 -0.00000 -0.00000 -0.00001 -0.00001 1.77915 A8 1.78444 -0.00000 -0.00000 -0.00000 -0.00000 1.78444 A9 1.86424 0.00000 -0.00001 0.00000 -0.00000 1.86424 A10 1.89870 -0.00000 -0.00000 -0.00002 -0.00002 1.89868 A11 1.93392 0.00000 0.00000 0.00001 0.00001 1.93393 A12 1.92280 -0.00000 -0.00000 -0.00000 -0.00000 1.92280 A13 1.91333 -0.00000 -0.00000 -0.00001 -0.00001 1.91332 A14 1.92977 0.00000 0.00001 0.00002 0.00003 1.92979 A15 1.93644 0.00000 0.00000 0.00001 0.00002 1.93645 A16 1.95676 -0.00000 -0.00000 -0.00000 -0.00000 1.95675 A17 1.84976 -0.00000 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0.00002 0.00001 -0.00531 D25 3.12736 -0.00000 -0.00000 -0.00003 -0.00003 3.12733 D26 0.01897 0.00000 0.00001 0.00008 0.00009 0.01906 D27 -3.13161 -0.00000 -0.00002 0.00002 0.00001 -3.13160 D28 -0.00829 -0.00000 -0.00000 -0.00006 -0.00007 -0.00836 D29 -3.14077 -0.00000 -0.00000 -0.00002 -0.00003 -3.14080 D30 -0.93290 -0.00000 -0.00001 -0.00004 -0.00005 -0.93295 D31 1.23287 -0.00000 -0.00002 -0.00004 -0.00006 1.23282 D32 -3.00458 -0.00000 -0.00002 -0.00005 -0.00007 -3.00465 D33 -2.99231 0.00000 -0.00001 -0.00002 -0.00003 -2.99234 D34 -0.82654 0.00000 -0.00001 -0.00002 -0.00003 -0.82657 D35 1.21919 0.00000 -0.00001 -0.00003 -0.00004 1.21915 D36 1.16346 0.00000 -0.00002 -0.00003 -0.00005 1.16341 D37 -2.95396 0.00000 -0.00002 -0.00003 -0.00005 -2.95401 D38 -0.90823 -0.00000 -0.00002 -0.00004 -0.00006 -0.90829 D39 1.28506 0.00000 0.00002 0.00004 0.00007 1.28513 D40 -0.80178 0.00000 0.00003 0.00005 0.00007 -0.80170 D41 -2.90192 0.00000 0.00003 0.00005 0.00008 -2.90184 D42 -2.96007 0.00000 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3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D98 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D99 -0.00135 -0.00000 -0.00000 -0.00001 -0.00001 -0.00136 D100 3.14089 -0.00000 -0.00000 -0.00000 -0.00001 3.14088 D101 3.14127 -0.00000 0.00001 0.00000 0.00001 3.14128 D102 0.00201 -0.00000 0.00001 0.00001 0.00002 0.00203 D103 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00016 D104 -3.13943 0.00000 0.00001 0.00001 0.00002 -3.13941 D105 -3.14087 0.00000 -0.00001 -0.00000 -0.00001 -3.14088 D106 0.00199 0.00000 -0.00001 -0.00000 -0.00001 0.00198 D107 0.00058 0.00000 -0.00001 -0.00000 -0.00001 0.00057 D108 -3.13975 0.00000 -0.00000 -0.00000 -0.00001 -3.13975 D109 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14077 -0.00000 0.00000 0.00000 0.00000 -3.14077 D111 3.13887 -0.00000 -0.00001 -0.00001 -0.00002 3.13885 D112 -0.00148 0.00000 -0.00001 -0.00000 -0.00001 -0.00149 D113 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D114 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D117 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D118 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14097 -0.00000 -0.00000 -0.00000 -0.00001 3.14096 D120 -0.00020 0.00000 -0.00000 -0.00000 -0.00001 -0.00021 D121 -0.00022 0.00000 0.00000 0.00000 0.00001 -0.00021 D122 3.14096 0.00000 -0.00000 0.00000 0.00000 3.14096 D123 3.14111 0.00000 0.00000 0.00000 0.00000 3.14112 D124 -0.00090 -0.00000 -0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000711 0.000006 NO RMS Displacement 0.000144 0.000004 NO Predicted change in Energy=-2.685938D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749541 -1.472751 2.591729 2 9 0 -3.556742 -1.012401 1.734258 3 9 0 -6.955580 -0.992578 -1.493763 4 8 0 -0.810245 0.377273 -1.214013 5 7 0 -2.235650 1.998458 0.849163 6 7 0 1.595715 -1.030309 0.201506 7 7 0 -2.017797 2.782836 -0.241167 8 7 0 -3.912169 3.418741 0.836359 9 7 0 8.778262 0.623384 -1.725026 10 6 0 -1.520867 -0.153337 -0.117430 11 6 0 -0.845179 -1.510778 0.243436 12 6 0 -1.409851 0.829744 1.070503 13 6 0 -2.986923 -0.390518 -0.483487 14 6 0 -0.756595 -2.417717 -0.979114 15 6 0 0.511478 -1.321174 0.856890 16 6 0 -3.938712 -0.807570 0.446738 17 6 0 -3.444489 -0.186616 -1.787073 18 6 0 2.682296 -0.902008 1.038052 19 6 0 -5.273551 -1.016301 0.142539 20 6 0 -4.773437 -0.384742 -2.146378 21 6 0 -3.372345 2.383486 1.460251 22 6 0 2.406622 -1.104452 2.371523 23 6 0 -5.667470 -0.797219 -1.169807 24 6 0 3.989651 -0.576459 0.465087 25 6 0 -3.052021 3.614785 -0.192174 26 6 0 5.137381 -0.464587 1.265889 27 6 0 4.112169 -0.368848 -0.917619 28 6 0 6.366442 -0.156644 0.710216 29 6 0 5.337341 -0.060633 -1.484603 30 6 0 6.477988 0.048429 -0.674633 31 6 0 7.741171 0.364408 -1.251697 32 1 0 -1.489376 -1.977496 0.997911 33 1 0 -0.366675 1.145291 1.165394 34 1 0 -1.728182 0.376290 2.010302 35 1 0 -0.107645 -1.970314 -1.733135 36 1 0 -1.745545 -2.573586 -1.417852 37 1 0 -0.345385 -3.391303 -0.703424 38 1 0 -1.053868 1.317903 -1.280869 39 1 0 -2.721856 0.131028 -2.531259 40 1 0 -5.976817 -1.334945 0.901653 41 1 0 -5.117836 -0.224368 -3.161289 42 1 0 -3.750467 1.888969 2.344694 43 1 0 3.078961 -1.065885 3.216807 44 1 0 -3.177220 4.396021 -0.928645 45 1 0 5.071168 -0.622213 2.338227 46 1 0 3.225917 -0.453287 -1.537109 47 1 0 7.247476 -0.073275 1.337805 48 1 0 5.422513 0.098084 -2.554587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414889 0.000000 3 F 8.734455 4.687496 0.000000 4 O 4.509900 4.262246 6.302372 0.000000 5 N 4.898693 3.404989 6.059154 2.986087 0.000000 6 N 2.573894 5.375636 8.717799 3.126280 4.926687 7 N 5.813217 4.546920 6.340698 2.862053 1.360709 8 N 6.981372 4.535148 5.843934 4.803799 2.197290 9 N 9.353530 12.914904 15.818300 9.605268 11.394013 10 C 3.772950 2.882972 5.668750 1.410328 2.464841 11 C 2.838848 3.134247 6.373649 2.385396 3.822964 12 C 3.504082 2.905720 6.375848 2.404843 1.448043 13 C 4.958764 2.372725 4.139248 2.420971 2.836825 14 C 3.989025 4.144650 6.381482 2.805356 5.003279 15 C 1.757645 4.173191 7.835209 2.986690 4.308913 16 C 5.198381 1.358516 3.591833 3.734870 3.306987 17 C 6.198220 3.618604 3.614328 2.754198 3.631196 18 C 2.544641 6.278732 9.965287 4.348126 5.712668 19 C 6.518015 2.341158 2.346757 4.868612 4.337849 20 C 7.357765 4.115050 2.357354 4.142084 4.592741 21 C 5.756801 3.411910 5.741392 4.211999 1.346756 22 C 1.711740 5.998024 10.129353 5.039823 5.787601 23 C 7.468837 3.596536 1.342513 4.997401 4.865125 24 C 3.977972 7.664782 11.126920 5.173779 6.747747 25 C 6.934336 5.037532 6.177354 4.068316 2.088864 26 C 4.693334 8.723946 12.415078 6.498685 7.784718 27 C 4.984114 8.139951 11.100273 4.987455 7.001462 28 C 6.068097 10.012520 13.528953 7.449333 8.869033 29 C 6.297497 9.506400 12.328201 6.169101 8.187583 30 C 6.767438 10.374195 13.498720 7.315560 9.058259 31 C 8.187183 11.766663 14.761250 8.551509 10.325730 32 H 2.794240 2.397419 6.087519 3.301327 4.048118 33 H 3.183475 3.893041 7.419924 2.539328 2.078693 34 H 3.145810 2.312637 6.440339 3.352434 2.058445 35 H 4.436979 4.983641 6.921523 2.504855 5.191129 36 H 4.849127 3.956455 5.445165 3.102242 5.126709 37 H 3.967082 4.681269 7.076242 3.831313 5.918881 38 H 5.102651 4.559132 6.341440 0.973964 2.529189 39 H 6.392786 4.494341 4.501478 2.334529 3.892421 40 H 6.936803 2.579541 2.610213 5.839623 5.011054 41 H 8.311546 5.198500 2.597709 4.765417 5.415873 42 H 5.622479 2.971213 5.771465 4.857420 2.131495 43 H 2.445907 6.799511 11.085435 6.069662 6.575791 44 H 7.890182 6.040374 6.605480 4.672723 3.129771 45 H 4.411818 8.657820 12.627906 6.943228 7.904102 46 H 4.921285 7.551087 10.195862 4.133380 6.444692 47 H 6.764171 10.852200 14.511709 8.464139 9.719080 48 H 7.126623 10.012711 12.471250 6.381407 8.593276 6 7 8 9 10 6 N 0.000000 7 N 5.271955 0.000000 8 N 7.108718 2.270260 0.000000 9 N 7.618084 11.109454 13.244687 0.000000 10 C 3.253288 2.980498 4.403156 10.452737 0.000000 11 C 2.488086 4.477164 5.835935 10.051870 1.558661 12 C 3.639832 2.429948 3.608230 10.566703 1.545949 13 C 4.677512 3.326876 4.136246 11.873879 1.529566 14 C 2.975252 5.401940 6.878796 10.035844 2.540478 15 C 1.299885 4.944276 6.483507 8.876222 2.538419 16 C 5.544334 4.129667 4.244316 12.980201 2.567544 17 C 5.483605 3.639083 4.483272 12.249718 2.547378 18 C 1.377290 6.107811 7.886476 6.864563 4.422920 19 C 6.869534 5.018028 4.690879 14.269892 3.859395 20 C 6.818755 4.610524 4.909683 13.595676 3.840493 21 C 6.157926 2.211132 1.323783 12.683895 3.514615 22 C 2.317766 6.443031 7.921056 7.769486 4.746017 23 C 7.395180 5.196083 4.987996 14.526030 4.326245 24 C 2.450792 6.919039 8.862179 5.400649 5.557353 25 C 6.582806 1.328215 1.355053 12.298524 4.068017 26 C 3.741169 8.000847 9.856930 4.835832 6.807548 27 C 2.832404 6.925835 9.045013 4.838270 5.693667 28 C 4.876670 8.935387 10.883433 3.515071 7.930614 29 C 4.216990 7.983077 10.151174 3.516478 6.993767 30 C 5.076208 8.935505 11.027124 2.593291 8.020777 31 C 6.467122 10.104822 12.226580 1.169045 9.345586 32 H 3.324036 4.947252 5.917380 10.936332 2.138348 33 H 3.084362 2.717752 4.224614 9.605039 2.159683 34 H 4.037147 3.308241 3.924850 11.153434 2.202437 35 H 2.743699 5.335456 7.079450 9.256710 2.812312 36 H 4.020950 5.490899 6.758973 11.002976 2.756661 37 H 3.187642 6.413317 7.840253 10.020095 3.494219 38 H 3.838206 2.038669 4.131109 9.866631 1.932931 39 H 5.240050 3.573836 4.854560 11.538854 2.711052 40 H 7.610930 5.825461 5.183104 15.114458 4.721252 41 H 7.551802 5.213505 5.541396 13.995824 4.712570 42 H 6.457329 3.238490 2.154396 13.233797 3.899255 43 H 3.360554 7.262725 8.640271 7.730289 5.753981 44 H 7.314589 2.102202 2.147200 12.561869 4.908996 45 H 4.100108 8.276537 9.964199 5.639510 7.050179 46 H 2.452202 6.296706 8.460391 5.658893 4.963609 47 H 5.843756 9.823228 11.703986 3.494220 8.888642 48 H 4.849092 8.241239 10.471941 3.496450 7.362979 11 12 13 14 15 11 C 0.000000 12 C 2.545768 0.000000 13 C 2.523978 2.528058 0.000000 14 C 1.524799 3.895340 3.054431 0.000000 15 C 1.500931 2.891986 3.860251 2.486227 0.000000 16 C 3.178960 3.076527 1.394688 3.840768 4.498467 17 C 3.554262 3.652188 1.396524 3.585440 4.891568 18 C 3.666755 4.443611 5.892092 4.265243 2.218326 19 C 4.457036 4.381459 2.451975 4.860552 5.836935 20 C 4.733960 4.810094 2.440670 4.650862 6.150353 21 C 4.799219 2.533259 3.409071 5.987003 5.401170 22 C 3.907437 4.472050 6.144193 4.791385 2.435704 23 C 5.075521 5.078712 2.796743 5.174850 6.523912 24 C 4.929266 5.612358 7.043221 5.291767 3.578519 25 C 5.597437 3.470955 4.016410 6.502256 6.177601 26 C 6.158810 6.676804 8.310843 6.602553 4.722287 27 C 5.217983 5.990155 7.112387 5.282661 4.125625 28 C 7.352484 7.846878 9.432129 7.661849 5.971452 29 C 6.581230 7.269521 8.390735 6.553428 5.510038 30 C 7.543391 8.116277 9.477012 7.649430 6.310358 31 C 8.914996 9.452532 10.782025 8.945756 7.717240 32 H 1.096380 2.809304 2.637363 2.153924 2.110465 33 H 2.851960 1.093979 3.455896 4.176838 2.636243 34 H 2.731764 1.090953 2.896792 4.205598 3.037732 35 H 2.159157 4.170905 3.513918 1.090804 2.740972 36 H 2.167971 4.229333 2.679523 1.093073 3.440514 37 H 2.163957 4.700759 4.003849 1.092230 2.730243 38 H 3.220014 2.427750 2.700226 3.759559 3.739659 39 H 3.730465 3.896440 2.129704 3.573165 4.903355 40 H 5.176667 5.056834 3.427830 5.653353 6.488464 41 H 5.612718 5.724367 3.426226 5.347252 7.002709 42 H 4.941079 2.867753 3.711828 6.209550 5.539202 43 H 4.943454 5.324421 7.137453 5.843345 3.496619 44 H 6.457745 4.454045 4.810960 7.231114 7.034270 45 H 6.338837 6.761576 8.540994 6.942003 4.844964 46 H 4.567543 5.471394 6.301860 4.475572 3.721914 47 H 8.291870 8.708398 10.400032 8.656192 6.867474 48 H 7.049916 7.769028 8.674491 6.855125 6.145790 16 17 18 19 20 16 C 0.000000 17 C 2.370602 0.000000 18 C 6.648031 6.784586 0.000000 19 C 1.384883 2.785184 8.006904 0.000000 20 C 2.756773 1.390848 8.123799 2.426545 0.000000 21 C 3.395706 4.141949 6.901550 4.112116 4.757511 22 C 6.637485 7.236839 1.376635 7.997575 8.513675 23 C 2.366839 2.386524 8.637372 1.387595 1.386766 24 C 7.931752 7.777573 1.464052 9.279247 9.145940 25 C 4.555398 4.141061 7.402517 5.147250 4.772672 26 C 9.119436 9.112976 2.504135 10.485886 10.482092 27 C 8.177447 7.608694 2.480614 9.467570 8.970178 28 C 10.329052 10.123818 3.773059 11.685491 11.502567 29 C 9.504376 8.787940 3.757788 10.777381 10.137595 30 C 10.511796 9.987408 4.271288 11.827937 11.355538 31 C 11.860771 11.212013 5.695523 13.161810 12.568894 32 H 2.769795 3.845237 4.308263 3.996941 4.817517 33 H 4.133955 4.468107 3.674761 5.458585 5.720873 34 H 2.955114 4.205072 4.693786 4.242345 5.208717 35 H 4.558607 3.784047 4.074865 5.578071 4.945141 36 H 3.377202 2.953025 5.332111 4.160143 3.806563 37 H 4.572806 4.587892 4.289076 5.535622 5.543389 38 H 3.978013 2.869650 4.925882 5.027954 4.181304 39 H 3.351145 1.084854 6.558353 3.869975 2.150148 40 H 2.153820 3.867893 8.671002 1.082761 3.411964 41 H 3.840355 2.165638 8.884578 3.400983 1.083687 42 H 3.302876 4.633916 7.132833 3.950932 5.136726 43 H 7.549022 8.268453 2.220624 8.900452 9.533512 44 H 5.435891 4.670000 8.140696 5.902142 5.185218 45 H 9.208150 9.472289 2.734127 10.582513 10.820551 46 H 7.442653 6.680412 2.669893 8.682118 8.022816 47 H 11.245621 11.139830 4.649465 12.613250 12.519540 48 H 9.872218 8.904709 4.627745 11.087025 10.215535 21 22 23 24 25 21 C 0.000000 22 C 6.811211 0.000000 23 C 4.722466 8.821925 0.000000 24 C 7.996913 2.533624 9.797020 0.000000 25 C 2.085476 7.657710 5.221314 8.220928 0.000000 26 C 8.975786 3.014779 11.080977 1.403952 9.264638 27 C 8.321512 3.777361 9.792264 1.403564 8.229290 28 C 10.092511 4.397551 12.196714 2.425998 10.185549 29 C 9.513386 4.954632 11.033926 2.425621 9.249890 30 C 10.345979 5.213849 12.184928 2.807360 10.186890 31 C 11.616436 6.613825 13.459113 4.231605 11.321684 32 H 4.772577 4.222300 4.852682 5.680365 5.927205 33 H 3.264065 3.769253 6.109414 4.736288 3.892618 34 H 2.652294 4.406777 5.196942 5.999086 4.134162 35 H 6.309640 4.890754 5.710091 4.854158 6.499018 36 H 5.958399 5.810181 4.312598 6.358179 6.442445 37 H 6.869655 4.717894 5.938970 5.299179 7.528115 38 H 3.744935 5.584152 5.076554 5.663396 3.233193 39 H 4.629130 7.201733 3.375179 7.383966 4.209143 40 H 4.574061 8.514440 2.162358 10.004818 5.852411 41 H 5.586258 9.381047 2.143888 9.809226 5.274688 42 H 1.081556 6.846243 4.821019 8.337907 3.146739 43 H 7.523496 1.080755 9.788494 2.939533 8.433193 44 H 3.129728 8.504447 5.764482 8.833578 1.080923 45 H 9.005442 2.708038 11.298463 2.163429 9.504803 46 H 7.782577 4.046314 8.907611 2.146451 7.600695 47 H 10.900975 5.056260 13.176040 3.410022 11.046368 48 H 9.934360 5.899851 11.211908 3.409770 9.474487 26 27 28 29 30 26 C 0.000000 27 C 2.414112 0.000000 28 C 1.383544 2.788660 0.000000 29 C 2.787180 1.384744 2.426004 0.000000 30 C 2.413719 2.414594 1.404387 1.403218 0.000000 31 C 3.715535 3.717382 2.451628 2.452204 1.424246 32 H 6.802545 6.134681 8.069210 7.512743 8.389319 33 H 5.735541 5.166392 6.872923 6.404103 7.172044 34 H 6.956808 6.575534 8.215666 7.894738 8.640463 35 H 6.226689 4.586566 7.153542 5.775511 6.968954 36 H 7.682773 6.278846 8.727806 7.515761 8.663361 37 H 6.519554 5.389888 7.583536 6.633022 7.641401 38 H 6.927828 5.446560 7.823024 6.541362 7.662111 39 H 8.748754 7.039716 9.653345 8.129138 9.385682 40 H 11.154173 10.297122 12.400850 11.633068 12.630145 41 H 11.172605 9.499891 12.119479 10.590034 11.862590 42 H 9.257261 8.806899 10.450258 10.052499 10.822441 43 H 2.899091 4.318201 4.232877 5.311692 5.285677 44 H 9.877959 8.708576 10.700191 9.626454 10.591937 45 H 1.085881 3.403587 2.131879 3.873015 3.392083 46 H 3.392730 1.084592 3.873159 2.148266 3.401698 47 H 2.147277 3.873558 1.084915 3.408044 2.157969 48 H 3.872200 2.148183 3.408053 1.085039 2.156553 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.496427 3.322696 0.000000 34 H 10.015460 2.573377 1.777339 0.000000 35 H 8.202843 3.060693 4.263280 4.705954 0.000000 36 H 9.932633 2.501371 4.733338 4.522644 1.773712 37 H 8.932992 2.490403 4.906487 4.844707 1.770885 38 H 8.846622 4.030156 2.546808 3.489002 3.451413 39 H 10.543561 4.291843 4.498983 4.655460 3.447715 40 H 13.989565 4.534232 6.139611 4.712571 6.464749 41 H 13.013350 5.791211 6.570365 6.212560 5.494540 42 H 12.137383 4.677169 3.659762 2.547480 6.692750 43 H 6.614339 5.159868 4.579301 5.161797 5.956037 44 H 11.643433 6.868927 4.780315 5.186074 7.113348 45 H 4.581473 6.831836 5.836930 6.880095 6.724096 46 H 4.597565 5.566285 4.771340 6.149424 3.667756 47 H 2.672232 8.948417 7.712971 9.012036 8.193121 48 H 2.672943 8.043785 6.960574 8.488112 5.961183 36 37 38 39 40 36 H 0.000000 37 H 1.771868 0.000000 38 H 3.954854 4.797083 0.000000 39 H 3.083471 4.625517 2.398819 0.000000 40 H 4.981767 6.206280 6.003035 4.952649 0.000000 41 H 4.464387 6.232726 4.736077 2.502792 4.298689 42 H 6.171779 6.983329 4.554390 5.284251 4.175239 43 H 6.857775 5.701046 6.556813 8.253625 9.350906 44 H 7.131931 8.289296 3.755995 4.578853 6.635640 45 H 8.023936 6.801363 7.374142 9.220113 11.163768 46 H 5.406045 4.699060 4.638893 6.058528 9.561129 47 H 9.732400 8.533901 8.815052 10.695746 13.291500 48 H 7.733759 6.990798 6.712214 8.144469 11.997662 41 42 43 44 45 41 H 0.000000 42 H 6.054068 0.000000 43 H 10.419969 7.492185 0.000000 44 H 5.486227 4.162772 9.282079 0.000000 45 H 11.585283 9.172095 2.222080 10.192695 0.000000 46 H 8.503446 8.320126 4.795476 8.055196 4.295546 47 H 13.159241 11.216906 4.678936 11.566576 2.457334 48 H 10.562719 10.552430 6.336880 9.750454 4.958013 46 47 48 46 H 0.000000 47 H 4.958072 0.000000 48 H 2.482802 4.302391 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933987 0.0607891 0.0595255 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2957767524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000004 0.000015 -0.000009 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3357 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1352 250. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000462 -0.000003826 -0.000002071 2 9 0.000000095 -0.000003486 -0.000003031 3 9 0.000002947 0.000002661 -0.000003680 4 8 0.000001684 0.000002783 0.000001469 5 7 0.000000727 -0.000007807 -0.000003144 6 7 0.000001322 0.000000423 -0.000004022 7 7 0.000001470 0.000001165 0.000007545 8 7 -0.000001724 -0.000003206 0.000002758 9 7 0.000002081 0.000004272 0.000003954 10 6 -0.000002220 0.000000555 -0.000001092 11 6 -0.000001818 -0.000002768 -0.000003810 12 6 -0.000001574 -0.000002562 0.000002472 13 6 0.000002262 0.000001970 0.000000007 14 6 0.000000347 0.000001609 -0.000004018 15 6 -0.000000476 -0.000002922 0.000001489 16 6 -0.000001383 0.000000062 -0.000002946 17 6 -0.000000692 0.000003033 -0.000003862 18 6 -0.000001634 -0.000001851 -0.000000434 19 6 0.000002219 -0.000001085 -0.000001511 20 6 0.000003017 0.000004418 -0.000001897 21 6 -0.000001549 0.000001613 0.000006910 22 6 -0.000000259 -0.000004997 -0.000001201 23 6 -0.000003448 0.000001506 -0.000004491 24 6 -0.000000263 -0.000000364 0.000001377 25 6 -0.000001872 0.000001188 0.000007250 26 6 -0.000000452 -0.000002508 0.000002774 27 6 0.000000995 0.000001774 -0.000000358 28 6 0.000001559 -0.000000935 0.000003423 29 6 -0.000000354 0.000002814 0.000000567 30 6 0.000000603 0.000002000 0.000002428 31 6 -0.000002616 0.000000378 0.000005281 32 1 0.000000251 -0.000000733 -0.000004409 33 1 -0.000000218 -0.000002590 0.000001388 34 1 -0.000000719 -0.000003446 0.000000376 35 1 0.000001099 0.000003208 -0.000003805 36 1 0.000001217 0.000002389 -0.000004853 37 1 0.000000366 0.000001587 -0.000005818 38 1 -0.000000284 0.000002155 0.000001841 39 1 0.000000690 0.000004501 -0.000000518 40 1 -0.000000917 -0.000001739 -0.000004709 41 1 0.000001010 0.000005463 -0.000002385 42 1 0.000000125 -0.000002686 0.000002054 43 1 -0.000001625 -0.000006236 -0.000000388 44 1 0.000000533 0.000000953 0.000006908 45 1 -0.000000700 -0.000003891 0.000000138 46 1 0.000000774 0.000002802 0.000000720 47 1 -0.000000930 -0.000002334 0.000002711 48 1 0.000000797 0.000004691 0.000002611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007807 RMS 0.000002783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003808 RMS 0.000000739 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= -2.81D-09 DEPred=-2.69D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.88D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00278 0.00482 0.00514 0.00560 Eigenvalues --- 0.00976 0.01011 0.01301 0.01466 0.01555 Eigenvalues --- 0.01603 0.01802 0.01862 0.02029 0.02041 Eigenvalues --- 0.02116 0.02125 0.02128 0.02147 0.02169 Eigenvalues --- 0.02171 0.02173 0.02204 0.02207 0.02213 Eigenvalues --- 0.02234 0.02243 0.02258 0.02267 0.02273 Eigenvalues --- 0.02369 0.02459 0.02558 0.02931 0.03890 Eigenvalues --- 0.04506 0.04847 0.04891 0.05152 0.05503 Eigenvalues --- 0.05642 0.05682 0.05888 0.05966 0.06508 Eigenvalues --- 0.07083 0.08184 0.08402 0.09382 0.11892 Eigenvalues --- 0.14639 0.15823 0.15959 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16013 Eigenvalues --- 0.16045 0.16056 0.16157 0.16322 0.16972 Eigenvalues --- 0.17131 0.19111 0.19941 0.21926 0.22217 Eigenvalues --- 0.22652 0.23094 0.23488 0.23921 0.24097 Eigenvalues --- 0.24202 0.24275 0.24684 0.24977 0.25012 Eigenvalues --- 0.25033 0.25432 0.25908 0.26105 0.27293 Eigenvalues --- 0.27583 0.28050 0.29631 0.29876 0.31490 Eigenvalues --- 0.32205 0.33044 0.33499 0.33893 0.34360 Eigenvalues --- 0.34408 0.34512 0.34582 0.34882 0.35333 Eigenvalues --- 0.35351 0.35376 0.35454 0.35508 0.35566 Eigenvalues --- 0.35673 0.35847 0.35914 0.36142 0.36580 Eigenvalues --- 0.36777 0.40355 0.41430 0.41996 0.42230 Eigenvalues --- 0.42978 0.43415 0.44925 0.45177 0.46016 Eigenvalues --- 0.46618 0.46757 0.47055 0.47475 0.47502 Eigenvalues --- 0.47731 0.48179 0.48607 0.50383 0.51544 Eigenvalues --- 0.52381 0.53009 0.54316 0.55491 0.59796 Eigenvalues --- 0.61782 0.64805 1.22644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.39622887D-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= 1.01255484D-03 Quartic linear search produced a step of 0.03004. Iteration 1 RMS(Cart)= 0.00006571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32147 -0.00000 -0.00000 -0.00001 -0.00001 3.32145 R2 3.23472 -0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 0.00000 -0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 -0.00000 -0.00000 -0.00000 2.53698 R5 2.66513 0.00000 0.00000 0.00001 0.00001 2.66514 R6 1.84053 0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57137 -0.00000 -0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 -0.00000 -0.00000 -0.00000 2.73640 R9 2.54500 0.00000 0.00000 0.00000 0.00000 2.54500 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 0.00000 -0.00000 -0.00000 -0.00000 2.60270 R12 2.50996 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 -0.00000 0.00000 0.00000 2.50159 R14 2.56068 -0.00000 -0.00000 -0.00001 -0.00001 2.56067 R15 2.20917 0.00000 -0.00000 0.00000 0.00000 2.20917 R16 2.94544 0.00000 -0.00000 -0.00000 -0.00000 2.94544 R17 2.92142 -0.00000 0.00000 -0.00000 0.00000 2.92142 R18 2.89046 -0.00000 0.00000 -0.00001 -0.00001 2.89046 R19 2.88145 -0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00001 0.00001 2.83636 R21 2.07186 -0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 -0.00000 -0.00000 0.00000 0.00000 2.06160 R24 2.63558 -0.00000 -0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 0.00000 -0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 -0.00000 -0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 -0.00000 -0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 -0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 0.00000 -0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 0.00000 -0.00000 0.00000 0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 -0.00000 -0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 0.00000 -0.00000 0.00000 0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 0.00000 -0.00000 -0.00000 -0.00000 2.61452 R44 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R45 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R50 2.05043 -0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69144 -0.00000 -0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 -0.00000 0.00000 0.00000 0.00000 1.55639 A2 1.86575 -0.00000 -0.00000 -0.00001 -0.00001 1.86574 A3 2.09028 0.00000 0.00000 0.00001 0.00001 2.09028 A4 1.91125 -0.00000 0.00000 -0.00000 -0.00000 1.91125 A5 2.26884 0.00000 -0.00000 0.00000 0.00000 2.26885 A6 1.95266 -0.00000 -0.00000 -0.00000 -0.00000 1.95266 A7 1.77915 0.00000 -0.00000 0.00000 0.00000 1.77915 A8 1.78444 -0.00000 -0.00000 0.00000 0.00000 1.78444 A9 1.86424 0.00000 -0.00000 0.00001 0.00001 1.86424 A10 1.89868 -0.00000 -0.00000 -0.00001 -0.00001 1.89867 A11 1.93393 0.00000 0.00000 0.00000 0.00001 1.93394 A12 1.92280 0.00000 -0.00000 -0.00000 -0.00000 1.92280 A13 1.91332 0.00000 -0.00000 -0.00000 -0.00000 1.91332 A14 1.92979 0.00000 0.00000 0.00001 0.00001 1.92980 A15 1.93645 0.00000 0.00000 0.00001 0.00001 1.93646 A16 1.95675 0.00000 -0.00000 0.00000 0.00000 1.95676 A17 1.84974 -0.00000 -0.00000 -0.00001 -0.00001 1.84974 A18 1.92871 -0.00000 -0.00000 -0.00001 -0.00001 1.92870 A19 1.90994 0.00000 0.00000 0.00001 0.00001 1.90995 A20 1.87927 0.00000 0.00000 -0.00000 -0.00000 1.87927 A21 1.93353 -0.00000 -0.00000 -0.00000 -0.00000 1.93353 A22 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A23 1.87627 -0.00000 -0.00000 0.00000 0.00000 1.87627 A24 1.89499 -0.00000 -0.00000 -0.00003 -0.00003 1.89497 A25 1.95701 0.00000 0.00000 0.00002 0.00003 1.95703 A26 1.90013 0.00000 -0.00000 0.00000 0.00000 1.90013 A27 2.14224 -0.00000 -0.00000 -0.00001 -0.00001 2.14223 A28 2.11156 0.00000 0.00000 0.00001 0.00001 2.11157 A29 2.02935 0.00000 0.00000 0.00000 0.00000 2.02935 A30 1.92286 0.00000 -0.00000 -0.00000 -0.00000 1.92285 A31 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A32 1.92802 -0.00000 -0.00000 -0.00000 -0.00000 1.92802 A33 1.89577 -0.00000 0.00000 0.00000 0.00000 1.89578 A34 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A35 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11174 0.00000 0.00000 0.00001 0.00001 2.11175 A38 2.18477 -0.00000 -0.00000 -0.00001 -0.00001 2.18476 A39 2.07753 -0.00000 -0.00000 -0.00001 -0.00001 2.07753 A40 2.04481 0.00000 0.00000 0.00001 0.00001 2.04482 A41 2.16077 0.00000 -0.00000 -0.00000 -0.00000 2.16077 A42 2.13342 -0.00000 -0.00000 -0.00000 -0.00000 2.13342 A43 2.05424 0.00000 -0.00000 0.00000 0.00000 2.05424 A44 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00057 A46 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A47 2.20260 -0.00000 -0.00000 -0.00000 -0.00000 2.20260 A48 2.04606 -0.00000 -0.00000 -0.00000 -0.00000 2.04606 A49 2.11343 0.00000 0.00000 0.00001 0.00001 2.11344 A50 2.12369 -0.00000 -0.00000 -0.00000 -0.00000 2.12368 A51 2.06740 0.00000 -0.00000 0.00000 0.00000 2.06740 A52 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A53 2.09284 -0.00000 0.00000 0.00000 0.00000 2.09284 A54 1.93255 0.00000 -0.00000 0.00000 0.00000 1.93255 A55 2.13579 -0.00000 -0.00000 0.00000 0.00000 2.13579 A56 2.21480 -0.00000 0.00000 -0.00000 -0.00000 2.21480 A57 1.92848 0.00000 -0.00000 -0.00000 -0.00000 1.92848 A58 2.10517 -0.00000 0.00000 0.00000 0.00000 2.10517 A59 2.24949 0.00000 0.00000 0.00000 0.00000 2.24949 A60 2.06875 0.00000 -0.00000 -0.00000 -0.00000 2.06875 A61 2.08509 -0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12292 -0.00000 -0.00000 -0.00000 -0.00000 2.12292 A64 2.09022 -0.00000 0.00000 -0.00000 0.00000 2.09022 A65 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A66 2.01711 0.00000 0.00000 0.00000 0.00000 2.01711 A67 2.11503 -0.00000 -0.00000 -0.00000 -0.00000 2.11503 A68 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A69 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A70 2.09655 0.00000 -0.00000 0.00000 0.00000 2.09655 A71 2.07499 -0.00000 0.00000 0.00000 0.00000 2.07499 A72 2.11008 -0.00000 -0.00000 -0.00000 -0.00000 2.11008 A73 2.07127 0.00000 -0.00000 -0.00000 -0.00000 2.07127 A74 2.10183 0.00000 0.00000 0.00000 0.00000 2.10184 A75 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.08828 0.00000 -0.00000 0.00000 0.00000 2.08829 A78 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A79 2.10108 0.00000 -0.00000 -0.00000 -0.00000 2.10108 A80 2.08752 0.00000 0.00000 0.00000 0.00000 2.08752 A81 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A82 2.09714 -0.00000 -0.00000 -0.00000 -0.00000 2.09714 A83 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A84 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14199 -0.00000 0.00000 -0.00002 -0.00002 3.14197 D1 0.00761 -0.00000 -0.00000 -0.00001 -0.00001 0.00760 D2 -3.12644 -0.00000 -0.00000 -0.00001 -0.00001 -3.12645 D3 -0.00675 0.00000 0.00000 0.00001 0.00001 -0.00674 D4 -3.13880 0.00000 0.00000 0.00001 0.00001 -3.13879 D5 -2.86594 -0.00000 -0.00000 -0.00009 -0.00009 -2.86604 D6 -0.79081 -0.00000 -0.00001 -0.00009 -0.00010 -0.79091 D7 1.33417 -0.00000 -0.00000 -0.00009 -0.00009 1.33407 D8 3.00397 -0.00000 0.00000 0.00001 0.00001 3.00398 D9 0.01703 -0.00000 0.00000 -0.00004 -0.00004 0.01699 D10 -1.03575 0.00000 0.00000 0.00006 0.00006 -1.03569 D11 1.04745 -0.00000 0.00000 0.00003 0.00003 1.04748 D12 3.10366 -0.00000 0.00000 0.00003 0.00003 3.10369 D13 1.91515 0.00000 0.00000 0.00013 0.00013 1.91528 D14 -2.28483 0.00000 0.00000 0.00009 0.00009 -2.28473 D15 -0.22862 0.00000 0.00000 0.00010 0.00010 -0.22852 D16 -0.02398 0.00000 -0.00000 0.00005 0.00005 -0.02393 D17 3.12620 0.00000 -0.00000 0.00003 0.00003 3.12623 D18 -2.99013 0.00000 -0.00000 -0.00001 -0.00001 -2.99014 D19 0.16005 0.00000 -0.00000 -0.00003 -0.00003 0.16002 D20 -0.00614 0.00000 0.00000 -0.00000 -0.00000 -0.00614 D21 3.12754 0.00000 0.00000 0.00000 0.00000 3.12754 D22 0.00076 0.00000 -0.00000 0.00001 0.00001 0.00077 D23 3.14050 0.00000 -0.00000 0.00001 0.00001 3.14051 D24 -0.00531 0.00000 0.00000 0.00001 0.00001 -0.00530 D25 3.12733 0.00000 -0.00000 0.00002 0.00002 3.12735 D26 0.01906 -0.00000 0.00000 -0.00004 -0.00004 0.01902 D27 -3.13160 -0.00000 0.00000 -0.00001 -0.00001 -3.13162 D28 -0.00836 0.00000 -0.00000 0.00002 0.00001 -0.00834 D29 -3.14080 0.00000 -0.00000 0.00001 0.00001 -3.14079 D30 -0.93295 0.00000 -0.00000 0.00002 0.00002 -0.93293 D31 1.23282 -0.00000 -0.00000 0.00002 0.00002 1.23284 D32 -3.00465 -0.00000 -0.00000 0.00001 0.00001 -3.00464 D33 -2.99234 0.00000 -0.00000 0.00004 0.00003 -2.99230 D34 -0.82657 0.00000 -0.00000 0.00003 0.00003 -0.82654 D35 1.21915 0.00000 -0.00000 0.00003 0.00002 1.21918 D36 1.16341 0.00000 -0.00000 0.00003 0.00003 1.16344 D37 -2.95401 -0.00000 -0.00000 0.00003 0.00002 -2.95398 D38 -0.90829 -0.00000 -0.00000 0.00002 0.00002 -0.90827 D39 1.28513 -0.00000 0.00000 0.00003 0.00003 1.28516 D40 -0.80170 0.00000 0.00000 0.00004 0.00004 -0.80166 D41 -2.90184 0.00000 0.00000 0.00004 0.00005 -2.90179 D42 -2.96002 -0.00000 0.00000 0.00003 0.00003 -2.95999 D43 1.23633 0.00000 0.00000 0.00004 0.00004 1.23638 D44 -0.86380 0.00000 0.00000 0.00004 0.00004 -0.86376 D45 -0.84237 -0.00000 0.00000 0.00003 0.00003 -0.84235 D46 -2.92920 0.00000 0.00000 0.00004 0.00004 -2.92916 D47 1.25385 0.00000 0.00000 0.00004 0.00004 1.25389 D48 -3.04833 0.00000 0.00000 0.00002 0.00002 -3.04831 D49 0.08527 0.00000 0.00000 0.00006 0.00006 0.08533 D50 1.18154 -0.00000 0.00000 0.00001 0.00001 1.18156 D51 -1.96804 0.00000 0.00000 0.00005 0.00005 -1.96799 D52 -0.94170 -0.00000 0.00000 0.00001 0.00001 -0.94169 D53 2.19190 -0.00000 0.00000 0.00005 0.00005 2.19195 D54 1.11909 0.00000 -0.00000 0.00001 0.00001 1.11909 D55 -0.97854 -0.00000 -0.00000 0.00001 0.00000 -0.97854 D56 -3.07367 -0.00000 -0.00000 0.00000 0.00000 -3.07366 D57 -1.06257 -0.00000 -0.00000 0.00000 0.00000 -1.06257 D58 3.12298 -0.00000 -0.00000 0.00000 0.00000 3.12298 D59 1.02786 -0.00000 -0.00000 -0.00000 -0.00000 1.02786 D60 -3.12910 0.00000 -0.00000 0.00001 0.00001 -3.12909 D61 1.05646 -0.00000 -0.00000 0.00001 0.00001 1.05646 D62 -1.03866 0.00000 -0.00000 0.00001 0.00001 -1.03866 D63 1.78458 -0.00000 -0.00000 0.00002 0.00002 1.78460 D64 -1.34857 -0.00000 -0.00000 0.00002 0.00001 -1.34855 D65 -2.32853 0.00000 -0.00000 0.00003 0.00003 -2.32850 D66 0.82151 0.00000 -0.00000 0.00003 0.00002 0.82153 D67 -0.24338 0.00000 -0.00000 0.00003 0.00003 -0.24335 D68 2.90665 0.00000 -0.00000 0.00003 0.00002 2.90668 D69 0.00154 -0.00000 0.00000 0.00001 0.00001 0.00155 D70 3.13017 0.00000 0.00000 0.00003 0.00003 3.13020 D71 -3.13242 -0.00000 -0.00000 -0.00002 -0.00002 -3.13244 D72 -0.00378 0.00000 -0.00000 -0.00000 -0.00000 -0.00379 D73 -3.13313 -0.00000 -0.00000 -0.00003 -0.00003 -3.13317 D74 0.01520 -0.00000 -0.00000 -0.00003 -0.00003 0.01517 D75 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D76 -3.13389 -0.00000 0.00000 0.00001 0.00001 -3.13388 D77 3.13287 0.00000 0.00000 0.00002 0.00002 3.13289 D78 -0.00626 0.00000 0.00000 0.00002 0.00002 -0.00624 D79 0.00401 -0.00000 0.00000 0.00000 0.00000 0.00401 D80 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D81 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D83 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D84 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D85 0.00499 -0.00000 -0.00000 -0.00002 -0.00002 0.00497 D86 3.13603 -0.00000 0.00000 -0.00001 -0.00001 3.13601 D87 -3.13460 -0.00000 -0.00000 -0.00001 -0.00001 -3.13461 D88 -0.00357 -0.00000 0.00000 -0.00001 -0.00001 -0.00357 D89 -3.11498 -0.00000 0.00000 -0.00005 -0.00005 -3.11503 D90 0.02646 -0.00000 0.00000 -0.00005 -0.00005 0.02641 D91 0.02453 -0.00000 0.00000 -0.00006 -0.00005 0.02447 D92 -3.11722 -0.00000 0.00000 -0.00006 -0.00005 -3.11727 D93 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D94 -0.00138 0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D95 -0.00323 -0.00000 0.00000 -0.00000 0.00000 -0.00323 D96 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D97 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D98 -0.00119 0.00000 -0.00000 0.00000 0.00000 -0.00119 D99 -0.00136 0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D100 3.14088 -0.00000 -0.00000 -0.00001 -0.00001 3.14088 D101 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D102 0.00203 -0.00000 0.00000 -0.00001 -0.00001 0.00203 D103 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D104 -3.13941 -0.00000 0.00000 -0.00001 -0.00001 -3.13942 D105 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D106 0.00198 0.00000 -0.00000 0.00000 0.00000 0.00199 D107 0.00057 -0.00000 -0.00000 0.00000 0.00000 0.00057 D108 -3.13975 -0.00000 -0.00000 0.00000 0.00000 -3.13975 D109 -0.00042 -0.00000 -0.00000 0.00000 0.00000 -0.00042 D110 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D111 3.13885 0.00000 -0.00000 0.00001 0.00001 3.13886 D112 -0.00149 0.00000 -0.00000 0.00000 0.00000 -0.00149 D113 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D114 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D115 3.13992 0.00000 -0.00000 -0.00000 -0.00000 3.13992 D116 -0.00141 0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D117 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 D118 -3.14056 0.00000 -0.00000 0.00000 0.00000 -3.14056 D119 3.14096 0.00000 -0.00000 0.00000 0.00000 3.14097 D120 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00020 D121 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000381 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-8.098328D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749519 -1.472809 2.591702 2 9 0 -3.556704 -1.012315 1.734259 3 9 0 -6.955575 -0.992643 -1.493733 4 8 0 -0.810243 0.377293 -1.214048 5 7 0 -2.235628 1.998468 0.849149 6 7 0 1.595699 -1.030309 0.201493 7 7 0 -2.017869 2.782807 -0.241225 8 7 0 -3.912124 3.418783 0.836465 9 7 0 8.778253 0.623434 -1.724963 10 6 0 -1.520866 -0.153320 -0.117462 11 6 0 -0.845194 -1.510770 0.243398 12 6 0 -1.409815 0.829761 1.070467 13 6 0 -2.986925 -0.390488 -0.483505 14 6 0 -0.756591 -2.417709 -0.979150 15 6 0 0.511459 -1.321187 0.856874 16 6 0 -3.938701 -0.807517 0.446743 17 6 0 -3.444498 -0.186643 -1.787098 18 6 0 2.682277 -0.902036 1.038044 19 6 0 -5.273538 -1.016277 0.142561 20 6 0 -4.773446 -0.384801 -2.146386 21 6 0 -3.372238 2.383561 1.460358 22 6 0 2.406607 -1.104527 2.371508 23 6 0 -5.667467 -0.797251 -1.169794 24 6 0 3.989636 -0.576473 0.465092 25 6 0 -3.052081 3.614770 -0.192163 26 6 0 5.137352 -0.464575 1.265909 27 6 0 4.112168 -0.368874 -0.917617 28 6 0 6.366416 -0.156621 0.710250 29 6 0 5.337343 -0.060647 -1.484587 30 6 0 6.477977 0.048438 -0.674601 31 6 0 7.741162 0.364427 -1.251650 32 1 0 -1.489407 -1.977480 0.997866 33 1 0 -0.366632 1.145308 1.165290 34 1 0 -1.728092 0.376324 2.010293 35 1 0 -0.107616 -1.970308 -1.733152 36 1 0 -1.745529 -2.573572 -1.417914 37 1 0 -0.345394 -3.391296 -0.703448 38 1 0 -1.053928 1.317903 -1.280944 39 1 0 -2.721872 0.130978 -2.531300 40 1 0 -5.976798 -1.334903 0.901687 41 1 0 -5.117852 -0.224475 -3.161304 42 1 0 -3.750266 1.889101 2.344872 43 1 0 3.078946 -1.065997 3.216793 44 1 0 -3.177346 4.395971 -0.928660 45 1 0 5.071126 -0.622186 2.338248 46 1 0 3.225925 -0.453330 -1.537116 47 1 0 7.247440 -0.073231 1.337850 48 1 0 5.422527 0.098060 -2.554571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414840 0.000000 3 F 8.734403 4.687499 0.000000 4 O 4.509930 4.262226 6.302384 0.000000 5 N 4.898710 3.404920 6.059187 2.986087 0.000000 6 N 2.573892 5.375588 8.717769 3.126285 4.926664 7 N 5.813276 4.546813 6.340642 2.862035 1.360707 8 N 6.981364 4.535084 5.844065 4.803845 2.197292 9 N 9.353524 12.914838 15.818297 9.605253 11.393961 10 C 3.772965 2.882947 5.668743 1.410331 2.464836 11 C 2.838852 3.134232 6.373604 2.385403 3.822956 12 C 3.504099 2.905683 6.375871 2.404833 1.448042 13 C 4.958763 2.372719 4.139243 2.420975 2.836816 14 C 3.989007 4.144678 6.381459 2.805368 5.003284 15 C 1.757637 4.173147 7.835170 2.986712 4.308904 16 C 5.198352 1.358515 3.591830 3.734869 3.306953 17 C 6.198216 3.618603 3.614328 2.754216 3.631236 18 C 2.544639 6.278675 9.965254 4.348137 5.712652 19 C 6.517969 2.341162 2.346756 4.868616 4.337839 20 C 7.357743 4.115051 2.357354 4.142103 4.592790 21 C 5.756771 3.411895 5.741578 4.212052 1.346758 22 C 1.711741 5.997972 10.129316 5.039854 5.787616 23 C 7.468797 3.596540 1.342511 4.997413 4.865151 24 C 3.977971 7.664724 11.126897 5.173782 6.747720 25 C 6.934372 5.037426 6.177347 4.068334 2.088865 26 C 4.693330 8.723874 12.415046 6.498679 7.784671 27 C 4.984115 8.139905 11.100267 4.987461 7.001449 28 C 6.068092 10.012448 13.528928 7.449323 8.868983 29 C 6.297497 9.506351 12.328201 6.169101 8.187562 30 C 6.767434 10.374132 13.498709 7.315552 9.058219 31 C 8.187177 11.766599 14.761244 8.551498 10.325686 32 H 2.794243 2.397402 6.087443 3.301330 4.048102 33 H 3.183549 3.893022 7.419933 2.539269 2.078695 34 H 3.145772 2.312647 6.440408 3.352435 2.058446 35 H 4.436953 4.983663 6.921538 2.504872 5.191137 36 H 4.849120 3.956523 5.445150 3.102244 5.126726 37 H 3.967044 4.681290 7.076198 3.831326 5.918877 38 H 5.102733 4.559085 6.341399 0.973964 2.529205 39 H 6.392795 4.494336 4.501479 2.334555 3.892478 40 H 6.936750 2.579553 2.610207 5.839626 5.011036 41 H 8.311525 5.198501 2.597711 4.765440 5.415942 42 H 5.622404 2.971284 5.771772 4.857490 2.131496 43 H 2.445908 6.799459 11.085398 6.069698 6.575818 44 H 7.890234 6.040249 6.605414 4.672729 3.129770 45 H 4.411812 8.657739 12.627860 6.943217 7.904043 46 H 4.921287 7.551054 10.195866 4.133396 6.444698 47 H 6.764166 10.852122 14.511679 8.464125 9.719020 48 H 7.126623 10.012671 12.471264 6.381411 8.593265 6 7 8 9 10 6 N 0.000000 7 N 5.271976 0.000000 8 N 7.108707 2.270260 0.000000 9 N 7.618083 11.109483 13.244642 0.000000 10 C 3.253278 2.980466 4.403182 10.452715 0.000000 11 C 2.488083 4.477145 5.835946 10.051866 1.558660 12 C 3.639793 2.429950 3.608232 10.566633 1.545949 13 C 4.677503 3.326796 4.136285 11.873865 1.529564 14 C 2.975241 5.401919 6.878843 10.035837 2.540488 15 C 1.299888 4.944299 6.483503 8.876221 2.538422 16 C 5.544309 4.129567 4.244313 12.980171 2.567533 17 C 5.483598 3.639042 4.483397 12.249723 2.547382 18 C 1.377288 6.107862 7.886459 6.864560 4.422915 19 C 6.869503 5.017939 4.690917 14.269867 3.859385 20 C 6.818740 4.610486 4.909839 13.595686 3.840494 21 C 6.157893 2.211131 1.323784 12.683799 3.514665 22 C 2.317767 6.443115 7.921051 7.769479 4.746031 23 C 7.395155 5.196020 4.988110 14.526024 4.326240 24 C 2.450793 6.919087 8.862155 5.400645 5.557343 25 C 6.582825 1.328218 1.355050 12.298551 4.068010 26 C 3.741169 8.000884 9.856871 4.835829 6.807530 27 C 2.832406 6.925890 9.045021 4.838267 5.693661 28 C 4.876670 8.935422 10.883373 3.515069 7.930594 29 C 4.216991 7.983128 10.151175 3.516476 6.993758 30 C 5.076207 8.935546 11.027091 2.593290 8.020760 31 C 6.467120 10.104861 12.226545 1.169045 9.345566 32 H 3.324036 4.947217 5.917369 10.936333 2.138342 33 H 3.084308 2.717770 4.224609 9.604938 2.159663 34 H 4.037072 3.308242 3.924847 11.153317 2.202455 35 H 2.743672 5.335449 7.079513 9.256686 2.812325 36 H 4.020938 5.490862 6.759043 11.002959 2.756676 37 H 3.187635 6.413297 7.840285 10.020104 3.494224 38 H 3.838261 2.038661 4.131149 9.866672 1.932930 39 H 5.240053 3.573830 4.854709 11.538871 2.711061 40 H 7.610897 5.825368 5.183113 15.114427 4.721243 41 H 7.551790 5.213492 5.541594 13.995848 4.712573 42 H 6.457272 3.238489 2.154395 13.233641 3.899333 43 H 3.360555 7.262831 8.640270 7.730280 5.753999 44 H 7.314624 2.102202 2.147199 12.561946 4.908974 45 H 4.100107 8.276564 9.964113 5.639507 7.050156 46 H 2.452204 6.296768 8.460430 5.658891 4.963612 47 H 5.843756 9.823257 11.703906 3.494217 8.888618 48 H 4.849095 8.241294 10.471964 3.496450 7.362975 11 12 13 14 15 11 C 0.000000 12 C 2.545766 0.000000 13 C 2.523971 2.528065 0.000000 14 C 1.524799 3.895343 3.054453 0.000000 15 C 1.500935 2.891971 3.860247 2.486221 0.000000 16 C 3.178946 3.076520 1.394687 3.840796 4.498443 17 C 3.554237 3.652217 1.396525 3.585426 4.891562 18 C 3.666753 4.443579 5.892083 4.265225 2.218323 19 C 4.457007 4.381463 2.451972 4.860562 5.836900 20 C 4.733924 4.810126 2.440669 4.650837 6.150335 21 C 4.799246 2.533262 3.409167 5.987070 5.401153 22 C 3.907441 4.472053 6.144195 4.791364 2.435701 23 C 5.075484 5.078734 2.796740 5.174837 6.523881 24 C 4.929264 5.612312 7.043211 5.291753 3.578520 25 C 5.597430 3.470957 4.016368 6.502263 6.177618 26 C 6.158808 6.676743 8.310825 6.602544 4.722285 27 C 5.217981 5.990117 7.112386 5.282643 4.125630 28 C 7.352482 7.846813 9.432111 7.661841 5.971451 29 C 6.581228 7.269475 8.390733 6.553414 5.510041 30 C 7.543387 8.116218 9.477001 7.649418 6.310358 31 C 8.914990 9.452468 10.782013 8.945744 7.717239 32 H 1.096381 2.809308 2.637341 2.153929 2.110466 33 H 2.851956 1.093980 3.455883 4.176814 2.636240 34 H 2.731767 1.090953 2.896841 4.205616 3.037681 35 H 2.159154 4.170898 3.513954 1.090805 2.740958 36 H 2.167973 4.229352 2.679560 1.093072 3.440512 37 H 2.163954 4.700754 4.003862 1.092230 2.730230 38 H 3.220028 2.427771 2.700182 3.759560 3.739719 39 H 3.730442 3.896475 2.129705 3.573136 4.903359 40 H 5.176643 5.056836 3.427830 5.653369 6.488427 41 H 5.612677 5.724407 3.426225 5.347212 7.002691 42 H 4.941129 2.867755 3.711998 6.209656 5.539168 43 H 4.943459 5.324434 7.137458 5.843321 3.496617 44 H 6.457727 4.454046 4.810885 7.231103 7.034295 45 H 6.338834 6.761510 8.540969 6.941996 4.844959 46 H 4.567540 5.471371 6.301869 4.475549 3.721920 47 H 8.291868 8.708327 10.400010 8.656187 6.867472 48 H 7.049915 7.768989 8.674496 6.855111 6.145796 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648001 6.784584 0.000000 19 C 1.384881 2.785186 8.006868 0.000000 20 C 2.756775 1.390848 8.123788 2.426547 0.000000 21 C 3.395773 4.142119 6.901497 4.112229 4.757711 22 C 6.637459 7.236846 1.376635 7.997538 8.513667 23 C 2.366839 2.386525 8.637347 1.387598 1.386766 24 C 7.931724 7.777575 1.464054 9.279215 9.145937 25 C 4.555318 4.141081 7.402554 5.147184 4.772699 26 C 9.119396 9.112971 2.504134 10.485843 10.482082 27 C 8.177431 7.608706 2.480617 9.467554 8.970187 28 C 10.329014 10.123817 3.773058 11.685452 11.502563 29 C 9.504359 8.787953 3.757789 10.777367 10.137609 30 C 10.511767 9.987413 4.271287 11.827910 11.355543 31 C 11.860742 11.212019 5.695520 13.161785 12.568903 32 H 2.769764 3.845192 4.308264 3.996887 4.817454 33 H 4.133946 4.468103 3.674733 5.458584 5.720877 34 H 2.955159 4.205135 4.693701 4.242399 5.208788 35 H 4.558644 3.784065 4.074830 5.578102 4.945155 36 H 3.377262 2.953002 5.332094 4.160180 3.806530 37 H 4.572823 4.587869 4.289056 5.535616 5.543350 38 H 3.977968 2.869612 4.925958 5.027909 4.181268 39 H 3.351147 1.084853 6.558365 3.869977 2.150150 40 H 2.153822 3.867895 8.670960 1.082761 3.411965 41 H 3.840356 2.165638 8.884572 3.400986 1.083687 42 H 3.303052 4.634154 7.132731 3.951171 5.137015 43 H 7.548997 8.268465 2.220626 8.900414 9.533508 44 H 5.435778 4.669972 8.140761 5.902030 5.185188 45 H 9.208101 9.472276 2.734126 10.582458 10.820531 46 H 7.442648 6.680430 2.669895 8.682113 8.022832 47 H 11.245577 11.139825 4.649464 12.613205 12.519532 48 H 9.872211 8.904729 4.627747 11.087022 10.215559 21 22 23 24 25 21 C 0.000000 22 C 6.811168 0.000000 23 C 4.722641 8.821899 0.000000 24 C 7.996846 2.533623 9.797001 0.000000 25 C 2.085474 7.657770 5.221296 8.220965 0.000000 26 C 8.975680 3.014773 11.080950 1.403953 9.264655 27 C 8.321479 3.777363 9.792260 1.403565 8.229347 28 C 10.092402 4.397544 12.196692 2.425997 10.185569 29 C 9.513342 4.954631 11.033926 2.425621 9.249945 30 C 10.345897 5.213843 12.184918 2.807357 10.186926 31 C 11.616349 6.613818 13.459106 4.231601 11.321720 32 H 4.772592 4.222306 4.852615 5.680368 5.927173 33 H 3.264047 3.769294 6.109419 4.736230 3.892628 34 H 2.652291 4.406714 5.197010 5.998990 4.134161 35 H 6.309711 4.890719 5.710112 4.854125 6.499048 36 H 5.958507 5.810167 4.312596 6.358162 6.442447 37 H 6.869703 4.717857 5.938940 5.299170 7.528116 38 H 3.744987 5.584252 5.076512 5.663465 3.233211 39 H 4.629303 7.201756 3.375180 7.383981 4.209205 40 H 4.574147 8.514395 2.162358 10.004781 5.852328 41 H 5.586482 9.381044 2.143889 9.809229 5.274753 42 H 1.081554 6.846137 4.821310 8.337788 3.146735 43 H 7.523450 1.080755 9.788468 2.939533 8.433271 44 H 3.129726 8.504535 5.764408 8.833650 1.080923 45 H 9.005310 2.708029 11.298424 2.163429 9.504802 46 H 7.782581 4.046317 8.907616 2.146452 7.600769 47 H 10.900844 5.056252 13.176013 3.410022 11.046376 48 H 9.934338 5.899851 11.211920 3.409770 9.474556 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383543 2.788662 0.000000 29 C 2.787182 1.384743 2.426007 0.000000 30 C 2.413718 2.414593 1.404388 1.403219 0.000000 31 C 3.715532 3.717379 2.451626 2.452202 1.424245 32 H 6.802548 6.134683 8.069213 7.512745 8.389320 33 H 5.735477 5.166324 6.872846 6.404023 7.171959 34 H 6.956690 6.575455 8.215546 7.894650 8.640354 35 H 6.226660 4.586532 7.153514 5.775481 6.968925 36 H 7.682762 6.278822 8.727793 7.515737 8.663342 37 H 6.519553 5.389876 7.583538 6.633016 7.641400 38 H 6.927889 5.446629 7.823080 6.541423 7.662166 39 H 8.748764 7.039739 9.653358 8.129162 9.385700 40 H 11.154123 10.297102 12.400803 11.633049 12.630112 41 H 11.172604 9.499908 12.119486 10.590058 11.862606 42 H 9.257089 8.806824 10.450082 10.052408 10.822301 43 H 2.899085 4.318203 4.232869 5.311691 5.285672 44 H 9.878019 8.708667 10.700257 9.626548 10.592018 45 H 1.085881 3.403590 2.131878 3.873017 3.392082 46 H 3.392732 1.084591 3.873160 2.148266 3.401698 47 H 2.147277 3.873560 1.084915 3.408046 2.157970 48 H 3.872203 2.148182 3.408055 1.085039 2.156554 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.496335 3.322719 0.000000 34 H 10.015347 2.573397 1.777340 0.000000 35 H 8.202814 3.060695 4.263229 4.705954 0.000000 36 H 9.932612 2.501383 4.733325 4.522698 1.773713 37 H 8.932994 2.490403 4.906466 4.844709 1.770886 38 H 8.846671 4.030157 2.546806 3.489027 3.451425 39 H 10.543580 4.291803 4.498977 4.655519 3.447720 40 H 13.989533 4.534185 6.139617 4.712623 6.464782 41 H 13.013371 5.791142 6.570373 6.212636 5.494544 42 H 12.137237 4.677217 3.659729 2.547474 6.692848 43 H 6.614330 5.159873 4.579361 5.161739 5.955999 44 H 11.643517 6.868881 4.780329 5.186072 7.113365 45 H 4.581470 6.831840 5.836872 6.879966 6.724069 46 H 4.597563 5.566284 4.771279 6.149367 3.667718 47 H 2.672231 8.948422 7.712893 9.011906 8.193096 48 H 2.672943 8.043787 6.960493 8.488036 5.961155 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954826 4.797091 0.000000 39 H 3.083417 4.625484 2.398795 0.000000 40 H 4.981816 6.206281 6.002992 4.952651 0.000000 41 H 4.464328 6.232669 4.736049 2.502793 4.298690 42 H 6.171951 6.983409 4.554453 5.284472 4.175456 43 H 6.857759 5.701001 6.556925 8.253654 9.350857 44 H 7.131900 8.289283 3.755996 4.578873 6.635513 45 H 8.023929 6.801365 7.374197 9.220117 11.163704 46 H 5.406014 4.699039 4.638969 6.058556 9.561121 47 H 9.732391 8.533908 8.815104 10.695756 13.291446 48 H 7.733733 6.990792 6.712274 8.144499 11.997655 41 42 43 44 45 41 H 0.000000 42 H 6.054376 0.000000 43 H 10.419970 7.492061 0.000000 44 H 5.486237 4.162769 9.282191 0.000000 45 H 11.585271 9.171889 2.222069 10.192736 0.000000 46 H 8.503468 8.320099 4.795479 8.055297 4.295547 47 H 13.159244 11.216701 4.678927 11.566633 2.457334 48 H 10.562753 10.552369 6.336880 9.750561 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302393 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933968 0.0607893 0.0595257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2966030688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000004 -0.000000 0.000005 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2621 190. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3113 591. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 5 cycles NFock= 5 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 0.000000229 -0.000004784 -0.000000465 2 9 -0.000001314 -0.000003008 -0.000002444 3 9 0.000001568 0.000002607 -0.000004233 4 8 -0.000000042 -0.000000274 0.000001358 5 7 0.000000205 -0.000002640 0.000001891 6 7 0.000000503 0.000000389 -0.000002406 7 7 -0.000001767 0.000000541 0.000005474 8 7 -0.000000083 -0.000001258 0.000006013 9 7 0.000001926 0.000003358 0.000003975 10 6 -0.000001454 0.000001764 -0.000002157 11 6 0.000000217 -0.000002515 -0.000001266 12 6 0.000001045 -0.000001706 0.000001689 13 6 0.000002461 0.000000648 -0.000000934 14 6 0.000000275 0.000002896 -0.000003942 15 6 -0.000001206 -0.000001915 -0.000003125 16 6 -0.000000343 -0.000000538 -0.000003367 17 6 -0.000000239 0.000003107 -0.000002396 18 6 0.000000350 -0.000002372 -0.000000441 19 6 0.000000313 -0.000000821 -0.000002929 20 6 0.000002806 0.000004453 -0.000002361 21 6 -0.000002483 -0.000002470 0.000002994 22 6 -0.000001629 -0.000004015 -0.000001396 23 6 -0.000001495 0.000001576 -0.000002548 24 6 -0.000000977 -0.000000728 0.000000685 25 6 0.000000714 0.000000217 0.000005155 26 6 -0.000001205 -0.000002481 0.000002454 27 6 0.000000553 0.000001589 0.000001798 28 6 0.000001830 -0.000000847 0.000002308 29 6 -0.000000030 0.000002884 0.000000247 30 6 0.000000271 0.000001034 0.000003317 31 6 -0.000001308 0.000002409 0.000004724 32 1 0.000000625 -0.000001112 -0.000005102 33 1 -0.000000254 -0.000002045 0.000002741 34 1 -0.000001181 -0.000004005 -0.000000497 35 1 0.000000791 0.000002921 -0.000003777 36 1 0.000000542 0.000002439 -0.000005040 37 1 0.000000405 0.000001219 -0.000005975 38 1 -0.000000016 0.000002636 0.000002490 39 1 0.000000796 0.000004503 -0.000000847 40 1 -0.000000541 -0.000001765 -0.000004610 41 1 0.000000919 0.000005534 -0.000002141 42 1 -0.000000516 -0.000003736 0.000002208 43 1 -0.000001720 -0.000006077 -0.000000395 44 1 0.000000434 0.000001207 0.000006988 45 1 -0.000000703 -0.000003913 0.000000279 46 1 0.000000580 0.000002768 0.000000530 47 1 -0.000000813 -0.000002338 0.000002641 48 1 0.000000959 0.000004667 0.000002836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006988 RMS 0.000002526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002030 RMS 0.000000471 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= -1.07D-09 DEPred=-8.10D-10 R= 1.32D+00 Trust test= 1.32D+00 RLast= 3.60D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00102 0.00267 0.00398 0.00484 0.00539 Eigenvalues --- 0.00933 0.00994 0.01307 0.01526 0.01559 Eigenvalues --- 0.01592 0.01802 0.01866 0.02029 0.02041 Eigenvalues --- 0.02113 0.02121 0.02127 0.02150 0.02170 Eigenvalues --- 0.02171 0.02173 0.02205 0.02208 0.02213 Eigenvalues --- 0.02235 0.02243 0.02258 0.02268 0.02275 Eigenvalues --- 0.02371 0.02459 0.02484 0.03021 0.03920 Eigenvalues --- 0.04603 0.04878 0.05149 0.05430 0.05551 Eigenvalues --- 0.05640 0.05680 0.05931 0.06062 0.06491 Eigenvalues --- 0.07117 0.08290 0.08400 0.09386 0.12284 Eigenvalues --- 0.14699 0.15835 0.15970 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16012 Eigenvalues --- 0.16018 0.16054 0.16164 0.16309 0.17075 Eigenvalues --- 0.17948 0.19148 0.20327 0.21968 0.22293 Eigenvalues --- 0.22706 0.23242 0.23595 0.24006 0.24102 Eigenvalues --- 0.24203 0.24277 0.24686 0.24973 0.25015 Eigenvalues --- 0.25028 0.25318 0.26053 0.26119 0.27233 Eigenvalues --- 0.27674 0.28304 0.29735 0.30148 0.31505 Eigenvalues --- 0.32295 0.33117 0.33482 0.33990 0.34364 Eigenvalues --- 0.34474 0.34578 0.34587 0.34881 0.35337 Eigenvalues --- 0.35357 0.35378 0.35456 0.35532 0.35577 Eigenvalues --- 0.35677 0.35843 0.35921 0.36036 0.36635 Eigenvalues --- 0.36897 0.40682 0.41442 0.42011 0.42240 Eigenvalues --- 0.42985 0.43378 0.44995 0.45670 0.46059 Eigenvalues --- 0.46318 0.46749 0.47065 0.47297 0.47498 Eigenvalues --- 0.47996 0.48430 0.48815 0.50467 0.51689 Eigenvalues --- 0.52518 0.53030 0.54327 0.55370 0.59683 Eigenvalues --- 0.61834 0.64376 1.22546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.90482634D-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= 1.02452872D-03 Quartic linear search produced a step of 0.03112. Iteration 1 RMS(Cart)= 0.00007450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32145 0.00000 -0.00000 -0.00000 -0.00000 3.32145 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 -0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 -0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 0.00000 -0.00000 0.00000 0.00000 1.84053 R7 2.57136 -0.00000 -0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 0.00000 -0.00000 0.00000 0.00000 2.73640 R9 2.54500 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 0.00000 -0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 -0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R15 2.20917 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94544 0.00000 -0.00000 0.00000 0.00000 2.94544 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 -0.00000 -0.00000 -0.00000 -0.00000 2.88145 R20 2.83636 -0.00000 0.00000 0.00000 0.00000 2.83636 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 0.00000 -0.00000 0.00000 0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 -0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 0.00000 -0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 -0.00000 -0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 -0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 -0.00000 -0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 -0.00000 -0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 -0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 0.00000 -0.00000 0.00000 0.00000 2.61452 R44 2.05202 -0.00000 -0.00000 -0.00000 -0.00000 2.05202 R45 2.61678 0.00000 -0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 0.00000 -0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 -0.00000 -0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 -0.00000 -0.00000 -0.00000 2.69143 A1 1.55639 -0.00000 0.00000 -0.00000 -0.00000 1.55639 A2 1.86574 -0.00000 -0.00000 -0.00001 -0.00001 1.86573 A3 2.09028 0.00000 0.00000 0.00000 0.00000 2.09029 A4 1.91125 -0.00000 -0.00000 -0.00000 -0.00000 1.91125 A5 2.26885 0.00000 0.00000 0.00000 0.00000 2.26885 A6 1.95266 -0.00000 -0.00000 -0.00000 -0.00000 1.95266 A7 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A8 1.78444 -0.00000 0.00000 0.00000 0.00000 1.78444 A9 1.86424 -0.00000 0.00000 -0.00000 -0.00000 1.86424 A10 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A11 1.93394 -0.00000 0.00000 -0.00001 -0.00001 1.93393 A12 1.92280 -0.00000 -0.00000 -0.00000 -0.00000 1.92279 A13 1.91332 0.00000 -0.00000 0.00000 0.00000 1.91332 A14 1.92980 -0.00000 0.00000 0.00001 0.00001 1.92981 A15 1.93646 -0.00000 0.00000 0.00000 0.00000 1.93647 A16 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A17 1.84974 0.00000 -0.00000 -0.00000 -0.00000 1.84973 A18 1.92870 0.00000 -0.00000 -0.00000 -0.00000 1.92870 A19 1.90995 0.00000 0.00000 0.00000 0.00000 1.90995 A20 1.87927 -0.00000 -0.00000 -0.00000 -0.00000 1.87927 A21 1.93353 0.00000 -0.00000 0.00000 0.00000 1.93353 A22 1.90103 -0.00000 0.00000 0.00000 0.00000 1.90103 A23 1.87627 -0.00000 0.00000 -0.00000 -0.00000 1.87627 A24 1.89497 0.00000 -0.00000 -0.00000 -0.00000 1.89496 A25 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95704 A26 1.90013 0.00000 0.00000 -0.00000 -0.00000 1.90013 A27 2.14223 0.00000 -0.00000 0.00000 0.00000 2.14224 A28 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A29 2.02935 -0.00000 0.00000 -0.00000 -0.00000 2.02935 A30 1.92285 0.00000 -0.00000 0.00000 0.00000 1.92286 A31 1.93272 -0.00000 0.00000 0.00000 0.00000 1.93272 A32 1.92802 -0.00000 -0.00000 -0.00000 -0.00000 1.92802 A33 1.89578 -0.00000 0.00000 -0.00000 -0.00000 1.89578 A34 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89242 A35 1.89107 0.00000 0.00000 -0.00000 -0.00000 1.89107 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A38 2.18476 0.00000 -0.00000 -0.00000 -0.00000 2.18476 A39 2.07753 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0.00000 1.92848 A58 2.10517 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A59 2.24949 0.00000 0.00000 0.00000 0.00000 2.24950 A60 2.06875 0.00000 -0.00000 0.00000 0.00000 2.06875 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 -0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12292 0.00000 -0.00000 0.00000 0.00000 2.12292 A64 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A65 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A66 2.01711 -0.00000 0.00000 -0.00000 -0.00000 2.01711 A67 2.11503 -0.00000 -0.00000 -0.00000 -0.00000 2.11502 A68 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A69 2.11165 -0.00000 -0.00000 0.00000 0.00000 2.11165 A70 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A71 2.07499 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.11008 0.00000 -0.00000 0.00000 0.00000 2.11008 A73 2.07127 -0.00000 -0.00000 0.00000 0.00000 2.07127 A74 2.10184 -0.00000 0.00000 -0.00000 -0.00000 2.10184 A75 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A76 2.10154 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-3.14056 D119 3.14097 0.00000 0.00000 0.00001 0.00001 3.14097 D120 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 0.00000 -0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 0.00000 -0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000440 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-2.681605D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749514 -1.472907 2.591673 2 9 0 -3.556734 -1.012233 1.734270 3 9 0 -6.955583 -0.992606 -1.493744 4 8 0 -0.810250 0.377260 -1.214071 5 7 0 -2.235596 1.998452 0.849156 6 7 0 1.595686 -1.030320 0.201476 7 7 0 -2.017882 2.782775 -0.241237 8 7 0 -3.912038 3.418833 0.836573 9 7 0 8.778232 0.623508 -1.724932 10 6 0 -1.520867 -0.153341 -0.117477 11 6 0 -0.845205 -1.510798 0.243374 12 6 0 -1.409786 0.829739 1.070453 13 6 0 -2.986928 -0.390488 -0.483513 14 6 0 -0.756604 -2.417729 -0.979179 15 6 0 0.511450 -1.321229 0.856852 16 6 0 -3.938718 -0.807469 0.446744 17 6 0 -3.444491 -0.186674 -1.787115 18 6 0 2.682264 -0.902067 1.038030 19 6 0 -5.273556 -1.016217 0.142561 20 6 0 -4.773441 -0.384817 -2.146403 21 6 0 -3.372154 2.383592 1.460436 22 6 0 2.406598 -1.104606 2.371488 23 6 0 -5.667475 -0.797224 -1.169803 24 6 0 3.989620 -0.576473 0.465090 25 6 0 -3.052060 3.614776 -0.192117 26 6 0 5.137310 -0.464456 1.265930 27 6 0 4.112176 -0.368966 -0.917631 28 6 0 6.366374 -0.156482 0.710278 29 6 0 5.337350 -0.060720 -1.484593 30 6 0 6.477958 0.048479 -0.674585 31 6 0 7.741142 0.364487 -1.251625 32 1 0 -1.489420 -1.977507 0.997838 33 1 0 -0.366597 1.145275 1.165252 34 1 0 -1.728044 0.376304 2.010285 35 1 0 -0.107622 -1.970331 -1.733177 36 1 0 -1.745542 -2.573579 -1.417950 37 1 0 -0.345419 -3.391321 -0.703480 38 1 0 -1.053947 1.317867 -1.280977 39 1 0 -2.721857 0.130913 -2.531323 40 1 0 -5.976828 -1.334807 0.901692 41 1 0 -5.117840 -0.224517 -3.161327 42 1 0 -3.750134 1.889162 2.344986 43 1 0 3.078938 -1.066115 3.216774 44 1 0 -3.177343 4.395973 -0.928616 45 1 0 5.071063 -0.621977 2.338279 46 1 0 3.225953 -0.453511 -1.537146 47 1 0 7.247377 -0.072998 1.337895 48 1 0 5.422553 0.097913 -2.554586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414876 0.000000 3 F 8.734405 4.687497 0.000000 4 O 4.509952 4.262227 6.302370 0.000000 5 N 4.898732 3.404858 6.059198 2.986098 0.000000 6 N 2.573895 5.375613 8.717763 3.126273 4.926629 7 N 5.813320 4.546733 6.340596 2.862041 1.360706 8 N 6.981372 4.535025 5.844171 4.803893 2.197293 9 N 9.353521 12.914841 15.818287 9.605239 11.393894 10 C 3.772980 2.882952 5.668740 1.410330 2.464839 11 C 2.838851 3.134282 6.373603 2.385399 3.822956 12 C 3.504121 2.905667 6.375885 2.404834 1.448042 13 C 4.958770 2.372721 4.139242 2.420967 2.836819 14 C 3.988993 4.144749 6.381464 2.805355 5.003287 15 C 1.757636 4.173184 7.835169 2.986717 4.308899 16 C 5.198369 1.358515 3.591830 3.734863 3.306926 17 C 6.198214 3.618605 3.614326 2.754202 3.631271 18 C 2.544639 6.278693 9.965248 4.348136 5.712620 19 C 6.517982 2.341160 2.346756 4.868606 4.337823 20 C 7.357739 4.115051 2.357353 4.142087 4.592821 21 C 5.756772 3.411844 5.741677 4.212090 1.346759 22 C 1.711740 5.997992 10.129313 5.039868 5.787610 23 C 7.468801 3.596539 1.342510 4.997400 4.865161 24 C 3.977970 7.664735 11.126889 5.173774 6.747671 25 C 6.934405 5.037348 6.177353 4.068367 2.088867 26 C 4.693328 8.723864 12.415023 6.498643 7.784559 27 C 4.984115 8.139936 11.100276 4.987486 7.001458 28 C 6.068092 10.012439 13.528907 7.449290 8.868873 29 C 6.297496 9.506376 12.328207 6.169116 8.187557 30 C 6.767432 10.374138 13.498700 7.315540 9.058157 31 C 8.187174 11.766602 14.761234 8.551484 10.325620 32 H 2.794236 2.397472 6.087441 3.301324 4.048103 33 H 3.183592 3.893019 7.419941 2.539262 2.078698 34 H 3.145773 2.312645 6.440442 3.352434 2.058444 35 H 4.436940 4.983724 6.921549 2.504863 5.191142 36 H 4.849109 3.956603 5.445158 3.102224 5.126734 37 H 3.967017 4.681370 7.076200 3.831315 5.918877 38 H 5.102775 4.559060 6.341361 0.973964 2.529221 39 H 6.392789 4.494340 4.501477 2.334541 3.892531 40 H 6.936771 2.579554 2.610206 5.839619 5.011008 41 H 8.311518 5.198501 2.597709 4.765425 5.415985 42 H 5.622384 2.971275 5.771944 4.857536 2.131497 43 H 2.445904 6.799475 11.085395 6.069720 6.575824 44 H 7.890272 6.040164 6.605395 4.672758 3.129771 45 H 4.411811 8.657714 12.627825 6.943162 7.903885 46 H 4.921287 7.551104 10.195890 4.133460 6.444771 47 H 6.764165 10.852100 14.511647 8.464078 9.718875 48 H 7.126623 10.012707 12.471281 6.381446 8.593297 6 7 8 9 10 6 N 0.000000 7 N 5.271960 0.000000 8 N 7.108680 2.270258 0.000000 9 N 7.618082 11.109449 13.244550 0.000000 10 C 3.253263 2.980456 4.403219 10.452696 0.000000 11 C 2.488085 4.477140 5.835975 10.051868 1.558660 12 C 3.639752 2.429951 3.608237 10.566571 1.545950 13 C 4.677494 3.326762 4.136349 11.873850 1.529561 14 C 2.975251 5.401909 6.878893 10.035855 2.540488 15 C 1.299889 4.944307 6.483506 8.876221 2.538423 16 C 5.544316 4.129502 4.244327 12.980166 2.567534 17 C 5.483577 3.639036 4.483527 12.249703 2.547378 18 C 1.377289 6.107860 7.886417 6.864559 4.422906 19 C 6.869509 5.017874 4.690954 14.269863 3.859385 20 C 6.818723 4.610467 4.909981 13.595669 3.840490 21 C 6.157857 2.211129 1.323784 12.683704 3.514698 22 C 2.317768 6.443142 7.921024 7.769477 4.746033 23 C 7.395150 5.195975 4.988210 14.526014 4.326238 24 C 2.450794 6.919069 8.862092 5.400644 5.557328 25 C 6.582809 1.328218 1.355049 12.298496 4.068025 26 C 3.741172 8.000802 9.856723 4.835828 6.807491 27 C 2.832404 6.925936 9.045036 4.838266 5.693673 28 C 4.876672 8.935343 10.883224 3.515067 7.930558 29 C 4.216990 7.983159 10.151171 3.516476 6.993763 30 C 5.076206 8.935517 11.027008 2.593289 8.020742 31 C 6.467119 10.104828 12.226455 1.169046 9.345547 32 H 3.324039 4.947208 5.917395 10.936336 2.138340 33 H 3.084255 2.717785 4.224600 9.604858 2.159661 34 H 4.037024 3.308241 3.924846 11.153241 2.202456 35 H 2.743676 5.335446 7.079567 9.256699 2.812330 36 H 4.020944 5.490843 6.759111 11.002973 2.756676 37 H 3.187658 6.413288 7.840327 10.020141 3.494223 38 H 3.838256 2.038672 4.131193 9.866660 1.932926 39 H 5.240022 3.573856 4.854861 11.538846 2.711058 40 H 7.610912 5.825292 5.183116 15.114429 4.721246 41 H 7.551767 5.213489 5.541765 13.995828 4.712569 42 H 6.457229 3.238487 2.154395 13.233521 3.899382 43 H 3.360557 7.262876 8.640247 7.730281 5.754006 44 H 7.314613 2.102201 2.147200 12.561903 4.908983 45 H 4.100112 8.276435 9.963903 5.639505 7.050099 46 H 2.452200 6.296882 8.460526 5.658890 4.963654 47 H 5.843760 9.823142 11.703706 3.494217 8.888569 48 H 4.849093 8.241367 10.472013 3.496449 7.362996 11 12 13 14 15 11 C 0.000000 12 C 2.545766 0.000000 13 C 2.523972 2.528071 0.000000 14 C 1.524798 3.895341 3.054461 0.000000 15 C 1.500935 2.891961 3.860248 2.486219 0.000000 16 C 3.178970 3.076518 1.394688 3.840838 4.498459 17 C 3.554220 3.652234 1.396525 3.585401 4.891549 18 C 3.666752 4.443543 5.892075 4.265229 2.218323 19 C 4.457024 4.381467 2.451973 4.860595 5.836912 20 C 4.733910 4.810144 2.440668 4.650819 6.150324 21 C 4.799269 2.533266 3.409231 5.987111 5.401148 22 C 3.907440 4.472042 6.144194 4.791358 2.435700 23 C 5.075484 5.078747 2.796740 5.174845 6.523881 24 C 4.929266 5.612261 7.043200 5.291766 3.578520 25 C 5.597443 3.470962 4.016378 6.502284 6.177628 26 C 6.158810 6.676647 8.310793 6.602577 4.722286 27 C 5.217983 5.990111 7.112398 5.282636 4.125630 28 C 7.352485 7.846719 9.432081 7.661874 5.971452 29 C 6.581230 7.269458 8.390740 6.553412 5.510041 30 C 7.543389 8.116158 9.476987 7.649435 6.310358 31 C 8.914992 9.452406 10.781998 8.945762 7.717238 32 H 1.096379 2.809314 2.637340 2.153929 2.110465 33 H 2.851955 1.093980 3.455883 4.176803 2.636233 34 H 2.731763 1.090952 2.896858 4.205616 3.037657 35 H 2.159155 4.170894 3.513967 1.090805 2.740954 36 H 2.167973 4.229356 2.679571 1.093072 3.440511 37 H 2.163952 4.700751 4.003868 1.092230 2.730227 38 H 3.220026 2.427780 2.700156 3.759544 3.739734 39 H 3.730413 3.896496 2.129706 3.573086 4.903338 40 H 5.176670 5.056839 3.427832 5.653418 6.488448 41 H 5.612656 5.724428 3.426225 5.347179 7.002674 42 H 4.941166 2.867760 3.712102 6.209719 5.539157 43 H 4.943455 5.324434 7.137460 5.843310 3.496614 44 H 6.457737 4.454050 4.810881 7.231118 7.034308 45 H 6.338838 6.761380 8.540921 6.942043 4.844961 46 H 4.567542 5.471414 6.301905 4.475516 3.721920 47 H 8.291872 8.708210 10.399968 8.656230 6.867473 48 H 7.049917 7.768998 8.674518 6.855097 6.145796 16 17 18 19 20 16 C 0.000000 17 C 2.370606 0.000000 18 C 6.648005 6.784568 0.000000 19 C 1.384881 2.785188 8.006870 0.000000 20 C 2.756775 1.390847 8.123774 2.426548 0.000000 21 C 3.395797 4.142232 6.901446 4.112277 4.757834 22 C 6.637467 7.236838 1.376635 7.997543 8.513659 23 C 2.366839 2.386525 8.637341 1.387598 1.386767 24 C 7.931724 7.777557 1.464053 9.279215 9.145921 25 C 4.555278 4.141140 7.402540 5.147150 4.772749 26 C 9.119376 9.112934 2.504135 10.485825 10.482049 27 C 8.177451 7.608710 2.480616 9.467572 8.970191 28 C 10.328995 10.123782 3.773060 11.685436 11.502532 29 C 9.504375 8.787953 3.757789 10.777381 10.137610 30 C 10.511763 9.987393 4.271286 11.827907 11.355526 31 C 11.860737 11.211999 5.695518 13.161780 12.568885 32 H 2.769793 3.845173 4.308264 3.996906 4.817437 33 H 4.133946 4.468108 3.674690 5.458589 5.720884 34 H 2.955175 4.205161 4.693648 4.242424 5.208819 35 H 4.558684 3.784050 4.074830 5.578136 4.945147 36 H 3.377314 2.952970 5.332097 4.160223 3.806507 37 H 4.572866 4.587840 4.289069 5.535652 5.543327 38 H 3.977937 2.869586 4.925970 5.027873 4.181236 39 H 3.351149 1.084854 6.558343 3.869978 2.150149 40 H 2.153824 3.867897 8.670971 1.082761 3.411965 41 H 3.840356 2.165637 8.884554 3.400987 1.083687 42 H 3.303137 4.634304 7.132660 3.951293 5.137189 43 H 7.549004 8.268461 2.220627 8.900417 9.533503 44 H 5.435726 4.670015 8.140757 5.901976 5.185218 45 H 9.208065 9.472224 2.734128 10.582426 10.820484 46 H 7.442689 6.680458 2.669894 8.682149 8.022856 47 H 11.245547 11.139778 4.649465 12.613177 12.519490 48 H 9.872239 8.904745 4.627747 11.087048 10.215573 21 22 23 24 25 21 C 0.000000 22 C 6.811131 0.000000 23 C 4.722737 8.821897 0.000000 24 C 7.996775 2.533622 9.796994 0.000000 25 C 2.085475 7.657779 5.221303 8.220933 0.000000 26 C 8.975533 3.014771 11.080925 1.403953 9.264546 27 C 8.321477 3.777363 9.792271 1.403565 8.229390 28 C 10.092256 4.397543 12.196670 2.425998 10.185460 29 C 9.513323 4.954631 11.033934 2.425621 9.249971 30 C 10.345809 5.213841 12.184908 2.807356 10.186878 31 C 11.616256 6.613815 13.459096 4.231599 11.321667 32 H 4.772617 4.222301 4.852615 5.680370 5.927180 33 H 3.264037 3.769294 6.109426 4.736166 3.892633 34 H 2.652289 4.406679 5.197041 5.998925 4.134162 35 H 6.309752 4.890711 5.710125 4.854133 6.499076 36 H 5.958567 5.810162 4.312606 6.358172 6.442468 37 H 6.869737 4.717848 5.938946 5.299198 7.528134 38 H 3.745024 5.584286 5.076476 5.663466 3.233243 39 H 4.629427 7.201744 3.375180 7.383956 4.209302 40 H 4.574168 8.514407 2.162357 10.004788 5.852270 41 H 5.586622 9.381032 2.143889 9.809210 5.274829 42 H 1.081554 6.846072 4.821473 8.337696 3.146735 43 H 7.523416 1.080755 9.788467 2.939534 8.433292 44 H 3.129728 8.504555 5.764392 8.833629 1.080923 45 H 9.005108 2.708027 11.298387 2.163429 9.504636 46 H 7.782652 4.046318 8.907645 2.146452 7.600888 47 H 10.900655 5.056251 13.175980 3.410023 11.046221 48 H 9.934365 5.899852 11.211941 3.409771 9.474632 26 27 28 29 30 26 C 0.000000 27 C 2.414116 0.000000 28 C 1.383543 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403219 0.000000 31 C 3.715531 3.717378 2.451624 2.452201 1.424244 32 H 6.802555 6.134681 8.069220 7.512745 8.389323 33 H 5.735361 5.166308 6.872733 6.403992 7.171882 34 H 6.956582 6.575431 8.215441 7.894616 8.640281 35 H 6.226685 4.586522 7.153540 5.775476 6.968936 36 H 7.682790 6.278814 8.727822 7.515734 8.663356 37 H 6.519619 5.389866 7.583605 6.633016 7.641436 38 H 6.927848 5.446674 7.823040 6.541456 7.662157 39 H 8.748720 7.039737 9.653316 8.129157 9.385674 40 H 11.154114 10.297126 12.400795 11.633069 12.630116 41 H 11.172568 9.499907 12.119452 10.590055 11.862586 42 H 9.256919 8.806801 10.449912 10.052368 10.822190 43 H 2.899083 4.318206 4.232870 5.311694 5.285672 44 H 9.877918 8.708723 10.700157 9.626590 10.591982 45 H 1.085880 3.403590 2.131877 3.873018 3.392081 46 H 3.392733 1.084591 3.873162 2.148265 3.401697 47 H 2.147277 3.873561 1.084914 3.408048 2.157971 48 H 3.872204 2.148182 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785106 0.000000 33 H 8.496255 3.322729 0.000000 34 H 10.015272 2.573405 1.777340 0.000000 35 H 8.202827 3.060696 4.263209 4.705950 0.000000 36 H 9.932627 2.501386 4.733318 4.522710 1.773713 37 H 8.933031 2.490400 4.906456 4.844705 1.770886 38 H 8.846660 4.030153 2.546817 3.489034 3.451414 39 H 10.543554 4.291773 4.498983 4.655544 3.447678 40 H 13.989535 4.534219 6.139623 4.712647 6.464828 41 H 13.013351 5.791119 6.570382 6.212670 5.494521 42 H 12.137120 4.677261 3.659709 2.547472 6.692906 43 H 6.614330 5.159865 4.579378 5.161711 5.955987 44 H 11.643476 6.868883 4.780336 5.186072 7.113391 45 H 4.581467 6.831851 5.836722 6.879826 6.724105 46 H 4.597562 5.566279 4.771319 6.149386 3.667682 47 H 2.672230 8.948431 7.712755 9.011779 8.193129 48 H 2.672943 8.043784 6.960490 8.488026 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954797 4.797080 0.000000 39 H 3.083354 4.625430 2.398781 0.000000 40 H 4.981875 6.206335 6.002957 4.952653 0.000000 41 H 4.464286 6.232629 4.736020 2.502792 4.298689 42 H 6.172045 6.983462 4.554494 5.284618 4.175553 43 H 6.857749 5.700982 6.556972 8.253649 9.350866 44 H 7.131911 8.289296 3.756022 4.578960 6.635433 45 H 8.023971 6.801459 7.374128 9.220058 11.163683 46 H 5.405984 4.698982 4.639067 6.058579 9.561161 47 H 9.732429 8.533993 8.815043 10.695703 13.291427 48 H 7.733718 6.990769 6.712334 8.144510 11.997685 41 42 43 44 45 41 H 0.000000 42 H 6.054564 0.000000 43 H 10.419963 7.491990 0.000000 44 H 5.486297 4.162770 9.282226 0.000000 45 H 11.585222 9.171662 2.222066 10.192577 0.000000 46 H 8.503486 8.320148 4.795483 8.055433 4.295548 47 H 13.159200 11.216486 4.678926 11.566484 2.457333 48 H 10.562764 10.552373 6.336884 9.750657 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933939 0.0607894 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2957774051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000003 0.000002 0.000003 Rot= 1.000000 -0.000004 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 1460 486. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 5 cycles NFock= 5 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 -0.000000176 -0.000004975 -0.000000820 2 9 -0.000000489 -0.000003305 -0.000002792 3 9 0.000000776 0.000002568 -0.000004330 4 8 0.000000725 0.000001504 0.000001161 5 7 -0.000001258 -0.000001503 0.000001929 6 7 -0.000000418 -0.000000664 -0.000000822 7 7 -0.000000670 0.000000130 0.000004273 8 7 -0.000001509 -0.000002757 0.000005614 9 7 0.000001010 0.000003231 0.000004450 10 6 -0.000000672 0.000001603 -0.000002205 11 6 0.000000945 -0.000001446 -0.000001554 12 6 0.000000715 -0.000001936 0.000000592 13 6 0.000000858 0.000000514 -0.000000179 14 6 0.000000190 0.000002447 -0.000004272 15 6 -0.000000983 -0.000001177 -0.000004074 16 6 0.000000344 -0.000000556 -0.000003612 17 6 0.000000020 0.000003044 -0.000001918 18 6 0.000000580 -0.000001760 -0.000000181 19 6 -0.000000453 -0.000000501 -0.000003811 20 6 0.000001913 0.000003983 -0.000002411 21 6 -0.000000669 -0.000001050 0.000003726 22 6 -0.000001480 -0.000003996 -0.000001387 23 6 -0.000000379 0.000001637 -0.000002499 24 6 -0.000000492 -0.000000874 0.000000677 25 6 0.000002086 -0.000000312 0.000006112 26 6 -0.000000982 -0.000002311 0.000001490 27 6 0.000000516 0.000001650 0.000001726 28 6 0.000000495 -0.000000987 0.000001740 29 6 0.000000477 0.000002819 0.000001440 30 6 0.000000172 0.000001129 0.000003214 31 6 -0.000000004 0.000002560 0.000003942 32 1 -0.000000358 -0.000001888 -0.000004176 33 1 -0.000000590 -0.000001912 0.000002719 34 1 -0.000001231 -0.000004162 -0.000000104 35 1 0.000000566 0.000002905 -0.000003371 36 1 0.000000438 0.000002421 -0.000005095 37 1 0.000000408 0.000001087 -0.000006083 38 1 0.000000337 0.000002481 0.000002330 39 1 0.000000677 0.000004321 -0.000000562 40 1 -0.000000301 -0.000001768 -0.000004462 41 1 0.000000957 0.000005546 -0.000002038 42 1 -0.000000976 -0.000004243 0.000002248 43 1 -0.000001365 -0.000005951 -0.000000448 44 1 0.000000252 0.000001398 0.000007035 45 1 -0.000000861 -0.000004103 0.000000880 46 1 0.000000496 0.000002788 0.000000540 47 1 -0.000000658 -0.000002328 0.000002697 48 1 0.000001022 0.000004697 0.000002670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007035 RMS 0.000002462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001188 RMS 0.000000283 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.21D-10 DEPred=-2.68D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.13D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00106 0.00244 0.00341 0.00486 0.00531 Eigenvalues --- 0.00863 0.00995 0.01305 0.01511 0.01572 Eigenvalues --- 0.01582 0.01802 0.01873 0.02029 0.02041 Eigenvalues --- 0.02112 0.02120 0.02129 0.02151 0.02171 Eigenvalues --- 0.02172 0.02188 0.02206 0.02210 0.02214 Eigenvalues --- 0.02235 0.02245 0.02258 0.02267 0.02276 Eigenvalues --- 0.02371 0.02436 0.02460 0.03121 0.03951 Eigenvalues --- 0.04661 0.04945 0.05218 0.05485 0.05635 Eigenvalues --- 0.05678 0.05816 0.05978 0.06147 0.06729 Eigenvalues --- 0.07195 0.08325 0.08402 0.09407 0.12411 Eigenvalues --- 0.14739 0.15792 0.15907 0.15995 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16040 0.16059 0.16165 0.16328 0.17152 Eigenvalues --- 0.17778 0.19314 0.20222 0.21912 0.22057 Eigenvalues --- 0.22722 0.22885 0.23510 0.23815 0.24142 Eigenvalues --- 0.24232 0.24357 0.24706 0.24951 0.25013 Eigenvalues --- 0.25130 0.25821 0.26103 0.26185 0.27222 Eigenvalues --- 0.27728 0.28247 0.29791 0.30866 0.31887 Eigenvalues --- 0.32412 0.33036 0.33515 0.33963 0.34368 Eigenvalues --- 0.34445 0.34530 0.34593 0.34925 0.35341 Eigenvalues --- 0.35367 0.35381 0.35453 0.35503 0.35576 Eigenvalues --- 0.35679 0.35866 0.35940 0.36195 0.36597 Eigenvalues --- 0.37102 0.40693 0.41451 0.42046 0.42252 Eigenvalues --- 0.43040 0.43230 0.44884 0.45305 0.46086 Eigenvalues --- 0.46489 0.46802 0.47040 0.47284 0.47540 Eigenvalues --- 0.47995 0.48654 0.49153 0.50845 0.51405 Eigenvalues --- 0.52342 0.53008 0.54335 0.55358 0.60147 Eigenvalues --- 0.62465 0.64295 1.22374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.68632869D-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= 1.06276338D-03 Quartic linear search produced a step of 0.17396. Iteration 1 RMS(Cart)= 0.00003158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32145 0.00000 -0.00000 0.00000 0.00000 3.32145 R2 3.23472 -0.00000 -0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 -0.00000 0.00000 0.00000 2.56722 R4 2.53698 -0.00000 -0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 -0.00000 -0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 -0.00000 -0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 0.00000 0.00000 2.45644 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 -0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94544 0.00000 0.00000 0.00000 0.00000 2.94544 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 -0.00000 -0.00000 -0.00000 -0.00000 2.88145 R20 2.83636 -0.00000 0.00000 -0.00000 -0.00000 2.83636 R21 2.07186 -0.00000 -0.00000 -0.00000 -0.00000 2.07185 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 -0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 0.00000 2.06132 R27 2.06561 0.00000 -0.00000 0.00000 0.00000 2.06561 R28 2.06402 0.00000 -0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 -0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 -0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 0.00000 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1.55639 A2 1.86573 -0.00000 -0.00000 -0.00000 -0.00000 1.86573 A3 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A4 1.91125 0.00000 -0.00000 0.00000 0.00000 1.91125 A5 2.26885 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95266 0.00000 -0.00000 0.00000 -0.00000 1.95266 A7 1.77915 -0.00000 0.00000 -0.00000 -0.00000 1.77915 A8 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A9 1.86424 -0.00000 -0.00000 0.00000 0.00000 1.86424 A10 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A11 1.93393 0.00000 -0.00000 0.00001 0.00000 1.93394 A12 1.92279 -0.00000 -0.00000 -0.00001 -0.00001 1.92279 A13 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A14 1.92981 -0.00000 0.00000 0.00000 0.00000 1.92981 A15 1.93647 -0.00000 0.00000 -0.00000 0.00000 1.93647 A16 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A17 1.84973 0.00000 -0.00000 -0.00000 -0.00000 1.84973 A18 1.92870 0.00000 -0.00000 0.00000 0.00000 1.92870 A19 1.90995 -0.00000 0.00000 -0.00000 -0.00000 1.90995 A20 1.87927 -0.00000 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0.00000 0.00061 D118 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14098 D120 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 0.00000 -0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.164335D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749511 -1.472944 2.591662 2 9 0 -3.556736 -1.012201 1.734263 3 9 0 -6.955582 -0.992623 -1.493754 4 8 0 -0.810243 0.377251 -1.214083 5 7 0 -2.235588 1.998451 0.849154 6 7 0 1.595679 -1.030318 0.201469 7 7 0 -2.017901 2.782756 -0.241256 8 7 0 -3.911986 3.418883 0.836640 9 7 0 8.778225 0.623536 -1.724917 10 6 0 -1.520867 -0.153343 -0.117491 11 6 0 -0.845213 -1.510803 0.243367 12 6 0 -1.409780 0.829734 1.070440 13 6 0 -2.986928 -0.390488 -0.483527 14 6 0 -0.756622 -2.417743 -0.979180 15 6 0 0.511444 -1.321240 0.856842 16 6 0 -3.938720 -0.807454 0.446734 17 6 0 -3.444490 -0.186697 -1.787134 18 6 0 2.682258 -0.902077 1.038025 19 6 0 -5.273558 -1.016207 0.142554 20 6 0 -4.773439 -0.384845 -2.146419 21 6 0 -3.372102 2.383635 1.460490 22 6 0 2.406594 -1.104638 2.371479 23 6 0 -5.667475 -0.797235 -1.169814 24 6 0 3.989614 -0.576472 0.465089 25 6 0 -3.052048 3.614792 -0.192090 26 6 0 5.137297 -0.464428 1.265936 27 6 0 4.112176 -0.368982 -0.917633 28 6 0 6.366360 -0.156446 0.710288 29 6 0 5.337349 -0.060727 -1.484592 30 6 0 6.477950 0.048497 -0.674577 31 6 0 7.741134 0.364514 -1.251613 32 1 0 -1.489431 -1.977501 0.997834 33 1 0 -0.366590 1.145266 1.165240 34 1 0 -1.728039 0.376295 2.010269 35 1 0 -0.107636 -1.970357 -1.733182 36 1 0 -1.745561 -2.573587 -1.417949 37 1 0 -0.345446 -3.391337 -0.703474 38 1 0 -1.053947 1.317856 -1.280999 39 1 0 -2.721856 0.130875 -2.531348 40 1 0 -5.976832 -1.334784 0.901689 41 1 0 -5.117837 -0.224563 -3.161347 42 1 0 -3.750051 1.889231 2.345067 43 1 0 3.078935 -1.066168 3.216765 44 1 0 -3.177343 4.395982 -0.928593 45 1 0 5.071044 -0.621930 2.338287 46 1 0 3.225958 -0.453546 -1.537153 47 1 0 7.247358 -0.072940 1.337909 48 1 0 5.422558 0.097893 -2.554587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414882 0.000000 3 F 8.734403 4.687497 0.000000 4 O 4.509962 4.262223 6.302377 0.000000 5 N 4.898748 3.404831 6.059214 2.986109 0.000000 6 N 2.573896 5.375608 8.717755 3.126260 4.926616 7 N 5.813345 4.546690 6.340577 2.862042 1.360704 8 N 6.981378 4.535023 5.844279 4.803936 2.197293 9 N 9.353520 12.914830 15.818283 9.605224 11.393872 10 C 3.772993 2.882949 5.668740 1.410330 2.464842 11 C 2.838850 3.134283 6.373594 2.385400 3.822955 12 C 3.504137 2.905651 6.375892 2.404835 1.448042 13 C 4.958778 2.372720 4.139243 2.420970 2.836825 14 C 3.988984 4.144750 6.381446 2.805360 5.003290 15 C 1.757638 4.173184 7.835162 2.986714 4.308897 16 C 5.198375 1.358515 3.591830 3.734864 3.306917 17 C 6.198220 3.618604 3.614326 2.754212 3.631298 18 C 2.544639 6.278688 9.965243 4.348130 5.712613 19 C 6.517983 2.341160 2.346757 4.868610 4.337822 20 C 7.357741 4.115050 2.357353 4.142096 4.592847 21 C 5.756774 3.411854 5.741777 4.212130 1.346760 22 C 1.711739 5.997990 10.129309 5.039871 5.787615 23 C 7.468801 3.596539 1.342510 4.997407 4.865176 24 C 3.977969 7.664728 11.126884 5.173764 6.747656 25 C 6.934420 5.037322 6.177393 4.068394 2.088864 26 C 4.693327 8.723852 12.415015 6.498627 7.784530 27 C 4.984115 8.139933 11.100275 4.987480 7.001456 28 C 6.068091 10.012427 13.528900 7.449273 8.868843 29 C 6.297497 9.506371 12.328206 6.169108 8.187549 30 C 6.767430 10.374128 13.498695 7.315525 9.058136 31 C 8.187173 11.766591 14.761229 8.551469 10.325597 32 H 2.794231 2.397474 6.087430 3.301323 4.048092 33 H 3.183612 3.893005 7.419948 2.539262 2.078699 34 H 3.145784 2.312625 6.440444 3.352432 2.058442 35 H 4.436935 4.983726 6.921535 2.504872 5.191153 36 H 4.849101 3.956605 5.445136 3.102229 5.126735 37 H 3.967000 4.681371 7.076176 3.831320 5.918877 38 H 5.102797 4.559049 6.341362 0.973965 2.529236 39 H 6.392797 4.494340 4.501476 2.334556 3.892568 40 H 6.936771 2.579555 2.610206 5.839623 5.011000 41 H 8.311519 5.198500 2.597707 4.765436 5.416019 42 H 5.622374 2.971323 5.772093 4.857582 2.131498 43 H 2.445901 6.799474 11.085392 6.069727 6.575836 44 H 7.890290 6.040131 6.605419 4.672780 3.129767 45 H 4.411810 8.657699 12.627814 6.943143 7.903846 46 H 4.921288 7.551106 10.195893 4.133463 6.444783 47 H 6.764164 10.852085 14.511638 8.464058 9.718838 48 H 7.126624 10.012705 12.471284 6.381441 8.593298 6 7 8 9 10 6 N 0.000000 7 N 5.271954 0.000000 8 N 7.108671 2.270259 0.000000 9 N 7.618082 11.109448 13.244509 0.000000 10 C 3.253257 2.980442 4.403251 10.452686 0.000000 11 C 2.488086 4.477131 5.835998 10.051871 1.558661 12 C 3.639737 2.429949 3.608240 10.566550 1.545950 13 C 4.677487 3.326737 4.136409 11.873842 1.529561 14 C 2.975264 5.401901 6.878933 10.035876 2.540489 15 C 1.299890 4.944309 6.483511 8.876221 2.538425 16 C 5.544312 4.129465 4.244368 12.980158 2.567533 17 C 5.483570 3.639030 4.483631 12.249699 2.547380 18 C 1.377289 6.107868 7.886400 6.864558 4.422904 19 C 6.869504 5.017841 4.691018 14.269857 3.859384 20 C 6.818715 4.610459 4.910101 13.595665 3.840490 21 C 6.157845 2.211130 1.323783 12.683659 3.514733 22 C 2.317769 6.443165 7.921012 7.769475 4.746039 23 C 7.395144 5.195954 4.988311 14.526011 4.326239 24 C 2.450795 6.919073 8.862065 5.400643 5.557322 25 C 6.582803 1.328217 1.355050 12.298477 4.068036 26 C 3.741174 8.000793 9.856669 4.835827 6.807480 27 C 2.832405 6.925950 9.045031 4.838265 5.693672 28 C 4.876674 8.935334 10.883168 3.515066 7.930547 29 C 4.216991 7.983169 10.151158 3.516475 6.993759 30 C 5.076207 8.935515 11.026970 2.593289 8.020733 31 C 6.467118 10.104825 12.226413 1.169046 9.345537 32 H 3.324042 4.947188 5.917408 10.936340 2.138339 33 H 3.084237 2.717800 4.224589 9.604834 2.159662 34 H 4.037006 3.308238 3.924840 11.153221 2.202453 35 H 2.743689 5.335451 7.079617 9.256721 2.812333 36 H 4.020955 5.490827 6.759162 11.002995 2.756676 37 H 3.187679 6.413281 7.840361 10.020177 3.494223 38 H 3.838249 2.038677 4.131235 9.866649 1.932923 39 H 5.240016 3.573870 4.854972 11.538843 2.711062 40 H 7.610908 5.825254 5.183162 15.114423 4.721245 41 H 7.551759 5.213492 5.541902 13.995826 4.712571 42 H 6.457213 3.238487 2.154393 13.233460 3.899431 43 H 3.360557 7.262910 8.640235 7.730280 5.754015 44 H 7.314610 2.102198 2.147200 12.561891 4.908987 45 H 4.100114 8.276417 9.963832 5.639504 7.050086 46 H 2.452200 6.296909 8.460547 5.658890 4.963659 47 H 5.843761 9.823126 11.703635 3.494215 8.888556 48 H 4.849093 8.241384 10.472015 3.496449 7.362995 11 12 13 14 15 11 C 0.000000 12 C 2.545761 0.000000 13 C 2.523970 2.528072 0.000000 14 C 1.524798 3.895338 3.054456 0.000000 15 C 1.500935 2.891957 3.860246 2.486219 0.000000 16 C 3.178969 3.076513 1.394688 3.840834 4.498458 17 C 3.554213 3.652247 1.396526 3.585385 4.891545 18 C 3.666754 4.443534 5.892072 4.265238 2.218323 19 C 4.457020 4.381466 2.451974 4.860586 5.836909 20 C 4.733900 4.810155 2.440668 4.650799 6.150317 21 C 4.799292 2.533270 3.409298 5.987149 5.401150 22 C 3.907439 4.472047 6.144196 4.791356 2.435700 23 C 5.075477 5.078753 2.796742 5.174830 6.523876 24 C 4.929268 5.612246 7.043195 5.291781 3.578521 25 C 5.597452 3.470962 4.016397 6.502305 6.177633 26 C 6.158813 6.676622 8.310783 6.602595 4.722287 27 C 5.217987 5.990104 7.112397 5.282652 4.125631 28 C 7.352489 7.846694 9.432072 7.661896 5.971454 29 C 6.581234 7.269447 8.390737 6.553430 5.510042 30 C 7.543392 8.116138 9.476979 7.649455 6.310358 31 C 8.914995 9.452384 10.781989 8.945782 7.717238 32 H 1.096378 2.809303 2.637336 2.153928 2.110464 33 H 2.851952 1.093980 3.455885 4.176804 2.636229 34 H 2.731751 1.090951 2.896856 4.205603 3.037648 35 H 2.159156 4.170897 3.513965 1.090805 2.740956 36 H 2.167973 4.229352 2.679563 1.093072 3.440512 37 H 2.163951 4.700746 4.003861 1.092230 2.730229 38 H 3.220027 2.427786 2.700151 3.759547 3.739739 39 H 3.730407 3.896514 2.129708 3.573069 4.903336 40 H 5.176667 5.056835 3.427833 5.653411 6.488445 41 H 5.612646 5.724443 3.426226 5.347157 7.002668 42 H 4.941200 2.867765 3.712199 6.209771 5.539159 43 H 4.943454 5.324445 7.137464 5.843304 3.496613 44 H 6.457742 4.454048 4.810887 7.231134 7.034314 45 H 6.338839 6.761349 8.540908 6.942062 4.844963 46 H 4.567546 5.471418 6.301909 4.475528 3.721920 47 H 8.291874 8.708180 10.399956 8.656252 6.867475 48 H 7.049922 7.768992 8.674518 6.855114 6.145797 16 17 18 19 20 16 C 0.000000 17 C 2.370606 0.000000 18 C 6.648002 6.784566 0.000000 19 C 1.384881 2.785188 8.006866 0.000000 20 C 2.756773 1.390846 8.123769 2.426548 0.000000 21 C 3.395851 4.142331 6.901424 4.112348 4.757943 22 C 6.637467 7.236841 1.376635 7.997540 8.513658 23 C 2.366839 2.386526 8.637337 1.387598 1.386768 24 C 7.931719 7.777553 1.464053 9.279210 9.145916 25 C 4.555276 4.141195 7.402537 5.147159 4.772808 26 C 9.119366 9.112927 2.504135 10.485816 10.482041 27 C 8.177450 7.608710 2.480616 9.467571 8.970191 28 C 10.328986 10.123775 3.773060 11.685427 11.502524 29 C 9.504372 8.787952 3.757789 10.777379 10.137608 30 C 10.511756 9.987388 4.271285 11.827901 11.355521 31 C 11.860728 11.211993 5.695517 13.161774 12.568880 32 H 2.769790 3.845164 4.308265 3.996899 4.817425 33 H 4.133942 4.468121 3.674679 5.458588 5.720895 34 H 2.955167 4.205168 4.693636 4.242419 5.208824 35 H 4.558682 3.784039 4.074840 5.578130 4.945132 36 H 3.377309 2.952948 5.332105 4.160212 3.806482 37 H 4.572860 4.587822 4.289083 5.535638 5.543302 38 H 3.977929 2.869590 4.925972 5.027869 4.181239 39 H 3.351149 1.084853 6.558343 3.869979 2.150147 40 H 2.153825 3.867897 8.670967 1.082761 3.411964 41 H 3.840355 2.165637 8.884550 3.400986 1.083687 42 H 3.303236 4.634429 7.132626 3.951418 5.137334 43 H 7.549005 8.268467 2.220628 8.900416 9.533505 44 H 5.435712 4.670054 8.140758 5.901971 5.185261 45 H 9.208053 9.472214 2.734129 10.582414 10.820473 46 H 7.442692 6.680462 2.669893 8.682153 8.022860 47 H 11.245534 11.139769 4.649466 12.613166 12.519480 48 H 9.872239 8.904746 4.627747 11.087050 10.215576 21 22 23 24 25 21 C 0.000000 22 C 6.811114 0.000000 23 C 4.722835 8.821895 0.000000 24 C 7.996744 2.533621 9.796990 0.000000 25 C 2.085474 7.657785 5.221340 8.220923 0.000000 26 C 8.975476 3.014770 11.080917 1.403953 9.264515 27 C 8.321466 3.777362 9.792271 1.403565 8.229397 28 C 10.092198 4.397542 12.196663 2.425998 10.185428 29 C 9.513304 4.954631 11.033934 2.425622 9.249972 30 C 10.345768 5.213840 12.184904 2.807355 10.186860 31 C 11.616211 6.613813 13.459091 4.231598 11.321646 32 H 4.772631 4.222298 4.852605 5.680373 5.927178 33 H 3.264021 3.769301 6.109433 4.736148 3.892633 34 H 2.652285 4.406679 5.197043 5.998908 4.134156 35 H 6.309796 4.890712 5.710115 4.854150 6.499109 36 H 5.958615 5.810161 4.312587 6.358186 6.442490 37 H 6.869766 4.717844 5.938925 5.299222 7.528151 38 H 3.745062 5.584302 5.076476 5.663463 3.233272 39 H 4.629527 7.201750 3.375180 7.383955 4.209375 40 H 4.574223 8.514404 2.162356 10.004783 5.852266 41 H 5.586740 9.381032 2.143889 9.809207 5.274905 42 H 1.081553 6.846037 4.821618 8.337650 3.146734 43 H 7.523398 1.080755 9.788467 2.939534 8.433304 44 H 3.129727 8.504567 5.764412 8.833624 1.080923 45 H 9.005035 2.708026 11.298376 2.163430 9.504590 46 H 7.782663 4.046318 8.907649 2.146451 7.600916 47 H 10.900583 5.056250 13.175970 3.410023 11.046177 48 H 9.934359 5.899852 11.211944 3.409771 9.474646 26 27 28 29 30 26 C 0.000000 27 C 2.414116 0.000000 28 C 1.383544 2.788664 0.000000 29 C 2.787185 1.384742 2.426010 0.000000 30 C 2.413718 2.414591 1.404388 1.403220 0.000000 31 C 3.715530 3.717377 2.451623 2.452201 1.424243 32 H 6.802558 6.134685 8.069224 7.512749 8.389326 33 H 5.735331 5.166299 6.872703 6.403979 7.171858 34 H 6.956557 6.575421 8.215416 7.894603 8.640261 35 H 6.226704 4.586539 7.153562 5.775495 6.968957 36 H 7.682807 6.278829 8.727843 7.515752 8.663375 37 H 6.519651 5.389889 7.583640 6.633044 7.641468 38 H 6.927836 5.446677 7.823027 6.541453 7.662147 39 H 8.748716 7.039739 9.653312 8.129157 9.385671 40 H 11.154104 10.297125 12.400786 11.633067 12.630110 41 H 11.172562 9.499908 12.119447 10.590055 11.862583 42 H 9.256845 8.806779 10.449836 10.052336 10.822133 43 H 2.899083 4.318207 4.232870 5.311696 5.285672 44 H 9.877894 8.708737 10.700132 9.626598 10.591971 45 H 1.085879 3.403590 2.131877 3.873019 3.392080 46 H 3.392733 1.084591 3.873162 2.148265 3.401696 47 H 2.147278 3.873561 1.084914 3.408049 2.157971 48 H 3.872205 2.148182 3.408058 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785110 0.000000 33 H 8.496230 3.322720 0.000000 34 H 10.015251 2.573386 1.777340 0.000000 35 H 8.202848 3.060695 4.263216 4.705944 0.000000 36 H 9.932647 2.501385 4.733317 4.522697 1.773713 37 H 8.933065 2.490398 4.906455 4.844689 1.770886 38 H 8.846648 4.030150 2.546828 3.489038 3.451423 39 H 10.543550 4.291765 4.499003 4.655555 3.447665 40 H 13.989528 4.534214 6.139619 4.712640 6.464824 41 H 13.013348 5.791106 6.570398 6.212678 5.494503 42 H 12.137058 4.677291 3.659684 2.547469 6.692961 43 H 6.614329 5.159859 4.579392 5.161718 5.955986 44 H 11.643463 6.868876 4.780338 5.186066 7.113420 45 H 4.581466 6.831853 5.836684 6.879795 6.724124 46 H 4.597561 5.566282 4.771323 6.149384 3.667696 47 H 2.672229 8.948435 7.712719 9.011750 8.193151 48 H 2.672943 8.043789 6.960483 8.488018 5.961158 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954797 4.797084 0.000000 39 H 3.083330 4.625411 2.398794 0.000000 40 H 4.981867 6.206324 6.002951 4.952653 0.000000 41 H 4.464257 6.232601 4.736028 2.502791 4.298688 42 H 6.172116 6.983504 4.554537 5.284736 4.175664 43 H 6.857744 5.700971 6.556994 8.253659 9.350863 44 H 7.131926 8.289310 3.756044 4.579021 6.635416 45 H 8.023988 6.801492 7.374112 9.220051 11.163670 46 H 5.405996 4.698997 4.639081 6.058586 9.561165 47 H 9.732450 8.534031 8.815025 10.695696 13.291416 48 H 7.733736 6.990795 6.712336 8.144513 11.997687 41 42 43 44 45 41 H 0.000000 42 H 6.054714 0.000000 43 H 10.419965 7.491948 0.000000 44 H 5.486360 4.162769 9.282246 0.000000 45 H 11.585213 9.171570 2.222065 10.192539 0.000000 46 H 8.503491 8.320152 4.795483 8.055466 4.295547 47 H 13.159193 11.216393 4.678927 11.566447 2.457333 48 H 10.562768 10.552357 6.336885 9.750678 4.958016 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933910 0.0607895 0.0595261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2941627298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 0.000001 -0.000001 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 1334 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2050 113. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000672 -0.000005109 -0.000001289 2 9 -0.000000818 -0.000003338 -0.000002715 3 9 0.000000403 0.000002552 -0.000004300 4 8 -0.000000108 0.000002087 0.000000680 5 7 -0.000000933 -0.000002015 0.000003054 6 7 -0.000000561 -0.000000949 -0.000000226 7 7 -0.000000449 0.000000680 0.000005161 8 7 -0.000000284 -0.000001445 0.000005657 9 7 0.000000284 0.000003240 0.000004774 10 6 0.000000226 0.000000977 -0.000000929 11 6 0.000000848 -0.000000810 -0.000002208 12 6 0.000000126 -0.000001910 0.000000699 13 6 0.000000164 0.000000770 -0.000001063 14 6 0.000000383 0.000002011 -0.000004424 15 6 -0.000000339 -0.000000933 -0.000003832 16 6 0.000000323 -0.000000699 -0.000003071 17 6 0.000000618 0.000003143 -0.000001160 18 6 0.000000177 -0.000001788 -0.000000378 19 6 -0.000000589 -0.000000334 -0.000004135 20 6 0.000001055 0.000003696 -0.000002415 21 6 0.000000062 -0.000002217 0.000002996 22 6 -0.000001380 -0.000004050 -0.000001146 23 6 0.000000613 0.000001794 -0.000002702 24 6 -0.000000273 -0.000000876 0.000000566 25 6 0.000000316 -0.000000275 0.000004403 26 6 -0.000000652 -0.000002166 0.000000946 27 6 0.000000326 0.000001630 0.000001521 28 6 -0.000000567 -0.000001174 0.000001901 29 6 0.000000545 0.000002744 0.000002243 30 6 0.000000086 0.000001289 0.000003046 31 6 0.000001290 0.000002526 0.000003323 32 1 -0.000000504 -0.000002197 -0.000003829 33 1 -0.000000625 -0.000002033 0.000002481 34 1 -0.000000953 -0.000004084 0.000000169 35 1 0.000000611 0.000003025 -0.000003373 36 1 0.000000488 0.000002445 -0.000005035 37 1 0.000000425 0.000001111 -0.000006169 38 1 0.000000399 0.000002159 0.000002204 39 1 0.000001027 0.000004507 -0.000000644 40 1 -0.000000145 -0.000001800 -0.000004350 41 1 0.000001105 0.000005565 -0.000002032 42 1 -0.000001102 -0.000004761 0.000002177 43 1 -0.000001163 -0.000005760 -0.000000511 44 1 0.000000076 0.000001736 0.000007017 45 1 -0.000000887 -0.000004188 0.000001183 46 1 0.000000461 0.000002800 0.000000540 47 1 -0.000000448 -0.000002297 0.000002794 48 1 0.000001018 0.000004722 0.000002399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007017 RMS 0.000002422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000831 RMS 0.000000192 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 20 DE= -1.01D-10 DEPred=-1.16D-10 R= 8.71D-01 Trust test= 8.71D-01 RLast= 1.91D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00259 0.00340 0.00486 0.00500 Eigenvalues --- 0.00816 0.00994 0.01303 0.01505 0.01558 Eigenvalues --- 0.01582 0.01802 0.01874 0.02029 0.02042 Eigenvalues --- 0.02111 0.02120 0.02128 0.02153 0.02171 Eigenvalues --- 0.02172 0.02206 0.02209 0.02212 0.02234 Eigenvalues --- 0.02244 0.02252 0.02259 0.02269 0.02277 Eigenvalues --- 0.02371 0.02460 0.02533 0.03095 0.03945 Eigenvalues --- 0.04708 0.04914 0.05167 0.05479 0.05635 Eigenvalues --- 0.05678 0.05746 0.05928 0.06159 0.06751 Eigenvalues --- 0.07312 0.08312 0.08403 0.09397 0.12301 Eigenvalues --- 0.14766 0.15759 0.15906 0.15997 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16013 Eigenvalues --- 0.16059 0.16118 0.16156 0.16331 0.17142 Eigenvalues --- 0.17767 0.19286 0.20058 0.21367 0.22002 Eigenvalues --- 0.22555 0.22869 0.23465 0.23804 0.24180 Eigenvalues --- 0.24296 0.24347 0.24725 0.24951 0.25028 Eigenvalues --- 0.25133 0.25834 0.26117 0.26279 0.26965 Eigenvalues --- 0.27765 0.28354 0.29798 0.30991 0.32099 Eigenvalues --- 0.32287 0.33100 0.33597 0.33990 0.34377 Eigenvalues --- 0.34503 0.34543 0.34631 0.34922 0.35356 Eigenvalues --- 0.35362 0.35381 0.35494 0.35516 0.35575 Eigenvalues --- 0.35678 0.35877 0.35952 0.36366 0.36579 Eigenvalues --- 0.37209 0.40707 0.41451 0.42106 0.42253 Eigenvalues --- 0.43044 0.43288 0.44848 0.45297 0.46122 Eigenvalues --- 0.46647 0.46904 0.47055 0.47217 0.47560 Eigenvalues --- 0.48013 0.48591 0.49306 0.51165 0.51289 Eigenvalues --- 0.52265 0.53028 0.54303 0.55388 0.60205 Eigenvalues --- 0.62299 0.64982 1.22612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.55585028D-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= 1.01160657D-03 Quartic linear search produced a step of 0.05574. Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32145 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 -0.00000 -0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 -0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 -0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 -0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45644 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 -0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 -0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94544 0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 -0.00000 -0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 -0.00000 -0.00000 -0.00000 -0.00000 2.88145 R20 2.83636 -0.00000 -0.00000 -0.00000 -0.00000 2.83635 R21 2.07185 0.00000 -0.00000 0.00000 0.00000 2.07185 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R24 2.63558 -0.00000 -0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R32 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 -0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 -0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 -0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 0.00000 2.04787 R38 2.04384 0.00000 -0.00000 0.00000 0.00000 2.04384 R39 2.04233 0.00000 -0.00000 0.00000 0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 0.00000 -0.00000 0.00000 0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 0.00000 -0.00000 0.00000 0.00000 2.05201 R45 2.61678 0.00000 -0.00000 0.00000 0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 0.00000 -0.00000 0.00000 0.00000 2.05019 R49 2.65170 -0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 -0.00000 0.00000 -0.00000 2.05043 R51 2.69143 0.00000 -0.00000 0.00000 0.00000 2.69143 A1 1.55639 -0.00000 0.00000 -0.00000 -0.00000 1.55639 A2 1.86573 -0.00000 -0.00000 -0.00000 -0.00000 1.86573 A3 2.09028 -0.00000 -0.00000 0.00000 0.00000 2.09028 A4 1.91125 -0.00000 0.00000 -0.00000 -0.00000 1.91125 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95266 0.00000 -0.00000 0.00000 0.00000 1.95266 A7 1.77915 0.00000 -0.00000 0.00000 0.00000 1.77915 A8 1.78444 -0.00000 -0.00000 -0.00000 -0.00000 1.78444 A9 1.86424 0.00000 0.00000 0.00000 0.00000 1.86424 A10 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A11 1.93394 -0.00000 0.00000 -0.00000 -0.00000 1.93393 A12 1.92279 0.00000 -0.00000 0.00000 0.00000 1.92279 A13 1.91332 0.00000 -0.00000 0.00000 -0.00000 1.91332 A14 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A15 1.93647 -0.00000 0.00000 -0.00000 -0.00000 1.93646 A16 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A17 1.84973 0.00000 -0.00000 0.00000 0.00000 1.84973 A18 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A19 1.90995 -0.00000 -0.00000 -0.00000 -0.00000 1.90995 A20 1.87927 -0.00000 0.00000 0.00000 0.00000 1.87927 A21 1.93353 -0.00000 0.00000 -0.00000 -0.00000 1.93353 A22 1.90104 -0.00000 0.00000 0.00000 0.00000 1.90104 A23 1.87626 0.00000 -0.00000 0.00000 -0.00000 1.87626 A24 1.89496 0.00000 0.00000 0.00000 0.00000 1.89497 A25 1.95703 -0.00000 -0.00000 -0.00000 -0.00000 1.95703 A26 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A27 2.14223 0.00000 -0.00000 0.00000 0.00000 2.14224 A28 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A29 2.02935 -0.00000 -0.00000 -0.00000 -0.00000 2.02935 A30 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A31 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A32 1.92802 0.00000 -0.00000 0.00000 0.00000 1.92802 A33 1.89578 0.00000 -0.00000 -0.00000 -0.00000 1.89578 A34 1.89241 -0.00000 -0.00000 -0.00000 -0.00000 1.89241 A35 1.89107 -0.00000 -0.00000 -0.00000 -0.00000 1.89107 A36 1.98665 -0.00000 -0.00000 -0.00000 -0.00000 1.98665 A37 2.11174 -0.00000 -0.00000 -0.00000 -0.00000 2.11174 A38 2.18476 0.00000 0.00000 0.00000 0.00000 2.18476 A39 2.07753 0.00000 -0.00000 0.00000 0.00000 2.07753 A40 2.04481 -0.00000 -0.00000 -0.00000 -0.00000 2.04481 A41 2.16077 -0.00000 0.00000 0.00000 0.00000 2.16077 A42 2.13342 0.00000 -0.00000 0.00000 0.00000 2.13342 A43 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 A44 2.09551 -0.00000 -0.00000 -0.00000 -0.00000 2.09551 A45 2.00057 -0.00000 -0.00000 -0.00000 -0.00000 2.00057 A46 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A47 2.20260 0.00000 -0.00000 0.00000 0.00000 2.20260 A48 2.04606 0.00000 -0.00000 0.00000 0.00000 2.04606 A49 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A50 2.12368 0.00000 -0.00000 0.00000 0.00000 2.12368 A51 2.06741 0.00000 0.00000 -0.00000 0.00000 2.06741 A52 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A53 2.09283 -0.00000 -0.00000 -0.00000 -0.00000 2.09283 A54 1.93255 0.00000 -0.00000 0.00000 0.00000 1.93255 A55 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A56 2.21480 0.00000 -0.00000 0.00000 0.00000 2.21480 A57 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A58 2.10516 -0.00000 -0.00000 -0.00000 -0.00000 2.10516 A59 2.24950 -0.00000 0.00000 -0.00000 -0.00000 2.24950 A60 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 A61 2.08509 -0.00000 -0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 -0.00000 -0.00000 -0.00000 -0.00000 2.12935 A63 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A64 2.09022 -0.00000 -0.00000 0.00000 0.00000 2.09022 A65 2.07005 -0.00000 -0.00000 -0.00000 -0.00000 2.07005 A66 2.01711 -0.00000 0.00000 -0.00000 -0.00000 2.01711 A67 2.11502 0.00000 -0.00000 0.00000 0.00000 2.11502 A68 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A69 2.11165 0.00000 -0.00000 0.00000 0.00000 2.11165 A70 2.09655 -0.00000 0.00000 0.00000 0.00000 2.09655 A71 2.07498 -0.00000 -0.00000 -0.00000 -0.00000 2.07498 A72 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A73 2.07127 -0.00000 -0.00000 0.00000 0.00000 2.07127 A74 2.10183 -0.00000 -0.00000 -0.00000 -0.00000 2.10183 A75 2.09336 0.00000 -0.00000 0.00000 0.00000 2.09336 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A78 2.09458 0.00000 -0.00000 0.00000 -0.00000 2.09458 A79 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A80 2.08753 -0.00000 0.00000 -0.00000 -0.00000 2.08753 A81 2.08666 -0.00000 0.00000 -0.00000 -0.00000 2.08666 A82 2.09714 0.00000 -0.00000 0.00000 0.00000 2.09714 A83 2.09939 0.00000 -0.00000 0.00000 0.00000 2.09939 A84 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00760 0.00000 -0.00000 0.00001 0.00001 0.00761 D2 -3.12645 0.00000 -0.00000 0.00000 0.00000 -3.12644 D3 -0.00673 -0.00000 0.00000 -0.00001 -0.00001 -0.00674 D4 -3.13876 -0.00000 0.00000 0.00000 0.00000 -3.13876 D5 -2.86608 -0.00000 -0.00000 -0.00001 -0.00001 -2.86609 D6 -0.79097 0.00000 -0.00000 -0.00000 -0.00000 -0.79097 D7 1.33403 -0.00000 -0.00000 -0.00001 -0.00001 1.33403 D8 3.00405 -0.00000 0.00000 -0.00000 -0.00000 3.00405 D9 0.01699 -0.00000 -0.00000 -0.00001 -0.00001 0.01698 D10 -1.03563 -0.00000 0.00000 0.00001 0.00001 -1.03562 D11 1.04754 0.00000 0.00000 0.00001 0.00001 1.04756 D12 3.10375 0.00000 0.00000 0.00001 0.00001 3.10377 D13 1.91542 -0.00000 0.00000 0.00002 0.00002 1.91544 D14 -2.28459 0.00000 0.00000 0.00002 0.00002 -2.28457 D15 -0.22838 0.00000 0.00000 0.00002 0.00002 -0.22835 D16 -0.02393 -0.00000 0.00000 0.00000 0.00000 -0.02393 D17 3.12625 -0.00000 0.00000 -0.00000 -0.00000 3.12625 D18 -2.99021 -0.00000 -0.00000 -0.00001 -0.00001 -2.99022 D19 0.15997 -0.00000 -0.00000 -0.00001 -0.00001 0.15996 D20 -0.00614 -0.00000 0.00000 -0.00001 -0.00001 -0.00615 D21 3.12754 -0.00000 0.00000 -0.00000 -0.00000 3.12754 D22 0.00077 0.00000 0.00000 0.00000 0.00000 0.00078 D23 3.14051 0.00000 -0.00000 0.00000 0.00000 3.14051 D24 -0.00530 0.00000 -0.00000 0.00002 0.00002 -0.00528 D25 3.12736 -0.00000 0.00000 0.00000 0.00000 3.12736 D26 0.01902 0.00000 -0.00000 0.00001 0.00001 0.01903 D27 -3.13164 0.00000 -0.00000 0.00001 0.00001 -3.13163 D28 -0.00834 -0.00000 0.00000 -0.00002 -0.00001 -0.00836 D29 -3.14080 0.00000 -0.00000 0.00000 0.00000 -3.14080 D30 -0.93292 0.00000 -0.00000 0.00000 0.00000 -0.93292 D31 1.23284 0.00000 -0.00000 0.00000 0.00000 1.23285 D32 -3.00463 0.00000 -0.00000 0.00001 0.00001 -3.00463 D33 -2.99229 -0.00000 -0.00000 0.00000 0.00000 -2.99229 D34 -0.82652 -0.00000 -0.00000 0.00000 0.00000 -0.82652 D35 1.21919 -0.00000 -0.00000 0.00000 0.00000 1.21919 D36 1.16344 -0.00000 -0.00000 0.00000 0.00000 1.16344 D37 -2.95398 -0.00000 -0.00000 0.00000 0.00000 -2.95398 D38 -0.90827 0.00000 -0.00000 0.00000 0.00000 -0.90827 D39 1.28518 -0.00000 0.00000 -0.00000 -0.00000 1.28518 D40 -0.80164 -0.00000 0.00000 -0.00000 -0.00000 -0.80164 D41 -2.90177 -0.00000 0.00000 -0.00000 -0.00000 -2.90177 D42 -2.95998 0.00000 0.00000 0.00000 0.00000 -2.95998 D43 1.23639 0.00000 0.00000 -0.00000 0.00000 1.23639 D44 -0.86374 -0.00000 0.00000 -0.00000 -0.00000 -0.86374 D45 -0.84233 0.00000 0.00000 0.00000 0.00000 -0.84233 D46 -2.92915 0.00000 -0.00000 0.00000 -0.00000 -2.92915 D47 1.25391 0.00000 -0.00000 -0.00000 -0.00000 1.25390 D48 -3.04827 0.00000 0.00000 0.00001 0.00001 -3.04827 D49 0.08538 0.00000 0.00000 0.00001 0.00001 0.08539 D50 1.18160 0.00000 0.00000 0.00001 0.00001 1.18161 D51 -1.96793 0.00000 0.00000 0.00001 0.00001 -1.96793 D52 -0.94164 0.00000 0.00000 0.00001 0.00001 -0.94164 D53 2.19201 -0.00000 0.00000 0.00001 0.00001 2.19202 D54 1.11910 -0.00000 0.00000 -0.00001 -0.00001 1.11910 D55 -0.97853 -0.00000 0.00000 -0.00001 -0.00001 -0.97854 D56 -3.07365 -0.00000 0.00000 -0.00001 -0.00001 -3.07366 D57 -1.06256 -0.00000 0.00000 -0.00001 -0.00001 -1.06257 D58 3.12299 -0.00000 0.00000 -0.00001 -0.00001 3.12298 D59 1.02787 -0.00000 0.00000 -0.00001 -0.00001 1.02786 D60 -3.12908 -0.00000 0.00000 -0.00001 -0.00001 -3.12909 D61 1.05647 -0.00000 0.00000 -0.00001 -0.00001 1.05646 D62 -1.03865 -0.00000 0.00000 -0.00001 -0.00001 -1.03866 D63 1.78465 0.00000 0.00000 -0.00000 0.00000 1.78465 D64 -1.34850 -0.00000 0.00000 -0.00001 -0.00001 -1.34850 D65 -2.32845 -0.00000 0.00000 -0.00000 -0.00000 -2.32845 D66 0.82159 -0.00000 0.00000 -0.00001 -0.00001 0.82158 D67 -0.24330 -0.00000 0.00000 -0.00000 -0.00000 -0.24330 D68 2.90674 -0.00000 0.00000 -0.00001 -0.00001 2.90673 D69 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D70 3.13022 -0.00000 0.00000 0.00000 0.00000 3.13022 D71 -3.13245 0.00000 -0.00000 -0.00000 -0.00000 -3.13245 D72 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D73 -3.13318 -0.00000 -0.00000 -0.00000 -0.00000 -3.13318 D74 0.01516 0.00000 -0.00000 -0.00000 -0.00000 0.01516 D75 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D76 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D77 3.13289 0.00000 0.00000 0.00000 0.00000 3.13289 D78 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D79 0.00400 0.00000 -0.00000 0.00000 0.00000 0.00400 D80 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D81 0.00139 0.00000 -0.00000 0.00000 0.00000 0.00140 D82 -3.14068 -0.00000 -0.00000 0.00000 0.00000 -3.14068 D83 3.13609 0.00000 -0.00000 0.00000 0.00000 3.13609 D84 -0.00598 -0.00000 -0.00000 -0.00000 -0.00000 -0.00598 D85 0.00497 0.00000 -0.00000 0.00001 0.00001 0.00497 D86 3.13599 0.00000 -0.00000 -0.00000 -0.00000 3.13598 D87 -3.13462 0.00000 -0.00000 0.00001 0.00001 -3.13461 D88 -0.00360 -0.00000 -0.00000 -0.00000 -0.00000 -0.00360 D89 -3.11518 -0.00000 -0.00000 -0.00003 -0.00003 -3.11521 D90 0.02626 -0.00000 -0.00000 -0.00003 -0.00003 0.02623 D91 0.02432 -0.00000 -0.00000 -0.00003 -0.00003 0.02429 D92 -3.11742 -0.00000 -0.00000 -0.00003 -0.00003 -3.11745 D93 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D94 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D95 -0.00323 0.00000 -0.00000 0.00000 0.00000 -0.00323 D96 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D97 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D98 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D101 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D102 0.00200 0.00000 -0.00000 -0.00000 -0.00000 0.00200 D103 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D104 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D105 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D106 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D107 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 D109 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14077 0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D111 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D112 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00147 D113 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D114 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D119 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D120 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 -0.00000 -0.00000 0.00000 0.00000 3.14096 D123 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 -0.00000 -0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.529515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472954 2.591655 2 9 0 -3.556742 -1.012193 1.734264 3 9 0 -6.955581 -0.992619 -1.493759 4 8 0 -0.810249 0.377258 -1.214086 5 7 0 -2.235592 1.998447 0.849161 6 7 0 1.595682 -1.030322 0.201463 7 7 0 -2.017918 2.782751 -0.241252 8 7 0 -3.911984 3.418888 0.836671 9 7 0 8.778233 0.623528 -1.724911 10 6 0 -1.520867 -0.153340 -0.117493 11 6 0 -0.845211 -1.510802 0.243358 12 6 0 -1.409780 0.829732 1.070441 13 6 0 -2.986929 -0.390484 -0.483527 14 6 0 -0.756621 -2.417735 -0.979193 15 6 0 0.511446 -1.321242 0.856834 16 6 0 -3.938722 -0.807447 0.446734 17 6 0 -3.444488 -0.186697 -1.787135 18 6 0 2.682260 -0.902079 1.038021 19 6 0 -5.273560 -1.016199 0.142552 20 6 0 -4.773437 -0.384846 -2.146422 21 6 0 -3.372095 2.383638 1.460514 22 6 0 2.406592 -1.104640 2.371475 23 6 0 -5.667475 -0.797232 -1.169816 24 6 0 3.989616 -0.576474 0.465088 25 6 0 -3.052065 3.614785 -0.192078 26 6 0 5.137291 -0.464396 1.265940 27 6 0 4.112188 -0.369017 -0.917639 28 6 0 6.366356 -0.156417 0.710294 29 6 0 5.337362 -0.060765 -1.484597 30 6 0 6.477955 0.048491 -0.674575 31 6 0 7.741141 0.364506 -1.251609 32 1 0 -1.489429 -1.977505 0.997823 33 1 0 -0.366591 1.145266 1.165243 34 1 0 -1.728038 0.376286 2.010267 35 1 0 -0.107641 -1.970342 -1.733197 36 1 0 -1.745561 -2.573582 -1.417958 37 1 0 -0.345438 -3.391329 -0.703495 38 1 0 -1.053960 1.317862 -1.281001 39 1 0 -2.721853 0.130873 -2.531349 40 1 0 -5.976835 -1.334774 0.901687 41 1 0 -5.117834 -0.224567 -3.161350 42 1 0 -3.750033 1.889235 2.345096 43 1 0 3.078931 -1.066172 3.216762 44 1 0 -3.177370 4.395974 -0.928581 45 1 0 5.071031 -0.621868 2.338296 46 1 0 3.225975 -0.453607 -1.537163 47 1 0 7.247347 -0.072884 1.337921 48 1 0 5.422577 0.097828 -2.554594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414888 0.000000 3 F 8.734402 4.687497 0.000000 4 O 4.509967 4.262225 6.302372 0.000000 5 N 4.898751 3.404820 6.059212 2.986109 0.000000 6 N 2.573896 5.375618 8.717758 3.126270 4.926623 7 N 5.813351 4.546674 6.340561 2.862039 1.360704 8 N 6.981377 4.535014 5.844295 4.803944 2.197293 9 N 9.353521 12.914839 15.818289 9.605237 11.393884 10 C 3.772994 2.882953 5.668740 1.410329 2.464841 11 C 2.838850 3.134295 6.373595 2.385401 3.822955 12 C 3.504139 2.905649 6.375892 2.404836 1.448042 13 C 4.958777 2.372721 4.139244 2.420967 2.836822 14 C 3.988985 4.144765 6.381445 2.805358 5.003289 15 C 1.757639 4.173193 7.835163 2.986719 4.308899 16 C 5.198376 1.358515 3.591830 3.734862 3.306908 17 C 6.198217 3.618604 3.614326 2.754206 3.631300 18 C 2.544640 6.278695 9.965244 4.348138 5.712616 19 C 6.517984 2.341159 2.346757 4.868607 4.337815 20 C 7.357738 4.115050 2.357353 4.142090 4.592848 21 C 5.756772 3.411847 5.741796 4.212137 1.346760 22 C 1.711739 5.997994 10.129307 5.039875 5.787613 23 C 7.468801 3.596538 1.342510 4.997403 4.865173 24 C 3.977969 7.664735 11.126886 5.173773 6.747662 25 C 6.934425 5.037303 6.177377 4.068393 2.088864 26 C 4.693327 8.723853 12.415012 6.498626 7.784517 27 C 4.984116 8.139947 11.100284 4.987503 7.001484 28 C 6.068091 10.012429 13.528899 7.449276 8.868835 29 C 6.297497 9.506385 12.328215 6.169129 8.187577 30 C 6.767431 10.374136 13.498699 7.315537 9.058146 31 C 8.187174 11.766600 14.761235 8.551481 10.325609 32 H 2.794230 2.397489 6.087430 3.301324 4.048093 33 H 3.183617 3.893004 7.419949 2.539267 2.078700 34 H 3.145784 2.312620 6.440443 3.352431 2.058442 35 H 4.436941 4.983736 6.921529 2.504867 5.191150 36 H 4.849099 3.956617 5.445135 3.102230 5.126735 37 H 3.967000 4.681391 7.076180 3.831318 5.918877 38 H 5.102806 4.559045 6.341350 0.973965 2.529238 39 H 6.392793 4.494340 4.501476 2.334549 3.892574 40 H 6.936773 2.579553 2.610207 5.839620 5.010989 41 H 8.311515 5.198500 2.597706 4.765429 5.416023 42 H 5.622367 2.971324 5.772126 4.857591 2.131497 43 H 2.445900 6.799476 11.085390 6.069731 6.575834 44 H 7.890296 6.040111 6.605395 4.672778 3.129768 45 H 4.411810 8.657694 12.627807 6.943135 7.903817 46 H 4.921288 7.551126 10.195906 4.133500 6.444830 47 H 6.764164 10.852084 14.511633 8.464055 9.718819 48 H 7.126625 10.012723 12.471297 6.381470 8.593338 6 7 8 9 10 6 N 0.000000 7 N 5.271965 0.000000 8 N 7.108680 2.270259 0.000000 9 N 7.618083 11.109472 13.244522 0.000000 10 C 3.253261 2.980437 4.403258 10.452693 0.000000 11 C 2.488086 4.477129 5.836005 10.051872 1.558662 12 C 3.639741 2.429949 3.608241 10.566556 1.545949 13 C 4.677491 3.326725 4.136420 11.873849 1.529560 14 C 2.975263 5.401896 6.878942 10.035876 2.540489 15 C 1.299889 4.944313 6.483515 8.876222 2.538426 16 C 5.544317 4.129447 4.244369 12.980165 2.567534 17 C 5.483570 3.639022 4.483654 12.249704 2.547378 18 C 1.377290 6.107878 7.886402 6.864558 4.422906 19 C 6.869509 5.017822 4.691022 14.269864 3.859385 20 C 6.818715 4.610448 4.910126 13.595670 3.840489 21 C 6.157851 2.211129 1.323783 12.683666 3.514741 22 C 2.317768 6.443169 7.921005 7.769476 4.746037 23 C 7.395146 5.195939 4.988327 14.526017 4.326238 24 C 2.450795 6.919087 8.862069 5.400644 5.557325 25 C 6.582814 1.328217 1.355050 12.298502 4.068034 26 C 3.741174 8.000788 9.856650 4.835828 6.807475 27 C 2.832405 6.925990 9.045063 4.838266 5.693686 28 C 4.876674 8.935334 10.883154 3.515066 7.930544 29 C 4.216990 7.983209 10.151191 3.516476 6.993772 30 C 5.076207 8.935536 11.026980 2.593289 8.020738 31 C 6.467119 10.104848 12.226425 1.169046 9.345543 32 H 3.324041 4.947186 5.917416 10.936340 2.138340 33 H 3.084245 2.717805 4.224586 9.604843 2.159663 34 H 4.037008 3.308238 3.924840 11.153225 2.202451 35 H 2.743694 5.335443 7.079622 9.256726 2.812331 36 H 4.020956 5.490822 6.759175 11.002999 2.756677 37 H 3.187672 6.413277 7.840371 10.020167 3.494225 38 H 3.838263 2.038675 4.131241 9.866670 1.932922 39 H 5.240014 3.573868 4.854999 11.538849 2.711060 40 H 7.610914 5.825234 5.183159 15.114430 4.721246 41 H 7.551758 5.213484 5.541932 13.995831 4.712569 42 H 6.457216 3.238486 2.154394 13.233459 3.899441 43 H 3.360557 7.262915 8.640225 7.730282 5.754013 44 H 7.314623 2.102198 2.147200 12.561924 4.908984 45 H 4.100115 8.276394 9.963792 5.639504 7.050074 46 H 2.452199 6.296968 8.460601 5.658890 4.963682 47 H 5.843761 9.823114 11.703606 3.494215 8.888548 48 H 4.849093 8.241440 10.472066 3.496450 7.363013 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528071 0.000000 14 C 1.524797 3.895338 3.054456 0.000000 15 C 1.500934 2.891958 3.860246 2.486219 0.000000 16 C 3.178975 3.076510 1.394688 3.840842 4.498462 17 C 3.554209 3.652247 1.396526 3.585378 4.891542 18 C 3.666754 4.443535 5.892074 4.265239 2.218324 19 C 4.457024 4.381465 2.451974 4.860592 5.836912 20 C 4.733897 4.810155 2.440669 4.650792 6.150314 21 C 4.799299 2.533271 3.409311 5.987158 5.401153 22 C 3.907438 4.472043 6.144194 4.791358 2.435700 23 C 5.075478 5.078753 2.796742 5.174829 6.523876 24 C 4.929268 5.612249 7.043198 5.291781 3.578521 25 C 5.597451 3.470962 4.016388 6.502301 6.177636 26 C 6.158813 6.676610 8.310779 6.602602 4.722287 27 C 5.217987 5.990124 7.112409 5.282644 4.125631 28 C 7.352489 7.846686 9.432069 7.661901 5.971454 29 C 6.581234 7.269465 8.390749 6.553423 5.510042 30 C 7.543392 8.116143 9.476984 7.649454 6.310358 31 C 8.914995 9.452391 10.781996 8.945782 7.717238 32 H 1.096378 2.809306 2.637336 2.153928 2.110464 33 H 2.851955 1.093980 3.455885 4.176806 2.636234 34 H 2.731749 1.090952 2.896852 4.205601 3.037647 35 H 2.159156 4.170895 3.513961 1.090805 2.740959 36 H 2.167972 4.229353 2.679566 1.093072 3.440511 37 H 2.163952 4.700747 4.003864 1.092230 2.730227 38 H 3.220029 2.427789 2.700144 3.759545 3.739746 39 H 3.730400 3.896516 2.129708 3.573055 4.903330 40 H 5.176673 5.056833 3.427833 5.653419 6.488449 41 H 5.612641 5.724445 3.426226 5.347146 7.002663 42 H 4.941209 2.867766 3.712217 6.209783 5.539160 43 H 4.943453 5.324441 7.137461 5.843306 3.496613 44 H 6.457740 4.454048 4.810876 7.231128 7.034317 45 H 6.338840 6.761324 8.540898 6.942074 4.844964 46 H 4.567546 5.471451 6.301929 4.475511 3.721919 47 H 8.291874 8.708163 10.399949 8.656260 6.867475 48 H 7.049922 7.769019 8.674535 6.855103 6.145797 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648005 6.784565 0.000000 19 C 1.384881 2.785188 8.006869 0.000000 20 C 2.756773 1.390846 8.123768 2.426548 0.000000 21 C 3.395856 4.142353 6.901423 4.112358 4.757967 22 C 6.637466 7.236836 1.376635 7.997540 8.513654 23 C 2.366839 2.386526 8.637338 1.387598 1.386768 24 C 7.931723 7.777554 1.464053 9.279214 9.145917 25 C 4.555258 4.141192 7.402545 5.147139 4.772802 26 C 9.119364 9.112921 2.504135 10.485814 10.482035 27 C 8.177462 7.608720 2.480616 9.467582 8.970199 28 C 10.328985 10.123771 3.773060 11.685427 11.502521 29 C 9.504383 8.787962 3.757789 10.777390 10.137617 30 C 10.511762 9.987392 4.271285 11.827907 11.355524 31 C 11.860735 11.211998 5.695518 13.161780 12.568885 32 H 2.769797 3.845159 4.308264 3.996905 4.817421 33 H 4.133941 4.468123 3.674683 5.458588 5.720897 34 H 2.955162 4.205166 4.693635 4.242417 5.208823 35 H 4.558685 3.784026 4.074847 5.578131 4.945119 36 H 3.377316 2.952942 5.332106 4.160218 3.806475 37 H 4.572872 4.587816 4.289079 5.535650 5.543297 38 H 3.977921 2.869581 4.925985 5.027859 4.181229 39 H 3.351148 1.084854 6.558340 3.869979 2.150147 40 H 2.153824 3.867897 8.670970 1.082761 3.411964 41 H 3.840355 2.165637 8.884548 3.400986 1.083687 42 H 3.303253 4.634457 7.132620 3.951441 5.137367 43 H 7.549003 8.268463 2.220628 8.900414 9.533500 44 H 5.435691 4.670047 8.140770 5.901945 5.185249 45 H 9.208045 9.472203 2.734129 10.582408 10.820463 46 H 7.442710 6.680480 2.669893 8.682168 8.022874 47 H 11.245530 11.139761 4.649466 12.613162 12.519473 48 H 9.872255 8.904763 4.627747 11.087065 10.215590 21 22 23 24 25 21 C 0.000000 22 C 6.811105 0.000000 23 C 4.722853 8.821893 0.000000 24 C 7.996744 2.533621 9.796992 0.000000 25 C 2.085474 7.657787 5.221326 8.220936 0.000000 26 C 8.975456 3.014770 11.080914 1.403953 9.264507 27 C 8.321490 3.777363 9.792281 1.403565 8.229437 28 C 10.092182 4.397543 12.196661 2.425998 10.185425 29 C 9.513328 4.954632 11.033943 2.425622 9.250014 30 C 10.345772 5.213841 12.184908 2.807356 10.186881 31 C 11.616217 6.613814 13.459097 4.231599 11.321670 32 H 4.772639 4.222297 4.852605 5.680372 5.927176 33 H 3.264017 3.769299 6.109434 4.736152 3.892636 34 H 2.652284 4.406674 5.197042 5.998908 4.134156 35 H 6.309801 4.890719 5.710109 4.854156 6.499102 36 H 5.958628 5.810161 4.312587 6.358188 6.442486 37 H 6.869777 4.717845 5.938928 5.299216 7.528148 38 H 3.745068 5.584309 5.076466 5.663478 3.233271 39 H 4.629551 7.201744 3.375180 7.383954 4.209380 40 H 4.574226 8.514404 2.162356 10.004787 5.852242 41 H 5.586767 9.381027 2.143889 9.809206 5.274903 42 H 1.081553 6.846022 4.821649 8.337645 3.146734 43 H 7.523386 1.080755 9.788464 2.939535 8.433307 44 H 3.129726 8.504572 5.764391 8.833642 1.080923 45 H 9.004996 2.708026 11.298368 2.163430 9.504563 46 H 7.782708 4.046318 8.907664 2.146451 7.600977 47 H 10.900554 5.056250 13.175965 3.410023 11.046162 48 H 9.934399 5.899852 11.211958 3.409771 9.474705 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787185 1.384743 2.426010 0.000000 30 C 2.413718 2.414591 1.404388 1.403220 0.000000 31 C 3.715530 3.717377 2.451623 2.452201 1.424244 32 H 6.802558 6.134683 8.069225 7.512747 8.389326 33 H 5.735317 5.166324 6.872694 6.404001 7.171866 34 H 6.956545 6.575435 8.215407 7.894616 8.640264 35 H 6.226717 4.586537 7.153573 5.775495 6.968963 36 H 7.682814 6.278825 8.727849 7.515749 8.663378 37 H 6.519657 5.389866 7.583643 6.633023 7.641459 38 H 6.927838 5.446712 7.823033 6.541487 7.662167 39 H 8.748708 7.039748 9.653307 8.129167 9.385673 40 H 11.154104 10.297136 12.400787 11.633077 12.630116 41 H 11.172556 9.499916 12.119443 10.590064 11.862585 42 H 9.256819 8.806796 10.449813 10.052353 10.822130 43 H 2.899084 4.318208 4.232871 5.311697 5.285674 44 H 9.877890 8.708783 10.700134 9.626647 10.591998 45 H 1.085879 3.403590 2.131877 3.873019 3.392080 46 H 3.392733 1.084591 3.873162 2.148265 3.401696 47 H 2.147277 3.873561 1.084914 3.408049 2.157971 48 H 3.872205 2.148183 3.408058 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785110 0.000000 33 H 8.496238 3.322725 0.000000 34 H 10.015254 2.573386 1.777340 0.000000 35 H 8.202854 3.060696 4.263217 4.705940 0.000000 36 H 9.932650 2.501382 4.733321 4.522694 1.773713 37 H 8.933056 2.490401 4.906458 4.844689 1.770886 38 H 8.846668 4.030151 2.546837 3.489039 3.451418 39 H 10.543555 4.291758 4.499006 4.655554 3.447645 40 H 13.989535 4.534221 6.139617 4.712637 6.464828 41 H 13.013352 5.791100 6.570401 6.212678 5.494487 42 H 12.137057 4.677303 3.659676 2.547467 6.692969 43 H 6.614331 5.159858 4.579390 5.161712 5.955994 44 H 11.643494 6.868873 4.780343 5.186066 7.113411 45 H 4.581466 6.831856 5.836656 6.879772 6.724141 46 H 4.597561 5.566279 4.771365 6.149409 3.667685 47 H 2.672229 8.948436 7.712701 9.011734 8.193165 48 H 2.672943 8.043787 6.960516 8.488039 5.961152 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954795 4.797082 0.000000 39 H 3.083320 4.625397 2.398787 0.000000 40 H 4.981875 6.206340 6.002941 4.952653 0.000000 41 H 4.464248 6.232591 4.736018 2.502791 4.298688 42 H 6.172133 6.983519 4.554543 5.284763 4.175681 43 H 6.857744 5.700972 6.557002 8.253654 9.350862 44 H 7.131920 8.289306 3.756041 4.579023 6.635387 45 H 8.023999 6.801511 7.374102 9.220038 11.163665 46 H 5.405985 4.698958 4.639133 6.058604 9.561180 47 H 9.732459 8.534041 8.815023 10.695687 13.291413 48 H 7.733730 6.990764 6.712380 8.144530 11.997701 41 42 43 44 45 41 H 0.000000 42 H 6.054749 0.000000 43 H 10.419960 7.491928 0.000000 44 H 5.486352 4.162769 9.282252 0.000000 45 H 11.585203 9.171525 2.222065 10.192514 0.000000 46 H 8.503504 8.320189 4.795484 8.055534 4.295547 47 H 13.159185 11.216358 4.678927 11.566436 2.457333 48 H 10.562782 10.552388 6.336886 9.750747 4.958016 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933911 0.0607894 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2936031932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1626 1463. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001014 -0.000004312 -0.000001611 2 9 -0.000000648 -0.000003316 -0.000002920 3 9 0.000000415 0.000002504 -0.000004230 4 8 0.000000562 0.000002044 0.000000771 5 7 -0.000000641 -0.000001339 0.000003428 6 7 -0.000000555 -0.000000397 -0.000000419 7 7 -0.000000989 -0.000000344 0.000003837 8 7 -0.000000932 -0.000002539 0.000004421 9 7 0.000000366 0.000003208 0.000004726 10 6 0.000000202 0.000000574 -0.000000797 11 6 0.000000443 -0.000000594 -0.000002617 12 6 -0.000000104 -0.000001953 0.000000954 13 6 -0.000000146 0.000000621 -0.000001253 14 6 0.000000322 0.000001827 -0.000004521 15 6 -0.000000089 -0.000001692 -0.000003157 16 6 0.000000088 -0.000000898 -0.000002848 17 6 0.000000608 0.000003075 -0.000001371 18 6 -0.000000121 -0.000001654 -0.000000412 19 6 -0.000000362 -0.000000352 -0.000003956 20 6 0.000000792 0.000003710 -0.000002328 21 6 0.000000082 -0.000002469 0.000003612 22 6 -0.000000997 -0.000004600 -0.000001023 23 6 0.000000639 0.000001916 -0.000002996 24 6 -0.000000236 -0.000000798 0.000000572 25 6 0.000001232 0.000001335 0.000005980 26 6 -0.000000458 -0.000002171 0.000001092 27 6 0.000000289 0.000001678 0.000001240 28 6 -0.000000515 -0.000001197 0.000002098 29 6 0.000000563 0.000002732 0.000002304 30 6 0.000000196 0.000001289 0.000002860 31 6 0.000000939 0.000002538 0.000003508 32 1 -0.000000510 -0.000002032 -0.000003837 33 1 -0.000000526 -0.000002090 0.000002346 34 1 -0.000000843 -0.000003872 0.000000224 35 1 0.000000630 0.000003073 -0.000003332 36 1 0.000000517 0.000002461 -0.000005066 37 1 0.000000373 0.000001198 -0.000006090 38 1 0.000000417 0.000002288 0.000002235 39 1 0.000000934 0.000004450 -0.000000550 40 1 -0.000000206 -0.000001805 -0.000004353 41 1 0.000001146 0.000005567 -0.000002058 42 1 -0.000001049 -0.000004570 0.000002273 43 1 -0.000001112 -0.000005806 -0.000000560 44 1 0.000000136 0.000001662 0.000006972 45 1 -0.000000881 -0.000004187 0.000001091 46 1 0.000000524 0.000002816 0.000000581 47 1 -0.000000446 -0.000002291 0.000002800 48 1 0.000000965 0.000004711 0.000002378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006972 RMS 0.000002413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000733 RMS 0.000000133 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 21 DE= -6.73D-11 DEPred=-3.53D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 8.62D-05 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 0 Eigenvalues --- 0.00101 0.00253 0.00316 0.00485 0.00508 Eigenvalues --- 0.00795 0.00993 0.01309 0.01512 0.01559 Eigenvalues --- 0.01582 0.01802 0.01879 0.02030 0.02042 Eigenvalues --- 0.02115 0.02122 0.02130 0.02151 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02235 Eigenvalues --- 0.02244 0.02258 0.02269 0.02277 0.02364 Eigenvalues --- 0.02412 0.02463 0.02561 0.03138 0.03950 Eigenvalues --- 0.04722 0.04917 0.05166 0.05483 0.05635 Eigenvalues --- 0.05677 0.05786 0.05949 0.06157 0.06673 Eigenvalues --- 0.07326 0.08291 0.08403 0.09405 0.12245 Eigenvalues --- 0.14648 0.15765 0.15906 0.15997 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16011 0.16013 Eigenvalues --- 0.16059 0.16111 0.16160 0.16325 0.17170 Eigenvalues --- 0.17689 0.19158 0.20065 0.21140 0.22005 Eigenvalues --- 0.22521 0.22874 0.23459 0.23808 0.24153 Eigenvalues --- 0.24277 0.24336 0.24725 0.24956 0.25032 Eigenvalues --- 0.25114 0.25631 0.26110 0.26288 0.26964 Eigenvalues --- 0.27773 0.28295 0.29812 0.31077 0.32134 Eigenvalues --- 0.32383 0.33065 0.33608 0.34030 0.34371 Eigenvalues --- 0.34498 0.34564 0.34663 0.34906 0.35353 Eigenvalues --- 0.35365 0.35382 0.35485 0.35550 0.35576 Eigenvalues --- 0.35674 0.35867 0.35967 0.36391 0.36582 Eigenvalues --- 0.37246 0.40738 0.41454 0.42041 0.42256 Eigenvalues --- 0.43068 0.43415 0.44866 0.45326 0.46080 Eigenvalues --- 0.46663 0.46917 0.47095 0.47264 0.47519 Eigenvalues --- 0.47979 0.48615 0.49522 0.50737 0.51279 Eigenvalues --- 0.52269 0.53027 0.54344 0.55431 0.60176 Eigenvalues --- 0.62322 0.65241 1.22683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.02725716D-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= 1.00694994D-03 Quartic linear search produced a step of -0.07959. Iteration 1 RMS(Cart)= 0.00003489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 -0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 -0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 0.00000 -0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 0.00000 -0.00000 0.00000 0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 -0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 0.00000 -0.00000 0.00000 0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07185 0.00000 -0.00000 0.00000 0.00000 2.07186 R22 2.06732 -0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 -0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 0.00000 -0.00000 0.00000 0.00000 2.63905 R26 2.06132 -0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 -0.00000 0.00000 0.00000 2.06561 R28 2.06402 0.00000 -0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 -0.00000 0.00000 0.00000 2.61705 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 -0.00000 0.00000 0.00000 2.05008 R32 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 -0.00000 -0.00000 0.00000 0.00000 2.62061 R37 2.04787 -0.00000 -0.00000 0.00000 0.00000 2.04787 R38 2.04384 0.00000 -0.00000 0.00000 0.00000 2.04384 R39 2.04233 0.00000 -0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 -0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 0.00000 -0.00000 0.00000 0.00000 2.04265 R43 2.61452 -0.00000 -0.00000 0.00000 0.00000 2.61452 R44 2.05201 0.00000 -0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 0.00000 -0.00000 0.00000 0.00000 2.61678 R46 2.04958 0.00000 -0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 0.00000 -0.00000 0.00000 0.00000 2.05019 R49 2.65170 -0.00000 -0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 0.00000 -0.00000 0.00000 0.00000 2.69143 A1 1.55639 -0.00000 0.00000 -0.00000 -0.00000 1.55639 A2 1.86573 -0.00000 0.00000 -0.00000 -0.00000 1.86573 A3 2.09028 -0.00000 -0.00000 0.00000 0.00000 2.09029 A4 1.91125 0.00000 0.00000 -0.00000 -0.00000 1.91125 A5 2.26886 -0.00000 -0.00000 0.00000 0.00000 2.26886 A6 1.95266 0.00000 -0.00000 0.00000 0.00000 1.95266 A7 1.77915 0.00000 -0.00000 0.00000 0.00000 1.77915 A8 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A9 1.86424 -0.00000 -0.00000 -0.00000 -0.00000 1.86424 A10 1.89867 -0.00000 -0.00000 0.00000 0.00000 1.89867 A11 1.93393 0.00000 0.00000 0.00000 0.00000 1.93393 A12 1.92279 0.00000 -0.00000 -0.00000 -0.00000 1.92279 A13 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A14 1.92981 -0.00000 0.00000 0.00000 0.00000 1.92981 A15 1.93646 -0.00000 0.00000 -0.00000 -0.00000 1.93646 A16 1.95676 -0.00000 -0.00000 -0.00000 -0.00000 1.95676 A17 1.84973 0.00000 -0.00000 -0.00000 -0.00000 1.84973 A18 1.92870 0.00000 -0.00000 0.00000 0.00000 1.92870 A19 1.90995 -0.00000 0.00000 0.00000 0.00000 1.90995 A20 1.87927 0.00000 -0.00000 0.00000 0.00000 1.87927 A21 1.93353 0.00000 0.00000 0.00000 0.00000 1.93353 A22 1.90104 -0.00000 -0.00000 0.00000 0.00000 1.90104 A23 1.87626 0.00000 0.00000 -0.00000 -0.00000 1.87626 A24 1.89497 0.00000 -0.00000 0.00000 0.00000 1.89497 A25 1.95703 -0.00000 0.00000 -0.00000 -0.00000 1.95703 A26 1.90013 -0.00000 -0.00000 -0.00000 -0.00000 1.90013 A27 2.14224 0.00000 -0.00000 0.00000 0.00000 2.14224 A28 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A29 2.02935 -0.00000 0.00000 -0.00000 -0.00000 2.02935 A30 1.92286 -0.00000 -0.00000 0.00000 0.00000 1.92286 A31 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A32 1.92802 0.00000 -0.00000 0.00000 0.00000 1.92802 A33 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A34 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A35 1.89107 -0.00000 0.00000 -0.00000 -0.00000 1.89107 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11174 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A38 2.18476 0.00000 -0.00000 0.00000 0.00000 2.18477 A39 2.07753 0.00000 -0.00000 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2.10516 0.00000 0.00000 -0.00000 -0.00000 2.10516 A59 2.24950 -0.00000 0.00000 0.00000 0.00000 2.24950 A60 2.06875 0.00000 -0.00000 0.00000 0.00000 2.06875 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 -0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12292 0.00000 -0.00000 0.00000 0.00000 2.12292 A64 2.09022 -0.00000 -0.00000 0.00000 0.00000 2.09022 A65 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A66 2.01711 -0.00000 0.00000 -0.00000 -0.00000 2.01711 A67 2.11502 0.00000 -0.00000 0.00000 0.00000 2.11502 A68 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A69 2.11165 0.00000 -0.00000 0.00000 0.00000 2.11165 A70 2.09655 -0.00000 -0.00000 0.00000 0.00000 2.09655 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.11008 -0.00000 -0.00000 0.00000 0.00000 2.11008 A73 2.07127 -0.00000 -0.00000 0.00000 0.00000 2.07127 A74 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A75 2.09336 0.00000 -0.00000 0.00000 0.00000 2.09336 A76 2.10154 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.897818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749508 -1.472959 2.591647 2 9 0 -3.556751 -1.012182 1.734259 3 9 0 -6.955577 -0.992621 -1.493779 4 8 0 -0.810247 0.377266 -1.214083 5 7 0 -2.235595 1.998443 0.849176 6 7 0 1.595679 -1.030318 0.201458 7 7 0 -2.017936 2.782745 -0.241241 8 7 0 -3.911976 3.418896 0.836719 9 7 0 8.778236 0.623517 -1.724911 10 6 0 -1.520868 -0.153337 -0.117494 11 6 0 -0.845213 -1.510802 0.243350 12 6 0 -1.409779 0.829727 1.070446 13 6 0 -2.986928 -0.390481 -0.483532 14 6 0 -0.756624 -2.417728 -0.979206 15 6 0 0.511444 -1.321245 0.856826 16 6 0 -3.938726 -0.807439 0.446727 17 6 0 -3.444483 -0.186701 -1.787144 18 6 0 2.682258 -0.902080 1.038016 19 6 0 -5.273563 -1.016193 0.142540 20 6 0 -4.773429 -0.384852 -2.146435 21 6 0 -3.372082 2.383642 1.460551 22 6 0 2.406591 -1.104654 2.371468 23 6 0 -5.667472 -0.797232 -1.169831 24 6 0 3.989614 -0.576473 0.465084 25 6 0 -3.052066 3.614798 -0.192037 26 6 0 5.137277 -0.464333 1.265946 27 6 0 4.112199 -0.369079 -0.917651 28 6 0 6.366343 -0.156356 0.710301 29 6 0 5.337375 -0.060830 -1.484607 30 6 0 6.477956 0.048487 -0.674577 31 6 0 7.741143 0.364499 -1.251610 32 1 0 -1.489431 -1.977508 0.997813 33 1 0 -0.366591 1.145261 1.165250 34 1 0 -1.728037 0.376274 2.010269 35 1 0 -0.107649 -1.970329 -1.733210 36 1 0 -1.745566 -2.573577 -1.417968 37 1 0 -0.345437 -3.391322 -0.703515 38 1 0 -1.053966 1.317867 -1.280999 39 1 0 -2.721844 0.130865 -2.531356 40 1 0 -5.976840 -1.334764 0.901674 41 1 0 -5.117822 -0.224578 -3.161365 42 1 0 -3.750009 1.889238 2.345138 43 1 0 3.078932 -1.066201 3.216755 44 1 0 -3.177378 4.395990 -0.928536 45 1 0 5.071006 -0.621748 2.338309 46 1 0 3.225996 -0.453714 -1.537182 47 1 0 7.247324 -0.072774 1.337935 48 1 0 5.422601 0.097714 -2.554612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414895 0.000000 3 F 8.734401 4.687497 0.000000 4 O 4.509962 4.262226 6.302372 0.000000 5 N 4.898742 3.404803 6.059219 2.986113 0.000000 6 N 2.573896 5.375626 8.717754 3.126265 4.926621 7 N 5.813348 4.546649 6.340547 2.862039 1.360704 8 N 6.981364 4.534998 5.844331 4.803959 2.197293 9 N 9.353521 12.914848 15.818287 9.605238 11.393894 10 C 3.772990 2.882954 5.668740 1.410329 2.464841 11 C 2.838849 3.134306 6.373592 2.385400 3.822955 12 C 3.504132 2.905643 6.375897 2.404835 1.448043 13 C 4.958774 2.372721 4.139244 2.420967 2.836824 14 C 3.988987 4.144776 6.381437 2.805358 5.003289 15 C 1.757639 4.173203 7.835161 2.986716 4.308899 16 C 5.198379 1.358515 3.591830 3.734862 3.306901 17 C 6.198212 3.618604 3.614326 2.754206 3.631314 18 C 2.544640 6.278703 9.965241 4.348134 5.712614 19 C 6.517986 2.341159 2.346757 4.868607 4.337812 20 C 7.357733 4.115049 2.357352 4.142090 4.592862 21 C 5.756757 3.411838 5.741834 4.212151 1.346760 22 C 1.711739 5.998003 10.129307 5.039872 5.787613 23 C 7.468799 3.596538 1.342510 4.997403 4.865179 24 C 3.977970 7.664742 11.126883 5.173769 6.747662 25 C 6.934417 5.037288 6.177397 4.068409 2.088865 26 C 4.693327 8.723851 12.415002 6.498606 7.784484 27 C 4.984116 8.139964 11.100288 4.987523 7.001523 28 C 6.068092 10.012429 13.528889 7.449259 8.868809 29 C 6.297498 9.506400 12.328218 6.169146 8.187613 30 C 6.767432 10.374144 13.498696 7.315536 9.058152 31 C 8.187174 11.766608 14.761232 8.551482 10.325617 32 H 2.794231 2.397503 6.087429 3.301323 4.048091 33 H 3.183609 3.893001 7.419954 2.539267 2.078701 34 H 3.145774 2.312615 6.440451 3.352430 2.058442 35 H 4.436946 4.983743 6.921514 2.504863 5.191148 36 H 4.849100 3.956625 5.445125 3.102235 5.126737 37 H 3.967003 4.681409 7.076174 3.831316 5.918878 38 H 5.102805 4.559039 6.341343 0.973965 2.529244 39 H 6.392785 4.494341 4.501475 2.334550 3.892594 40 H 6.936777 2.579552 2.610207 5.839620 5.010982 41 H 8.311509 5.198500 2.597706 4.765430 5.416041 42 H 5.622348 2.971323 5.772179 4.857604 2.131497 43 H 2.445900 6.799485 11.085391 6.069731 6.575839 44 H 7.890290 6.040093 6.605407 4.672793 3.129768 45 H 4.411811 8.657685 12.627792 6.943101 7.903754 46 H 4.921289 7.551151 10.195917 4.133544 6.444902 47 H 6.764164 10.852078 14.511620 8.464029 9.718774 48 H 7.126625 10.012744 12.471306 6.381501 8.593398 6 7 8 9 10 6 N 0.000000 7 N 5.271968 0.000000 8 N 7.108680 2.270258 0.000000 9 N 7.618083 11.109495 13.244530 0.000000 10 C 3.253259 2.980431 4.403268 10.452695 0.000000 11 C 2.488086 4.477126 5.836013 10.051873 1.558663 12 C 3.639738 2.429950 3.608242 10.566561 1.545949 13 C 4.677488 3.326712 4.136439 11.873850 1.529560 14 C 2.975266 5.401891 6.878954 10.035876 2.540488 15 C 1.299889 4.944315 6.483517 8.876222 2.538425 16 C 5.544319 4.129426 4.244375 12.980169 2.567535 17 C 5.483563 3.639019 4.483696 12.249701 2.547378 18 C 1.377290 6.107885 7.886398 6.864559 4.422904 19 C 6.869509 5.017801 4.691036 14.269866 3.859386 20 C 6.818707 4.610442 4.910174 13.595666 3.840489 21 C 6.157848 2.211129 1.323783 12.683668 3.514753 22 C 2.317768 6.443179 7.921000 7.769477 4.746037 23 C 7.395143 5.195924 4.988361 14.526016 4.326239 24 C 2.450795 6.919097 8.862066 5.400644 5.557324 25 C 6.582817 1.328217 1.355050 12.298517 4.068043 26 C 3.741174 8.000762 9.856605 4.835828 6.807460 27 C 2.832404 6.926044 9.045107 4.838266 5.693702 28 C 4.876675 8.935316 10.883117 3.515066 7.930532 29 C 4.216990 7.983262 10.151233 3.516476 6.993786 30 C 5.076207 8.935554 11.026983 2.593290 8.020739 31 C 6.467120 10.104869 12.226432 1.169046 9.345545 32 H 3.324042 4.947179 5.917419 10.936341 2.138340 33 H 3.084241 2.717813 4.224583 9.604848 2.159664 34 H 4.037003 3.308238 3.924838 11.153227 2.202450 35 H 2.743700 5.335437 7.079632 9.256731 2.812327 36 H 4.020958 5.490816 6.759192 11.003001 2.756680 37 H 3.187671 6.413272 7.840382 10.020160 3.494224 38 H 3.838264 2.038677 4.131255 9.866681 1.932920 39 H 5.240002 3.573875 4.855048 11.538843 2.711059 40 H 7.610916 5.825209 5.183162 15.114434 4.721246 41 H 7.551748 5.213484 5.541989 13.995824 4.712569 42 H 6.457210 3.238485 2.154394 13.233453 3.899454 43 H 3.360557 7.262932 8.640223 7.730284 5.754015 44 H 7.314628 2.102199 2.147201 12.561946 4.908991 45 H 4.100116 8.276336 9.963711 5.639504 7.050048 46 H 2.452198 6.297060 8.460683 5.658890 4.963714 47 H 5.843762 9.823076 11.703544 3.494216 8.888529 48 H 4.849093 8.241521 10.472139 3.496450 7.363037 11 12 13 14 15 11 C 0.000000 12 C 2.545761 0.000000 13 C 2.523970 2.528073 0.000000 14 C 1.524797 3.895337 3.054453 0.000000 15 C 1.500934 2.891957 3.860245 2.486219 0.000000 16 C 3.178979 3.076509 1.394688 3.840845 4.498466 17 C 3.554202 3.652254 1.396527 3.585363 4.891536 18 C 3.666754 4.443532 5.892072 4.265241 2.218324 19 C 4.457026 4.381467 2.451974 4.860592 5.836914 20 C 4.733891 4.810162 2.440669 4.650778 6.150309 21 C 4.799306 2.533272 3.409335 5.987169 5.401153 22 C 3.907437 4.472043 6.144194 4.791357 2.435699 23 C 5.075475 5.078758 2.796743 5.174821 6.523875 24 C 4.929268 5.612246 7.043196 5.291783 3.578521 25 C 5.597459 3.470964 4.016401 6.502312 6.177641 26 C 6.158813 6.676583 8.310766 6.602615 4.722288 27 C 5.217987 5.990151 7.112421 5.282631 4.125630 28 C 7.352489 7.846664 9.432059 7.661912 5.971455 29 C 6.581234 7.269490 8.390759 6.553412 5.510042 30 C 7.543393 8.116145 9.476984 7.649455 6.310358 31 C 8.914996 9.452394 10.781996 8.945783 7.717239 32 H 1.096378 2.809304 2.637335 2.153928 2.110464 33 H 2.851956 1.093980 3.455887 4.176806 2.636233 34 H 2.731746 1.090951 2.896854 4.205598 3.037644 35 H 2.159156 4.170893 3.513953 1.090805 2.740962 36 H 2.167972 4.229354 2.679564 1.093072 3.440511 37 H 2.163951 4.700746 4.003863 1.092230 2.730225 38 H 3.220029 2.427792 2.700139 3.759543 3.739749 39 H 3.730390 3.896524 2.129708 3.573036 4.903321 40 H 5.176677 5.056832 3.427833 5.653422 6.488454 41 H 5.612633 5.724453 3.426226 5.347128 7.002655 42 H 4.941217 2.867766 3.712247 6.209797 5.539157 43 H 4.943452 5.324445 7.137463 5.843304 3.496613 44 H 6.457747 4.454050 4.810884 7.231139 7.034324 45 H 6.338841 6.761274 8.540876 6.942097 4.844965 46 H 4.567545 5.471505 6.301953 4.475483 3.721919 47 H 8.291875 8.708128 10.399933 8.656277 6.867476 48 H 7.049922 7.769061 8.674554 6.855083 6.145796 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648008 6.784559 0.000000 19 C 1.384881 2.785188 8.006870 0.000000 20 C 2.756773 1.390846 8.123762 2.426547 0.000000 21 C 3.395869 4.142394 6.901415 4.112379 4.758013 22 C 6.637470 7.236833 1.376635 7.997543 8.513651 23 C 2.366839 2.386526 8.637336 1.387598 1.386768 24 C 7.931725 7.777548 1.464053 9.279215 9.145910 25 C 4.555257 4.141226 7.402546 5.147142 4.772836 26 C 9.119357 9.112905 2.504135 10.485808 10.482020 27 C 8.177474 7.608727 2.480616 9.467591 8.970203 28 C 10.328980 10.123757 3.773060 11.685421 11.502507 29 C 9.504395 8.787968 3.757789 10.777398 10.137621 30 C 10.511765 9.987387 4.271285 11.827908 11.355519 31 C 11.860739 11.211995 5.695518 13.161783 12.568880 32 H 2.769802 3.845153 4.308265 3.996908 4.817416 33 H 4.133941 4.468128 3.674680 5.458589 5.720903 34 H 2.955163 4.205172 4.693630 4.242420 5.208831 35 H 4.558683 3.784006 4.074853 5.578125 4.945099 36 H 3.377319 2.952929 5.332108 4.160216 3.806460 37 H 4.572880 4.587803 4.289078 5.535655 5.543284 38 H 3.977914 2.869577 4.925989 5.027852 4.181224 39 H 3.351148 1.084854 6.558331 3.869978 2.150147 40 H 2.153824 3.867897 8.670974 1.082761 3.411964 41 H 3.840355 2.165637 8.884540 3.400986 1.083687 42 H 3.303278 4.634503 7.132607 3.951478 5.137421 43 H 7.549009 8.268461 2.220628 8.900419 9.533499 44 H 5.435685 4.670076 8.140774 5.901942 5.185278 45 H 9.208031 9.472178 2.734130 10.582395 10.820441 46 H 7.442732 6.680499 2.669893 8.682186 8.022888 47 H 11.245519 11.139741 4.649466 12.613152 12.519454 48 H 9.872273 8.904778 4.627747 11.087079 10.215601 21 22 23 24 25 21 C 0.000000 22 C 6.811096 0.000000 23 C 4.722890 8.821893 0.000000 24 C 7.996737 2.533622 9.796989 0.000000 25 C 2.085474 7.657789 5.221345 8.220938 0.000000 26 C 8.975411 3.014770 11.080904 1.403953 9.264468 27 C 8.321525 3.777363 9.792287 1.403565 8.229490 28 C 10.092144 4.397543 12.196652 2.425999 10.185394 29 C 9.513361 4.954632 11.033949 2.425622 9.250065 30 C 10.345770 5.213841 12.184906 2.807356 10.186891 31 C 11.616218 6.613815 13.459096 4.231599 11.321683 32 H 4.772644 4.222296 4.852604 5.680372 5.927180 33 H 3.264011 3.769299 6.109438 4.736150 3.892637 34 H 2.652282 4.406672 5.197048 5.998904 4.134156 35 H 6.309810 4.890723 5.710095 4.854163 6.499112 36 H 5.958645 5.810160 4.312578 6.358191 6.442503 37 H 6.869787 4.717841 5.938924 5.299214 7.528159 38 H 3.745081 5.584315 5.076459 5.663482 3.233286 39 H 4.629594 7.201738 3.375180 7.383945 4.209425 40 H 4.574239 8.514409 2.162356 10.004790 5.852237 41 H 5.586818 9.381022 2.143888 9.809198 5.274947 42 H 1.081553 6.846007 4.821700 8.337632 3.146734 43 H 7.523380 1.080755 9.788466 2.939535 8.433312 44 H 3.129727 8.504576 5.764403 8.833648 1.080923 45 H 9.004918 2.708026 11.298352 2.163430 9.504487 46 H 7.782778 4.046319 8.907678 2.146451 7.601071 47 H 10.900495 5.056250 13.175951 3.410023 11.046106 48 H 9.934457 5.899853 11.211970 3.409772 9.474789 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787185 1.384743 2.426010 0.000000 30 C 2.413718 2.414591 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802562 6.134680 8.069228 7.512745 8.389326 33 H 5.735284 5.166358 6.872669 6.404031 7.171868 34 H 6.956520 6.575456 8.215388 7.894635 8.640264 35 H 6.226733 4.586530 7.153587 5.775489 6.968968 36 H 7.682827 6.278817 8.727860 7.515742 8.663380 37 H 6.519677 5.389835 7.583658 6.632995 7.641454 38 H 6.927817 5.446749 7.823017 6.541521 7.662175 39 H 8.748688 7.039754 9.653288 8.129172 9.385666 40 H 11.154100 10.297146 12.400784 11.633087 12.630119 41 H 11.172539 9.499917 12.119426 10.590064 11.862578 42 H 9.256771 8.806822 10.449772 10.052376 10.822122 43 H 2.899083 4.318209 4.232872 5.311699 5.285675 44 H 9.877853 8.708843 10.700105 9.626706 10.592014 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873162 2.148265 3.401696 47 H 2.147277 3.873561 1.084914 3.408049 2.157971 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785110 0.000000 33 H 8.496243 3.322724 0.000000 34 H 10.015256 2.573381 1.777339 0.000000 35 H 8.202859 3.060696 4.263218 4.705937 0.000000 36 H 9.932653 2.501380 4.733323 4.522692 1.773713 37 H 8.933049 2.490403 4.906457 4.844687 1.770886 38 H 8.846678 4.030150 2.546843 3.489042 3.451412 39 H 10.543549 4.291749 4.499013 4.655560 3.447618 40 H 13.989538 4.534226 6.139618 4.712639 6.464825 41 H 13.013345 5.791093 6.570408 6.212687 5.494462 42 H 12.137051 4.677310 3.659667 2.547463 6.692979 43 H 6.614333 5.159856 4.579396 5.161714 5.955996 44 H 11.643513 6.868876 4.780345 5.186066 7.113421 45 H 4.581466 6.831862 5.836595 6.879726 6.724165 46 H 4.597561 5.566273 4.771430 6.149450 3.667661 47 H 2.672229 8.948440 7.712660 9.011702 8.193185 48 H 2.672943 8.043783 6.960565 8.488071 5.961138 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954796 4.797079 0.000000 39 H 3.083303 4.625377 2.398788 0.000000 40 H 4.981875 6.206349 6.002933 4.952653 0.000000 41 H 4.464230 6.232573 4.736015 2.502791 4.298688 42 H 6.172153 6.983532 4.554556 5.284808 4.175710 43 H 6.857741 5.700965 6.557013 8.253650 9.350868 44 H 7.131935 8.289316 3.756055 4.579065 6.635375 45 H 8.024020 6.801550 7.374061 9.220009 11.163656 46 H 5.405965 4.698901 4.639204 6.058623 9.561196 47 H 9.732476 8.534067 8.814994 10.695662 13.291406 48 H 7.733716 6.990721 6.712435 8.144545 11.997715 41 42 43 44 45 41 H 0.000000 42 H 6.054808 0.000000 43 H 10.419958 7.491914 0.000000 44 H 5.486392 4.162770 9.282262 0.000000 45 H 11.585179 9.171445 2.222063 10.192439 0.000000 46 H 8.503516 8.320246 4.795486 8.055637 4.295548 47 H 13.159164 11.216296 4.678927 11.566381 2.457332 48 H 10.562790 10.552435 6.336888 9.750843 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933902 0.0607893 0.0595261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2930173077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000001 0.000000 0.000000 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1334 232. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 4 cycles NFock= 4 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 -0.000000777 -0.000005440 -0.000001915 2 9 -0.000000568 -0.000003337 -0.000002899 3 9 0.000000317 0.000002501 -0.000004215 4 8 0.000000357 0.000002436 0.000000620 5 7 -0.000001024 -0.000001616 0.000002791 6 7 -0.000000417 -0.000001121 -0.000000500 7 7 0.000000897 0.000001431 0.000005191 8 7 0.000000317 -0.000000824 0.000006014 9 7 0.000000393 0.000003240 0.000004713 10 6 0.000000242 0.000000362 -0.000000685 11 6 0.000000246 -0.000000392 -0.000002654 12 6 -0.000000414 -0.000002077 0.000000792 13 6 -0.000000248 0.000000737 -0.000001375 14 6 0.000000381 0.000001669 -0.000004533 15 6 -0.000000310 -0.000000702 -0.000002810 16 6 0.000000191 -0.000000910 -0.000002841 17 6 0.000000684 0.000003160 -0.000001251 18 6 -0.000000090 -0.000001958 -0.000000374 19 6 -0.000000382 -0.000000349 -0.000003881 20 6 0.000000694 0.000003662 -0.000002296 21 6 -0.000000603 -0.000002965 0.000003017 22 6 -0.000001077 -0.000003711 -0.000000870 23 6 0.000000792 0.000001942 -0.000003196 24 6 -0.000000121 -0.000000905 0.000000629 25 6 -0.000000687 -0.000001354 0.000004305 26 6 -0.000000417 -0.000002191 0.000001063 27 6 0.000000308 0.000001760 0.000001126 28 6 -0.000000580 -0.000001228 0.000002164 29 6 0.000000630 0.000002771 0.000002370 30 6 0.000000204 0.000001332 0.000002715 31 6 0.000000798 0.000002456 0.000003568 32 1 -0.000000496 -0.000002118 -0.000003773 33 1 -0.000000550 -0.000002088 0.000002218 34 1 -0.000000825 -0.000003812 0.000000331 35 1 0.000000641 0.000003068 -0.000003307 36 1 0.000000582 0.000002475 -0.000005041 37 1 0.000000349 0.000001201 -0.000006099 38 1 0.000000543 0.000002209 0.000002169 39 1 0.000000927 0.000004452 -0.000000516 40 1 -0.000000228 -0.000001820 -0.000004331 41 1 0.000001176 0.000005561 -0.000002050 42 1 -0.000001076 -0.000004509 0.000002263 43 1 -0.000001104 -0.000005658 -0.000000568 44 1 0.000000179 0.000001637 0.000007039 45 1 -0.000000899 -0.000004201 0.000001114 46 1 0.000000555 0.000002810 0.000000583 47 1 -0.000000457 -0.000002293 0.000002809 48 1 0.000000947 0.000004707 0.000002372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007039 RMS 0.000002417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000931 RMS 0.000000149 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 22 DE= 2.46D-11 DEPred=-2.90D-11 R=-8.47D-01 Trust test=-8.47D-01 RLast= 1.53D-04 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 0 Eigenvalues --- 0.00101 0.00249 0.00304 0.00485 0.00511 Eigenvalues --- 0.00776 0.00994 0.01308 0.01503 0.01566 Eigenvalues --- 0.01579 0.01802 0.01880 0.02029 0.02042 Eigenvalues --- 0.02115 0.02122 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02235 Eigenvalues --- 0.02245 0.02258 0.02269 0.02277 0.02369 Eigenvalues --- 0.02459 0.02535 0.02690 0.03119 0.03953 Eigenvalues --- 0.04767 0.04889 0.05151 0.05483 0.05636 Eigenvalues --- 0.05677 0.05757 0.05938 0.06189 0.06631 Eigenvalues --- 0.07334 0.08297 0.08403 0.09406 0.12197 Eigenvalues --- 0.14584 0.15769 0.15921 0.15997 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16011 0.16013 Eigenvalues --- 0.16055 0.16093 0.16174 0.16341 0.17128 Eigenvalues --- 0.17727 0.19094 0.20020 0.21022 0.22013 Eigenvalues --- 0.22502 0.22885 0.23458 0.23817 0.24159 Eigenvalues --- 0.24267 0.24354 0.24728 0.24956 0.25033 Eigenvalues --- 0.25094 0.25579 0.26109 0.26330 0.26999 Eigenvalues --- 0.27748 0.28266 0.29820 0.31251 0.32139 Eigenvalues --- 0.32527 0.33116 0.33607 0.34068 0.34373 Eigenvalues --- 0.34492 0.34571 0.34677 0.34893 0.35351 Eigenvalues --- 0.35366 0.35384 0.35477 0.35554 0.35594 Eigenvalues --- 0.35674 0.35866 0.35989 0.36338 0.36595 Eigenvalues --- 0.37303 0.40751 0.41458 0.41991 0.42259 Eigenvalues --- 0.43080 0.43431 0.44876 0.45328 0.46072 Eigenvalues --- 0.46649 0.46876 0.47075 0.47291 0.47474 Eigenvalues --- 0.47949 0.48638 0.49646 0.50618 0.51324 Eigenvalues --- 0.52282 0.53024 0.54349 0.55474 0.60044 Eigenvalues --- 0.62470 0.65238 1.22676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.00645804D-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= 1.00615622D-03 Quartic linear search produced a step of -0.63733. Iteration 1 RMS(Cart)= 0.00005148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 -0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 -0.00000 0.00000 2.53698 R5 2.66514 0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 -0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 -0.00000 -0.00000 0.00000 0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 0.00000 -0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 -0.00000 -0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 0.00000 -0.00000 0.00000 0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 0.00000 -0.00000 0.00000 0.00000 2.07186 R22 2.06732 -0.00000 -0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 -0.00000 0.00000 0.00000 2.63905 R26 2.06132 -0.00000 -0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 -0.00000 0.00000 -0.00000 2.06561 R28 2.06402 0.00000 -0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 -0.00000 0.00000 0.00000 2.61705 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 0.00000 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1.86573 0.00000 0.00000 0.00000 0.00000 1.86573 A3 2.09029 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A4 1.91125 0.00000 0.00000 -0.00000 -0.00000 1.91125 A5 2.26886 -0.00000 -0.00000 0.00000 -0.00000 2.26886 A6 1.95266 0.00000 -0.00000 0.00000 0.00000 1.95266 A7 1.77915 -0.00000 -0.00000 0.00000 0.00000 1.77915 A8 1.78444 -0.00000 -0.00000 0.00000 0.00000 1.78444 A9 1.86424 0.00000 0.00000 -0.00000 0.00000 1.86424 A10 1.89867 -0.00000 -0.00000 0.00000 0.00000 1.89867 A11 1.93393 0.00000 -0.00000 0.00000 0.00000 1.93393 A12 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91332 -0.00000 0.00000 -0.00000 0.00000 1.91332 A14 1.92981 -0.00000 -0.00000 -0.00000 -0.00000 1.92981 A15 1.93646 -0.00000 0.00000 -0.00000 -0.00000 1.93646 A16 1.95676 0.00000 0.00000 -0.00000 -0.00000 1.95676 A17 1.84973 0.00000 0.00000 0.00000 0.00000 1.84973 A18 1.92870 -0.00000 -0.00000 0.00000 0.00000 1.92870 A19 1.90995 -0.00000 -0.00000 -0.00000 -0.00000 1.90995 A20 1.87927 -0.00000 -0.00000 0.00000 0.00000 1.87927 A21 1.93353 -0.00000 -0.00000 0.00000 0.00000 1.93353 A22 1.90104 -0.00000 -0.00000 -0.00000 -0.00000 1.90104 A23 1.87626 0.00000 0.00000 -0.00000 0.00000 1.87626 A24 1.89497 0.00000 -0.00000 0.00000 0.00000 1.89497 A25 1.95703 -0.00000 0.00000 -0.00000 -0.00000 1.95703 A26 1.90013 -0.00000 0.00000 -0.00000 0.00000 1.90013 A27 2.14224 -0.00000 -0.00000 0.00000 0.00000 2.14224 A28 2.11157 0.00000 0.00000 -0.00000 0.00000 2.11157 A29 2.02935 -0.00000 0.00000 -0.00000 -0.00000 2.02935 A30 1.92286 -0.00000 -0.00000 0.00000 0.00000 1.92286 A31 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A32 1.92802 0.00000 -0.00000 0.00000 0.00000 1.92802 A33 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A34 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A35 1.89107 -0.00000 0.00000 -0.00000 -0.00000 1.89107 A36 1.98665 -0.00000 -0.00000 -0.00000 -0.00000 1.98665 A37 2.11174 0.00000 0.00000 0.00000 0.00000 2.11174 A38 2.18477 0.00000 -0.00000 0.00000 0.00000 2.18477 A39 2.07753 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.849516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749514 -1.472914 2.591669 2 9 0 -3.556751 -1.012205 1.734258 3 9 0 -6.955570 -0.992637 -1.493787 4 8 0 -0.810244 0.377265 -1.214071 5 7 0 -2.235607 1.998450 0.849166 6 7 0 1.595684 -1.030319 0.201471 7 7 0 -2.017927 2.782753 -0.241246 8 7 0 -3.911999 3.418889 0.836665 9 7 0 8.778234 0.623504 -1.724933 10 6 0 -1.520868 -0.153335 -0.117484 11 6 0 -0.845209 -1.510795 0.243372 12 6 0 -1.409794 0.829736 1.070452 13 6 0 -2.986926 -0.390487 -0.483527 14 6 0 -0.756619 -2.417731 -0.979177 15 6 0 0.511448 -1.321229 0.856844 16 6 0 -3.938724 -0.807456 0.446726 17 6 0 -3.444479 -0.186699 -1.787138 18 6 0 2.682263 -0.902068 1.038026 19 6 0 -5.273559 -1.016214 0.142535 20 6 0 -4.773424 -0.384853 -2.146434 21 6 0 -3.372113 2.383641 1.460512 22 6 0 2.406596 -1.104612 2.371482 23 6 0 -5.667467 -0.797245 -1.169835 24 6 0 3.989619 -0.576473 0.465087 25 6 0 -3.052068 3.614794 -0.192073 26 6 0 5.137304 -0.464428 1.265930 27 6 0 4.112181 -0.368992 -0.917637 28 6 0 6.366368 -0.156455 0.710279 29 6 0 5.337355 -0.060747 -1.484600 30 6 0 6.477957 0.048479 -0.674587 31 6 0 7.741142 0.364488 -1.251626 32 1 0 -1.489425 -1.977498 0.997839 33 1 0 -0.366606 1.145273 1.165267 34 1 0 -1.728062 0.376287 2.010273 35 1 0 -0.107647 -1.970336 -1.733186 36 1 0 -1.745561 -2.573587 -1.417935 37 1 0 -0.345428 -3.391321 -0.703479 38 1 0 -1.053956 1.317868 -1.280987 39 1 0 -2.721840 0.130875 -2.531347 40 1 0 -5.976836 -1.334794 0.901666 41 1 0 -5.117815 -0.224573 -3.161364 42 1 0 -3.750058 1.889236 2.345090 43 1 0 3.078936 -1.066132 3.216769 44 1 0 -3.177369 4.395983 -0.928576 45 1 0 5.071052 -0.621925 2.338283 46 1 0 3.225962 -0.453558 -1.537155 47 1 0 7.247367 -0.072949 1.337899 48 1 0 5.422563 0.097866 -2.554595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414898 0.000000 3 F 8.734411 4.687497 0.000000 4 O 4.509952 4.262227 6.302373 0.000000 5 N 4.898738 3.404828 6.059215 2.986109 0.000000 6 N 2.573896 5.375626 8.717756 3.126266 4.926636 7 N 5.813333 4.546681 6.340564 2.862038 1.360704 8 N 6.981367 4.535027 5.844304 4.803945 2.197293 9 N 9.353521 12.914852 15.818278 9.605234 11.393908 10 C 3.772987 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134294 6.373596 2.385401 3.822956 12 C 3.504127 2.905652 6.375892 2.404836 1.448043 13 C 4.958776 2.372721 4.139244 2.420968 2.836824 14 C 3.988992 4.144753 6.381435 2.805361 5.003289 15 C 1.757641 4.173200 7.835164 2.986711 4.308903 16 C 5.198383 1.358515 3.591830 3.734863 3.306913 17 C 6.198216 3.618604 3.614326 2.754207 3.631301 18 C 2.544640 6.278708 9.965245 4.348131 5.712628 19 C 6.517993 2.341159 2.346757 4.868608 4.337820 20 C 7.357740 4.115049 2.357353 4.142091 4.592850 21 C 5.756764 3.411861 5.741803 4.212139 1.346760 22 C 1.711739 5.998008 10.129314 5.039862 5.787615 23 C 7.468807 3.596538 1.342510 4.997404 4.865176 24 C 3.977970 7.664748 11.126884 5.173768 6.747680 25 C 6.934408 5.037318 6.177394 4.068397 2.088865 26 C 4.693328 8.723874 12.415017 6.498629 7.784553 27 C 4.984115 8.139951 11.100270 4.987489 7.001485 28 C 6.068092 10.012449 13.528900 7.449278 8.868871 29 C 6.297497 9.506390 12.328199 6.169117 8.187582 30 C 6.767432 10.374149 13.498691 7.315533 9.058168 31 C 8.187175 11.766613 14.761225 8.551478 10.325632 32 H 2.794234 2.397487 6.087438 3.301324 4.048092 33 H 3.183590 3.893005 7.419950 2.539272 2.078700 34 H 3.145782 2.312617 6.440437 3.352431 2.058442 35 H 4.436950 4.983724 6.921507 2.504866 5.191148 36 H 4.849104 3.956596 5.445121 3.102242 5.126735 37 H 3.967012 4.681384 7.076175 3.831319 5.918878 38 H 5.102787 4.559049 6.341353 0.973965 2.529238 39 H 6.392787 4.494340 4.501475 2.334549 3.892573 40 H 6.936784 2.579551 2.610208 5.839621 5.010995 41 H 8.311516 5.198500 2.597706 4.765431 5.416023 42 H 5.622366 2.971337 5.772129 4.857592 2.131497 43 H 2.445900 6.799492 11.085398 6.069716 6.575832 44 H 7.890278 6.040126 6.605414 4.672781 3.129768 45 H 4.411811 8.657722 12.627819 6.943143 7.903866 46 H 4.921288 7.551121 10.195885 4.133474 6.444812 47 H 6.764165 10.852109 14.511639 8.464061 9.718865 48 H 7.126625 10.012722 12.471274 6.381453 8.593333 6 7 8 9 10 6 N 0.000000 7 N 5.271973 0.000000 8 N 7.108692 2.270258 0.000000 9 N 7.618082 11.109489 13.244545 0.000000 10 C 3.253264 2.980436 4.403260 10.452697 0.000000 11 C 2.488086 4.477129 5.836008 10.051870 1.558663 12 C 3.639757 2.429949 3.608241 10.566580 1.545949 13 C 4.677491 3.326727 4.136425 11.873847 1.529560 14 C 2.975260 5.401895 6.878942 10.035870 2.540488 15 C 1.299889 4.944311 6.483519 8.876221 2.538425 16 C 5.544320 4.129452 4.244380 12.980168 2.567535 17 C 5.483567 3.639022 4.483657 12.249694 2.547379 18 C 1.377290 6.107883 7.886414 6.864559 4.422908 19 C 6.869510 5.017827 4.691034 14.269863 3.859386 20 C 6.818711 4.610448 4.910131 13.595656 3.840489 21 C 6.157866 2.211129 1.323783 12.683693 3.514744 22 C 2.317768 6.443164 7.921008 7.769477 4.746036 23 C 7.395145 5.195942 4.988336 14.526009 4.326239 24 C 2.450795 6.919098 8.862086 5.400644 5.557329 25 C 6.582823 1.328216 1.355050 12.298517 4.068038 26 C 3.741173 8.000818 9.856688 4.835828 6.807486 27 C 2.832404 6.925982 9.045059 4.838266 5.693681 28 C 4.876674 8.935364 10.883193 3.515066 7.930554 29 C 4.216990 7.983206 10.151191 3.516476 6.993769 30 C 5.076207 8.935552 11.027001 2.593290 8.020742 31 C 6.467119 10.104865 12.226448 1.169046 9.345547 32 H 3.324041 4.947185 5.917418 10.936339 2.138341 33 H 3.084264 2.717808 4.224585 9.604874 2.159665 34 H 4.037028 3.308238 3.924840 11.153256 2.202449 35 H 2.743696 5.335439 7.079617 9.256725 2.812326 36 H 4.020954 5.490825 6.759175 11.002995 2.756679 37 H 3.187661 6.413276 7.840373 10.020149 3.494225 38 H 3.838262 2.038673 4.131241 9.866670 1.932921 39 H 5.240007 3.573865 4.854999 11.538833 2.711059 40 H 7.610916 5.825239 5.183173 15.114432 4.721246 41 H 7.551752 5.213483 5.541935 13.995812 4.712569 42 H 6.457234 3.238486 2.154394 13.233490 3.899443 43 H 3.360557 7.262905 8.640225 7.730283 5.754010 44 H 7.314629 2.102199 2.147201 12.561935 4.908988 45 H 4.100114 8.276437 9.963847 5.639505 7.050090 46 H 2.452199 6.296940 8.460577 5.658891 4.963667 47 H 5.843761 9.823156 11.703658 3.494216 8.888562 48 H 4.849093 8.241425 10.472053 3.496450 7.363005 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891963 3.860246 2.486219 0.000000 16 C 3.178974 3.076511 1.394687 3.840830 4.498465 17 C 3.554210 3.652246 1.396527 3.585372 4.891540 18 C 3.666754 4.443549 5.892075 4.265238 2.218324 19 C 4.457024 4.381466 2.451974 4.860580 5.836915 20 C 4.733898 4.810154 2.440669 4.650785 6.150313 21 C 4.799303 2.533271 3.409316 5.987158 5.401159 22 C 3.907438 4.472048 6.144195 4.791360 2.435700 23 C 5.075479 5.078753 2.796743 5.174819 6.523878 24 C 4.929267 5.612268 7.043199 5.291777 3.578521 25 C 5.597455 3.470963 4.016399 6.502305 6.177637 26 C 6.158812 6.676643 8.310787 6.602592 4.722287 27 C 5.217986 5.990130 7.112401 5.282645 4.125629 28 C 7.352488 7.846718 9.432076 7.661891 5.971454 29 C 6.581232 7.269475 8.390741 6.553422 5.510041 30 C 7.543391 8.116165 9.476984 7.649449 6.310358 31 C 8.914994 9.452414 10.781995 8.945776 7.717238 32 H 1.096379 2.809301 2.637340 2.153927 2.110465 33 H 2.851955 1.093980 3.455887 4.176810 2.636235 34 H 2.731749 1.090952 2.896847 4.205598 3.037658 35 H 2.159156 4.170896 3.513946 1.090805 2.740962 36 H 2.167972 4.229352 2.679558 1.093072 3.440511 37 H 2.163952 4.700748 4.003861 1.092230 2.730225 38 H 3.220028 2.427789 2.700147 3.759547 3.739739 39 H 3.730401 3.896514 2.129708 3.573054 4.903325 40 H 5.176672 5.056833 3.427833 5.653405 6.488454 41 H 5.612643 5.724444 3.426226 5.347141 7.002661 42 H 4.941213 2.867766 3.712220 6.209782 5.539170 43 H 4.943453 5.324442 7.137462 5.843309 3.496614 44 H 6.457745 4.454050 4.810887 7.231133 7.034317 45 H 6.338839 6.761366 8.540912 6.942061 4.844964 46 H 4.567544 5.471443 6.301912 4.475519 3.721918 47 H 8.291873 8.708202 10.399960 8.656248 6.867475 48 H 7.049920 7.769022 8.674521 6.855105 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648012 6.784562 0.000000 19 C 1.384882 2.785188 8.006875 0.000000 20 C 2.756773 1.390846 8.123765 2.426547 0.000000 21 C 3.395867 4.142356 6.901438 4.112368 4.757971 22 C 6.637475 7.236834 1.376635 7.997549 8.513654 23 C 2.366839 2.386526 8.637339 1.387597 1.386768 24 C 7.931728 7.777548 1.464053 9.279218 9.145910 25 C 4.555274 4.141203 7.402550 5.147156 4.772815 26 C 9.119377 9.112922 2.504135 10.485826 10.482036 27 C 8.177458 7.608704 2.480615 9.467575 8.970182 28 C 10.328997 10.123770 3.773060 11.685436 11.502518 29 C 9.504379 8.787946 3.757788 10.777383 10.137599 30 C 10.511766 9.987383 4.271285 11.827908 11.355513 31 C 11.860738 11.211989 5.695518 13.161780 12.568872 32 H 2.769799 3.845165 4.308265 3.996909 4.817429 33 H 4.133942 4.468125 3.674698 5.458588 5.720899 34 H 2.955157 4.205161 4.693658 4.242411 5.208817 35 H 4.558668 3.784008 4.074851 5.578111 4.945098 36 H 3.377298 2.952942 5.332106 4.160198 3.806470 37 H 4.572867 4.587814 4.289072 5.535644 5.543295 38 H 3.977924 2.869584 4.925979 5.027863 4.181232 39 H 3.351148 1.084854 6.558332 3.869978 2.150147 40 H 2.153824 3.867897 8.670978 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303260 4.634457 7.132640 3.951448 5.137367 43 H 7.549013 8.268460 2.220628 8.900426 9.533500 44 H 5.435706 4.670059 8.140772 5.901964 5.185264 45 H 9.208065 9.472211 2.734129 10.582426 10.820471 46 H 7.442698 6.680456 2.669893 8.682154 8.022849 47 H 11.245546 11.139765 4.649466 12.613176 12.519475 48 H 9.872245 8.904740 4.627746 11.087052 10.215564 21 22 23 24 25 21 C 0.000000 22 C 6.811112 0.000000 23 C 4.722860 8.821898 0.000000 24 C 7.996765 2.533622 9.796990 0.000000 25 C 2.085475 7.657782 5.221342 8.220945 0.000000 26 C 8.975496 3.014771 11.080920 1.403953 9.264537 27 C 8.321493 3.777362 9.792269 1.403565 8.229427 28 C 10.092222 4.397544 12.196664 2.425998 10.185455 29 C 9.513335 4.954632 11.033930 2.425622 9.250008 30 C 10.345797 5.213841 12.184903 2.807356 10.186894 31 C 11.616243 6.613815 13.459090 4.231599 11.321684 32 H 4.772642 4.222298 4.852612 5.680371 5.927181 33 H 3.264015 3.769295 6.109435 4.736176 3.892636 34 H 2.652284 4.406691 5.197036 5.998936 4.134157 35 H 6.309798 4.890726 5.710088 4.854158 6.499101 36 H 5.958627 5.810162 4.312573 6.358186 6.442496 37 H 6.869779 4.717845 5.938924 5.299203 7.528153 38 H 3.745068 5.584296 5.076469 5.663475 3.233273 39 H 4.629551 7.201737 3.375180 7.383944 4.209387 40 H 4.574238 8.514416 2.162356 10.004793 5.852261 41 H 5.586769 9.381024 2.143888 9.809197 5.274915 42 H 1.081554 6.846036 4.821653 8.337670 3.146735 43 H 7.523390 1.080755 9.788470 2.939535 8.433296 44 H 3.129727 8.504563 5.764410 8.833648 1.080923 45 H 9.005051 2.708028 11.298381 2.163429 9.504608 46 H 7.782692 4.046317 8.907644 2.146451 7.600947 47 H 10.900606 5.056252 13.175973 3.410023 11.046204 48 H 9.934393 5.899852 11.211938 3.409771 9.474686 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787185 1.384743 2.426010 0.000000 30 C 2.413718 2.414591 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802557 6.134683 8.069223 7.512746 8.389325 33 H 5.735355 5.166336 6.872732 6.404018 7.171895 34 H 6.956586 6.575450 8.215448 7.894634 8.640294 35 H 6.226714 4.586543 7.153569 5.775498 6.968962 36 H 7.682807 6.278828 8.727842 7.515751 8.663374 37 H 6.519634 5.389862 7.583619 6.633016 7.641443 38 H 6.927847 5.446696 7.823041 6.541475 7.662166 39 H 8.748705 7.039728 9.653301 8.129146 9.385660 40 H 11.154117 10.297131 12.400798 11.633073 12.630119 41 H 11.172553 9.499895 12.119436 10.590040 11.862570 42 H 9.256864 8.806804 10.449858 10.052365 10.822160 43 H 2.899085 4.318207 4.232872 5.311697 5.285674 44 H 9.877917 8.708769 10.700161 9.626636 10.592008 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873162 2.148265 3.401696 47 H 2.147278 3.873561 1.084914 3.408049 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785109 0.000000 33 H 8.496269 3.322717 0.000000 34 H 10.015286 2.573378 1.777340 0.000000 35 H 8.202853 3.060696 4.263227 4.705940 0.000000 36 H 9.932647 2.501379 4.733325 4.522685 1.773713 37 H 8.933038 2.490404 4.906460 4.844688 1.770885 38 H 8.846669 4.030151 2.546841 3.489038 3.451416 39 H 10.543540 4.291764 4.499009 4.655549 3.447630 40 H 13.989537 4.534223 6.139617 4.712631 6.464808 41 H 13.013334 5.791108 6.570403 6.212672 5.494467 42 H 12.137088 4.677305 3.659674 2.547466 6.692966 43 H 6.614332 5.159860 4.579381 5.161728 5.956001 44 H 11.643504 6.868879 4.780344 5.186067 7.113410 45 H 4.581467 6.831853 5.836701 6.879823 6.724135 46 H 4.597562 5.566279 4.771362 6.149410 3.667696 47 H 2.672229 8.948434 7.712746 9.011782 8.193160 48 H 2.672943 8.043786 6.960526 8.488049 5.961157 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954807 4.797082 0.000000 39 H 3.083330 4.625398 2.398789 0.000000 40 H 4.981852 6.206332 6.002944 4.952652 0.000000 41 H 4.464248 6.232590 4.736021 2.502791 4.298688 42 H 6.172127 6.983521 4.554543 5.284761 4.175690 43 H 6.857746 5.700975 6.556985 8.253645 9.350877 44 H 7.131932 8.289311 3.756044 4.579031 6.635406 45 H 8.023988 6.801480 7.374119 9.220041 11.163686 46 H 5.405995 4.698967 4.639102 6.058574 9.561167 47 H 9.732449 8.534011 8.815038 10.695685 13.291429 48 H 7.733735 6.990764 6.712360 8.144503 11.997690 41 42 43 44 45 41 H 0.000000 42 H 6.054749 0.000000 43 H 10.419958 7.491941 0.000000 44 H 5.486366 4.162770 9.282238 0.000000 45 H 11.585207 9.171584 2.222067 10.192557 0.000000 46 H 8.503476 8.320178 4.795483 8.055499 4.295547 47 H 13.159182 11.216414 4.678929 11.566476 2.457333 48 H 10.562751 10.552389 6.336886 9.750722 4.958016 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482803 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933905 0.0607893 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2930264087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-86734.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 0.000001 -0.000002 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2522 2076. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2735 1895. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 4 cycles NFock= 4 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 -0.000000940 -0.000004886 -0.000002099 2 9 -0.000000635 -0.000003251 -0.000002911 3 9 0.000000380 0.000002489 -0.000004191 4 8 0.000000430 0.000002305 0.000000644 5 7 -0.000000818 -0.000001592 0.000002848 6 7 -0.000000235 -0.000000609 -0.000000783 7 7 0.000000390 0.000000571 0.000004495 8 7 -0.000000237 -0.000001362 0.000005398 9 7 0.000000513 0.000003253 0.000004661 10 6 0.000000165 0.000000181 -0.000000570 11 6 0.000000015 -0.000000414 -0.000002832 12 6 -0.000000278 -0.000002090 0.000001059 13 6 -0.000000030 0.000000840 -0.000001567 14 6 0.000000403 0.000001682 -0.000004483 15 6 -0.000000255 -0.000001276 -0.000002282 16 6 0.000000018 -0.000000901 -0.000002660 17 6 0.000000721 0.000003136 -0.000001278 18 6 -0.000000287 -0.000001832 -0.000000430 19 6 -0.000000260 -0.000000392 -0.000003741 20 6 0.000000671 0.000003684 -0.000002276 21 6 -0.000000474 -0.000002720 0.000003195 22 6 -0.000000923 -0.000004198 -0.000000865 23 6 0.000000749 0.000001978 -0.000003280 24 6 -0.000000159 -0.000000831 0.000000633 25 6 -0.000000210 -0.000000343 0.000005349 26 6 -0.000000451 -0.000002169 0.000001182 27 6 0.000000322 0.000001669 0.000001113 28 6 -0.000000457 -0.000001215 0.000002291 29 6 0.000000592 0.000002761 0.000002216 30 6 0.000000223 0.000001329 0.000002685 31 6 0.000000627 0.000002440 0.000003643 32 1 -0.000000415 -0.000001983 -0.000003851 33 1 -0.000000490 -0.000002111 0.000002215 34 1 -0.000000820 -0.000003768 0.000000312 35 1 0.000000658 0.000003088 -0.000003369 36 1 0.000000603 0.000002473 -0.000005054 37 1 0.000000348 0.000001227 -0.000006071 38 1 0.000000452 0.000002206 0.000002186 39 1 0.000000920 0.000004460 -0.000000546 40 1 -0.000000265 -0.000001815 -0.000004364 41 1 0.000001193 0.000005562 -0.000002059 42 1 -0.000000998 -0.000004491 0.000002162 43 1 -0.000001135 -0.000005752 -0.000000563 44 1 0.000000204 0.000001596 0.000007019 45 1 -0.000000864 -0.000004155 0.000001037 46 1 0.000000578 0.000002819 0.000000587 47 1 -0.000000472 -0.000002294 0.000002805 48 1 0.000000936 0.000004699 0.000002387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007019 RMS 0.000002397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000065 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 23 DE= -4.32D-11 DEPred=-4.85D-11 R= 8.91D-01 Trust test= 8.91D-01 RLast= 2.11D-04 DXMaxT set to 6.31D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 0 Eigenvalues --- 0.00100 0.00271 0.00304 0.00486 0.00508 Eigenvalues --- 0.00749 0.00995 0.01308 0.01511 0.01555 Eigenvalues --- 0.01584 0.01802 0.01877 0.02030 0.02042 Eigenvalues --- 0.02115 0.02122 0.02130 0.02154 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02235 Eigenvalues --- 0.02244 0.02258 0.02269 0.02277 0.02359 Eigenvalues --- 0.02398 0.02460 0.02660 0.03129 0.03952 Eigenvalues --- 0.04752 0.04888 0.05147 0.05486 0.05634 Eigenvalues --- 0.05679 0.05790 0.05946 0.06186 0.06601 Eigenvalues --- 0.07335 0.08309 0.08403 0.09407 0.12145 Eigenvalues --- 0.14560 0.15768 0.15917 0.15997 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16011 0.16013 Eigenvalues --- 0.16048 0.16079 0.16186 0.16335 0.17127 Eigenvalues --- 0.17798 0.19097 0.19968 0.21015 0.22016 Eigenvalues --- 0.22485 0.22892 0.23456 0.23822 0.24184 Eigenvalues --- 0.24263 0.24358 0.24727 0.24957 0.25032 Eigenvalues --- 0.25081 0.25550 0.26109 0.26368 0.26950 Eigenvalues --- 0.27758 0.28278 0.29820 0.31365 0.32139 Eigenvalues --- 0.32554 0.33183 0.33606 0.34094 0.34371 Eigenvalues --- 0.34487 0.34573 0.34697 0.34887 0.35350 Eigenvalues --- 0.35366 0.35384 0.35472 0.35554 0.35609 Eigenvalues --- 0.35676 0.35860 0.36000 0.36281 0.36603 Eigenvalues --- 0.37347 0.40791 0.41462 0.41961 0.42263 Eigenvalues --- 0.43101 0.43423 0.44889 0.45368 0.46083 Eigenvalues --- 0.46646 0.46838 0.47076 0.47307 0.47454 Eigenvalues --- 0.47936 0.48656 0.49832 0.50658 0.51377 Eigenvalues --- 0.52299 0.53026 0.54355 0.55475 0.59837 Eigenvalues --- 0.62568 0.65025 1.22647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.42863666D-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= 9.99298577D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 -0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 -0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 -0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 0.00000 0.00000 -0.00000 -0.00000 1.86573 A3 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A4 1.91125 0.00000 0.00000 0.00000 0.00000 1.91125 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95266 0.00000 0.00000 0.00000 0.00000 1.95266 A7 1.77915 -0.00000 0.00000 -0.00000 -0.00000 1.77915 A8 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A9 1.86424 0.00000 0.00000 0.00000 0.00000 1.86424 A10 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A11 1.93393 0.00000 0.00000 -0.00000 -0.00000 1.93393 A12 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91332 0.00000 0.00000 -0.00000 -0.00000 1.91332 A14 1.92981 -0.00000 0.00000 0.00000 0.00000 1.92981 A15 1.93646 0.00000 0.00000 0.00000 0.00000 1.93646 A16 1.95676 -0.00000 0.00000 0.00000 0.00000 1.95676 A17 1.84973 -0.00000 0.00000 -0.00000 -0.00000 1.84973 A18 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A19 1.90995 -0.00000 0.00000 -0.00000 -0.00000 1.90995 A20 1.87927 -0.00000 0.00000 -0.00000 -0.00000 1.87927 A21 1.93353 -0.00000 0.00000 -0.00000 -0.00000 1.93353 A22 1.90104 0.00000 0.00000 0.00000 0.00000 1.90104 A23 1.87626 0.00000 0.00000 -0.00000 -0.00000 1.87626 A24 1.89497 0.00000 0.00000 0.00000 0.00000 1.89497 A25 1.95703 0.00000 0.00000 0.00000 0.00000 1.95703 A26 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A27 2.14224 -0.00000 0.00000 0.00000 0.00000 2.14224 A28 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A29 2.02935 0.00000 0.00000 0.00000 0.00000 2.02935 A30 1.92286 -0.00000 0.00000 0.00000 0.00000 1.92286 A31 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A32 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A33 1.89578 0.00000 0.00000 -0.00000 -0.00000 1.89578 A34 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A35 1.89107 -0.00000 0.00000 -0.00000 -0.00000 1.89107 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11174 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A38 2.18477 0.00000 0.00000 0.00000 0.00000 2.18477 A39 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A40 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A41 2.16077 -0.00000 0.00000 -0.00000 -0.00000 2.16077 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05424 -0.00000 0.00000 0.00000 0.00000 2.05424 A44 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A45 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A47 2.20260 0.00000 0.00000 -0.00000 -0.00000 2.20260 A48 2.04606 0.00000 0.00000 -0.00000 -0.00000 2.04606 A49 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A53 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A54 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A55 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A56 2.21480 0.00000 0.00000 0.00000 0.00000 2.21480 A57 1.92848 -0.00000 0.00000 0.00000 0.00000 1.92848 A58 2.10516 0.00000 0.00000 -0.00000 -0.00000 2.10516 A59 2.24950 -0.00000 0.00000 0.00000 0.00000 2.24950 A60 2.06875 -0.00000 0.00000 -0.00000 -0.00000 2.06875 A61 2.08509 0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12292 -0.00000 0.00000 0.00000 0.00000 2.12292 A64 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A65 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A66 2.01711 0.00000 0.00000 0.00000 0.00000 2.01711 A67 2.11502 -0.00000 0.00000 -0.00000 -0.00000 2.11502 A68 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09655 -0.00000 0.00000 0.00000 0.00000 2.09655 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.11008 -0.00000 0.00000 0.00000 0.00000 2.11008 A73 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 A74 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A75 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.08829 -0.00000 0.00000 0.00000 0.00000 2.08829 A78 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A79 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A80 2.08752 -0.00000 0.00000 0.00000 0.00000 2.08752 A81 2.08666 -0.00000 0.00000 -0.00000 -0.00000 2.08666 A82 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A83 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A84 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14198 -0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00760 0.00000 0.00000 0.00001 0.00001 0.00761 D2 -3.12644 0.00000 0.00000 0.00000 0.00000 -3.12644 D3 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D4 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13876 D5 -2.86609 0.00000 0.00000 -0.00001 -0.00001 -2.86609 D6 -0.79097 0.00000 0.00000 -0.00001 -0.00001 -0.79098 D7 1.33403 -0.00000 0.00000 -0.00001 -0.00001 1.33402 D8 3.00405 -0.00000 0.00000 -0.00000 -0.00000 3.00405 D9 0.01699 -0.00000 0.00000 -0.00001 -0.00001 0.01698 D10 -1.03562 -0.00000 0.00000 0.00000 0.00000 -1.03561 D11 1.04756 0.00000 0.00000 0.00000 0.00000 1.04757 D12 3.10377 0.00000 0.00000 0.00000 0.00000 3.10378 D13 1.91545 0.00000 0.00000 0.00001 0.00001 1.91546 D14 -2.28456 0.00000 0.00000 0.00001 0.00001 -2.28455 D15 -0.22835 0.00000 0.00000 0.00001 0.00001 -0.22834 D16 -0.02393 -0.00000 0.00000 0.00000 0.00000 -0.02393 D17 3.12625 -0.00000 0.00000 -0.00000 -0.00000 3.12625 D18 -2.99022 -0.00000 0.00000 -0.00000 -0.00000 -2.99022 D19 0.15996 -0.00000 0.00000 -0.00000 -0.00000 0.15995 D20 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D21 3.12754 -0.00000 0.00000 -0.00000 -0.00000 3.12754 D22 0.00077 0.00000 0.00000 0.00000 0.00000 0.00078 D23 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D24 -0.00530 0.00000 0.00000 0.00001 0.00001 -0.00529 D25 3.12736 -0.00000 0.00000 0.00000 0.00000 3.12736 D26 0.01902 0.00000 0.00000 0.00001 0.00001 0.01903 D27 -3.13163 0.00000 0.00000 0.00001 0.00001 -3.13163 D28 -0.00834 -0.00000 0.00000 -0.00001 -0.00001 -0.00835 D29 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D30 -0.93293 -0.00000 0.00000 0.00000 0.00000 -0.93293 D31 1.23284 -0.00000 0.00000 0.00000 0.00000 1.23284 D32 -3.00463 -0.00000 0.00000 0.00000 0.00000 -3.00463 D33 -2.99230 -0.00000 0.00000 0.00000 0.00000 -2.99230 D34 -0.82653 -0.00000 0.00000 0.00000 0.00000 -0.82653 D35 1.21918 -0.00000 0.00000 0.00000 0.00000 1.21918 D36 1.16343 0.00000 0.00000 0.00000 0.00000 1.16344 D37 -2.95399 0.00000 0.00000 0.00000 0.00000 -2.95398 D38 -0.90827 0.00000 0.00000 0.00000 0.00000 -0.90827 D39 1.28518 0.00000 0.00000 0.00000 0.00000 1.28518 D40 -0.80165 0.00000 0.00000 0.00000 0.00000 -0.80164 D41 -2.90178 -0.00000 0.00000 0.00000 0.00000 -2.90177 D42 -2.95998 0.00000 0.00000 0.00000 0.00000 -2.95997 D43 1.23638 0.00000 0.00000 0.00000 0.00000 1.23639 D44 -0.86375 -0.00000 0.00000 0.00000 0.00000 -0.86375 D45 -0.84233 0.00000 0.00000 0.00000 0.00000 -0.84233 D46 -2.92915 0.00000 0.00000 0.00000 0.00000 -2.92915 D47 1.25390 -0.00000 0.00000 0.00000 0.00000 1.25390 D48 -3.04827 0.00000 0.00000 0.00000 0.00000 -3.04827 D49 0.08538 0.00000 0.00000 0.00001 0.00001 0.08539 D50 1.18160 -0.00000 0.00000 0.00000 0.00000 1.18161 D51 -1.96793 -0.00000 0.00000 0.00001 0.00001 -1.96792 D52 -0.94164 0.00000 0.00000 0.00000 0.00000 -0.94164 D53 2.19201 0.00000 0.00000 0.00001 0.00001 2.19202 D54 1.11909 -0.00000 0.00000 -0.00000 -0.00000 1.11909 D55 -0.97855 -0.00000 0.00000 -0.00000 -0.00000 -0.97855 D56 -3.07367 -0.00000 0.00000 -0.00000 -0.00000 -3.07367 D57 -1.06257 -0.00000 0.00000 -0.00000 -0.00000 -1.06258 D58 3.12298 -0.00000 0.00000 -0.00000 -0.00000 3.12297 D59 1.02786 -0.00000 0.00000 -0.00000 -0.00000 1.02785 D60 -3.12910 -0.00000 0.00000 -0.00000 -0.00000 -3.12910 D61 1.05645 -0.00000 0.00000 -0.00000 -0.00000 1.05645 D62 -1.03867 -0.00000 0.00000 -0.00000 -0.00000 -1.03867 D63 1.78464 -0.00000 0.00000 -0.00000 -0.00000 1.78463 D64 -1.34851 -0.00000 0.00000 -0.00001 -0.00001 -1.34852 D65 -2.32846 0.00000 0.00000 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3.13609 D84 -0.00598 -0.00000 0.00000 -0.00000 -0.00000 -0.00598 D85 0.00497 0.00000 0.00000 0.00000 0.00000 0.00497 D86 3.13599 0.00000 0.00000 -0.00001 -0.00001 3.13598 D87 -3.13462 0.00000 0.00000 0.00000 0.00000 -3.13461 D88 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D89 -3.11517 -0.00000 0.00000 -0.00004 -0.00004 -3.11521 D90 0.02627 -0.00000 0.00000 -0.00004 -0.00004 0.02623 D91 0.02433 -0.00000 0.00000 -0.00004 -0.00004 0.02429 D92 -3.11741 -0.00000 0.00000 -0.00004 -0.00004 -3.11746 D93 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D95 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D96 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D97 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D98 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D101 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D102 0.00200 -0.00000 0.00000 -0.00001 -0.00001 0.00200 D103 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D104 -3.13944 -0.00000 0.00000 -0.00001 -0.00001 -3.13945 D105 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D106 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D107 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D111 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D112 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00147 D113 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D114 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14097 0.00000 0.00000 0.00000 0.00000 3.14098 D120 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.230109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472919 2.591659 2 9 0 -3.556749 -1.012201 1.734256 3 9 0 -6.955571 -0.992632 -1.493785 4 8 0 -0.810247 0.377277 -1.214074 5 7 0 -2.235611 1.998446 0.849176 6 7 0 1.595687 -1.030319 0.201463 7 7 0 -2.017941 2.782753 -0.241235 8 7 0 -3.912006 3.418882 0.836696 9 7 0 8.778245 0.623486 -1.724925 10 6 0 -1.520868 -0.153331 -0.117488 11 6 0 -0.845207 -1.510792 0.243360 12 6 0 -1.409792 0.829734 1.070452 13 6 0 -2.986927 -0.390481 -0.483529 14 6 0 -0.756616 -2.417720 -0.979195 15 6 0 0.511449 -1.321229 0.856834 16 6 0 -3.938723 -0.807452 0.446725 17 6 0 -3.444481 -0.186693 -1.787140 18 6 0 2.682264 -0.902068 1.038020 19 6 0 -5.273559 -1.016209 0.142535 20 6 0 -4.773426 -0.384847 -2.146434 21 6 0 -3.372112 2.383632 1.460534 22 6 0 2.406593 -1.104612 2.371476 23 6 0 -5.667468 -0.797240 -1.169834 24 6 0 3.989621 -0.576474 0.465084 25 6 0 -3.052088 3.614787 -0.192053 26 6 0 5.137295 -0.464381 1.265938 27 6 0 4.112197 -0.369044 -0.917646 28 6 0 6.366361 -0.156412 0.710289 29 6 0 5.337373 -0.060803 -1.484606 30 6 0 6.477964 0.048469 -0.674584 31 6 0 7.741151 0.364473 -1.251621 32 1 0 -1.489423 -1.977500 0.997823 33 1 0 -0.366606 1.145275 1.165265 34 1 0 -1.728054 0.376279 2.010273 35 1 0 -0.107646 -1.970319 -1.733202 36 1 0 -1.745558 -2.573577 -1.417953 37 1 0 -0.345421 -3.391311 -0.703504 38 1 0 -1.053965 1.317878 -1.280987 39 1 0 -2.721843 0.130882 -2.531349 40 1 0 -5.976835 -1.334790 0.901666 41 1 0 -5.117819 -0.224567 -3.161363 42 1 0 -3.750048 1.889223 2.345114 43 1 0 3.078932 -1.066136 3.216764 44 1 0 -3.177397 4.395978 -0.928553 45 1 0 5.071032 -0.621833 2.338296 46 1 0 3.225986 -0.453645 -1.537171 47 1 0 7.247351 -0.072868 1.337917 48 1 0 5.422591 0.097770 -2.554607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414893 0.000000 3 F 8.734405 4.687497 0.000000 4 O 4.509953 4.262226 6.302373 0.000000 5 N 4.898732 3.404815 6.059211 2.986110 0.000000 6 N 2.573896 5.375628 8.717758 3.126274 4.926641 7 N 5.813332 4.546666 6.340552 2.862037 1.360704 8 N 6.981358 4.535011 5.844304 4.803949 2.197293 9 N 9.353522 12.914855 15.818288 9.605247 11.393926 10 C 3.772985 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822955 12 C 3.504122 2.905647 6.375892 2.404835 1.448043 13 C 4.958773 2.372721 4.139244 2.420967 2.836820 14 C 3.988993 4.144762 6.381436 2.805361 5.003288 15 C 1.757641 4.173201 7.835163 2.986714 4.308902 16 C 5.198378 1.358515 3.591830 3.734862 3.306904 17 C 6.198212 3.618604 3.614326 2.754207 3.631302 18 C 2.544640 6.278707 9.965245 4.348136 5.712630 19 C 6.517988 2.341159 2.346757 4.868608 4.337812 20 C 7.357735 4.115049 2.357353 4.142091 4.592850 21 C 5.756754 3.411847 5.741807 4.212142 1.346760 22 C 1.711739 5.998003 10.129310 5.039864 5.787610 23 C 7.468802 3.596538 1.342510 4.997404 4.865172 24 C 3.977970 7.664748 11.126887 5.173775 6.747685 25 C 6.934405 5.037298 6.177378 4.068397 2.088864 26 C 4.693328 8.723865 12.415012 6.498623 7.784533 27 C 4.984116 8.139961 11.100284 4.987516 7.001524 28 C 6.068092 10.012442 13.528898 7.449275 8.868857 29 C 6.297498 9.506400 12.328214 6.169143 8.187621 30 C 6.767432 10.374151 13.498699 7.315544 9.058182 31 C 8.187175 11.766616 14.761234 8.551490 10.325648 32 H 2.794234 2.397493 6.087434 3.301325 4.048091 33 H 3.183592 3.893003 7.419950 2.539270 2.078700 34 H 3.145771 2.312615 6.440441 3.352430 2.058442 35 H 4.436952 4.983730 6.921508 2.504864 5.191146 36 H 4.849104 3.956606 5.445124 3.102243 5.126735 37 H 3.967014 4.681396 7.076178 3.831318 5.918877 38 H 5.102789 4.559045 6.341348 0.973965 2.529240 39 H 6.392784 4.494341 4.501475 2.334550 3.892578 40 H 6.936779 2.579551 2.610208 5.839620 5.010985 41 H 8.311511 5.198500 2.597706 4.765430 5.416025 42 H 5.622350 2.971325 5.772141 4.857595 2.131497 43 H 2.445900 6.799485 11.085393 6.069718 6.575827 44 H 7.890276 6.040105 6.605392 4.672781 3.129767 45 H 4.411811 8.657705 12.627808 6.943126 7.903820 46 H 4.921289 7.551140 10.195906 4.133522 6.444878 47 H 6.764165 10.852097 14.511633 8.464051 9.718836 48 H 7.126625 10.012739 12.471296 6.381491 8.593391 6 7 8 9 10 6 N 0.000000 7 N 5.271984 0.000000 8 N 7.108698 2.270259 0.000000 9 N 7.618083 11.109519 13.244569 0.000000 10 C 3.253268 2.980433 4.403261 10.452704 0.000000 11 C 2.488086 4.477127 5.836008 10.051871 1.558663 12 C 3.639759 2.429949 3.608241 10.566587 1.545948 13 C 4.677494 3.326718 4.136425 11.873856 1.529560 14 C 2.975258 5.401893 6.878944 10.035867 2.540488 15 C 1.299889 4.944314 6.483518 8.876222 2.538425 16 C 5.544323 4.129438 4.244372 12.980174 2.567534 17 C 5.483569 3.639017 4.483666 12.249706 2.547378 18 C 1.377290 6.107891 7.886415 6.864559 4.422909 19 C 6.869513 5.017812 4.691026 14.269870 3.859386 20 C 6.818713 4.610441 4.910139 13.595668 3.840489 21 C 6.157869 2.211129 1.323783 12.683708 3.514746 22 C 2.317768 6.443165 7.921000 7.769477 4.746033 23 C 7.395147 5.195930 4.988336 14.526018 4.326239 24 C 2.450795 6.919112 8.862092 5.400645 5.557332 25 C 6.582832 1.328216 1.355050 12.298551 4.068035 26 C 3.741174 8.000803 9.856664 4.835828 6.807478 27 C 2.832404 6.926035 9.045105 4.838266 5.693699 28 C 4.876674 8.935358 10.883177 3.515067 7.930549 29 C 4.216990 7.983259 10.151239 3.516476 6.993786 30 C 5.076207 8.935576 11.027018 2.593290 8.020748 31 C 6.467120 10.104892 12.226469 1.169046 9.345554 32 H 3.324040 4.947182 5.917416 10.936338 2.138341 33 H 3.084269 2.717809 4.224584 9.604882 2.159665 34 H 4.037025 3.308238 3.924839 11.153257 2.202449 35 H 2.743696 5.335437 7.079620 9.256724 2.812325 36 H 4.020953 5.490822 6.759179 11.002994 2.756680 37 H 3.187655 6.413274 7.840375 10.020139 3.494225 38 H 3.838273 2.038674 4.131246 9.866692 1.932921 39 H 5.240010 3.573866 4.855014 11.538847 2.711059 40 H 7.610918 5.825223 5.183160 15.114437 4.721246 41 H 7.551754 5.213479 5.541948 13.995825 4.712569 42 H 6.457232 3.238486 2.154394 13.233497 3.899446 43 H 3.360557 7.262907 8.640215 7.730284 5.754008 44 H 7.314641 2.102199 2.147201 12.561978 4.908984 45 H 4.100115 8.276396 9.963792 5.639504 7.050072 46 H 2.452199 6.297023 8.460653 5.658890 4.963700 47 H 5.843761 9.823133 11.703622 3.494216 8.888551 48 H 4.849093 8.241502 10.472126 3.496450 7.363031 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895337 3.054451 0.000000 15 C 1.500934 2.891961 3.860246 2.486219 0.000000 16 C 3.178976 3.076509 1.394687 3.840836 4.498465 17 C 3.554207 3.652248 1.396527 3.585370 4.891539 18 C 3.666754 4.443547 5.892076 4.265238 2.218324 19 C 4.457025 4.381465 2.451974 4.860585 5.836915 20 C 4.733896 4.810156 2.440669 4.650783 6.150312 21 C 4.799302 2.533271 3.409319 5.987160 5.401157 22 C 3.907438 4.472041 6.144192 4.791361 2.435700 23 C 5.075478 5.078753 2.796743 5.174821 6.523877 24 C 4.929268 5.612268 7.043201 5.291776 3.578521 25 C 5.597452 3.470962 4.016389 6.502302 6.177638 26 C 6.158812 6.676623 8.310780 6.602601 4.722288 27 C 5.217986 5.990156 7.112417 5.282632 4.125630 28 C 7.352488 7.846704 9.432072 7.661897 5.971454 29 C 6.581233 7.269499 8.390757 6.553411 5.510041 30 C 7.543392 8.116171 9.476990 7.649446 6.310358 31 C 8.914995 9.452420 10.782003 8.945773 7.717238 32 H 1.096379 2.809303 2.637338 2.153927 2.110464 33 H 2.851957 1.093980 3.455886 4.176811 2.636238 34 H 2.731747 1.090952 2.896849 4.205597 3.037652 35 H 2.159156 4.170894 3.513947 1.090805 2.740964 36 H 2.167972 4.229353 2.679562 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730224 38 H 3.220029 2.427790 2.700143 3.759547 3.739744 39 H 3.730397 3.896517 2.129708 3.573048 4.903324 40 H 5.176674 5.056831 3.427833 5.653412 6.488453 41 H 5.612640 5.724446 3.426226 5.347137 7.002659 42 H 4.941212 2.867765 3.712227 6.209785 5.539164 43 H 4.943452 5.324436 7.137459 5.843311 3.496614 44 H 6.457742 4.454049 4.810875 7.231129 7.034320 45 H 6.338840 6.761328 8.540897 6.942077 4.844965 46 H 4.567545 5.471490 6.301939 4.475494 3.721918 47 H 8.291874 8.708177 10.399951 8.656259 6.867475 48 H 7.049921 7.769059 8.674546 6.855086 6.145796 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648011 6.784563 0.000000 19 C 1.384882 2.785188 8.006874 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395861 4.142366 6.901436 4.112365 4.757980 22 C 6.637470 7.236831 1.376635 7.997545 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931730 7.777552 1.464053 9.279219 9.145914 25 C 4.555256 4.141198 7.402557 5.147136 4.772807 26 C 9.119370 9.112917 2.504135 10.485820 10.482032 27 C 8.177470 7.608722 2.480616 9.467588 8.970199 28 C 10.328992 10.123768 3.773060 11.685432 11.502517 29 C 9.504393 8.787965 3.757788 10.777396 10.137617 30 C 10.511770 9.987392 4.271285 11.827913 11.355522 31 C 11.860744 11.211999 5.695518 13.161787 12.568883 32 H 2.769800 3.845161 4.308264 3.996909 4.817424 33 H 4.133940 4.468125 3.674699 5.458588 5.720899 34 H 2.955158 4.205164 4.693651 4.242413 5.208821 35 H 4.558672 3.784006 4.074853 5.578115 4.945097 36 H 3.377306 2.952940 5.332106 4.160205 3.806469 37 H 4.572874 4.587812 4.289069 5.535651 5.543293 38 H 3.977920 2.869580 4.925988 5.027858 4.181228 39 H 3.351148 1.084854 6.558334 3.869978 2.150147 40 H 2.153824 3.867897 8.670977 1.082761 3.411964 41 H 3.840355 2.165637 8.884544 3.400985 1.083687 42 H 3.303261 4.634471 7.132632 3.951452 5.137382 43 H 7.549008 8.268457 2.220628 8.900420 9.533497 44 H 5.435687 4.670051 8.140782 5.901940 5.185252 45 H 9.208050 9.472198 2.734129 10.582413 10.820458 46 H 7.442720 6.680485 2.669893 8.682175 8.022875 47 H 11.245536 11.139757 4.649465 12.613168 12.519469 48 H 9.872265 8.904768 4.627747 11.087071 10.215590 21 22 23 24 25 21 C 0.000000 22 C 6.811101 0.000000 23 C 4.722864 8.821894 0.000000 24 C 7.996766 2.533622 9.796993 0.000000 25 C 2.085474 7.657781 5.221327 8.220959 0.000000 26 C 8.975469 3.014771 11.080915 1.403953 9.264521 27 C 8.321529 3.777363 9.792283 1.403565 8.229482 28 C 10.092203 4.397543 12.196662 2.425999 10.185448 29 C 9.513372 4.954632 11.033945 2.425622 9.250065 30 C 10.345807 5.213842 12.184910 2.807356 10.186921 31 C 11.616256 6.613815 13.459099 4.231600 11.321715 32 H 4.772640 4.222298 4.852609 5.680371 5.927175 33 H 3.264013 3.769293 6.109435 4.736178 3.892637 34 H 2.652283 4.406679 5.197039 5.998930 4.134155 35 H 6.309800 4.890729 5.710089 4.854159 6.499099 36 H 5.958631 5.810163 4.312576 6.358186 6.442492 37 H 6.869781 4.717847 5.938927 5.299198 7.528150 38 H 3.745073 5.584300 5.076464 5.663488 3.233274 39 H 4.629564 7.201736 3.375180 7.383950 4.209390 40 H 4.574230 8.514411 2.162356 10.004794 5.852237 41 H 5.586782 9.381022 2.143888 9.809201 5.274911 42 H 1.081553 6.846019 4.821664 8.337665 3.146734 43 H 7.523377 1.080755 9.788466 2.939535 8.433296 44 H 3.129726 8.504566 5.764389 8.833666 1.080923 45 H 9.004997 2.708027 11.298368 2.163430 9.504562 46 H 7.782755 4.046318 8.907666 2.146451 7.601033 47 H 10.900570 5.056251 13.175966 3.410023 11.046178 48 H 9.934451 5.899853 11.211960 3.409771 9.474770 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426010 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802559 6.134680 8.069225 7.512744 8.389324 33 H 5.735333 5.166367 6.872717 6.404046 7.171901 34 H 6.956563 6.575466 8.215430 7.894649 8.640293 35 H 6.226724 4.586533 7.153577 5.775489 6.968963 36 H 7.682814 6.278819 8.727848 7.515742 8.663374 37 H 6.519646 5.389834 7.583627 6.632989 7.641434 38 H 6.927840 5.446738 7.823040 6.541515 7.662185 39 H 8.748701 7.039749 9.653300 8.129168 9.385671 40 H 11.154111 10.297142 12.400794 11.633084 12.630123 41 H 11.172549 9.499912 12.119436 10.590059 11.862580 42 H 9.256832 8.806831 10.449833 10.052392 10.822162 43 H 2.899084 4.318208 4.232872 5.311698 5.285675 44 H 9.877904 8.708831 10.700158 9.626703 10.592042 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873561 1.084914 3.408049 2.157971 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496276 3.322722 0.000000 34 H 10.015286 2.573379 1.777340 0.000000 35 H 8.202853 3.060696 4.263225 4.705938 0.000000 36 H 9.932646 2.501378 4.733327 4.522687 1.773713 37 H 8.933029 2.490405 4.906461 4.844688 1.770885 38 H 8.846689 4.030151 2.546841 3.489040 3.451414 39 H 10.543553 4.291759 4.499010 4.655553 3.447623 40 H 13.989542 4.534224 6.139616 4.712633 6.464813 41 H 13.013347 5.791102 6.570403 6.212676 5.494463 42 H 12.137093 4.677303 3.659670 2.547465 6.692968 43 H 6.614333 5.159860 4.579379 5.161715 5.956004 44 H 11.643544 6.868873 4.780345 5.186065 7.113408 45 H 4.581467 6.831857 5.836658 6.879782 6.724152 46 H 4.597562 5.566275 4.771417 6.149444 3.667674 47 H 2.672229 8.948436 7.712718 9.011753 8.193172 48 H 2.672943 8.043783 6.960568 8.488076 5.961142 36 37 38 39 40 36 H 0.000000 37 H 1.771866 0.000000 38 H 3.954805 4.797081 0.000000 39 H 3.083323 4.625391 2.398788 0.000000 40 H 4.981861 6.206341 6.002939 4.952652 0.000000 41 H 4.464243 6.232586 4.736017 2.502791 4.298688 42 H 6.172134 6.983523 4.554548 5.284776 4.175689 43 H 6.857746 5.700976 6.556990 8.253644 9.350870 44 H 7.131926 8.289307 3.756045 4.579032 6.635380 45 H 8.024002 6.801509 7.374095 9.220028 11.163672 46 H 5.405976 4.698918 4.639171 6.058608 9.561185 47 H 9.732459 8.534029 8.815025 10.695679 13.291420 48 H 7.733721 6.990725 6.712418 8.144534 11.997707 41 42 43 44 45 41 H 0.000000 42 H 6.054766 0.000000 43 H 10.419955 7.491922 0.000000 44 H 5.486357 4.162769 9.282241 0.000000 45 H 11.585195 9.171527 2.222066 10.192513 0.000000 46 H 8.503503 8.320230 4.795484 8.055593 4.295547 47 H 13.159177 11.216373 4.678928 11.566453 2.457333 48 H 10.562779 10.552435 6.336887 9.750818 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933913 0.0607892 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2930384861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 811 242. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 4 cycles NFock= 4 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 -0.000001016 -0.000004471 -0.000002047 2 9 -0.000000635 -0.000003284 -0.000002962 3 9 0.000000515 0.000002512 -0.000004160 4 8 0.000000518 0.000002120 0.000000614 5 7 -0.000000253 -0.000001660 0.000003218 6 7 -0.000000243 -0.000000348 -0.000000817 7 7 -0.000000570 -0.000000085 0.000004368 8 7 -0.000000644 -0.000001841 0.000004325 9 7 0.000000466 0.000003240 0.000004683 10 6 0.000000216 0.000000211 -0.000000510 11 6 0.000000013 -0.000000474 -0.000002901 12 6 -0.000000442 -0.000001888 0.000001193 13 6 -0.000000077 0.000000678 -0.000001538 14 6 0.000000388 0.000001675 -0.000004490 15 6 -0.000000155 -0.000001700 -0.000002275 16 6 -0.000000150 -0.000000984 -0.000002732 17 6 0.000000709 0.000003133 -0.000001340 18 6 -0.000000371 -0.000001747 -0.000000354 19 6 -0.000000074 -0.000000360 -0.000003701 20 6 0.000000658 0.000003681 -0.000002266 21 6 -0.000000077 -0.000002777 0.000003404 22 6 -0.000000847 -0.000004479 -0.000000904 23 6 0.000000551 0.000001934 -0.000003248 24 6 -0.000000155 -0.000000801 0.000000636 25 6 0.000000306 0.000001000 0.000005926 26 6 -0.000000371 -0.000002172 0.000001192 27 6 0.000000303 0.000001714 0.000001027 28 6 -0.000000440 -0.000001212 0.000002251 29 6 0.000000573 0.000002744 0.000002262 30 6 0.000000247 0.000001328 0.000002741 31 6 0.000000663 0.000002451 0.000003633 32 1 -0.000000405 -0.000001946 -0.000003850 33 1 -0.000000511 -0.000002173 0.000002190 34 1 -0.000000751 -0.000003740 0.000000268 35 1 0.000000678 0.000003111 -0.000003367 36 1 0.000000556 0.000002480 -0.000005081 37 1 0.000000341 0.000001215 -0.000006057 38 1 0.000000453 0.000002261 0.000002198 39 1 0.000000951 0.000004476 -0.000000551 40 1 -0.000000271 -0.000001806 -0.000004395 41 1 0.000001171 0.000005567 -0.000002103 42 1 -0.000001003 -0.000004452 0.000002316 43 1 -0.000001127 -0.000005796 -0.000000599 44 1 0.000000189 0.000001609 0.000006993 45 1 -0.000000892 -0.000004181 0.000001061 46 1 0.000000562 0.000002823 0.000000600 47 1 -0.000000489 -0.000002298 0.000002789 48 1 0.000000938 0.000004710 0.000002359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006993 RMS 0.000002399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000075 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 24 DE= 5.05D-11 DEPred=-1.23D-11 R=-4.10D+00 Trust test=-4.10D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 0 Eigenvalues --- 0.00102 0.00266 0.00294 0.00486 0.00513 Eigenvalues --- 0.00744 0.00996 0.01311 0.01508 0.01563 Eigenvalues --- 0.01584 0.01802 0.01879 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02153 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02235 Eigenvalues --- 0.02244 0.02258 0.02269 0.02277 0.02369 Eigenvalues --- 0.02457 0.02500 0.02534 0.03125 0.03952 Eigenvalues --- 0.04772 0.04896 0.05159 0.05486 0.05635 Eigenvalues --- 0.05677 0.05798 0.05966 0.06177 0.06569 Eigenvalues --- 0.07311 0.08318 0.08404 0.09409 0.12119 Eigenvalues --- 0.14563 0.15758 0.15923 0.15997 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16012 0.16012 Eigenvalues --- 0.16033 0.16073 0.16191 0.16334 0.17133 Eigenvalues --- 0.17793 0.19104 0.20051 0.20992 0.22011 Eigenvalues --- 0.22482 0.22872 0.23452 0.23821 0.24170 Eigenvalues --- 0.24246 0.24373 0.24728 0.24958 0.25028 Eigenvalues --- 0.25060 0.25467 0.26107 0.26369 0.26966 Eigenvalues --- 0.27750 0.28280 0.29825 0.31437 0.32128 Eigenvalues --- 0.32647 0.33191 0.33600 0.34107 0.34371 Eigenvalues --- 0.34481 0.34574 0.34668 0.34884 0.35348 Eigenvalues --- 0.35367 0.35385 0.35465 0.35542 0.35609 Eigenvalues --- 0.35680 0.35855 0.35992 0.36295 0.36611 Eigenvalues --- 0.37345 0.40815 0.41465 0.41944 0.42267 Eigenvalues --- 0.43120 0.43408 0.44902 0.45361 0.46081 Eigenvalues --- 0.46573 0.46784 0.47058 0.47317 0.47452 Eigenvalues --- 0.47934 0.48670 0.49861 0.50727 0.51365 Eigenvalues --- 0.52316 0.53026 0.54364 0.55477 0.59680 Eigenvalues --- 0.62690 0.64875 1.22576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.38066255D-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= 1.01657773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 -0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 -0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 -0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 0.00000 0.00000 0.00000 0.00000 1.86573 A3 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A4 1.91125 -0.00000 0.00000 -0.00000 -0.00000 1.91125 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95266 0.00000 0.00000 0.00000 0.00000 1.95266 A7 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A8 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A9 1.86424 -0.00000 0.00000 -0.00000 -0.00000 1.86424 A10 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A11 1.93393 0.00000 0.00000 0.00000 0.00000 1.93393 A12 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A14 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A15 1.93646 -0.00000 0.00000 -0.00000 -0.00000 1.93646 A16 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A17 1.84973 0.00000 0.00000 0.00000 0.00000 1.84973 A18 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A19 1.90995 -0.00000 0.00000 0.00000 0.00000 1.90995 A20 1.87927 0.00000 0.00000 0.00000 0.00000 1.87927 A21 1.93353 0.00000 0.00000 0.00000 0.00000 1.93353 A22 1.90104 -0.00000 0.00000 0.00000 0.00000 1.90104 A23 1.87626 0.00000 0.00000 -0.00000 -0.00000 1.87626 A24 1.89497 -0.00000 0.00000 -0.00000 -0.00000 1.89497 A25 1.95703 -0.00000 0.00000 -0.00000 -0.00000 1.95703 A26 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A27 2.14224 0.00000 0.00000 0.00000 0.00000 2.14224 A28 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A29 2.02935 -0.00000 0.00000 -0.00000 -0.00000 2.02935 A30 1.92286 -0.00000 0.00000 -0.00000 -0.00000 1.92286 A31 1.93272 -0.00000 0.00000 0.00000 0.00000 1.93272 A32 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A33 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A34 1.89241 0.00000 0.00000 -0.00000 -0.00000 1.89241 A35 1.89107 -0.00000 0.00000 0.00000 0.00000 1.89107 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11174 0.00000 0.00000 0.00000 0.00000 2.11174 A38 2.18477 -0.00000 0.00000 -0.00000 -0.00000 2.18477 A39 2.07753 -0.00000 0.00000 0.00000 0.00000 2.07753 A40 2.04481 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.24950 A60 2.06875 -0.00000 0.00000 0.00000 0.00000 2.06875 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A64 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A65 2.07005 -0.00000 0.00000 0.00000 0.00000 2.07005 A66 2.01711 -0.00000 0.00000 -0.00000 -0.00000 2.01711 A67 2.11502 0.00000 0.00000 0.00000 0.00000 2.11502 A68 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A69 2.11165 0.00000 0.00000 -0.00000 -0.00000 2.11165 A70 2.09655 -0.00000 0.00000 -0.00000 -0.00000 2.09655 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.11008 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A73 2.07127 0.00000 0.00000 -0.00000 -0.00000 2.07127 A74 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A75 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A76 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A78 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0.00000 -0.00000 -0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.231450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749513 -1.472909 2.591665 2 9 0 -3.556754 -1.012204 1.734256 3 9 0 -6.955568 -0.992643 -1.493794 4 8 0 -0.810245 0.377274 -1.214070 5 7 0 -2.235613 1.998449 0.849173 6 7 0 1.595685 -1.030317 0.201467 7 7 0 -2.017941 2.782753 -0.241240 8 7 0 -3.912003 3.418892 0.836689 9 7 0 8.778241 0.623487 -1.724932 10 6 0 -1.520869 -0.153331 -0.117484 11 6 0 -0.845208 -1.510792 0.243367 12 6 0 -1.409796 0.829736 1.070454 13 6 0 -2.986927 -0.390484 -0.483529 14 6 0 -0.756616 -2.417722 -0.979186 15 6 0 0.511449 -1.321226 0.856840 16 6 0 -3.938725 -0.807455 0.446723 17 6 0 -3.444478 -0.186698 -1.787141 18 6 0 2.682264 -0.902066 1.038023 19 6 0 -5.273559 -1.016216 0.142531 20 6 0 -4.773422 -0.384856 -2.146438 21 6 0 -3.372112 2.383641 1.460530 22 6 0 2.406596 -1.104610 2.371479 23 6 0 -5.667466 -0.797249 -1.169840 24 6 0 3.989621 -0.576474 0.465085 25 6 0 -3.052080 3.614797 -0.192056 26 6 0 5.137300 -0.464403 1.265933 27 6 0 4.112190 -0.369023 -0.917643 28 6 0 6.366365 -0.156434 0.710283 29 6 0 5.337365 -0.060781 -1.484605 30 6 0 6.477962 0.048470 -0.674588 31 6 0 7.741148 0.364474 -1.251626 32 1 0 -1.489423 -1.977498 0.997832 33 1 0 -0.366610 1.145275 1.165270 34 1 0 -1.728063 0.376283 2.010275 35 1 0 -0.107647 -1.970321 -1.733194 36 1 0 -1.745558 -2.573581 -1.417943 37 1 0 -0.345419 -3.391312 -0.703493 38 1 0 -1.053964 1.317875 -1.280985 39 1 0 -2.721838 0.130877 -2.531349 40 1 0 -5.976837 -1.334797 0.901660 41 1 0 -5.117812 -0.224577 -3.161369 42 1 0 -3.750052 1.889234 2.345110 43 1 0 3.078936 -1.066133 3.216766 44 1 0 -3.177385 4.395988 -0.928556 45 1 0 5.071042 -0.621873 2.338289 46 1 0 3.225975 -0.453607 -1.537165 47 1 0 7.247359 -0.072906 1.337906 48 1 0 5.422579 0.097809 -2.554603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414899 0.000000 3 F 8.734409 4.687497 0.000000 4 O 4.509949 4.262227 6.302373 0.000000 5 N 4.898732 3.404822 6.059216 2.986110 0.000000 6 N 2.573896 5.375630 8.717756 3.126269 4.926641 7 N 5.813330 4.546671 6.340557 2.862037 1.360704 8 N 6.981359 4.535023 5.844320 4.803951 2.197293 9 N 9.353522 12.914858 15.818282 9.605242 11.393925 10 C 3.772984 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134298 6.373595 2.385400 3.822957 12 C 3.504122 2.905650 6.375894 2.404835 1.448043 13 C 4.958774 2.372721 4.139244 2.420968 2.836823 14 C 3.988995 4.144758 6.381432 2.805361 5.003289 15 C 1.757641 4.173203 7.835164 2.986711 4.308903 16 C 5.198382 1.358515 3.591830 3.734863 3.306910 17 C 6.198212 3.618604 3.614326 2.754207 3.631305 18 C 2.544640 6.278711 9.965245 4.348132 5.712632 19 C 6.517992 2.341159 2.346757 4.868609 4.337818 20 C 7.357737 4.115049 2.357353 4.142092 4.592853 21 C 5.756756 3.411859 5.741819 4.212144 1.346759 22 C 1.711739 5.998010 10.129313 5.039862 5.787615 23 C 7.468805 3.596538 1.342510 4.997404 4.865178 24 C 3.977970 7.664752 11.126885 5.173771 6.747688 25 C 6.934404 5.037311 6.177398 4.068401 2.088865 26 C 4.693328 8.723874 12.415014 6.498625 7.784547 27 C 4.984116 8.139960 11.100276 4.987504 7.001512 28 C 6.068092 10.012450 13.528899 7.449276 8.868869 29 C 6.297498 9.506399 12.328206 6.169132 8.187609 30 C 6.767432 10.374154 13.498694 7.315540 9.058182 31 C 8.187175 11.766619 14.761229 8.551485 10.325648 32 H 2.794235 2.397492 6.087436 3.301324 4.048092 33 H 3.183586 3.893004 7.419952 2.539271 2.078700 34 H 3.145776 2.312616 6.440440 3.352430 2.058442 35 H 4.436953 4.983727 6.921502 2.504863 5.191146 36 H 4.849105 3.956601 5.445119 3.102245 5.126737 37 H 3.967016 4.681393 7.076175 3.831317 5.918879 38 H 5.102786 4.559047 6.341349 0.973965 2.529239 39 H 6.392783 4.494341 4.501476 2.334550 3.892579 40 H 6.936784 2.579551 2.610208 5.839621 5.010991 41 H 8.311512 5.198500 2.597706 4.765431 5.416029 42 H 5.622355 2.971338 5.772151 4.857597 2.131497 43 H 2.445900 6.799494 11.085398 6.069716 6.575833 44 H 7.890275 6.040118 6.605414 4.672786 3.129769 45 H 4.411811 8.657718 12.627814 6.943132 7.903845 46 H 4.921289 7.551135 10.195894 4.133501 6.444853 47 H 6.764165 10.852107 14.511636 8.464055 9.718855 48 H 7.126625 10.012735 12.471284 6.381475 8.593371 6 7 8 9 10 6 N 0.000000 7 N 5.271982 0.000000 8 N 7.108698 2.270258 0.000000 9 N 7.618083 11.109515 13.244564 0.000000 10 C 3.253267 2.980434 4.403265 10.452703 0.000000 11 C 2.488086 4.477128 5.836012 10.051871 1.558663 12 C 3.639760 2.429950 3.608242 10.566590 1.545948 13 C 4.677493 3.326721 4.136434 11.873853 1.529561 14 C 2.975258 5.401893 6.878948 10.035865 2.540488 15 C 1.299889 4.944313 6.483521 8.876222 2.538425 16 C 5.544323 4.129443 4.244384 12.980173 2.567535 17 C 5.483567 3.639018 4.483675 12.249699 2.547378 18 C 1.377290 6.107891 7.886417 6.864559 4.422910 19 C 6.869512 5.017817 4.691042 14.269868 3.859386 20 C 6.818710 4.610444 4.910152 13.595660 3.840489 21 C 6.157870 2.211129 1.323783 12.683706 3.514749 22 C 2.317768 6.443169 7.921006 7.769477 4.746035 23 C 7.395145 5.195935 4.988352 14.526013 4.326239 24 C 2.450795 6.919111 8.862093 5.400645 5.557332 25 C 6.582831 1.328216 1.355050 12.298542 4.068041 26 C 3.741173 8.000816 9.856678 4.835828 6.807483 27 C 2.832404 6.926018 9.045090 4.838266 5.693692 28 C 4.876674 8.935368 10.883188 3.515067 7.930553 29 C 4.216990 7.983244 10.151223 3.516477 6.993780 30 C 5.076207 8.935573 11.027015 2.593290 8.020747 31 C 6.467120 10.104889 12.226465 1.169046 9.345553 32 H 3.324040 4.947183 5.917422 10.936338 2.138342 33 H 3.084270 2.717811 4.224584 9.604886 2.159665 34 H 4.037030 3.308239 3.924839 11.153264 2.202449 35 H 2.743696 5.335435 7.079621 9.256723 2.812324 36 H 4.020953 5.490823 6.759185 11.002992 2.756681 37 H 3.187654 6.413274 7.840380 10.020136 3.494225 38 H 3.838270 2.038673 4.131247 9.866687 1.932921 39 H 5.240006 3.573866 4.855019 11.538839 2.711059 40 H 7.610918 5.825229 5.183176 15.114436 4.721246 41 H 7.551750 5.213481 5.541959 13.995816 4.712569 42 H 6.457235 3.238485 2.154394 13.233499 3.899448 43 H 3.360556 7.262911 8.640222 7.730283 5.754010 44 H 7.314639 2.102199 2.147201 12.561965 4.908990 45 H 4.100114 8.276420 9.963818 5.639505 7.050081 46 H 2.452199 6.296992 8.460624 5.658891 4.963687 47 H 5.843761 9.823151 11.703642 3.494216 8.888558 48 H 4.849093 8.241476 10.472099 3.496450 7.363022 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528071 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891963 3.860246 2.486219 0.000000 16 C 3.178975 3.076510 1.394687 3.840832 4.498467 17 C 3.554207 3.652248 1.396527 3.585368 4.891538 18 C 3.666754 4.443552 5.892076 4.265237 2.218324 19 C 4.457025 4.381466 2.451974 4.860581 5.836916 20 C 4.733895 4.810157 2.440669 4.650780 6.150311 21 C 4.799306 2.533271 3.409326 5.987164 5.401160 22 C 3.907438 4.472047 6.144195 4.791360 2.435700 23 C 5.075477 5.078755 2.796743 5.174817 6.523877 24 C 4.929267 5.612273 7.043201 5.291775 3.578521 25 C 5.597458 3.470964 4.016401 6.502309 6.177640 26 C 6.158812 6.676636 8.310784 6.602595 4.722288 27 C 5.217986 5.990149 7.112410 5.282635 4.125630 28 C 7.352488 7.846715 9.432075 7.661892 5.971454 29 C 6.581233 7.269494 8.390751 6.553413 5.510041 30 C 7.543391 8.116174 9.476988 7.649445 6.310358 31 C 8.914995 9.452424 10.782000 8.945772 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851956 1.093980 3.455887 4.176811 2.636237 34 H 2.731749 1.090952 2.896848 4.205598 3.037657 35 H 2.159156 4.170894 3.513944 1.090805 2.740964 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003862 1.092230 2.730223 38 H 3.220029 2.427790 2.700144 3.759546 3.739742 39 H 3.730397 3.896517 2.129708 3.573047 4.903322 40 H 5.176673 5.056832 3.427832 5.653407 6.488455 41 H 5.612639 5.724446 3.426226 5.347134 7.002658 42 H 4.941216 2.867766 3.712232 6.209789 5.539169 43 H 4.943453 5.324443 7.137462 5.843309 3.496614 44 H 6.457747 4.454051 4.810888 7.231136 7.034321 45 H 6.338840 6.761349 8.540905 6.942069 4.844964 46 H 4.567544 5.471474 6.301927 4.475502 3.721918 47 H 8.291874 8.708194 10.399956 8.656252 6.867475 48 H 7.049920 7.769048 8.674535 6.855092 6.145796 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648013 6.784561 0.000000 19 C 1.384882 2.785187 8.006876 0.000000 20 C 2.756773 1.390846 8.123765 2.426547 0.000000 21 C 3.395873 4.142372 6.901439 4.112378 4.757990 22 C 6.637475 7.236833 1.376635 7.997550 8.513652 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931731 7.777549 1.464053 9.279220 9.145911 25 C 4.555271 4.141212 7.402557 5.147154 4.772824 26 C 9.119376 9.112919 2.504135 10.485824 10.482033 27 C 8.177466 7.608712 2.480616 9.467583 8.970189 28 C 10.328997 10.123768 3.773060 11.685436 11.502516 29 C 9.504388 8.787955 3.757788 10.777390 10.137606 30 C 10.511770 9.987387 4.271285 11.827912 11.355517 31 C 11.860744 11.211994 5.695518 13.161785 12.568876 32 H 2.769801 3.845162 4.308265 3.996910 4.817425 33 H 4.133941 4.468127 3.674702 5.458589 5.720901 34 H 2.955158 4.205163 4.693659 4.242413 5.208820 35 H 4.558668 3.784001 4.074852 5.578110 4.945091 36 H 3.377301 2.952939 5.332105 4.160199 3.806466 37 H 4.572872 4.587810 4.289066 5.535648 5.543291 38 H 3.977921 2.869581 4.925986 5.027859 4.181228 39 H 3.351148 1.084854 6.558331 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884541 3.400985 1.083687 42 H 3.303272 4.634476 7.132638 3.951464 5.137390 43 H 7.549014 8.268459 2.220628 8.900426 9.533500 44 H 5.435702 4.670066 8.140780 5.901959 5.185271 45 H 9.208060 9.472203 2.734129 10.582421 10.820463 46 H 7.442711 6.680470 2.669893 8.682165 8.022861 47 H 11.245543 11.139760 4.649465 12.613174 12.519471 48 H 9.872258 8.904754 4.627747 11.087062 10.215576 21 22 23 24 25 21 C 0.000000 22 C 6.811108 0.000000 23 C 4.722876 8.821898 0.000000 24 C 7.996769 2.533622 9.796992 0.000000 25 C 2.085475 7.657784 5.221346 8.220957 0.000000 26 C 8.975484 3.014771 11.080918 1.403953 9.264531 27 C 8.321517 3.777363 9.792275 1.403565 8.229463 28 C 10.092215 4.397544 12.196663 2.425998 10.185455 29 C 9.513360 4.954632 11.033937 2.425622 9.250046 30 C 10.345807 5.213842 12.184906 2.807356 10.186915 31 C 11.616255 6.613816 13.459094 4.231600 11.321708 32 H 4.772646 4.222298 4.852610 5.680371 5.927182 33 H 3.264012 3.769296 6.109436 4.736183 3.892637 34 H 2.652283 4.406690 5.197038 5.998939 4.134157 35 H 6.309802 4.890728 5.710083 4.854158 6.499103 36 H 5.958636 5.810162 4.312571 6.358185 6.442501 37 H 6.869785 4.717844 5.938924 5.299195 7.528157 38 H 3.745074 5.584300 5.076465 5.663486 3.233278 39 H 4.629568 7.201735 3.375180 7.383945 4.209400 40 H 4.574244 8.514417 2.162356 10.004795 5.852256 41 H 5.586790 9.381022 2.143888 9.809196 5.274928 42 H 1.081554 6.846029 4.821674 8.337670 3.146735 43 H 7.523385 1.080755 9.788470 2.939535 8.433298 44 H 3.129727 8.504567 5.764410 8.833662 1.080923 45 H 9.005023 2.708027 11.298375 2.163430 9.504584 46 H 7.782732 4.046318 8.907654 2.146451 7.601000 47 H 10.900589 5.056251 13.175969 3.410023 11.046193 48 H 9.934431 5.899852 11.211948 3.409771 9.474739 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134681 8.069224 7.512745 8.389324 33 H 5.735348 5.166360 6.872730 6.404041 7.171905 34 H 6.956580 6.575465 8.215445 7.894649 8.640301 35 H 6.226719 4.586536 7.153573 5.775491 6.968961 36 H 7.682809 6.278821 8.727843 7.515744 8.663372 37 H 6.519636 5.389840 7.583617 6.632994 7.641431 38 H 6.927846 5.446723 7.823044 6.541502 7.662181 39 H 8.748700 7.039737 9.653298 8.129155 9.385664 40 H 11.154116 10.297138 12.400798 11.633080 12.630123 41 H 11.172548 9.499901 12.119433 10.590047 11.862572 42 H 9.256849 8.806823 10.449848 10.052384 10.822165 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877913 8.708809 10.700164 9.626679 10.592032 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873561 1.084914 3.408049 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496280 3.322719 0.000000 34 H 10.015293 2.573379 1.777339 0.000000 35 H 8.202851 3.060696 4.263227 4.705939 0.000000 36 H 9.932645 2.501377 4.733327 4.522686 1.773713 37 H 8.933026 2.490406 4.906460 4.844689 1.770885 38 H 8.846685 4.030151 2.546844 3.489040 3.451412 39 H 10.543545 4.291760 4.499011 4.655551 3.447619 40 H 13.989542 4.534225 6.139617 4.712632 6.464807 41 H 13.013338 5.791104 6.570405 6.212675 5.494457 42 H 12.137096 4.677309 3.659669 2.547464 6.692970 43 H 6.614332 5.159860 4.579383 5.161727 5.956003 44 H 11.643533 6.868880 4.780345 5.186067 7.113412 45 H 4.581467 6.831856 5.836681 6.879806 6.724144 46 H 4.597562 5.566277 4.771399 6.149434 3.667682 47 H 2.672229 8.948435 7.712736 9.011773 8.193166 48 H 2.672943 8.043784 6.960557 8.488070 5.961147 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954807 4.797080 0.000000 39 H 3.083324 4.625390 2.398787 0.000000 40 H 4.981854 6.206338 6.002940 4.952652 0.000000 41 H 4.464241 6.232583 4.736018 2.502791 4.298688 42 H 6.172138 6.983528 4.554548 5.284779 4.175703 43 H 6.857745 5.700973 6.556990 8.253644 9.350877 44 H 7.131937 8.289314 3.756049 4.579044 6.635399 45 H 8.023995 6.801492 7.374108 9.220032 11.163682 46 H 5.405983 4.698934 4.639144 6.058590 9.561177 47 H 9.732453 8.534015 8.815034 10.695679 13.291427 48 H 7.733725 6.990735 6.712397 8.144517 11.997699 41 42 43 44 45 41 H 0.000000 42 H 6.054773 0.000000 43 H 10.419957 7.491933 0.000000 44 H 5.486377 4.162770 9.282242 0.000000 45 H 11.585199 9.171554 2.222066 10.192534 0.000000 46 H 8.503487 8.320211 4.795484 8.055557 4.295547 47 H 13.159177 11.216395 4.678928 11.566467 2.457333 48 H 10.562762 10.552419 6.336886 9.750782 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933905 0.0607892 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2924946508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3400 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1300 814. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000898 -0.000005057 -0.000002158 2 9 -0.000000608 -0.000003249 -0.000002936 3 9 0.000000453 0.000002486 -0.000004176 4 8 0.000000369 0.000002262 0.000000598 5 7 -0.000000906 -0.000001544 0.000002768 6 7 -0.000000119 -0.000000599 -0.000000945 7 7 0.000000764 0.000000907 0.000004600 8 7 -0.000000031 -0.000001348 0.000005661 9 7 0.000000608 0.000003277 0.000004613 10 6 0.000000110 0.000000107 -0.000000627 11 6 -0.000000062 -0.000000391 -0.000002770 12 6 -0.000000379 -0.000002129 0.000001075 13 6 0.000000072 0.000000829 -0.000001627 14 6 0.000000421 0.000001698 -0.000004471 15 6 -0.000000310 -0.000001239 -0.000002087 16 6 -0.000000024 -0.000000901 -0.000002618 17 6 0.000000674 0.000003114 -0.000001341 18 6 -0.000000290 -0.000001961 -0.000000462 19 6 -0.000000160 -0.000000424 -0.000003626 20 6 0.000000758 0.000003721 -0.000002248 21 6 -0.000000809 -0.000002802 0.000003231 22 6 -0.000000951 -0.000004015 -0.000000842 23 6 0.000000607 0.000001993 -0.000003369 24 6 -0.000000153 -0.000000821 0.000000642 25 6 -0.000000409 -0.000000711 0.000005161 26 6 -0.000000482 -0.000002208 0.000001244 27 6 0.000000337 0.000001707 0.000001117 28 6 -0.000000349 -0.000001199 0.000002299 29 6 0.000000585 0.000002775 0.000002160 30 6 0.000000247 0.000001336 0.000002655 31 6 0.000000435 0.000002387 0.000003753 32 1 -0.000000356 -0.000001936 -0.000003888 33 1 -0.000000467 -0.000002114 0.000002169 34 1 -0.000000808 -0.000003728 0.000000281 35 1 0.000000657 0.000003083 -0.000003356 36 1 0.000000586 0.000002482 -0.000005064 37 1 0.000000328 0.000001235 -0.000006045 38 1 0.000000478 0.000002249 0.000002213 39 1 0.000000913 0.000004464 -0.000000538 40 1 -0.000000303 -0.000001815 -0.000004384 41 1 0.000001185 0.000005562 -0.000002058 42 1 -0.000000948 -0.000004380 0.000002159 43 1 -0.000001161 -0.000005733 -0.000000553 44 1 0.000000244 0.000001575 0.000006994 45 1 -0.000000864 -0.000004153 0.000000988 46 1 0.000000572 0.000002806 0.000000595 47 1 -0.000000487 -0.000002294 0.000002794 48 1 0.000000931 0.000004694 0.000002420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006994 RMS 0.000002400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000081 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 25 DE= -5.59D-11 DEPred=-1.23D-11 R= 4.54D+00 Trust test= 4.54D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 0 Eigenvalues --- 0.00100 0.00266 0.00285 0.00486 0.00512 Eigenvalues --- 0.00730 0.00995 0.01309 0.01506 0.01567 Eigenvalues --- 0.01583 0.01802 0.01880 0.02030 0.02042 Eigenvalues --- 0.02115 0.02123 0.02131 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02235 Eigenvalues --- 0.02244 0.02258 0.02269 0.02277 0.02370 Eigenvalues --- 0.02457 0.02488 0.02641 0.03109 0.03950 Eigenvalues --- 0.04798 0.04884 0.05142 0.05488 0.05636 Eigenvalues --- 0.05679 0.05785 0.05947 0.06211 0.06566 Eigenvalues --- 0.07304 0.08316 0.08404 0.09409 0.12093 Eigenvalues --- 0.14545 0.15762 0.15930 0.15997 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16012 Eigenvalues --- 0.16025 0.16071 0.16193 0.16351 0.17116 Eigenvalues --- 0.17857 0.19112 0.19959 0.20993 0.22018 Eigenvalues --- 0.22470 0.22896 0.23453 0.23827 0.24176 Eigenvalues --- 0.24250 0.24392 0.24729 0.24960 0.25022 Eigenvalues --- 0.25062 0.25489 0.26108 0.26378 0.27006 Eigenvalues --- 0.27765 0.28275 0.29827 0.31486 0.32130 Eigenvalues --- 0.32768 0.33285 0.33613 0.34122 0.34373 Eigenvalues --- 0.34479 0.34571 0.34657 0.34886 0.35347 Eigenvalues --- 0.35368 0.35386 0.35462 0.35540 0.35608 Eigenvalues --- 0.35681 0.35852 0.35987 0.36330 0.36618 Eigenvalues --- 0.37391 0.40828 0.41467 0.41935 0.42271 Eigenvalues --- 0.43130 0.43371 0.44911 0.45385 0.46097 Eigenvalues --- 0.46552 0.46769 0.47058 0.47342 0.47454 Eigenvalues --- 0.47931 0.48686 0.49946 0.50831 0.51391 Eigenvalues --- 0.52327 0.53024 0.54402 0.55473 0.59626 Eigenvalues --- 0.62850 0.64764 1.22571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.38258340D-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= 1.00427599D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 -0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 -0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.86573 A3 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A4 1.91125 0.00000 0.00000 0.00000 0.00000 1.91125 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95266 0.00000 0.00000 0.00000 0.00000 1.95266 A7 1.77915 -0.00000 0.00000 -0.00000 -0.00000 1.77915 A8 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A9 1.86424 0.00000 0.00000 0.00000 0.00000 1.86424 A10 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A11 1.93393 0.00000 0.00000 0.00000 0.00000 1.93393 A12 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91332 0.00000 0.00000 -0.00000 -0.00000 1.91332 A14 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A15 1.93646 0.00000 0.00000 0.00000 0.00000 1.93646 A16 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A17 1.84973 -0.00000 0.00000 -0.00000 -0.00000 1.84973 A18 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A19 1.90995 -0.00000 0.00000 -0.00000 -0.00000 1.90995 A20 1.87927 -0.00000 0.00000 -0.00000 -0.00000 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-0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.833410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749511 -1.472912 2.591660 2 9 0 -3.556750 -1.012202 1.734254 3 9 0 -6.955569 -0.992640 -1.493792 4 8 0 -0.810246 0.377282 -1.214072 5 7 0 -2.235616 1.998446 0.849178 6 7 0 1.595687 -1.030319 0.201463 7 7 0 -2.017949 2.782754 -0.241233 8 7 0 -3.912006 3.418887 0.836707 9 7 0 8.778247 0.623476 -1.724928 10 6 0 -1.520869 -0.153328 -0.117487 11 6 0 -0.845207 -1.510789 0.243359 12 6 0 -1.409795 0.829736 1.070454 13 6 0 -2.986927 -0.390480 -0.483530 14 6 0 -0.756614 -2.417716 -0.979196 15 6 0 0.511449 -1.321225 0.856835 16 6 0 -3.938723 -0.807453 0.446722 17 6 0 -3.444479 -0.186694 -1.787142 18 6 0 2.682264 -0.902066 1.038021 19 6 0 -5.273558 -1.016214 0.142531 20 6 0 -4.773423 -0.384852 -2.146438 21 6 0 -3.372112 2.383636 1.460542 22 6 0 2.406593 -1.104604 2.371477 23 6 0 -5.667466 -0.797246 -1.169839 24 6 0 3.989622 -0.576475 0.465084 25 6 0 -3.052095 3.614788 -0.192048 26 6 0 5.137296 -0.464383 1.265937 27 6 0 4.112198 -0.369047 -0.917646 28 6 0 6.366363 -0.156416 0.710288 29 6 0 5.337374 -0.060808 -1.484607 30 6 0 6.477966 0.048463 -0.674586 31 6 0 7.741153 0.364465 -1.251623 32 1 0 -1.489423 -1.977498 0.997823 33 1 0 -0.366609 1.145277 1.165268 34 1 0 -1.728058 0.376280 2.010274 35 1 0 -0.107646 -1.970312 -1.733203 36 1 0 -1.745556 -2.573575 -1.417953 37 1 0 -0.345416 -3.391306 -0.703505 38 1 0 -1.053968 1.317882 -1.280985 39 1 0 -2.721841 0.130882 -2.531350 40 1 0 -5.976834 -1.334796 0.901662 41 1 0 -5.117815 -0.224573 -3.161368 42 1 0 -3.750046 1.889227 2.345123 43 1 0 3.078931 -1.066124 3.216765 44 1 0 -3.177406 4.395980 -0.928548 45 1 0 5.071033 -0.621833 2.338295 46 1 0 3.225987 -0.453647 -1.537172 47 1 0 7.247353 -0.072873 1.337915 48 1 0 5.422593 0.097764 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414893 0.000000 3 F 8.734405 4.687497 0.000000 4 O 4.509950 4.262226 6.302374 0.000000 5 N 4.898730 3.404814 6.059213 2.986110 0.000000 6 N 2.573896 5.375629 8.717757 3.126275 4.926646 7 N 5.813330 4.546664 6.340551 2.862037 1.360704 8 N 6.981354 4.535014 5.844319 4.803954 2.197292 9 N 9.353522 12.914857 15.818288 9.605248 11.393935 10 C 3.772984 2.882954 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373594 2.385401 3.822955 12 C 3.504120 2.905647 6.375893 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420968 2.836821 14 C 3.988995 4.144761 6.381433 2.805362 5.003288 15 C 1.757641 4.173201 7.835162 2.986714 4.308903 16 C 5.198378 1.358515 3.591830 3.734863 3.306904 17 C 6.198211 3.618604 3.614326 2.754208 3.631305 18 C 2.544640 6.278708 9.965245 4.348135 5.712633 19 C 6.517988 2.341159 2.346757 4.868609 4.337813 20 C 7.357734 4.115049 2.357353 4.142092 4.592852 21 C 5.756749 3.411851 5.741819 4.212146 1.346759 22 C 1.711739 5.998004 10.129309 5.039861 5.787609 23 C 7.468802 3.596538 1.342510 4.997405 4.865174 24 C 3.977970 7.664750 11.126886 5.173776 6.747691 25 C 6.934402 5.037297 6.177382 4.068398 2.088864 26 C 4.693328 8.723867 12.415012 6.498623 7.784539 27 C 4.984116 8.139962 11.100282 4.987518 7.001531 28 C 6.068092 10.012444 13.528898 7.449276 8.868864 29 C 6.297498 9.506401 12.328213 6.169145 8.187628 30 C 6.767432 10.374153 13.498698 7.315546 9.058190 31 C 8.187175 11.766618 14.761234 8.551492 10.325657 32 H 2.794235 2.397492 6.087433 3.301325 4.048090 33 H 3.183588 3.893002 7.419951 2.539269 2.078700 34 H 3.145770 2.312614 6.440441 3.352430 2.058442 35 H 4.436954 4.983729 6.921503 2.504864 5.191146 36 H 4.849105 3.956605 5.445121 3.102246 5.126736 37 H 3.967016 4.681396 7.076176 3.831318 5.918878 38 H 5.102789 4.559044 6.341348 0.973965 2.529240 39 H 6.392783 4.494340 4.501476 2.334551 3.892581 40 H 6.936778 2.579551 2.610208 5.839621 5.010985 41 H 8.311510 5.198500 2.597706 4.765432 5.416029 42 H 5.622346 2.971332 5.772157 4.857599 2.131497 43 H 2.445900 6.799486 11.085393 6.069715 6.575824 44 H 7.890274 6.040103 6.605395 4.672783 3.129767 45 H 4.411812 8.657707 12.627808 6.943125 7.903825 46 H 4.921289 7.551141 10.195904 4.133523 6.444884 47 H 6.764165 10.852099 14.511633 8.464052 9.718843 48 H 7.126625 10.012740 12.471295 6.381493 8.593399 6 7 8 9 10 6 N 0.000000 7 N 5.271989 0.000000 8 N 7.108703 2.270259 0.000000 9 N 7.618083 11.109531 13.244578 0.000000 10 C 3.253270 2.980432 4.403265 10.452707 0.000000 11 C 2.488086 4.477127 5.836011 10.051871 1.558663 12 C 3.639763 2.429949 3.608241 10.566594 1.545948 13 C 4.677495 3.326716 4.136433 11.873858 1.529560 14 C 2.975256 5.401892 6.878949 10.035863 2.540488 15 C 1.299889 4.944315 6.483520 8.876222 2.538425 16 C 5.544323 4.129436 4.244379 12.980176 2.567534 17 C 5.483569 3.639017 4.483679 12.249706 2.547378 18 C 1.377290 6.107896 7.886417 6.864559 4.422910 19 C 6.869513 5.017810 4.691036 14.269871 3.859386 20 C 6.818713 4.610441 4.910155 13.595668 3.840489 21 C 6.157873 2.211130 1.323783 12.683715 3.514749 22 C 2.317768 6.443165 7.920996 7.769477 4.746032 23 C 7.395146 5.195929 4.988350 14.526018 4.326239 24 C 2.450795 6.919119 8.862096 5.400645 5.557333 25 C 6.582838 1.328216 1.355050 12.298563 4.068035 26 C 3.741173 8.000811 9.856667 4.835828 6.807479 27 C 2.832404 6.926043 9.045112 4.838266 5.693701 28 C 4.876674 8.935367 10.883182 3.515067 7.930551 29 C 4.216990 7.983270 10.151247 3.516476 6.993788 30 C 5.076207 8.935587 11.027025 2.593290 8.020750 31 C 6.467120 10.104904 12.226477 1.169046 9.345556 32 H 3.324040 4.947181 5.917419 10.936338 2.138341 33 H 3.084274 2.717811 4.224582 9.604890 2.159665 34 H 4.037029 3.308238 3.924838 11.153264 2.202449 35 H 2.743695 5.335435 7.079623 9.256722 2.812324 36 H 4.020952 5.490822 6.759187 11.002991 2.756682 37 H 3.187650 6.413273 7.840379 10.020130 3.494225 38 H 3.838278 2.038674 4.131250 9.866699 1.932921 39 H 5.240010 3.573867 4.855026 11.538847 2.711059 40 H 7.610918 5.825221 5.183169 15.114438 4.721246 41 H 7.551753 5.213479 5.541965 13.995824 4.712569 42 H 6.457236 3.238486 2.154394 13.233502 3.899450 43 H 3.360556 7.262906 8.640209 7.730284 5.754007 44 H 7.314647 2.102199 2.147200 12.561992 4.908985 45 H 4.100115 8.276403 9.963794 5.639505 7.050073 46 H 2.452199 6.297031 8.460660 5.658890 4.963701 47 H 5.843761 9.823142 11.703627 3.494216 8.888553 48 H 4.849093 8.241512 10.472135 3.496450 7.363033 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895337 3.054450 0.000000 15 C 1.500934 2.891962 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840835 4.498465 17 C 3.554206 3.652249 1.396527 3.585367 4.891538 18 C 3.666754 4.443550 5.892076 4.265236 2.218324 19 C 4.457024 4.381465 2.451974 4.860583 5.836914 20 C 4.733894 4.810157 2.440669 4.650779 6.150311 21 C 4.799305 2.533271 3.409326 5.987164 5.401158 22 C 3.907438 4.472040 6.144192 4.791362 2.435700 23 C 5.075476 5.078754 2.796742 5.174818 6.523876 24 C 4.929267 5.612273 7.043202 5.291774 3.578521 25 C 5.597453 3.470962 4.016390 6.502303 6.177639 26 C 6.158812 6.676628 8.310782 6.602598 4.722288 27 C 5.217985 5.990161 7.112418 5.282628 4.125629 28 C 7.352488 7.846709 9.432073 7.661894 5.971454 29 C 6.581232 7.269505 8.390758 6.553407 5.510041 30 C 7.543391 8.116177 9.476992 7.649443 6.310358 31 C 8.914995 9.452427 10.782004 8.945770 7.717238 32 H 1.096379 2.809302 2.637338 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176811 2.636238 34 H 2.731747 1.090952 2.896849 4.205597 3.037653 35 H 2.159156 4.170893 3.513945 1.090805 2.740964 36 H 2.167972 4.229354 2.679562 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730223 38 H 3.220030 2.427791 2.700142 3.759547 3.739745 39 H 3.730396 3.896518 2.129708 3.573045 4.903323 40 H 5.176672 5.056831 3.427832 5.653410 6.488453 41 H 5.612638 5.724447 3.426226 5.347133 7.002658 42 H 4.941215 2.867765 3.712236 6.209790 5.539165 43 H 4.943453 5.324434 7.137458 5.843312 3.496614 44 H 6.457742 4.454049 4.810876 7.231131 7.034321 45 H 6.338840 6.761332 8.540898 6.942076 4.844965 46 H 4.567544 5.471495 6.301940 4.475490 3.721918 47 H 8.291874 8.708182 10.399952 8.656256 6.867475 48 H 7.049920 7.769065 8.674547 6.855082 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648012 6.784562 0.000000 19 C 1.384882 2.785187 8.006875 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395869 4.142376 6.901437 4.112375 4.757993 22 C 6.637470 7.236830 1.376635 7.997545 8.513650 23 C 2.366839 2.386526 8.637339 1.387597 1.386768 24 C 7.931731 7.777552 1.464053 9.279220 9.145914 25 C 4.555256 4.141202 7.402561 5.147137 4.772812 26 C 9.119371 9.112918 2.504135 10.485821 10.482031 27 C 8.177471 7.608722 2.480616 9.467588 8.970198 28 C 10.328994 10.123769 3.773060 11.685433 11.502517 29 C 9.504393 8.787965 3.757788 10.777396 10.137616 30 C 10.511772 9.987392 4.271285 11.827913 11.355522 31 C 11.860746 11.212000 5.695518 13.161788 12.568882 32 H 2.769800 3.845160 4.308265 3.996908 4.817422 33 H 4.133940 4.468127 3.674702 5.458588 5.720901 34 H 2.955158 4.205164 4.693654 4.242413 5.208822 35 H 4.558670 3.784001 4.074853 5.578112 4.945091 36 H 3.377305 2.952938 5.332105 4.160203 3.806466 37 H 4.572874 4.587810 4.289065 5.535650 5.543290 38 H 3.977919 2.869580 4.925992 5.027857 4.181227 39 H 3.351148 1.084854 6.558334 3.869978 2.150147 40 H 2.153824 3.867896 8.670977 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303272 4.634483 7.132633 3.951466 5.137397 43 H 7.549008 8.268456 2.220628 8.900420 9.533496 44 H 5.435686 4.670055 8.140787 5.901940 5.185256 45 H 9.208052 9.472198 2.734129 10.582414 10.820458 46 H 7.442720 6.680484 2.669893 8.682174 8.022874 47 H 11.245538 11.139758 4.649465 12.613169 12.519469 48 H 9.872266 8.904768 4.627747 11.087071 10.215589 21 22 23 24 25 21 C 0.000000 22 C 6.811097 0.000000 23 C 4.722876 8.821894 0.000000 24 C 7.996770 2.533622 9.796993 0.000000 25 C 2.085474 7.657780 5.221330 8.220966 0.000000 26 C 8.975473 3.014771 11.080915 1.403953 9.264528 27 C 8.321535 3.777363 9.792282 1.403565 8.229491 28 C 10.092207 4.397544 12.196662 2.425998 10.185457 29 C 9.513378 4.954632 11.033944 2.425622 9.250076 30 C 10.345813 5.213842 12.184910 2.807356 10.186932 31 C 11.616263 6.613816 13.459099 4.231600 11.321727 32 H 4.772643 4.222299 4.852607 5.680371 5.927175 33 H 3.264011 3.769291 6.109436 4.736184 3.892637 34 H 2.652282 4.406679 5.197039 5.998935 4.134155 35 H 6.309803 4.890730 5.710084 4.854158 6.499099 36 H 5.958638 5.810163 4.312573 6.358184 6.442494 37 H 6.869785 4.717847 5.938925 5.299192 7.528151 38 H 3.745076 5.584300 5.076464 5.663493 3.233276 39 H 4.629574 7.201734 3.375180 7.383949 4.209395 40 H 4.574239 8.514411 2.162356 10.004794 5.852238 41 H 5.586795 9.381020 2.143888 9.809200 5.274917 42 H 1.081554 6.846015 4.821679 8.337667 3.146735 43 H 7.523372 1.080755 9.788465 2.939535 8.433293 44 H 3.129727 8.504565 5.764392 8.833675 1.080923 45 H 9.004998 2.708027 11.298369 2.163430 9.504568 46 H 7.782761 4.046318 8.907665 2.146451 7.601041 47 H 10.900574 5.056251 13.175966 3.410023 11.046187 48 H 9.934459 5.899853 11.211959 3.409771 9.474781 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802559 6.134680 8.069224 7.512744 8.389324 33 H 5.735339 5.166374 6.872723 6.404054 7.171909 34 H 6.956568 6.575471 8.215435 7.894655 8.640299 35 H 6.226723 4.586531 7.153576 5.775487 6.968960 36 H 7.682812 6.278816 8.727846 7.515739 8.663371 37 H 6.519641 5.389827 7.583620 6.632981 7.641426 38 H 6.927845 5.446744 7.823045 6.541522 7.662192 39 H 8.748700 7.039748 9.653300 8.129167 9.385671 40 H 11.154112 10.297142 12.400795 11.633084 12.630123 41 H 11.172548 9.499910 12.119435 10.590058 11.862579 42 H 9.256834 8.806835 10.449836 10.052396 10.822166 43 H 2.899084 4.318208 4.232872 5.311697 5.285675 44 H 9.877912 8.708841 10.700169 9.626715 10.592054 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496284 3.322721 0.000000 34 H 10.015292 2.573378 1.777340 0.000000 35 H 8.202850 3.060696 4.263226 4.705938 0.000000 36 H 9.932643 2.501377 4.733328 4.522687 1.773713 37 H 8.933021 2.490406 4.906460 4.844688 1.770885 38 H 8.846696 4.030152 2.546843 3.489040 3.451413 39 H 10.543553 4.291757 4.499011 4.655553 3.447618 40 H 13.989543 4.534223 6.139615 4.712632 6.464810 41 H 13.013346 5.791101 6.570405 6.212677 5.494457 42 H 12.137098 4.677307 3.659667 2.547463 6.692971 43 H 6.614333 5.159861 4.579376 5.161714 5.956006 44 H 11.643557 6.868873 4.780346 5.186065 7.113408 45 H 4.581467 6.831858 5.836662 6.879787 6.724151 46 H 4.597562 5.566274 4.771424 6.149448 3.667671 47 H 2.672229 8.948436 7.712724 9.011759 8.193170 48 H 2.672943 8.043782 6.960576 8.488081 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954807 4.797081 0.000000 39 H 3.083321 4.625388 2.398787 0.000000 40 H 4.981858 6.206341 6.002938 4.952652 0.000000 41 H 4.464240 6.232582 4.736017 2.502791 4.298688 42 H 6.172141 6.983528 4.554551 5.284787 4.175702 43 H 6.857747 5.700978 6.556989 8.253642 9.350870 44 H 7.131929 8.289308 3.756046 4.579037 6.635379 45 H 8.024001 6.801504 7.374099 9.220028 11.163674 46 H 5.405973 4.698911 4.639177 6.058607 9.561184 47 H 9.732457 8.534022 8.815031 10.695679 13.291422 48 H 7.733717 6.990716 6.712425 8.144534 11.997706 41 42 43 44 45 41 H 0.000000 42 H 6.054782 0.000000 43 H 10.419954 7.491915 0.000000 44 H 5.486363 4.162769 9.282238 0.000000 45 H 11.585195 9.171527 2.222066 10.192520 0.000000 46 H 8.503500 8.320235 4.795484 8.055603 4.295547 47 H 13.159177 11.216376 4.678928 11.566464 2.457333 48 H 10.562777 10.552441 6.336887 9.750831 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933910 0.0607892 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2927017288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2148 1033. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1352 250. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001008 -0.000004245 -0.000002064 2 9 -0.000000687 -0.000003260 -0.000002940 3 9 0.000000502 0.000002504 -0.000004173 4 8 0.000000380 0.000002046 0.000000603 5 7 -0.000000101 -0.000001563 0.000003381 6 7 -0.000000187 -0.000000231 -0.000001002 7 7 -0.000000824 -0.000000364 0.000004118 8 7 -0.000001058 -0.000002158 0.000004245 9 7 0.000000605 0.000003262 0.000004616 10 6 0.000000131 0.000000193 -0.000000555 11 6 -0.000000011 -0.000000577 -0.000002841 12 6 -0.000000447 -0.000001940 0.000001218 13 6 0.000000099 0.000000703 -0.000001619 14 6 0.000000386 0.000001718 -0.000004473 15 6 -0.000000232 -0.000001912 -0.000002151 16 6 -0.000000136 -0.000000963 -0.000002721 17 6 0.000000710 0.000003144 -0.000001325 18 6 -0.000000377 -0.000001650 -0.000000299 19 6 -0.000000064 -0.000000397 -0.000003602 20 6 0.000000742 0.000003722 -0.000002277 21 6 -0.000000118 -0.000002695 0.000003372 22 6 -0.000000832 -0.000004668 -0.000000915 23 6 0.000000534 0.000001945 -0.000003269 24 6 -0.000000172 -0.000000762 0.000000669 25 6 0.000000763 0.000001367 0.000006209 26 6 -0.000000354 -0.000002190 0.000001288 27 6 0.000000370 0.000001723 0.000000985 28 6 -0.000000309 -0.000001155 0.000002167 29 6 0.000000692 0.000002749 0.000002186 30 6 0.000000319 0.000001342 0.000002681 31 6 0.000000244 0.000002367 0.000003842 32 1 -0.000000327 -0.000001892 -0.000003912 33 1 -0.000000487 -0.000002158 0.000002178 34 1 -0.000000733 -0.000003736 0.000000265 35 1 0.000000676 0.000003088 -0.000003385 36 1 0.000000574 0.000002487 -0.000005080 37 1 0.000000330 0.000001223 -0.000006048 38 1 0.000000473 0.000002245 0.000002232 39 1 0.000000932 0.000004478 -0.000000562 40 1 -0.000000300 -0.000001808 -0.000004406 41 1 0.000001167 0.000005565 -0.000002098 42 1 -0.000000927 -0.000004369 0.000002270 43 1 -0.000001156 -0.000005833 -0.000000593 44 1 0.000000179 0.000001614 0.000006972 45 1 -0.000000881 -0.000004176 0.000001002 46 1 0.000000560 0.000002826 0.000000593 47 1 -0.000000549 -0.000002312 0.000002783 48 1 0.000000905 0.000004702 0.000002430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006972 RMS 0.000002403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000670 RMS 0.000000093 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 26 DE= 3.09D-11 DEPred=-1.83D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 4.87D-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 1 ITU= 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00262 0.00281 0.00486 0.00512 Eigenvalues --- 0.00720 0.00995 0.01310 0.01509 0.01563 Eigenvalues --- 0.01584 0.01802 0.01881 0.02030 0.02042 Eigenvalues --- 0.02116 0.02124 0.02131 0.02152 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02236 Eigenvalues --- 0.02244 0.02258 0.02269 0.02277 0.02371 Eigenvalues --- 0.02455 0.02470 0.02758 0.03143 0.03948 Eigenvalues --- 0.04794 0.04903 0.05163 0.05489 0.05635 Eigenvalues --- 0.05678 0.05811 0.05977 0.06197 0.06554 Eigenvalues --- 0.07294 0.08318 0.08404 0.09412 0.12090 Eigenvalues --- 0.14552 0.15759 0.15930 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16023 0.16071 0.16197 0.16339 0.17135 Eigenvalues --- 0.17856 0.19117 0.20024 0.20994 0.22016 Eigenvalues --- 0.22469 0.22887 0.23451 0.23833 0.24171 Eigenvalues --- 0.24242 0.24408 0.24731 0.24958 0.25011 Eigenvalues --- 0.25066 0.25458 0.26107 0.26398 0.26951 Eigenvalues --- 0.27771 0.28283 0.29826 0.31489 0.32135 Eigenvalues --- 0.32775 0.33330 0.33626 0.34122 0.34373 Eigenvalues --- 0.34471 0.34566 0.34637 0.34888 0.35348 Eigenvalues --- 0.35368 0.35388 0.35458 0.35534 0.35604 Eigenvalues --- 0.35682 0.35844 0.35976 0.36359 0.36627 Eigenvalues --- 0.37394 0.40840 0.41473 0.41919 0.42276 Eigenvalues --- 0.43144 0.43342 0.44912 0.45389 0.46111 Eigenvalues --- 0.46529 0.46759 0.47054 0.47338 0.47456 Eigenvalues --- 0.47936 0.48700 0.49987 0.50900 0.51411 Eigenvalues --- 0.52334 0.53025 0.54356 0.55454 0.59529 Eigenvalues --- 0.62958 0.64643 1.22519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.19352228D-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= 1.00706224D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 -0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 -0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 -0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 -0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 0.00000 0.00000 -0.00000 -0.00000 1.86573 A3 2.09028 0.00000 0.00000 0.00000 0.00000 2.09029 A4 1.91125 -0.00000 0.00000 -0.00000 -0.00000 1.91125 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95266 0.00000 0.00000 0.00000 0.00000 1.95266 A7 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A8 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A9 1.86424 -0.00000 0.00000 -0.00000 -0.00000 1.86424 A10 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A11 1.93393 -0.00000 0.00000 -0.00000 -0.00000 1.93393 A12 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A14 1.92981 -0.00000 0.00000 0.00000 0.00000 1.92981 A15 1.93646 -0.00000 0.00000 -0.00000 -0.00000 1.93646 A16 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A17 1.84973 0.00000 0.00000 0.00000 0.00000 1.84973 A18 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A19 1.90995 -0.00000 0.00000 0.00000 0.00000 1.90995 A20 1.87927 0.00000 0.00000 0.00000 0.00000 1.87927 A21 1.93353 0.00000 0.00000 0.00000 0.00000 1.93353 A22 1.90104 -0.00000 0.00000 0.00000 0.00000 1.90104 A23 1.87626 0.00000 0.00000 0.00000 0.00000 1.87626 A24 1.89497 0.00000 0.00000 -0.00000 -0.00000 1.89497 A25 1.95703 -0.00000 0.00000 -0.00000 -0.00000 1.95703 A26 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A27 2.14224 0.00000 0.00000 0.00000 0.00000 2.14224 A28 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A29 2.02935 -0.00000 0.00000 0.00000 0.00000 2.02935 A30 1.92286 0.00000 0.00000 -0.00000 -0.00000 1.92286 A31 1.93272 -0.00000 0.00000 0.00000 0.00000 1.93272 A32 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A33 1.89578 -0.00000 0.00000 -0.00000 -0.00000 1.89578 A34 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A35 1.89107 -0.00000 0.00000 0.00000 0.00000 1.89107 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11174 0.00000 0.00000 0.00000 0.00000 2.11174 A38 2.18477 0.00000 0.00000 -0.00000 -0.00000 2.18477 A39 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A40 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A41 2.16077 0.00000 0.00000 -0.00000 -0.00000 2.16077 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 A44 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A45 2.00056 -0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A47 2.20260 0.00000 0.00000 -0.00000 -0.00000 2.20260 A48 2.04606 0.00000 0.00000 0.00000 0.00000 2.04606 A49 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A50 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A53 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A54 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A55 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A56 2.21480 -0.00000 0.00000 -0.00000 -0.00000 2.21480 A57 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A58 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A59 2.24950 -0.00000 0.00000 -0.00000 -0.00000 2.24950 A60 2.06875 -0.00000 0.00000 -0.00000 -0.00000 2.06875 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A64 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A65 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A66 2.01711 -0.00000 0.00000 -0.00000 -0.00000 2.01711 A67 2.11502 0.00000 0.00000 0.00000 0.00000 2.11502 A68 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A69 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A70 2.09655 -0.00000 0.00000 -0.00000 -0.00000 2.09655 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.11008 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A73 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 A74 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A75 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A78 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A79 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A80 2.08752 0.00000 0.00000 0.00000 0.00000 2.08752 A81 2.08666 0.00000 0.00000 0.00000 0.00000 2.08666 A82 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A83 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A84 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00761 -0.00000 0.00000 -0.00001 -0.00001 0.00760 D2 -3.12644 -0.00000 0.00000 -0.00001 -0.00001 -3.12645 D3 -0.00674 0.00000 0.00000 0.00001 0.00001 -0.00673 D4 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D5 -2.86610 0.00000 0.00000 -0.00000 -0.00000 -2.86610 D6 -0.79098 0.00000 0.00000 -0.00000 -0.00000 -0.79098 D7 1.33402 0.00000 0.00000 -0.00000 -0.00000 1.33402 D8 3.00405 0.00000 0.00000 0.00001 0.00001 3.00407 D9 0.01698 0.00000 0.00000 0.00001 0.00001 0.01699 D10 -1.03561 0.00000 0.00000 0.00000 0.00000 -1.03561 D11 1.04757 0.00000 0.00000 0.00000 0.00000 1.04757 D12 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D13 1.91547 -0.00000 0.00000 0.00000 0.00000 1.91547 D14 -2.28454 -0.00000 0.00000 0.00000 0.00000 -2.28454 D15 -0.22833 -0.00000 0.00000 0.00000 0.00000 -0.22833 D16 -0.02392 0.00000 0.00000 -0.00000 -0.00000 -0.02392 D17 3.12625 -0.00000 0.00000 -0.00001 -0.00001 3.12624 D18 -2.99023 0.00000 0.00000 -0.00000 -0.00000 -2.99023 D19 0.15994 -0.00000 0.00000 -0.00000 -0.00000 0.15994 D20 -0.00615 0.00000 0.00000 0.00001 0.00001 -0.00614 D21 3.12754 0.00000 0.00000 0.00000 0.00000 3.12754 D22 0.00077 0.00000 0.00000 0.00000 0.00000 0.00078 D23 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D24 -0.00528 -0.00000 0.00000 -0.00002 -0.00002 -0.00530 D25 3.12736 0.00000 0.00000 0.00000 0.00000 3.12736 D26 0.01903 -0.00000 0.00000 -0.00001 -0.00001 0.01902 D27 -3.13163 -0.00000 0.00000 -0.00001 -0.00001 -3.13163 D28 -0.00835 0.00000 0.00000 0.00002 0.00002 -0.00833 D29 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-2.92915 D47 1.25390 0.00000 0.00000 0.00000 0.00000 1.25390 D48 -3.04827 -0.00000 0.00000 0.00000 0.00000 -3.04826 D49 0.08539 -0.00000 0.00000 0.00000 0.00000 0.08539 D50 1.18161 0.00000 0.00000 0.00000 0.00000 1.18161 D51 -1.96792 0.00000 0.00000 0.00000 0.00000 -1.96792 D52 -0.94163 -0.00000 0.00000 0.00000 0.00000 -0.94163 D53 2.19202 -0.00000 0.00000 0.00000 0.00000 2.19202 D54 1.11908 -0.00000 0.00000 -0.00000 -0.00000 1.11908 D55 -0.97855 -0.00000 0.00000 -0.00000 -0.00000 -0.97855 D56 -3.07367 -0.00000 0.00000 -0.00000 -0.00000 -3.07367 D57 -1.06258 0.00000 0.00000 0.00000 0.00000 -1.06258 D58 3.12297 0.00000 0.00000 0.00000 0.00000 3.12297 D59 1.02785 0.00000 0.00000 0.00000 0.00000 1.02785 D60 -3.12910 -0.00000 0.00000 0.00000 0.00000 -3.12910 D61 1.05645 -0.00000 0.00000 0.00000 0.00000 1.05645 D62 -1.03867 -0.00000 0.00000 0.00000 0.00000 -1.03867 D63 1.78463 -0.00000 0.00000 -0.00000 -0.00000 1.78463 D64 -1.34852 0.00000 0.00000 0.00000 0.00000 -1.34852 D65 -2.32847 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0.00000 3.13609 D84 -0.00598 -0.00000 0.00000 0.00000 0.00000 -0.00598 D85 0.00497 -0.00000 0.00000 -0.00001 -0.00001 0.00496 D86 3.13598 -0.00000 0.00000 -0.00000 -0.00000 3.13598 D87 -3.13461 -0.00000 0.00000 -0.00001 -0.00001 -3.13462 D88 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D89 -3.11521 0.00000 0.00000 0.00000 0.00000 -3.11521 D90 0.02623 0.00000 0.00000 0.00000 0.00000 0.02624 D91 0.02429 -0.00000 0.00000 0.00000 0.00000 0.02429 D92 -3.11745 -0.00000 0.00000 0.00000 0.00000 -3.11745 D93 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D94 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D95 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D96 3.13773 0.00000 0.00000 -0.00000 -0.00000 3.13773 D97 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D98 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D99 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D100 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D101 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D102 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D103 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D104 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D105 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D106 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D107 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D108 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D109 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D111 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D112 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D113 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D114 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D117 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D120 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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 0.000006 0.000004 NO Predicted change in Energy=-2.813629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749511 -1.472904 2.591664 2 9 0 -3.556756 -1.012198 1.734255 3 9 0 -6.955567 -0.992643 -1.493799 4 8 0 -0.810246 0.377278 -1.214070 5 7 0 -2.235617 1.998447 0.849177 6 7 0 1.595686 -1.030316 0.201466 7 7 0 -2.017951 2.782752 -0.241237 8 7 0 -3.912006 3.418890 0.836704 9 7 0 8.778245 0.623477 -1.724932 10 6 0 -1.520869 -0.153329 -0.117485 11 6 0 -0.845207 -1.510790 0.243363 12 6 0 -1.409796 0.829736 1.070455 13 6 0 -2.986927 -0.390482 -0.483530 14 6 0 -0.756614 -2.417719 -0.979191 15 6 0 0.511449 -1.321224 0.856838 16 6 0 -3.938725 -0.807452 0.446722 17 6 0 -3.444476 -0.186699 -1.787143 18 6 0 2.682264 -0.902065 1.038022 19 6 0 -5.273560 -1.016213 0.142528 20 6 0 -4.773420 -0.384857 -2.146441 21 6 0 -3.372112 2.383639 1.460541 22 6 0 2.406595 -1.104609 2.371478 23 6 0 -5.667465 -0.797248 -1.169844 24 6 0 3.989622 -0.576473 0.465084 25 6 0 -3.052088 3.614798 -0.192044 26 6 0 5.137298 -0.464389 1.265935 27 6 0 4.112195 -0.369038 -0.917646 28 6 0 6.366364 -0.156422 0.710284 29 6 0 5.337370 -0.060799 -1.484607 30 6 0 6.477964 0.048465 -0.674588 31 6 0 7.741151 0.364467 -1.251626 32 1 0 -1.489423 -1.977498 0.997828 33 1 0 -0.366611 1.145277 1.165270 34 1 0 -1.728060 0.376282 2.010275 35 1 0 -0.107646 -1.970316 -1.733198 36 1 0 -1.745556 -2.573578 -1.417948 37 1 0 -0.345416 -3.391308 -0.703499 38 1 0 -1.053968 1.317879 -1.280986 39 1 0 -2.721836 0.130875 -2.531350 40 1 0 -5.976838 -1.334793 0.901658 41 1 0 -5.117809 -0.224580 -3.161373 42 1 0 -3.750048 1.889229 2.345121 43 1 0 3.078935 -1.066133 3.216765 44 1 0 -3.177398 4.395990 -0.928543 45 1 0 5.071037 -0.621846 2.338292 46 1 0 3.225982 -0.453632 -1.537169 47 1 0 7.247355 -0.072885 1.337910 48 1 0 5.422587 0.097779 -2.554607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414899 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509947 4.262227 6.302373 0.000000 5 N 4.898727 3.404814 6.059215 2.986111 0.000000 6 N 2.573896 5.375633 8.717756 3.126271 4.926644 7 N 5.813328 4.546662 6.340549 2.862038 1.360704 8 N 6.981352 4.535013 5.844324 4.803956 2.197293 9 N 9.353522 12.914861 15.818283 9.605246 11.393933 10 C 3.772982 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134302 6.373594 2.385401 3.822956 12 C 3.504117 2.905647 6.375894 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420968 2.836822 14 C 3.988996 4.144764 6.381432 2.805361 5.003289 15 C 1.757641 4.173206 7.835163 2.986712 4.308903 16 C 5.198381 1.358515 3.591830 3.734863 3.306905 17 C 6.198210 3.618604 3.614326 2.754206 3.631307 18 C 2.544640 6.278713 9.965245 4.348133 5.712634 19 C 6.517992 2.341159 2.346757 4.868608 4.337814 20 C 7.357734 4.115049 2.357353 4.142091 4.592855 21 C 5.756747 3.411851 5.741825 4.212147 1.346759 22 C 1.711739 5.998012 10.129312 5.039862 5.787615 23 C 7.468804 3.596538 1.342510 4.997404 4.865176 24 C 3.977970 7.664755 11.126885 5.173773 6.747691 25 C 6.934399 5.037302 6.177396 4.068406 2.088865 26 C 4.693328 8.723874 12.415013 6.498623 7.784543 27 C 4.984116 8.139965 11.100278 4.987512 7.001525 28 C 6.068092 10.012450 13.528898 7.449275 8.868868 29 C 6.297498 9.506404 12.328208 6.169140 8.187623 30 C 6.767432 10.374157 13.498695 7.315543 9.058189 31 C 8.187175 11.766622 14.761230 8.551489 10.325655 32 H 2.794236 2.397497 6.087435 3.301324 4.048091 33 H 3.183583 3.893003 7.419952 2.539270 2.078701 34 H 3.145769 2.312616 6.440443 3.352430 2.058442 35 H 4.436955 4.983731 6.921500 2.504863 5.191146 36 H 4.849106 3.956606 5.445119 3.102246 5.126737 37 H 3.967019 4.681400 7.076175 3.831317 5.918878 38 H 5.102786 4.559044 6.341346 0.973965 2.529241 39 H 6.392780 4.494340 4.501476 2.334549 3.892583 40 H 6.936784 2.579551 2.610208 5.839620 5.010986 41 H 8.311509 5.198500 2.597706 4.765430 5.416031 42 H 5.622344 2.971330 5.772162 4.857599 2.131497 43 H 2.445900 6.799495 11.085397 6.069716 6.575833 44 H 7.890271 6.040108 6.605410 4.672791 3.129769 45 H 4.411811 8.657716 12.627811 6.943127 7.903833 46 H 4.921289 7.551142 10.195899 4.133514 6.444874 47 H 6.764165 10.852106 14.511634 8.464052 9.718849 48 H 7.126625 10.012741 12.471288 6.381486 8.593391 6 7 8 9 10 6 N 0.000000 7 N 5.271987 0.000000 8 N 7.108701 2.270258 0.000000 9 N 7.618083 11.109530 13.244575 0.000000 10 C 3.253268 2.980432 4.403267 10.452706 0.000000 11 C 2.488086 4.477127 5.836013 10.051871 1.558663 12 C 3.639761 2.429950 3.608242 10.566594 1.545948 13 C 4.677494 3.326715 4.136436 11.873856 1.529560 14 C 2.975257 5.401892 6.878951 10.035863 2.540488 15 C 1.299889 4.944315 6.483521 8.876221 2.538425 16 C 5.544324 4.129434 4.244381 12.980176 2.567535 17 C 5.483566 3.639016 4.483684 12.249701 2.547378 18 C 1.377290 6.107897 7.886418 6.864559 4.422910 19 C 6.869513 5.017808 4.691039 14.269870 3.859386 20 C 6.818709 4.610440 4.910161 13.595662 3.840489 21 C 6.157871 2.211129 1.323783 12.683713 3.514751 22 C 2.317768 6.443171 7.921003 7.769477 4.746035 23 C 7.395145 5.195927 4.988355 14.526014 4.326239 24 C 2.450795 6.919120 8.862096 5.400644 5.557333 25 C 6.582836 1.328217 1.355050 12.298557 4.068042 26 C 3.741173 8.000817 9.856672 4.835828 6.807481 27 C 2.832404 6.926038 9.045106 4.838266 5.693698 28 C 4.876674 8.935372 10.883185 3.515066 7.930552 29 C 4.216990 7.983264 10.151241 3.516476 6.993785 30 C 5.076207 8.935586 11.027024 2.593289 8.020750 31 C 6.467119 10.104903 12.226475 1.169046 9.345555 32 H 3.324040 4.947181 5.917421 10.936338 2.138341 33 H 3.084272 2.717813 4.224583 9.604890 2.159665 34 H 4.037029 3.308239 3.924838 11.153265 2.202449 35 H 2.743696 5.335435 7.079625 9.256721 2.812324 36 H 4.020953 5.490822 6.759189 11.002990 2.756682 37 H 3.187652 6.413273 7.840382 10.020131 3.494225 38 H 3.838274 2.038675 4.131251 9.866696 1.932921 39 H 5.240004 3.573867 4.855032 11.538840 2.711059 40 H 7.610919 5.825218 5.183170 15.114438 4.721246 41 H 7.551749 5.213479 5.541972 13.995816 4.712569 42 H 6.457234 3.238485 2.154394 13.233502 3.899450 43 H 3.360556 7.262915 8.640218 7.730283 5.754010 44 H 7.314646 2.102199 2.147201 12.561985 4.908992 45 H 4.100115 8.276413 9.963803 5.639504 7.050076 46 H 2.452199 6.297020 8.460649 5.658890 4.963696 47 H 5.843761 9.823150 11.703634 3.494216 8.888555 48 H 4.849093 8.241503 10.472125 3.496450 7.363029 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528071 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891963 3.860246 2.486219 0.000000 16 C 3.178977 3.076509 1.394687 3.840835 4.498467 17 C 3.554205 3.652250 1.396526 3.585365 4.891536 18 C 3.666754 4.443551 5.892076 4.265236 2.218324 19 C 4.457026 4.381466 2.451974 4.860583 5.836917 20 C 4.733893 4.810158 2.440669 4.650777 6.150310 21 C 4.799307 2.533271 3.409330 5.987166 5.401159 22 C 3.907438 4.472046 6.144194 4.791360 2.435700 23 C 5.075477 5.078755 2.796742 5.174816 6.523876 24 C 4.929267 5.612274 7.043202 5.291774 3.578521 25 C 5.597459 3.470964 4.016401 6.502311 6.177642 26 C 6.158812 6.676632 8.310783 6.602597 4.722288 27 C 5.217986 5.990158 7.112415 5.282630 4.125630 28 C 7.352488 7.846712 9.432074 7.661893 5.971454 29 C 6.581233 7.269502 8.390755 6.553409 5.510041 30 C 7.543391 8.116177 9.476990 7.649443 6.310358 31 C 8.914994 9.452427 10.782002 8.945770 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176811 2.636238 34 H 2.731748 1.090952 2.896849 4.205598 3.037655 35 H 2.159156 4.170894 3.513944 1.090805 2.740964 36 H 2.167972 4.229354 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730223 38 H 3.220029 2.427791 2.700141 3.759546 3.739744 39 H 3.730394 3.896518 2.129708 3.573042 4.903320 40 H 5.176675 5.056832 3.427832 5.653410 6.488456 41 H 5.612637 5.724448 3.426226 5.347129 7.002656 42 H 4.941216 2.867765 3.712237 6.209790 5.539166 43 H 4.943453 5.324441 7.137462 5.843310 3.496614 44 H 6.457749 4.454051 4.810887 7.231139 7.034324 45 H 6.338840 6.761339 8.540901 6.942073 4.844964 46 H 4.567544 5.471488 6.301935 4.475494 3.721918 47 H 8.291874 8.708188 10.399954 8.656254 6.867475 48 H 7.049920 7.769060 8.674542 6.855085 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784560 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123764 2.426547 0.000000 21 C 3.395871 4.142381 6.901438 4.112378 4.757999 22 C 6.637475 7.236831 1.376635 7.997550 8.513651 23 C 2.366839 2.386526 8.637339 1.387597 1.386768 24 C 7.931732 7.777549 1.464053 9.279221 9.145910 25 C 4.555265 4.141218 7.402561 5.147148 4.772828 26 C 9.119375 9.112916 2.504135 10.485824 10.482030 27 C 8.177470 7.608716 2.480616 9.467586 8.970192 28 C 10.328996 10.123766 3.773060 11.685435 11.502514 29 C 9.504393 8.787958 3.757789 10.777394 10.137609 30 C 10.511772 9.987388 4.271285 11.827913 11.355517 31 C 11.860746 11.211995 5.695518 13.161787 12.568877 32 H 2.769803 3.845160 4.308265 3.996911 4.817424 33 H 4.133941 4.468127 3.674703 5.458589 5.720901 34 H 2.955159 4.205165 4.693656 4.242415 5.208823 35 H 4.558670 3.783997 4.074852 5.578111 4.945087 36 H 3.377304 2.952936 5.332105 4.160202 3.806463 37 H 4.572875 4.587808 4.289065 5.535651 5.543288 38 H 3.977918 2.869578 4.925990 5.027855 4.181225 39 H 3.351148 1.084854 6.558329 3.869978 2.150147 40 H 2.153824 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165637 8.884540 3.400985 1.083687 42 H 3.303273 4.634486 7.132634 3.951468 5.137402 43 H 7.549014 8.268458 2.220628 8.900426 9.533498 44 H 5.435695 4.670070 8.140786 5.901951 5.185273 45 H 9.208057 9.472198 2.734129 10.582419 10.820459 46 H 7.442718 6.680476 2.669893 8.682171 8.022866 47 H 11.245541 11.139756 4.649465 12.613172 12.519467 48 H 9.872263 8.904759 4.627747 11.087067 10.215581 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722882 8.821897 0.000000 24 C 7.996770 2.533622 9.796992 0.000000 25 C 2.085475 7.657784 5.221344 8.220964 0.000000 26 C 8.975477 3.014771 11.080916 1.403953 9.264529 27 C 8.321529 3.777363 9.792278 1.403565 8.229483 28 C 10.092210 4.397544 12.196662 2.425998 10.185457 29 C 9.513373 4.954632 11.033940 2.425622 9.250067 30 C 10.345812 5.213842 12.184907 2.807356 10.186927 31 C 11.616261 6.613815 13.459095 4.231599 11.321721 32 H 4.772645 4.222299 4.852610 5.680371 5.927182 33 H 3.264010 3.769296 6.109436 4.736185 3.892637 34 H 2.652282 4.406686 5.197041 5.998937 4.134156 35 H 6.309804 4.890729 5.710082 4.854158 6.499106 36 H 5.958640 5.810162 4.312571 6.358184 6.442504 37 H 6.869787 4.717843 5.938924 5.299192 7.528159 38 H 3.745077 5.584303 5.076462 5.663491 3.233282 39 H 4.629579 7.201733 3.375180 7.383944 4.209410 40 H 4.574241 8.514417 2.162356 10.004797 5.852247 41 H 5.586802 9.381020 2.143888 9.809195 5.274935 42 H 1.081554 6.846021 4.821683 8.337668 3.146735 43 H 7.523380 1.080755 9.788470 2.939535 8.433299 44 H 3.129727 8.504569 5.764406 8.833672 1.080923 45 H 9.005007 2.708027 11.298372 2.163430 9.504573 46 H 7.782751 4.046318 8.907659 2.146451 7.601029 47 H 10.900579 5.056251 13.175967 3.410023 11.046189 48 H 9.934450 5.899853 11.211953 3.409771 9.474769 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414591 1.404388 1.403219 0.000000 31 C 3.715530 3.717377 2.451624 2.452201 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735343 5.166371 6.872727 6.404051 7.171909 34 H 6.956573 6.575470 8.215440 7.894654 8.640301 35 H 6.226721 4.586532 7.153574 5.775488 6.968960 36 H 7.682811 6.278818 8.727844 7.515741 8.663371 37 H 6.519638 5.389831 7.583618 6.632985 7.641427 38 H 6.927846 5.446737 7.823046 6.541516 7.662189 39 H 8.748697 7.039740 9.653295 8.129159 9.385664 40 H 11.154116 10.297142 12.400798 11.633083 12.630125 41 H 11.172545 9.499903 12.119431 10.590049 11.862572 42 H 9.256839 8.806831 10.449840 10.052393 10.822166 43 H 2.899084 4.318208 4.232872 5.311697 5.285674 44 H 9.877913 8.708832 10.700168 9.626705 10.592048 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156554 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496284 3.322720 0.000000 34 H 10.015293 2.573378 1.777339 0.000000 35 H 8.202850 3.060696 4.263226 4.705938 0.000000 36 H 9.932643 2.501377 4.733328 4.522687 1.773713 37 H 8.933021 2.490406 4.906460 4.844689 1.770885 38 H 8.846693 4.030151 2.546845 3.489041 3.451412 39 H 10.543546 4.291757 4.499011 4.655554 3.447613 40 H 13.989544 4.534227 6.139616 4.712634 6.464809 41 H 13.013338 5.791102 6.570406 6.212679 5.494452 42 H 12.137098 4.677308 3.659667 2.547463 6.692971 43 H 6.614332 5.159861 4.579383 5.161722 5.956004 44 H 11.643550 6.868880 4.780346 5.186066 7.113416 45 H 4.581467 6.831857 5.836670 6.879795 6.724148 46 H 4.597561 5.566275 4.771416 6.149444 3.667675 47 H 2.672229 8.948435 7.712730 9.011765 8.193168 48 H 2.672943 8.043783 6.960571 8.488078 5.961142 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954806 4.797080 0.000000 39 H 3.083319 4.625385 2.398785 0.000000 40 H 4.981857 6.206342 6.002936 4.952652 0.000000 41 H 4.464237 6.232579 4.736015 2.502791 4.298688 42 H 6.172141 6.983529 4.554551 5.284790 4.175704 43 H 6.857745 5.700973 6.556993 8.253642 9.350878 44 H 7.131940 8.289317 3.756053 4.579053 6.635388 45 H 8.023998 6.801499 7.374103 9.220026 11.163680 46 H 5.405976 4.698919 4.639165 6.058596 9.561183 47 H 9.732455 8.534018 8.815033 10.695675 13.291426 48 H 7.733720 6.990722 6.712416 8.144523 11.997704 41 42 43 44 45 41 H 0.000000 42 H 6.054786 0.000000 43 H 10.419955 7.491924 0.000000 44 H 5.486382 4.162770 9.282244 0.000000 45 H 11.585194 9.171536 2.222065 10.192525 0.000000 46 H 8.503491 8.320227 4.795484 8.055590 4.295547 47 H 13.159173 11.216382 4.678927 11.566465 2.457333 48 H 10.562766 10.552434 6.336886 9.750817 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933906 0.0607892 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2924888778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000001 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2262 2047. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3463 2642. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000831 -0.000005284 -0.000002127 2 9 -0.000000574 -0.000003280 -0.000002932 3 9 0.000000539 0.000002497 -0.000004164 4 8 0.000000441 0.000002230 0.000000601 5 7 -0.000000693 -0.000001777 0.000002741 6 7 -0.000000085 -0.000000659 -0.000000942 7 7 0.000000904 0.000001259 0.000005010 8 7 0.000000293 -0.000000977 0.000005676 9 7 0.000000593 0.000003288 0.000004616 10 6 0.000000078 0.000000140 -0.000000661 11 6 -0.000000030 -0.000000395 -0.000002723 12 6 -0.000000453 -0.000002091 0.000001041 13 6 0.000000113 0.000000770 -0.000001507 14 6 0.000000421 0.000001721 -0.000004430 15 6 -0.000000320 -0.000001064 -0.000002128 16 6 -0.000000146 -0.000000935 -0.000002699 17 6 0.000000612 0.000003112 -0.000001455 18 6 -0.000000283 -0.000002075 -0.000000507 19 6 -0.000000111 -0.000000409 -0.000003649 20 6 0.000000759 0.000003722 -0.000002237 21 6 -0.000000939 -0.000002856 0.000003104 22 6 -0.000000983 -0.000003812 -0.000000858 23 6 0.000000509 0.000001964 -0.000003302 24 6 -0.000000199 -0.000000857 0.000000624 25 6 -0.000000885 -0.000001014 0.000004827 26 6 -0.000000514 -0.000002218 0.000001273 27 6 0.000000288 0.000001707 0.000001157 28 6 -0.000000294 -0.000001211 0.000002368 29 6 0.000000452 0.000002782 0.000002080 30 6 0.000000218 0.000001326 0.000002730 31 6 0.000000619 0.000002409 0.000003683 32 1 -0.000000377 -0.000001935 -0.000003900 33 1 -0.000000495 -0.000002111 0.000002158 34 1 -0.000000799 -0.000003730 0.000000277 35 1 0.000000669 0.000003088 -0.000003373 36 1 0.000000563 0.000002484 -0.000005074 37 1 0.000000328 0.000001223 -0.000006046 38 1 0.000000493 0.000002269 0.000002211 39 1 0.000000910 0.000004458 -0.000000540 40 1 -0.000000296 -0.000001806 -0.000004403 41 1 0.000001175 0.000005565 -0.000002073 42 1 -0.000000963 -0.000004392 0.000002268 43 1 -0.000001171 -0.000005714 -0.000000534 44 1 0.000000273 0.000001526 0.000007041 45 1 -0.000000864 -0.000004151 0.000000995 46 1 0.000000589 0.000002801 0.000000601 47 1 -0.000000479 -0.000002290 0.000002795 48 1 0.000000946 0.000004699 0.000002386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007041 RMS 0.000002406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000763 RMS 0.000000102 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 27 DE= -2.14D-11 DEPred=-2.81D-11 R= 7.60D-01 Trust test= 7.60D-01 RLast= 4.50D-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= 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00259 0.00279 0.00486 0.00513 Eigenvalues --- 0.00714 0.00994 0.01309 0.01505 0.01567 Eigenvalues --- 0.01584 0.01802 0.01882 0.02030 0.02042 Eigenvalues --- 0.02116 0.02124 0.02131 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02236 Eigenvalues --- 0.02245 0.02258 0.02269 0.02278 0.02371 Eigenvalues --- 0.02450 0.02463 0.02969 0.03118 0.03946 Eigenvalues --- 0.04828 0.04895 0.05157 0.05490 0.05636 Eigenvalues --- 0.05679 0.05797 0.05955 0.06225 0.06552 Eigenvalues --- 0.07283 0.08313 0.08404 0.09413 0.12065 Eigenvalues --- 0.14545 0.15757 0.15930 0.15994 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16020 0.16071 0.16196 0.16351 0.17119 Eigenvalues --- 0.17888 0.19124 0.19991 0.20982 0.22017 Eigenvalues --- 0.22462 0.22898 0.23450 0.23826 0.24160 Eigenvalues --- 0.24247 0.24411 0.24731 0.24961 0.25000 Eigenvalues --- 0.25065 0.25455 0.26107 0.26395 0.26998 Eigenvalues --- 0.27780 0.28275 0.29827 0.31504 0.32140 Eigenvalues --- 0.32860 0.33398 0.33655 0.34125 0.34376 Eigenvalues --- 0.34470 0.34561 0.34626 0.34891 0.35347 Eigenvalues --- 0.35368 0.35389 0.35454 0.35529 0.35601 Eigenvalues --- 0.35682 0.35848 0.35974 0.36406 0.36635 Eigenvalues --- 0.37430 0.40846 0.41473 0.41936 0.42279 Eigenvalues --- 0.43146 0.43327 0.44914 0.45402 0.46113 Eigenvalues --- 0.46446 0.46749 0.47051 0.47357 0.47461 Eigenvalues --- 0.47937 0.48711 0.50057 0.50977 0.51416 Eigenvalues --- 0.52343 0.53024 0.54391 0.55433 0.59495 Eigenvalues --- 0.63075 0.64574 1.22508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.85834886D-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= 1.00569678D-03 Quartic linear search produced a step of -0.28018. Iteration 1 RMS(Cart)= 0.00002789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 -0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 -0.00000 0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 -0.00000 -0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 -0.00000 0.00000 2.54501 R10 2.45643 -0.00000 -0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 -0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 -0.00000 -0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 -0.00000 -0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 -0.00000 -0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 0.00000 -0.00000 0.00000 0.00000 2.94545 R17 2.92142 -0.00000 -0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 -0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 -0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 -0.00000 -0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 -0.00000 -0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 -0.00000 -0.00000 0.00000 -0.00000 2.06132 R27 2.06561 0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 0.00000 -0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 -0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 -0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 -0.00000 -0.00000 0.00000 0.00000 2.04787 R38 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 -0.00000 -0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 -0.00000 -0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 -0.00000 -0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 0.00000 -0.00000 0.00000 0.00000 2.05201 R45 2.61678 0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 -0.00000 -0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 0.00000 0.00000 -0.00000 -0.00000 1.86573 A3 2.09029 -0.00000 -0.00000 0.00000 0.00000 2.09029 A4 1.91125 0.00000 0.00000 0.00000 0.00000 1.91125 A5 2.26886 0.00000 -0.00000 0.00000 0.00000 2.26886 A6 1.95266 0.00000 -0.00000 0.00000 0.00000 1.95266 A7 1.77915 -0.00000 -0.00000 0.00000 -0.00000 1.77915 A8 1.78444 -0.00000 -0.00000 0.00000 0.00000 1.78444 A9 1.86424 0.00000 0.00000 -0.00000 0.00000 1.86424 A10 1.89867 -0.00000 -0.00000 0.00000 0.00000 1.89867 A11 1.93393 0.00000 0.00000 0.00000 0.00000 1.93393 A12 1.92279 0.00000 -0.00000 -0.00000 -0.00000 1.92279 A13 1.91332 -0.00000 -0.00000 -0.00000 -0.00000 1.91332 A14 1.92981 -0.00000 -0.00000 0.00000 0.00000 1.92981 A15 1.93646 -0.00000 0.00000 0.00000 0.00000 1.93646 A16 1.95676 0.00000 0.00000 -0.00000 -0.00000 1.95676 A17 1.84973 -0.00000 -0.00000 -0.00000 -0.00000 1.84973 A18 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A19 1.90995 -0.00000 -0.00000 0.00000 -0.00000 1.90995 A20 1.87927 -0.00000 -0.00000 0.00000 0.00000 1.87927 A21 1.93353 -0.00000 -0.00000 0.00000 0.00000 1.93353 A22 1.90104 -0.00000 -0.00000 0.00000 0.00000 1.90104 A23 1.87626 0.00000 -0.00000 -0.00000 -0.00000 1.87626 A24 1.89497 0.00000 0.00000 0.00000 0.00000 1.89497 A25 1.95703 -0.00000 0.00000 -0.00000 -0.00000 1.95703 A26 1.90013 0.00000 0.00000 -0.00000 -0.00000 1.90013 A27 2.14224 -0.00000 -0.00000 0.00000 0.00000 2.14224 A28 2.11157 0.00000 0.00000 -0.00000 0.00000 2.11157 A29 2.02935 -0.00000 -0.00000 -0.00000 -0.00000 2.02935 A30 1.92286 -0.00000 0.00000 0.00000 0.00000 1.92286 A31 1.93272 -0.00000 -0.00000 0.00000 0.00000 1.93272 A32 1.92802 0.00000 -0.00000 0.00000 0.00000 1.92802 A33 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A34 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A35 1.89107 0.00000 -0.00000 -0.00000 -0.00000 1.89107 A36 1.98665 -0.00000 -0.00000 -0.00000 -0.00000 1.98665 A37 2.11174 -0.00000 -0.00000 0.00000 0.00000 2.11174 A38 2.18477 0.00000 0.00000 -0.00000 -0.00000 2.18477 A39 2.07753 -0.00000 -0.00000 0.00000 -0.00000 2.07753 A40 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A41 2.16077 0.00000 0.00000 0.00000 0.00000 2.16077 A42 2.13342 -0.00000 -0.00000 0.00000 0.00000 2.13342 A43 2.05424 0.00000 0.00000 -0.00000 -0.00000 2.05424 A44 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A45 2.00056 -0.00000 -0.00000 0.00000 0.00000 2.00056 A46 2.08002 0.00000 0.00000 -0.00000 -0.00000 2.08002 A47 2.20260 0.00000 0.00000 0.00000 0.00000 2.20260 A48 2.04606 -0.00000 -0.00000 0.00000 0.00000 2.04606 A49 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12295 -0.00000 -0.00000 0.00000 0.00000 2.12295 A53 2.09283 0.00000 -0.00000 -0.00000 -0.00000 2.09283 A54 1.93255 -0.00000 -0.00000 -0.00000 -0.00000 1.93255 A55 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A56 2.21480 0.00000 0.00000 0.00000 0.00000 2.21480 A57 1.92848 -0.00000 -0.00000 -0.00000 -0.00000 1.92848 A58 2.10516 0.00000 -0.00000 0.00000 0.00000 2.10516 A59 2.24950 -0.00000 0.00000 -0.00000 -0.00000 2.24950 A60 2.06875 -0.00000 0.00000 0.00000 0.00000 2.06875 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 -0.00000 -0.00000 -0.00000 2.12935 A63 2.12292 -0.00000 0.00000 -0.00000 0.00000 2.12292 A64 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A65 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A66 2.01711 0.00000 0.00000 -0.00000 0.00000 2.01711 A67 2.11502 -0.00000 -0.00000 0.00000 -0.00000 2.11502 A68 2.15101 -0.00000 -0.00000 0.00000 0.00000 2.15101 A69 2.11165 0.00000 0.00000 -0.00000 -0.00000 2.11165 A70 2.09655 -0.00000 0.00000 -0.00000 -0.00000 2.09655 A71 2.07498 -0.00000 -0.00000 0.00000 0.00000 2.07498 A72 2.11008 0.00000 0.00000 -0.00000 -0.00000 2.11008 A73 2.07127 -0.00000 -0.00000 -0.00000 -0.00000 2.07127 A74 2.10183 -0.00000 -0.00000 0.00000 0.00000 2.10183 A75 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.08829 -0.00000 -0.00000 -0.00000 -0.00000 2.08829 A78 2.09458 0.00000 -0.00000 -0.00000 -0.00000 2.09458 A79 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A80 2.08752 -0.00000 -0.00000 -0.00000 -0.00000 2.08752 A81 2.08666 -0.00000 -0.00000 0.00000 0.00000 2.08666 A82 2.09714 0.00000 0.00000 -0.00000 -0.00000 2.09714 A83 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14198 -0.00000 -0.00000 -0.00000 -0.00000 3.14198 D1 0.00760 0.00000 0.00000 -0.00000 0.00000 0.00760 D2 -3.12645 0.00000 0.00000 -0.00000 0.00000 -3.12644 D3 -0.00673 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D4 -3.13876 -0.00000 -0.00000 -0.00001 -0.00001 -3.13877 D5 -2.86610 0.00000 0.00000 -0.00000 -0.00000 -2.86610 D6 -0.79098 0.00000 0.00000 -0.00000 -0.00000 -0.79098 D7 1.33402 0.00000 0.00000 -0.00000 -0.00000 1.33402 D8 3.00407 -0.00000 -0.00000 0.00001 0.00000 3.00407 D9 0.01699 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.041394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749514 -1.472885 2.591675 2 9 0 -3.556763 -1.012195 1.734253 3 9 0 -6.955558 -0.992659 -1.493817 4 8 0 -0.810241 0.377277 -1.214063 5 7 0 -2.235623 1.998450 0.849173 6 7 0 1.595687 -1.030316 0.201473 7 7 0 -2.017956 2.782750 -0.241244 8 7 0 -3.912005 3.418901 0.836699 9 7 0 8.778239 0.623476 -1.724945 10 6 0 -1.520869 -0.153328 -0.117480 11 6 0 -0.845207 -1.510787 0.243377 12 6 0 -1.409804 0.829740 1.070458 13 6 0 -2.986925 -0.390485 -0.483531 14 6 0 -0.756616 -2.417723 -0.979172 15 6 0 0.511450 -1.321218 0.856848 16 6 0 -3.938727 -0.807454 0.446718 17 6 0 -3.444468 -0.186708 -1.787147 18 6 0 2.682266 -0.902060 1.038027 19 6 0 -5.273559 -1.016219 0.142518 20 6 0 -4.773410 -0.384871 -2.146451 21 6 0 -3.372115 2.383651 1.460539 22 6 0 2.406598 -1.104591 2.371485 23 6 0 -5.667458 -0.797260 -1.169856 24 6 0 3.989623 -0.576473 0.465084 25 6 0 -3.052092 3.614797 -0.192055 26 6 0 5.137310 -0.464441 1.265925 27 6 0 4.112182 -0.368989 -0.917639 28 6 0 6.366375 -0.156474 0.710271 29 6 0 5.337356 -0.060750 -1.484604 30 6 0 6.477962 0.048464 -0.674595 31 6 0 7.741147 0.364465 -1.251637 32 1 0 -1.489422 -1.977490 0.997844 33 1 0 -0.366619 1.145282 1.165279 34 1 0 -1.728073 0.376287 2.010278 35 1 0 -0.107649 -1.970325 -1.733183 36 1 0 -1.745558 -2.573587 -1.417926 37 1 0 -0.345416 -3.391311 -0.703475 38 1 0 -1.053966 1.317876 -1.280984 39 1 0 -2.721825 0.130864 -2.531352 40 1 0 -5.976840 -1.334797 0.901646 41 1 0 -5.117794 -0.224599 -3.161385 42 1 0 -3.750049 1.889248 2.345124 43 1 0 3.078938 -1.066102 3.216771 44 1 0 -3.177400 4.395986 -0.928558 45 1 0 5.071061 -0.621942 2.338277 46 1 0 3.225960 -0.453545 -1.537155 47 1 0 7.247376 -0.072977 1.337889 48 1 0 5.422562 0.097866 -2.554599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414910 0.000000 3 F 8.734415 4.687497 0.000000 4 O 4.509942 4.262227 6.302374 0.000000 5 N 4.898728 3.404814 6.059218 2.986111 0.000000 6 N 2.573896 5.375638 8.717753 3.126267 4.926650 7 N 5.813326 4.546660 6.340549 2.862036 1.360704 8 N 6.981353 4.535021 5.844346 4.803961 2.197292 9 N 9.353522 12.914865 15.818271 9.605236 11.393937 10 C 3.772982 2.882955 5.668741 1.410329 2.464841 11 C 2.838852 3.134301 6.373593 2.385401 3.822956 12 C 3.504118 2.905647 6.375895 2.404835 1.448043 13 C 4.958776 2.372721 4.139244 2.420968 2.836824 14 C 3.988997 4.144757 6.381423 2.805366 5.003289 15 C 1.757641 4.173211 7.835164 2.986708 4.308906 16 C 5.198389 1.358515 3.591831 3.734863 3.306906 17 C 6.198212 3.618604 3.614326 2.754208 3.631310 18 C 2.544640 6.278721 9.965244 4.348128 5.712640 19 C 6.518000 2.341159 2.346757 4.868609 4.337816 20 C 7.357738 4.115049 2.357353 4.142092 4.592858 21 C 5.756750 3.411859 5.741843 4.212153 1.346759 22 C 1.711739 5.998022 10.129316 5.039855 5.787617 23 C 7.468810 3.596538 1.342510 4.997405 4.865179 24 C 3.977970 7.664762 11.126881 5.173767 6.747699 25 C 6.934398 5.037302 6.177402 4.068407 2.088865 26 C 4.693328 8.723891 12.415018 6.498630 7.784579 27 C 4.984116 8.139961 11.100262 4.987487 7.001502 28 C 6.068092 10.012465 13.528899 7.449280 8.868899 29 C 6.297497 9.506400 12.328191 6.169118 8.187603 30 C 6.767432 10.374163 13.498686 7.315535 9.058194 31 C 8.187175 11.766627 14.761219 8.551480 10.325660 32 H 2.794237 2.397497 6.087439 3.301325 4.048089 33 H 3.183577 3.893001 7.419953 2.539271 2.078701 34 H 3.145776 2.312613 6.440442 3.352430 2.058442 35 H 4.436956 4.983725 6.921487 2.504866 5.191148 36 H 4.849107 3.956595 5.445107 3.102254 5.126737 37 H 3.967019 4.681395 7.076168 3.831320 5.918879 38 H 5.102782 4.559044 6.341346 0.973965 2.529242 39 H 6.392779 4.494340 4.501476 2.334550 3.892586 40 H 6.936794 2.579551 2.610208 5.839621 5.010988 41 H 8.311512 5.198500 2.597706 4.765431 5.416035 42 H 5.622349 2.971346 5.772187 4.857606 2.131497 43 H 2.445901 6.799506 11.085402 6.069707 6.575831 44 H 7.890269 6.040107 6.605414 4.672791 3.129768 45 H 4.411811 8.657741 12.627824 6.943145 7.903893 46 H 4.921288 7.551128 10.195874 4.133470 6.444823 47 H 6.764165 10.852127 14.511641 8.464064 9.718896 48 H 7.126625 10.012730 12.471262 6.381453 8.593352 6 7 8 9 10 6 N 0.000000 7 N 5.271991 0.000000 8 N 7.108707 2.270258 0.000000 9 N 7.618082 11.109531 13.244573 0.000000 10 C 3.253269 2.980430 4.403273 10.452703 0.000000 11 C 2.488085 4.477126 5.836018 10.051870 1.558663 12 C 3.639769 2.429950 3.608242 10.566600 1.545948 13 C 4.677493 3.326713 4.136449 11.873850 1.529561 14 C 2.975256 5.401892 6.878958 10.035862 2.540489 15 C 1.299888 4.944315 6.483525 8.876221 2.538425 16 C 5.544326 4.129432 4.244393 12.980174 2.567535 17 C 5.483561 3.639015 4.483701 12.249688 2.547378 18 C 1.377290 6.107900 7.886422 6.864558 4.422911 19 C 6.869513 5.017806 4.691056 14.269865 3.859386 20 C 6.818705 4.610440 4.910182 13.595647 3.840489 21 C 6.157879 2.211129 1.323783 12.683715 3.514757 22 C 2.317768 6.443171 7.921003 7.769477 4.746034 23 C 7.395142 5.195927 4.988376 14.526004 4.326239 24 C 2.450795 6.919125 8.862101 5.400644 5.557333 25 C 6.582840 1.328216 1.355050 12.298556 4.068043 26 C 3.741173 8.000853 9.856708 4.835828 6.807493 27 C 2.832404 6.926007 9.045076 4.838266 5.693683 28 C 4.876673 8.935403 10.883216 3.515066 7.930561 29 C 4.216990 7.983236 10.151212 3.516476 6.993772 30 C 5.076207 8.935588 11.027025 2.593290 8.020748 31 C 6.467119 10.104904 12.226475 1.169046 9.345553 32 H 3.324040 4.947178 5.917425 10.936338 2.138342 33 H 3.084281 2.717816 4.224580 9.604900 2.159665 34 H 4.037039 3.308239 3.924837 11.153277 2.202448 35 H 2.743695 5.335435 7.079631 9.256721 2.812324 36 H 4.020952 5.490822 6.759197 11.002990 2.756683 37 H 3.187649 6.413273 7.840388 10.020130 3.494225 38 H 3.838274 2.038674 4.131256 9.866689 1.932921 39 H 5.239998 3.573867 4.855048 11.538823 2.711059 40 H 7.610921 5.825217 5.183185 15.114436 4.721246 41 H 7.551743 5.213479 5.541994 13.995797 4.712569 42 H 6.457243 3.238486 2.154394 13.233505 3.899459 43 H 3.360556 7.262910 8.640213 7.730283 5.754008 44 H 7.314648 2.102199 2.147201 12.561981 4.908992 45 H 4.100113 8.276474 9.963866 5.639505 7.050098 46 H 2.452199 6.296956 8.460590 5.658890 4.963668 47 H 5.843760 9.823198 11.703683 3.494216 8.888570 48 H 4.849093 8.241452 10.472074 3.496449 7.363008 11 12 13 14 15 11 C 0.000000 12 C 2.545761 0.000000 13 C 2.523970 2.528071 0.000000 14 C 1.524797 3.895338 3.054445 0.000000 15 C 1.500934 2.891966 3.860247 2.486219 0.000000 16 C 3.178977 3.076509 1.394687 3.840828 4.498470 17 C 3.554205 3.652251 1.396527 3.585360 4.891535 18 C 3.666754 4.443559 5.892077 4.265235 2.218324 19 C 4.457025 4.381466 2.451974 4.860575 5.836919 20 C 4.733893 4.810159 2.440669 4.650770 6.150308 21 C 4.799312 2.533272 3.409342 5.987172 5.401164 22 C 3.907438 4.472050 6.144196 4.791361 2.435701 23 C 5.075476 5.078756 2.796743 5.174808 6.523877 24 C 4.929267 5.612283 7.043201 5.291772 3.578520 25 C 5.597460 3.470964 4.016403 6.502313 6.177643 26 C 6.158812 6.676662 8.310792 6.602586 4.722287 27 C 5.217985 5.990143 7.112400 5.282640 4.125629 28 C 7.352487 7.846739 9.432080 7.661884 5.971454 29 C 6.581232 7.269490 8.390740 6.553417 5.510041 30 C 7.543390 8.116185 9.476986 7.649442 6.310358 31 C 8.914994 9.452434 10.781997 8.945769 7.717238 32 H 1.096379 2.809298 2.637342 2.153928 2.110465 33 H 2.851956 1.093980 3.455887 4.176814 2.636239 34 H 2.731747 1.090952 2.896848 4.205596 3.037662 35 H 2.159156 4.170896 3.513937 1.090805 2.740965 36 H 2.167972 4.229353 2.679556 1.093072 3.440511 37 H 2.163952 4.700748 4.003860 1.092230 2.730222 38 H 3.220030 2.427793 2.700141 3.759550 3.739742 39 H 3.730393 3.896520 2.129708 3.573039 4.903316 40 H 5.176674 5.056831 3.427832 5.653402 6.488459 41 H 5.612636 5.724449 3.426226 5.347123 7.002654 42 H 4.941224 2.867766 3.712254 6.209798 5.539173 43 H 4.943453 5.324442 7.137463 5.843311 3.496615 44 H 6.457749 4.454051 4.810887 7.231141 7.034324 45 H 6.338839 6.761387 8.540919 6.942054 4.844963 46 H 4.567544 5.471451 6.301908 4.475517 3.721918 47 H 8.291873 8.708225 10.399966 8.656240 6.867475 48 H 7.049919 7.769035 8.674519 6.855100 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648018 6.784557 0.000000 19 C 1.384882 2.785187 8.006880 0.000000 20 C 2.756773 1.390846 8.123760 2.426547 0.000000 21 C 3.395885 4.142396 6.901445 4.112394 4.758017 22 C 6.637482 7.236830 1.376635 7.997557 8.513651 23 C 2.366839 2.386526 8.637339 1.387597 1.386768 24 C 7.931735 7.777543 1.464053 9.279222 9.145904 25 C 4.555267 4.141222 7.402564 5.147151 4.772835 26 C 9.119387 9.112920 2.504135 10.485834 10.482033 27 C 8.177460 7.608695 2.480615 9.467575 8.970171 28 C 10.329006 10.123767 3.773060 11.685443 11.502514 29 C 9.504383 8.787937 3.757788 10.777382 10.137587 30 C 10.511772 9.987377 4.271285 11.827911 11.355505 31 C 11.860744 11.211983 5.695518 13.161783 12.568863 32 H 2.769805 3.845164 4.308265 3.996914 4.817427 33 H 4.133941 4.468129 3.674711 5.458589 5.720903 34 H 2.955157 4.205165 4.693670 4.242413 5.208822 35 H 4.558661 3.783988 4.074852 5.578100 4.945076 36 H 3.377294 2.952933 5.332104 4.160189 3.806456 37 H 4.572870 4.587805 4.289062 5.535645 5.543283 38 H 3.977917 2.869578 4.925988 5.027855 4.181225 39 H 3.351148 1.084854 6.558323 3.869978 2.150147 40 H 2.153824 3.867896 8.670985 1.082761 3.411964 41 H 3.840355 2.165637 8.884534 3.400985 1.083687 42 H 3.303293 4.634505 7.132642 3.951492 5.137425 43 H 7.549021 8.268456 2.220627 8.900434 9.533498 44 H 5.435695 4.670073 8.140788 5.901953 5.185278 45 H 9.208077 9.472212 2.734128 10.582437 10.820471 46 H 7.442697 6.680443 2.669893 8.682150 8.022835 47 H 11.245557 11.139763 4.649465 12.613185 12.519473 48 H 9.872246 8.904729 4.627746 11.087048 10.215550 21 22 23 24 25 21 C 0.000000 22 C 6.811106 0.000000 23 C 4.722900 8.821901 0.000000 24 C 7.996777 2.533622 9.796989 0.000000 25 C 2.085475 7.657784 5.221349 8.220968 0.000000 26 C 8.975512 3.014771 11.080922 1.403953 9.264567 27 C 8.321506 3.777362 9.792262 1.403565 8.229450 28 C 10.092240 4.397544 12.196665 2.425998 10.185489 29 C 9.513351 4.954631 11.033923 2.425622 9.250036 30 C 10.345816 5.213842 12.184899 2.807356 10.186928 31 C 11.616264 6.613815 13.459086 4.231599 11.321721 32 H 4.772648 4.222299 4.852613 5.680371 5.927181 33 H 3.264007 3.769296 6.109438 4.736196 3.892637 34 H 2.652281 4.406697 5.197039 5.998952 4.134155 35 H 6.309810 4.890730 5.710070 4.854157 6.499108 36 H 5.958646 5.810162 4.312560 6.358183 6.442507 37 H 6.869792 4.717843 5.938918 5.299189 7.528160 38 H 3.745082 5.584297 5.076462 5.663489 3.233283 39 H 4.629592 7.201728 3.375180 7.383935 4.209416 40 H 4.574256 8.514426 2.162356 10.004800 5.852249 41 H 5.586820 9.381019 2.143888 9.809186 5.274942 42 H 1.081554 6.846026 4.821708 8.337677 3.146735 43 H 7.523378 1.080755 9.788474 2.939534 8.433293 44 H 3.129727 8.504567 5.764410 8.833675 1.080923 45 H 9.005067 2.708028 11.298386 2.163429 9.504638 46 H 7.782702 4.046317 8.907634 2.146451 7.600963 47 H 10.900626 5.056252 13.175975 3.410023 11.046241 48 H 9.934410 5.899852 11.211928 3.409771 9.474713 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802556 6.134682 8.069222 7.512746 8.389324 33 H 5.735379 5.166355 6.872758 6.404040 7.171919 34 H 6.956607 6.575463 8.215470 7.894650 8.640314 35 H 6.226712 4.586542 7.153567 5.775496 6.968960 36 H 7.682801 6.278826 8.727836 7.515748 8.663370 37 H 6.519616 5.389849 7.583600 6.633001 7.641425 38 H 6.927864 5.446707 7.823060 6.541489 7.662184 39 H 8.748698 7.039714 9.653293 8.129133 9.385650 40 H 11.154128 10.297133 12.400808 11.633075 12.630125 41 H 11.172545 9.499879 12.119427 10.590024 11.862557 42 H 9.256872 8.806812 10.449869 10.052375 10.822172 43 H 2.899085 4.318207 4.232872 5.311696 5.285674 44 H 9.877951 8.708795 10.700201 9.626669 10.592047 45 H 1.085879 3.403590 2.131878 3.873018 3.392081 46 H 3.392733 1.084591 3.873161 2.148265 3.401697 47 H 2.147277 3.873561 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496294 3.322714 0.000000 34 H 10.015306 2.573372 1.777339 0.000000 35 H 8.202849 3.060696 4.263233 4.705939 0.000000 36 H 9.932642 2.501377 4.733330 4.522681 1.773713 37 H 8.933020 2.490407 4.906462 4.844687 1.770885 38 H 8.846687 4.030152 2.546848 3.489042 3.451415 39 H 10.543530 4.291760 4.499013 4.655553 3.447605 40 H 13.989542 4.534229 6.139616 4.712632 6.464799 41 H 13.013320 5.791105 6.570408 6.212678 5.494440 42 H 12.137102 4.677313 3.659662 2.547461 6.692979 43 H 6.614332 5.159862 4.579378 5.161731 5.956006 44 H 11.643548 6.868879 4.780347 5.186066 7.113417 45 H 4.581467 6.831852 5.836726 6.879845 6.724133 46 H 4.597562 5.566279 4.771375 6.149418 3.667697 47 H 2.672229 8.948433 7.712773 9.011806 8.193157 48 H 2.672943 8.043786 6.960545 8.488063 5.961156 36 37 38 39 40 36 H 0.000000 37 H 1.771866 0.000000 38 H 3.954812 4.797083 0.000000 39 H 3.083322 4.625384 2.398786 0.000000 40 H 4.981843 6.206335 6.002936 4.952652 0.000000 41 H 4.464232 6.232574 4.736015 2.502791 4.298688 42 H 6.172149 6.983537 4.554557 5.284806 4.175727 43 H 6.857747 5.700976 6.556985 8.253636 9.350889 44 H 7.131942 8.289318 3.756053 4.579057 6.635389 45 H 8.023981 6.801462 7.374137 9.220037 11.163700 46 H 5.405996 4.698959 4.639108 6.058557 9.561166 47 H 9.732442 8.533991 8.815058 10.695679 13.291441 48 H 7.733734 6.990750 6.712372 8.144487 11.997689 41 42 43 44 45 41 H 0.000000 42 H 6.054809 0.000000 43 H 10.419953 7.491924 0.000000 44 H 5.486388 4.162770 9.282237 0.000000 45 H 11.585203 9.171593 2.222068 10.192591 0.000000 46 H 8.503457 8.320185 4.795482 8.055518 4.295547 47 H 13.159175 11.216426 4.678929 11.566520 2.457333 48 H 10.562731 10.552400 6.336885 9.750754 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482803 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933898 0.0607892 0.0595261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2920514840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2562. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1460 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2698 1959. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 4 cycles NFock= 4 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 -0.000000880 -0.000005010 -0.000002195 2 9 -0.000000649 -0.000003226 -0.000002967 3 9 0.000000486 0.000002484 -0.000004172 4 8 0.000000369 0.000002136 0.000000564 5 7 -0.000000510 -0.000001657 0.000002949 6 7 -0.000000035 -0.000000495 -0.000001044 7 7 0.000000469 0.000000649 0.000004749 8 7 -0.000000246 -0.000001268 0.000005243 9 7 0.000000598 0.000003273 0.000004618 10 6 0.000000094 0.000000094 -0.000000564 11 6 -0.000000098 -0.000000426 -0.000002826 12 6 -0.000000460 -0.000002070 0.000001094 13 6 0.000000117 0.000000824 -0.000001580 14 6 0.000000423 0.000001712 -0.000004435 15 6 -0.000000341 -0.000001199 -0.000001917 16 6 -0.000000136 -0.000000958 -0.000002612 17 6 0.000000704 0.000003135 -0.000001350 18 6 -0.000000359 -0.000002017 -0.000000438 19 6 -0.000000071 -0.000000416 -0.000003610 20 6 0.000000698 0.000003720 -0.000002251 21 6 -0.000000627 -0.000002901 0.000003068 22 6 -0.000000931 -0.000004084 -0.000000845 23 6 0.000000589 0.000001989 -0.000003304 24 6 -0.000000195 -0.000000801 0.000000652 25 6 -0.000000429 -0.000000300 0.000005373 26 6 -0.000000458 -0.000002185 0.000001281 27 6 0.000000334 0.000001671 0.000001104 28 6 -0.000000310 -0.000001204 0.000002314 29 6 0.000000575 0.000002787 0.000002104 30 6 0.000000232 0.000001321 0.000002701 31 6 0.000000478 0.000002404 0.000003732 32 1 -0.000000364 -0.000001917 -0.000003933 33 1 -0.000000464 -0.000002143 0.000002115 34 1 -0.000000753 -0.000003700 0.000000284 35 1 0.000000678 0.000003098 -0.000003396 36 1 0.000000579 0.000002479 -0.000005077 37 1 0.000000336 0.000001232 -0.000006042 38 1 0.000000465 0.000002238 0.000002258 39 1 0.000000932 0.000004469 -0.000000568 40 1 -0.000000302 -0.000001807 -0.000004409 41 1 0.000001188 0.000005567 -0.000002082 42 1 -0.000000922 -0.000004386 0.000002218 43 1 -0.000001191 -0.000005749 -0.000000568 44 1 0.000000237 0.000001569 0.000007003 45 1 -0.000000853 -0.000004136 0.000000977 46 1 0.000000576 0.000002806 0.000000587 47 1 -0.000000503 -0.000002294 0.000002788 48 1 0.000000931 0.000004691 0.000002407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007003 RMS 0.000002396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000051 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 28 DE= 1.03D-10 DEPred=-1.04D-11 R=-9.87D+00 Trust test=-9.87D+00 RLast= 1.10D-04 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 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00100 0.00269 0.00284 0.00486 0.00512 Eigenvalues --- 0.00705 0.00994 0.01309 0.01510 0.01563 Eigenvalues --- 0.01586 0.01802 0.01880 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02154 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02236 Eigenvalues --- 0.02245 0.02258 0.02269 0.02277 0.02370 Eigenvalues --- 0.02418 0.02461 0.02859 0.03140 0.03945 Eigenvalues --- 0.04814 0.04905 0.05161 0.05490 0.05635 Eigenvalues --- 0.05680 0.05816 0.05966 0.06230 0.06552 Eigenvalues --- 0.07287 0.08317 0.08404 0.09415 0.12067 Eigenvalues --- 0.14544 0.15760 0.15928 0.15988 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16019 0.16071 0.16200 0.16347 0.17129 Eigenvalues --- 0.17910 0.19131 0.19981 0.21027 0.22019 Eigenvalues --- 0.22458 0.22893 0.23451 0.23834 0.24169 Eigenvalues --- 0.24245 0.24421 0.24733 0.24960 0.24995 Eigenvalues --- 0.25070 0.25468 0.26106 0.26413 0.26973 Eigenvalues --- 0.27786 0.28283 0.29826 0.31484 0.32154 Eigenvalues --- 0.32847 0.33447 0.33701 0.34134 0.34377 Eigenvalues --- 0.34471 0.34557 0.34625 0.34893 0.35346 Eigenvalues --- 0.35369 0.35390 0.35451 0.35526 0.35599 Eigenvalues --- 0.35682 0.35848 0.35969 0.36436 0.36648 Eigenvalues --- 0.37458 0.40850 0.41473 0.41962 0.42282 Eigenvalues --- 0.43145 0.43341 0.44921 0.45410 0.46112 Eigenvalues --- 0.46447 0.46748 0.47051 0.47358 0.47461 Eigenvalues --- 0.47938 0.48723 0.50127 0.51039 0.51421 Eigenvalues --- 0.52354 0.53025 0.54373 0.55425 0.59454 Eigenvalues --- 0.63149 0.64514 1.22493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.86387795D-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= 1.00396688D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 -0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 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2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.842738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472902 2.591660 2 9 0 -3.556751 -1.012207 1.734253 3 9 0 -6.955568 -0.992642 -1.493794 4 8 0 -0.810248 0.377286 -1.214069 5 7 0 -2.235621 1.998446 0.849181 6 7 0 1.595689 -1.030317 0.201463 7 7 0 -2.017953 2.782756 -0.241228 8 7 0 -3.912016 3.418882 0.836706 9 7 0 8.778252 0.623463 -1.724930 10 6 0 -1.520869 -0.153326 -0.117485 11 6 0 -0.845205 -1.510787 0.243359 12 6 0 -1.409799 0.829736 1.070457 13 6 0 -2.986927 -0.390480 -0.483529 14 6 0 -0.756611 -2.417711 -0.979198 15 6 0 0.511451 -1.321221 0.856834 16 6 0 -3.938724 -0.807456 0.446722 17 6 0 -3.444479 -0.186691 -1.787141 18 6 0 2.682266 -0.902063 1.038020 19 6 0 -5.273558 -1.016217 0.142530 20 6 0 -4.773423 -0.384849 -2.146438 21 6 0 -3.372121 2.383631 1.460541 22 6 0 2.406594 -1.104599 2.371477 23 6 0 -5.667466 -0.797246 -1.169840 24 6 0 3.989625 -0.576475 0.465083 25 6 0 -3.052100 3.614790 -0.192043 26 6 0 5.137297 -0.464377 1.265937 27 6 0 4.112202 -0.369055 -0.917649 28 6 0 6.366364 -0.156414 0.710287 29 6 0 5.337379 -0.060820 -1.484610 30 6 0 6.477970 0.048457 -0.674587 31 6 0 7.741158 0.364455 -1.251625 32 1 0 -1.489420 -1.977498 0.997822 33 1 0 -0.366614 1.145280 1.165273 34 1 0 -1.728062 0.376279 2.010276 35 1 0 -0.107645 -1.970304 -1.733205 36 1 0 -1.745553 -2.573572 -1.417955 37 1 0 -0.345410 -3.391300 -0.703510 38 1 0 -1.053969 1.317887 -1.280980 39 1 0 -2.721841 0.130888 -2.531348 40 1 0 -5.976834 -1.334802 0.901659 41 1 0 -5.117815 -0.224568 -3.161368 42 1 0 -3.750058 1.889218 2.345119 43 1 0 3.078932 -1.066119 3.216765 44 1 0 -3.177410 4.395982 -0.928541 45 1 0 5.071033 -0.621820 2.338296 46 1 0 3.225992 -0.453660 -1.537175 47 1 0 7.247353 -0.072866 1.337915 48 1 0 5.422599 0.097745 -2.554611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414894 0.000000 3 F 8.734406 4.687497 0.000000 4 O 4.509947 4.262227 6.302374 0.000000 5 N 4.898725 3.404815 6.059211 2.986109 0.000000 6 N 2.573896 5.375632 8.717758 3.126277 4.926650 7 N 5.813325 4.546666 6.340551 2.862037 1.360704 8 N 6.981351 4.535014 5.844312 4.803951 2.197293 9 N 9.353522 12.914862 15.818290 9.605254 11.393947 10 C 3.772981 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134299 6.373595 2.385401 3.822956 12 C 3.504116 2.905647 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836820 14 C 3.988997 4.144761 6.381434 2.805361 5.003287 15 C 1.757641 4.173203 7.835163 2.986713 4.308904 16 C 5.198378 1.358515 3.591830 3.734863 3.306904 17 C 6.198210 3.618604 3.614326 2.754208 3.631302 18 C 2.544640 6.278711 9.965246 4.348136 5.712638 19 C 6.517988 2.341159 2.346757 4.868609 4.337811 20 C 7.357734 4.115049 2.357353 4.142092 4.592850 21 C 5.756747 3.411850 5.741812 4.212143 1.346759 22 C 1.711739 5.998006 10.129310 5.039860 5.787610 23 C 7.468802 3.596538 1.342510 4.997404 4.865172 24 C 3.977970 7.664753 11.126888 5.173778 6.747698 25 C 6.934397 5.037300 6.177382 4.068398 2.088864 26 C 4.693328 8.723870 12.415014 6.498624 7.784543 27 C 4.984116 8.139968 11.100286 4.987525 7.001544 28 C 6.068092 10.012448 13.528900 7.449278 8.868871 29 C 6.297498 9.506407 12.328217 6.169152 8.187642 30 C 6.767432 10.374158 13.498701 7.315551 9.058201 31 C 8.187175 11.766623 14.761237 8.551497 10.325668 32 H 2.794236 2.397494 6.087435 3.301325 4.048091 33 H 3.183582 3.893002 7.419951 2.539270 2.078700 34 H 3.145767 2.312614 6.440440 3.352430 2.058442 35 H 4.436957 4.983728 6.921502 2.504862 5.191144 36 H 4.849107 3.956604 5.445122 3.102246 5.126736 37 H 3.967021 4.681398 7.076178 3.831317 5.918877 38 H 5.102783 4.559045 6.341349 0.973965 2.529239 39 H 6.392781 4.494340 4.501476 2.334551 3.892578 40 H 6.936779 2.579551 2.610208 5.839620 5.010985 41 H 8.311509 5.198500 2.597706 4.765431 5.416025 42 H 5.622345 2.971328 5.772146 4.857596 2.131497 43 H 2.445900 6.799488 11.085394 6.069714 6.575826 44 H 7.890269 6.040107 6.605396 4.672783 3.129768 45 H 4.411811 8.657709 12.627809 6.943124 7.903825 46 H 4.921289 7.551147 10.195908 4.133533 6.444900 47 H 6.764165 10.852102 14.511635 8.464053 9.718848 48 H 7.126625 10.012746 12.471299 6.381502 8.593416 6 7 8 9 10 6 N 0.000000 7 N 5.271993 0.000000 8 N 7.108708 2.270259 0.000000 9 N 7.618083 11.109543 13.244593 0.000000 10 C 3.253272 2.980433 4.403264 10.452712 0.000000 11 C 2.488086 4.477127 5.836011 10.051871 1.558663 12 C 3.639768 2.429950 3.608241 10.566604 1.545948 13 C 4.677497 3.326717 4.136430 11.873862 1.529561 14 C 2.975254 5.401892 6.878947 10.035859 2.540488 15 C 1.299888 4.944315 6.483521 8.876222 2.538425 16 C 5.544325 4.129437 4.244376 12.980180 2.567535 17 C 5.483571 3.639016 4.483672 12.249710 2.547378 18 C 1.377290 6.107898 7.886422 6.864559 4.422912 19 C 6.869514 5.017811 4.691032 14.269875 3.859386 20 C 6.818714 4.610441 4.910146 13.595671 3.840489 21 C 6.157878 2.211129 1.323783 12.683729 3.514747 22 C 2.317768 6.443164 7.921000 7.769477 4.746032 23 C 7.395148 5.195929 4.988343 14.526021 4.326239 24 C 2.450795 6.919125 8.862105 5.400645 5.557336 25 C 6.582842 1.328216 1.355050 12.298577 4.068036 26 C 3.741174 8.000814 9.856673 4.835828 6.807480 27 C 2.832404 6.926056 9.045126 4.838266 5.693707 28 C 4.876674 8.935372 10.883190 3.515067 7.930553 29 C 4.216990 7.983284 10.151263 3.516476 6.993794 30 C 5.076208 8.935597 11.027039 2.593290 8.020755 31 C 6.467120 10.104915 12.226492 1.169046 9.345561 32 H 3.324040 4.947182 5.917419 10.936337 2.138342 33 H 3.084281 2.717810 4.224583 9.604902 2.159665 34 H 4.037034 3.308238 3.924838 11.153274 2.202448 35 H 2.743694 5.335433 7.079619 9.256720 2.812323 36 H 4.020951 5.490823 6.759183 11.002988 2.756682 37 H 3.187645 6.413273 7.840378 10.020122 3.494225 38 H 3.838279 2.038673 4.131248 9.866706 1.932921 39 H 5.240011 3.573865 4.855019 11.538851 2.711059 40 H 7.610919 5.825222 5.183165 15.114441 4.721246 41 H 7.551754 5.213478 5.541955 13.995827 4.712569 42 H 6.457241 3.238486 2.154394 13.233517 3.899447 43 H 3.360556 7.262905 8.640213 7.730283 5.754007 44 H 7.314651 2.102199 2.147200 12.562006 4.908986 45 H 4.100115 8.276400 9.963795 5.639504 7.050073 46 H 2.452199 6.297049 8.460677 5.658890 4.963709 47 H 5.843761 9.823144 11.703634 3.494216 8.888554 48 H 4.849093 8.241531 10.472155 3.496450 7.363041 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054450 0.000000 15 C 1.500934 2.891963 3.860246 2.486219 0.000000 16 C 3.178976 3.076508 1.394687 3.840835 4.498466 17 C 3.554207 3.652248 1.396527 3.585367 4.891538 18 C 3.666754 4.443554 5.892078 4.265235 2.218324 19 C 4.457025 4.381464 2.451974 4.860583 5.836916 20 C 4.733895 4.810156 2.440669 4.650780 6.150311 21 C 4.799304 2.533271 3.409322 5.987161 5.401159 22 C 3.907438 4.472042 6.144192 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174818 6.523877 24 C 4.929267 5.612279 7.043205 5.291772 3.578521 25 C 5.597454 3.470963 4.016391 6.502303 6.177640 26 C 6.158812 6.676631 8.310783 6.602598 4.722288 27 C 5.217986 5.990172 7.112422 5.282624 4.125630 28 C 7.352488 7.846714 9.432075 7.661893 5.971454 29 C 6.581233 7.269516 8.390763 6.553403 5.510041 30 C 7.543392 8.116186 9.476995 7.649440 6.310358 31 C 8.914995 9.452436 10.782008 8.945766 7.717238 32 H 1.096379 2.809303 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176812 2.636240 34 H 2.731748 1.090952 2.896848 4.205598 3.037656 35 H 2.159156 4.170893 3.513943 1.090805 2.740965 36 H 2.167972 4.229354 2.679562 1.093072 3.440511 37 H 2.163952 4.700748 4.003864 1.092230 2.730222 38 H 3.220029 2.427790 2.700143 3.759546 3.739743 39 H 3.730396 3.896517 2.129708 3.573045 4.903323 40 H 5.176673 5.056830 3.427832 5.653410 6.488454 41 H 5.612639 5.724446 3.426226 5.347134 7.002658 42 H 4.941214 2.867765 3.712229 6.209786 5.539166 43 H 4.943453 5.324435 7.137459 5.843312 3.496614 44 H 6.457744 4.454049 4.810878 7.231131 7.034321 45 H 6.338840 6.761332 8.540898 6.942077 4.844965 46 H 4.567545 5.471509 6.301946 4.475485 3.721918 47 H 8.291874 8.708186 10.399954 8.656255 6.867475 48 H 7.049920 7.769079 8.674553 6.855077 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006876 0.000000 20 C 2.756773 1.390846 8.123767 2.426547 0.000000 21 C 3.395865 4.142369 6.901443 4.112369 4.757985 22 C 6.637472 7.236830 1.376635 7.997547 8.513650 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931733 7.777554 1.464053 9.279222 9.145915 25 C 4.555258 4.141201 7.402565 5.147139 4.772811 26 C 9.119373 9.112918 2.504135 10.485822 10.482032 27 C 8.177475 7.608726 2.480616 9.467591 8.970201 28 C 10.328996 10.123770 3.773060 11.685435 11.502518 29 C 9.504398 8.787969 3.757789 10.777400 10.137620 30 C 10.511775 9.987395 4.271285 11.827917 11.355525 31 C 11.860750 11.212003 5.695518 13.161791 12.568885 32 H 2.769801 3.845161 4.308265 3.996909 4.817424 33 H 4.133940 4.468126 3.674708 5.458587 5.720900 34 H 2.955157 4.205163 4.693659 4.242412 5.208820 35 H 4.558669 3.783999 4.074853 5.578111 4.945090 36 H 3.377304 2.952939 5.332104 4.160202 3.806467 37 H 4.572875 4.587811 4.289062 5.535652 5.543292 38 H 3.977920 2.869581 4.925991 5.027858 4.181228 39 H 3.351148 1.084854 6.558334 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884544 3.400985 1.083687 42 H 3.303264 4.634474 7.132639 3.951456 5.137387 43 H 7.549009 8.268456 2.220628 8.900422 9.533497 44 H 5.435689 4.670055 8.140790 5.901943 5.185256 45 H 9.208052 9.472197 2.734129 10.582415 10.820458 46 H 7.442726 6.680490 2.669894 8.682179 8.022879 47 H 11.245540 11.139758 4.649465 12.613171 12.519469 48 H 9.872271 8.904773 4.627747 11.087076 10.215594 21 22 23 24 25 21 C 0.000000 22 C 6.811101 0.000000 23 C 4.722869 8.821895 0.000000 24 C 7.996778 2.533622 9.796995 0.000000 25 C 2.085474 7.657780 5.221330 8.220973 0.000000 26 C 8.975479 3.014771 11.080916 1.403953 9.264530 27 C 8.321548 3.777363 9.792285 1.403565 8.229504 28 C 10.092215 4.397544 12.196664 2.425998 10.185462 29 C 9.513393 4.954632 11.033948 2.425622 9.250091 30 C 10.345825 5.213842 12.184912 2.807356 10.186943 31 C 11.616277 6.613816 13.459102 4.231600 11.321740 32 H 4.772643 4.222299 4.852609 5.680371 5.927177 33 H 3.264011 3.769292 6.109435 4.736192 3.892637 34 H 2.652282 4.406682 5.197038 5.998942 4.134155 35 H 6.309799 4.890731 5.710083 4.854157 6.499097 36 H 5.958634 5.810163 4.312574 6.358183 6.442495 37 H 6.869783 4.717846 5.938927 5.299187 7.528151 38 H 3.745074 5.584297 5.076465 5.663495 3.233275 39 H 4.629568 7.201733 3.375180 7.383951 4.209393 40 H 4.574234 8.514413 2.162356 10.004797 5.852240 41 H 5.586787 9.381021 2.143888 9.809201 5.274915 42 H 1.081554 6.846020 4.821668 8.337677 3.146734 43 H 7.523376 1.080755 9.788466 2.939535 8.433293 44 H 3.129726 8.504564 5.764393 8.833680 1.080923 45 H 9.005001 2.708027 11.298369 2.163430 9.504565 46 H 7.782777 4.046318 8.907669 2.146451 7.601059 47 H 10.900580 5.056251 13.175967 3.410023 11.046190 48 H 9.934477 5.899853 11.211964 3.409771 9.474800 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802559 6.134679 8.069224 7.512743 8.389324 33 H 5.735343 5.166388 6.872730 6.404068 7.171920 34 H 6.956573 6.575481 8.215441 7.894666 8.640308 35 H 6.226723 4.586528 7.153576 5.775484 6.968959 36 H 7.682812 6.278813 8.727845 7.515736 8.663369 37 H 6.519638 5.389817 7.583616 6.632971 7.641419 38 H 6.927844 5.446752 7.823046 6.541531 7.662197 39 H 8.748700 7.039752 9.653301 8.129172 9.385674 40 H 11.154114 10.297145 12.400797 11.633088 12.630127 41 H 11.172549 9.499914 12.119436 10.590061 11.862581 42 H 9.256842 8.806848 10.449846 10.052411 10.822180 43 H 2.899084 4.318208 4.232872 5.311697 5.285675 44 H 9.877914 8.708855 10.700173 9.626730 10.592065 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496296 3.322722 0.000000 34 H 10.015302 2.573379 1.777340 0.000000 35 H 8.202848 3.060696 4.263227 4.705938 0.000000 36 H 9.932641 2.501376 4.733329 4.522686 1.773713 37 H 8.933012 2.490406 4.906461 4.844689 1.770885 38 H 8.846702 4.030151 2.546842 3.489039 3.451411 39 H 10.543556 4.291758 4.499011 4.655552 3.447617 40 H 13.989546 4.534224 6.139615 4.712631 6.464809 41 H 13.013348 5.791102 6.570404 6.212675 5.494456 42 H 12.137112 4.677305 3.659668 2.547463 6.692967 43 H 6.614332 5.159861 4.579377 5.161717 5.956007 44 H 11.643570 6.868875 4.780345 5.186066 7.113406 45 H 4.581467 6.831858 5.836662 6.879789 6.724153 46 H 4.597561 5.566274 4.771441 6.149460 3.667666 47 H 2.672229 8.948436 7.712728 9.011764 8.193171 48 H 2.672943 8.043781 6.960593 8.488094 5.961135 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954808 4.797080 0.000000 39 H 3.083324 4.625389 2.398788 0.000000 40 H 4.981857 6.206343 6.002939 4.952652 0.000000 41 H 4.464242 6.232584 4.736018 2.502791 4.298688 42 H 6.172135 6.983526 4.554548 5.284779 4.175693 43 H 6.857747 5.700977 6.556986 8.253641 9.350872 44 H 7.131930 8.289308 3.756047 4.579036 6.635382 45 H 8.024002 6.801504 7.374094 9.220026 11.163675 46 H 5.405969 4.698898 4.639190 6.058613 9.561189 47 H 9.732457 8.534019 8.815030 10.695679 13.291423 48 H 7.733713 6.990704 6.712437 8.144540 11.997711 41 42 43 44 45 41 H 0.000000 42 H 6.054770 0.000000 43 H 10.419954 7.491921 0.000000 44 H 5.486362 4.162769 9.282237 0.000000 45 H 11.585194 9.171532 2.222065 10.192516 0.000000 46 H 8.503505 8.320249 4.795485 8.055621 4.295547 47 H 13.159177 11.216384 4.678927 11.566465 2.457332 48 H 10.562781 10.552457 6.336887 9.750851 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933914 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925788908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3173 636. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3113 591. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 4 cycles NFock= 4 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 -0.000001002 -0.000004478 -0.000002157 2 9 -0.000000607 -0.000003299 -0.000002829 3 9 0.000000603 0.000002519 -0.000004141 4 8 0.000000439 0.000002114 0.000000607 5 7 -0.000000179 -0.000001551 0.000003212 6 7 -0.000000148 -0.000000287 -0.000000998 7 7 -0.000000457 0.000000026 0.000004257 8 7 -0.000000592 -0.000001996 0.000004443 9 7 0.000000587 0.000003272 0.000004624 10 6 0.000000080 0.000000132 -0.000000627 11 6 -0.000000041 -0.000000505 -0.000002832 12 6 -0.000000439 -0.000001994 0.000001239 13 6 0.000000145 0.000000721 -0.000001675 14 6 0.000000392 0.000001697 -0.000004465 15 6 -0.000000265 -0.000001799 -0.000002043 16 6 -0.000000149 -0.000000935 -0.000002840 17 6 0.000000669 0.000003113 -0.000001348 18 6 -0.000000373 -0.000001750 -0.000000368 19 6 -0.000000079 -0.000000411 -0.000003574 20 6 0.000000830 0.000003733 -0.000002231 21 6 -0.000000460 -0.000002695 0.000003453 22 6 -0.000000817 -0.000004451 -0.000000900 23 6 0.000000377 0.000001928 -0.000003372 24 6 -0.000000152 -0.000000782 0.000000638 25 6 0.000000327 0.000000898 0.000005980 26 6 -0.000000440 -0.000002211 0.000001260 27 6 0.000000327 0.000001726 0.000001058 28 6 -0.000000298 -0.000001190 0.000002275 29 6 0.000000521 0.000002751 0.000002151 30 6 0.000000261 0.000001330 0.000002736 31 6 0.000000480 0.000002401 0.000003737 32 1 -0.000000329 -0.000001888 -0.000003892 33 1 -0.000000492 -0.000002164 0.000002157 34 1 -0.000000750 -0.000003710 0.000000277 35 1 0.000000674 0.000003093 -0.000003366 36 1 0.000000572 0.000002487 -0.000005082 37 1 0.000000327 0.000001212 -0.000006043 38 1 0.000000457 0.000002267 0.000002181 39 1 0.000000917 0.000004472 -0.000000523 40 1 -0.000000322 -0.000001809 -0.000004400 41 1 0.000001158 0.000005560 -0.000002085 42 1 -0.000000938 -0.000004367 0.000002305 43 1 -0.000001154 -0.000005813 -0.000000574 44 1 0.000000228 0.000001577 0.000006983 45 1 -0.000000887 -0.000004172 0.000001017 46 1 0.000000566 0.000002817 0.000000607 47 1 -0.000000506 -0.000002298 0.000002777 48 1 0.000000941 0.000004707 0.000002394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006983 RMS 0.000002397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000056 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 29 DE= -8.91D-11 DEPred=-1.84D-11 R= 4.84D+00 Trust test= 4.84D+00 RLast= 1.31D-04 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 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00103 0.00264 0.00279 0.00486 0.00514 Eigenvalues --- 0.00704 0.00994 0.01311 0.01509 0.01565 Eigenvalues --- 0.01589 0.01802 0.01881 0.02030 0.02042 Eigenvalues --- 0.02116 0.02124 0.02131 0.02153 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02236 Eigenvalues --- 0.02245 0.02258 0.02269 0.02278 0.02372 Eigenvalues --- 0.02431 0.02460 0.02861 0.03133 0.03945 Eigenvalues --- 0.04817 0.04917 0.05192 0.05492 0.05635 Eigenvalues --- 0.05678 0.05824 0.05990 0.06219 0.06550 Eigenvalues --- 0.07279 0.08316 0.08404 0.09417 0.12058 Eigenvalues --- 0.14559 0.15761 0.15929 0.15983 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16019 0.16072 0.16199 0.16350 0.17141 Eigenvalues --- 0.17904 0.19130 0.20036 0.21025 0.22016 Eigenvalues --- 0.22458 0.22887 0.23448 0.23831 0.24148 Eigenvalues --- 0.24245 0.24423 0.24733 0.24961 0.24987 Eigenvalues --- 0.25071 0.25449 0.26107 0.26422 0.26968 Eigenvalues --- 0.27791 0.28272 0.29825 0.31480 0.32158 Eigenvalues --- 0.32878 0.33467 0.33734 0.34123 0.34378 Eigenvalues --- 0.34460 0.34549 0.34614 0.34896 0.35346 Eigenvalues --- 0.35369 0.35392 0.35450 0.35523 0.35597 Eigenvalues --- 0.35682 0.35847 0.35966 0.36463 0.36662 Eigenvalues --- 0.37453 0.40859 0.41472 0.41958 0.42285 Eigenvalues --- 0.43145 0.43350 0.44927 0.45409 0.46115 Eigenvalues --- 0.46390 0.46744 0.47049 0.47362 0.47468 Eigenvalues --- 0.47951 0.48732 0.50144 0.51091 0.51438 Eigenvalues --- 0.52355 0.53027 0.54374 0.55418 0.59435 Eigenvalues --- 0.63232 0.64451 1.22478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.06981975D-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= 1.02659227D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 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0.00200 D103 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D104 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13944 D105 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D106 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D107 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D108 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D109 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D111 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D112 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D113 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D114 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D120 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.839787D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749513 -1.472898 2.591667 2 9 0 -3.556755 -1.012207 1.734254 3 9 0 -6.955566 -0.992648 -1.493800 4 8 0 -0.810245 0.377279 -1.214067 5 7 0 -2.235619 1.998449 0.849176 6 7 0 1.595687 -1.030316 0.201468 7 7 0 -2.017948 2.782754 -0.241236 8 7 0 -3.912008 3.418892 0.836695 9 7 0 8.778244 0.623475 -1.724936 10 6 0 -1.520870 -0.153329 -0.117483 11 6 0 -0.845206 -1.510789 0.243367 12 6 0 -1.409800 0.829737 1.070457 13 6 0 -2.986927 -0.390484 -0.483529 14 6 0 -0.756613 -2.417718 -0.979187 15 6 0 0.511450 -1.321221 0.856841 16 6 0 -3.938725 -0.807458 0.446721 17 6 0 -3.444477 -0.186697 -1.787141 18 6 0 2.682265 -0.902063 1.038023 19 6 0 -5.273559 -1.016220 0.142527 20 6 0 -4.773420 -0.384857 -2.146441 21 6 0 -3.372118 2.383640 1.460534 22 6 0 2.406596 -1.104600 2.371480 23 6 0 -5.667464 -0.797252 -1.169844 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052087 3.614797 -0.192051 26 6 0 5.137302 -0.464404 1.265932 27 6 0 4.112192 -0.369025 -0.917644 28 6 0 6.366368 -0.156438 0.710281 29 6 0 5.337368 -0.060787 -1.484607 30 6 0 6.477965 0.048463 -0.674590 31 6 0 7.741151 0.364464 -1.251629 32 1 0 -1.489422 -1.977497 0.997832 33 1 0 -0.366615 1.145279 1.165275 34 1 0 -1.728068 0.376283 2.010276 35 1 0 -0.107647 -1.970315 -1.733195 36 1 0 -1.745555 -2.573580 -1.417943 37 1 0 -0.345414 -3.391307 -0.703494 38 1 0 -1.053965 1.317880 -1.280982 39 1 0 -2.721837 0.130880 -2.531348 40 1 0 -5.976836 -1.334803 0.901656 41 1 0 -5.117809 -0.224577 -3.161372 42 1 0 -3.750057 1.889232 2.345113 43 1 0 3.078936 -1.066119 3.216767 44 1 0 -3.177393 4.395989 -0.928551 45 1 0 5.071044 -0.621872 2.338288 46 1 0 3.225977 -0.453609 -1.537166 47 1 0 7.247362 -0.072912 1.337904 48 1 0 5.422581 0.097801 -2.554605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414899 0.000000 3 F 8.734410 4.687497 0.000000 4 O 4.509946 4.262227 6.302374 0.000000 5 N 4.898728 3.404822 6.059215 2.986110 0.000000 6 N 2.573896 5.375632 8.717756 3.126271 4.926647 7 N 5.813325 4.546671 6.340556 2.862037 1.360704 8 N 6.981354 4.535025 5.844324 4.803953 2.197293 9 N 9.353522 12.914862 15.818282 9.605245 11.393937 10 C 3.772982 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134298 6.373595 2.385401 3.822957 12 C 3.504118 2.905649 6.375893 2.404835 1.448043 13 C 4.958773 2.372721 4.139244 2.420968 2.836823 14 C 3.988997 4.144757 6.381431 2.805362 5.003289 15 C 1.757641 4.173204 7.835164 2.986711 4.308904 16 C 5.198382 1.358515 3.591830 3.734863 3.306909 17 C 6.198211 3.618604 3.614326 2.754207 3.631304 18 C 2.544640 6.278713 9.965246 4.348133 5.712637 19 C 6.517993 2.341159 2.346757 4.868609 4.337817 20 C 7.357736 4.115050 2.357353 4.142092 4.592853 21 C 5.756751 3.411861 5.741821 4.212145 1.346759 22 C 1.711739 5.998012 10.129314 5.039859 5.787615 23 C 7.468805 3.596538 1.342510 4.997405 4.865177 24 C 3.977970 7.664755 11.126885 5.173773 6.747695 25 C 6.934399 5.037312 6.177398 4.068402 2.088865 26 C 4.693328 8.723877 12.415015 6.498626 7.784555 27 C 4.984116 8.139963 11.100276 4.987507 7.001521 28 C 6.068092 10.012453 13.528900 7.449278 8.868879 29 C 6.297498 9.506402 12.328206 6.169136 8.187620 30 C 6.767432 10.374158 13.498695 7.315543 9.058193 31 C 8.187175 11.766622 14.761229 8.551489 10.325659 32 H 2.794237 2.397492 6.087437 3.301325 4.048092 33 H 3.183580 3.893003 7.419952 2.539271 2.078700 34 H 3.145773 2.312615 6.440439 3.352430 2.058442 35 H 4.436956 4.983725 6.921498 2.504862 5.191145 36 H 4.849107 3.956599 5.445118 3.102247 5.126737 37 H 3.967020 4.681394 7.076175 3.831317 5.918879 38 H 5.102782 4.559047 6.341350 0.973965 2.529239 39 H 6.392781 4.494340 4.501476 2.334550 3.892578 40 H 6.936784 2.579551 2.610208 5.839621 5.010991 41 H 8.311511 5.198500 2.597706 4.765431 5.416028 42 H 5.622351 2.971340 5.772155 4.857598 2.131497 43 H 2.445901 6.799496 11.085398 6.069713 6.575831 44 H 7.890270 6.040118 6.605415 4.672787 3.129768 45 H 4.411811 8.657721 12.627815 6.943133 7.903851 46 H 4.921289 7.551137 10.195894 4.133505 6.444862 47 H 6.764165 10.852111 14.511637 8.464057 9.718864 48 H 7.126625 10.012737 12.471283 6.381479 8.593383 6 7 8 9 10 6 N 0.000000 7 N 5.271987 0.000000 8 N 7.108704 2.270258 0.000000 9 N 7.618083 11.109528 13.244577 0.000000 10 C 3.253269 2.980433 4.403267 10.452707 0.000000 11 C 2.488086 4.477128 5.836014 10.051871 1.558663 12 C 3.639766 2.429950 3.608242 10.566599 1.545948 13 C 4.677495 3.326720 4.136436 11.873856 1.529561 14 C 2.975255 5.401893 6.878950 10.035861 2.540488 15 C 1.299888 4.944314 6.483522 8.876221 2.538425 16 C 5.544324 4.129442 4.244387 12.980176 2.567535 17 C 5.483567 3.639017 4.483678 12.249700 2.547378 18 C 1.377290 6.107896 7.886421 6.864559 4.422911 19 C 6.869513 5.017816 4.691045 14.269870 3.859386 20 C 6.818710 4.610443 4.910155 13.595661 3.840489 21 C 6.157876 2.211129 1.323783 12.683718 3.514750 22 C 2.317768 6.443167 7.921004 7.769477 4.746034 23 C 7.395146 5.195934 4.988355 14.526014 4.326239 24 C 2.450795 6.919119 8.862100 5.400644 5.557334 25 C 6.582837 1.328216 1.355050 12.298556 4.068041 26 C 3.741173 8.000824 9.856685 4.835828 6.807485 27 C 2.832405 6.926028 9.045099 4.838266 5.693696 28 C 4.876674 8.935378 10.883197 3.515067 7.930556 29 C 4.216990 7.983255 10.151234 3.516476 6.993784 30 C 5.076207 8.935585 11.027027 2.593290 8.020751 31 C 6.467119 10.104902 12.226478 1.169046 9.345557 32 H 3.324040 4.947183 5.917423 10.936338 2.138342 33 H 3.084277 2.717812 4.224582 9.604897 2.159665 34 H 4.037036 3.308239 3.924838 11.153273 2.202449 35 H 2.743695 5.335434 7.079622 9.256720 2.812323 36 H 4.020952 5.490824 6.759188 11.002989 2.756682 37 H 3.187648 6.413274 7.840381 10.020127 3.494225 38 H 3.838273 2.038673 4.131249 9.866693 1.932921 39 H 5.240007 3.573864 4.855022 11.538840 2.711059 40 H 7.610919 5.825228 5.183180 15.114438 4.721246 41 H 7.551750 5.213480 5.541963 13.995815 4.712569 42 H 6.457241 3.238486 2.154394 13.233510 3.899450 43 H 3.360556 7.262908 8.640218 7.730283 5.754009 44 H 7.314645 2.102199 2.147201 12.561981 4.908991 45 H 4.100114 8.276427 9.963824 5.639505 7.050083 46 H 2.452200 6.297002 8.460633 5.658890 4.963690 47 H 5.843761 9.823160 11.703651 3.494216 8.888560 48 H 4.849093 8.241488 10.472112 3.496450 7.363025 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524798 3.895338 3.054448 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076510 1.394687 3.840831 4.498467 17 C 3.554207 3.652248 1.396526 3.585367 4.891538 18 C 3.666754 4.443556 5.892077 4.265235 2.218324 19 C 4.457025 4.381466 2.451974 4.860580 5.836916 20 C 4.733895 4.810156 2.440669 4.650779 6.150311 21 C 4.799308 2.533271 3.409328 5.987165 5.401161 22 C 3.907438 4.472047 6.144195 4.791361 2.435700 23 C 5.075477 5.078754 2.796743 5.174815 6.523877 24 C 4.929267 5.612279 7.043203 5.291772 3.578521 25 C 5.597458 3.470964 4.016401 6.502309 6.177641 26 C 6.158812 6.676643 8.310786 6.602593 4.722288 27 C 5.217985 5.990157 7.112412 5.282632 4.125630 28 C 7.352488 7.846723 9.432077 7.661889 5.971454 29 C 6.581232 7.269502 8.390753 6.553410 5.510041 30 C 7.543391 8.116183 9.476991 7.649441 6.310358 31 C 8.914994 9.452432 10.782003 8.945768 7.717238 32 H 1.096379 2.809302 2.637340 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896847 4.205598 3.037659 35 H 2.159156 4.170894 3.513941 1.090805 2.740964 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427791 2.700144 3.759547 3.739742 39 H 3.730397 3.896516 2.129708 3.573046 4.903322 40 H 5.176673 5.056832 3.427832 5.653406 6.488455 41 H 5.612639 5.724446 3.426226 5.347133 7.002658 42 H 4.941218 2.867765 3.712235 6.209790 5.539170 43 H 4.943453 5.324441 7.137462 5.843311 3.496615 44 H 6.457748 4.454051 4.810888 7.231137 7.034322 45 H 6.338840 6.761354 8.540907 6.942067 4.844964 46 H 4.567544 5.471481 6.301929 4.475499 3.721918 47 H 8.291873 8.708201 10.399958 8.656249 6.867475 48 H 7.049920 7.769057 8.674538 6.855087 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648015 6.784561 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123765 2.426547 0.000000 21 C 3.395875 4.142375 6.901443 4.112380 4.757992 22 C 6.637476 7.236832 1.376635 7.997551 8.513652 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777550 1.464053 9.279221 9.145911 25 C 4.555271 4.141212 7.402561 5.147154 4.772825 26 C 9.119378 9.112920 2.504135 10.485826 10.482033 27 C 8.177468 7.608713 2.480616 9.467584 8.970189 28 C 10.328999 10.123769 3.773060 11.685438 11.502517 29 C 9.504390 8.787956 3.757788 10.777392 10.137607 30 C 10.511773 9.987388 4.271285 11.827914 11.355517 31 C 11.860746 11.211995 5.695518 13.161787 12.568877 32 H 2.769802 3.845163 4.308265 3.996910 4.817426 33 H 4.133941 4.468127 3.674707 5.458588 5.720901 34 H 2.955157 4.205162 4.693664 4.242412 5.208819 35 H 4.558665 3.783998 4.074852 5.578107 4.945087 36 H 3.377299 2.952939 5.332104 4.160197 3.806466 37 H 4.572872 4.587811 4.289063 5.535648 5.543291 38 H 3.977921 2.869581 4.925987 5.027859 4.181229 39 H 3.351148 1.084854 6.558331 3.869978 2.150147 40 H 2.153824 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165637 8.884541 3.400985 1.083687 42 H 3.303274 4.634478 7.132642 3.951467 5.137393 43 H 7.549014 8.268458 2.220627 8.900427 9.533499 44 H 5.435702 4.670067 8.140784 5.901959 5.185272 45 H 9.208062 9.472204 2.734129 10.582423 10.820464 46 H 7.442713 6.680470 2.669893 8.682166 8.022861 47 H 11.245546 11.139761 4.649465 12.613176 12.519471 48 H 9.872259 8.904755 4.627747 11.087063 10.215576 21 22 23 24 25 21 C 0.000000 22 C 6.811107 0.000000 23 C 4.722879 8.821898 0.000000 24 C 7.996776 2.533622 9.796992 0.000000 25 C 2.085475 7.657782 5.221346 8.220965 0.000000 26 C 8.975491 3.014771 11.080919 1.403953 9.264539 27 C 8.321526 3.777363 9.792275 1.403565 8.229473 28 C 10.092224 4.397544 12.196664 2.425998 10.185466 29 C 9.513370 4.954632 11.033937 2.425622 9.250058 30 C 10.345817 5.213842 12.184907 2.807356 10.186927 31 C 11.616267 6.613815 13.459095 4.231599 11.321721 32 H 4.772647 4.222299 4.852611 5.680371 5.927183 33 H 3.264011 3.769295 6.109436 4.736191 3.892636 34 H 2.652282 4.406691 5.197037 5.998946 4.134156 35 H 6.309802 4.890729 5.710080 4.854157 6.499102 36 H 5.958638 5.810162 4.312570 6.358183 6.442503 37 H 6.869787 4.717844 5.938924 5.299189 7.528157 38 H 3.745075 5.584297 5.076466 5.663489 3.233278 39 H 4.629570 7.201733 3.375180 7.383945 4.209401 40 H 4.574246 8.514418 2.162356 10.004797 5.852256 41 H 5.586793 9.381021 2.143888 9.809196 5.274928 42 H 1.081554 6.846028 4.821677 8.337677 3.146735 43 H 7.523382 1.080755 9.788470 2.939534 8.433295 44 H 3.129727 8.504565 5.764410 8.833670 1.080923 45 H 9.005029 2.708027 11.298376 2.163430 9.504591 46 H 7.782740 4.046318 8.907655 2.146451 7.601010 47 H 10.900598 5.056251 13.175971 3.410023 11.046204 48 H 9.934442 5.899852 11.211948 3.409771 9.474752 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069223 7.512744 8.389324 33 H 5.735356 5.166370 6.872739 6.404052 7.171916 34 H 6.956587 6.575473 8.215453 7.894657 8.640309 35 H 6.226718 4.586534 7.153571 5.775489 6.968959 36 H 7.682807 6.278819 8.727841 7.515741 8.663369 37 H 6.519630 5.389833 7.583610 6.632986 7.641423 38 H 6.927849 5.446728 7.823048 6.541508 7.662187 39 H 8.748700 7.039737 9.653298 8.129156 9.385664 40 H 11.154118 10.297139 12.400801 11.633081 12.630125 41 H 11.172548 9.499900 12.119433 10.590047 11.862572 42 H 9.256856 8.806831 10.449856 10.052394 10.822175 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877921 8.708820 10.700175 9.626692 10.592045 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873561 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496291 3.322719 0.000000 34 H 10.015302 2.573378 1.777339 0.000000 35 H 8.202849 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501377 4.733328 4.522685 1.773713 37 H 8.933017 2.490406 4.906461 4.844690 1.770885 38 H 8.846691 4.030152 2.546844 3.489040 3.451411 39 H 10.543546 4.291761 4.499011 4.655551 3.447616 40 H 13.989543 4.534225 6.139616 4.712631 6.464805 41 H 13.013337 5.791105 6.570405 6.212674 5.494453 42 H 12.137106 4.677310 3.659667 2.547463 6.692970 43 H 6.614332 5.159861 4.579380 5.161727 5.956005 44 H 11.643547 6.868880 4.780345 5.186066 7.113411 45 H 4.581467 6.831856 5.836687 6.879813 6.724144 46 H 4.597562 5.566276 4.771409 6.149441 3.667679 47 H 2.672229 8.948434 7.712745 9.011781 8.193164 48 H 2.672943 8.043783 6.960568 8.488079 5.961144 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083326 4.625390 2.398787 0.000000 40 H 4.981851 6.206338 6.002941 4.952652 0.000000 41 H 4.464241 6.232583 4.736018 2.502791 4.298688 42 H 6.172139 6.983530 4.554549 5.284781 4.175706 43 H 6.857746 5.700975 6.556986 8.253641 9.350879 44 H 7.131939 8.289315 3.756050 4.579044 6.635399 45 H 8.023993 6.801487 7.374110 9.220032 11.163684 46 H 5.405981 4.698926 4.639150 6.058590 9.561178 47 H 9.732451 8.534008 8.815038 10.695680 13.291430 48 H 7.733722 6.990726 6.712404 8.144518 11.997700 41 42 43 44 45 41 H 0.000000 42 H 6.054776 0.000000 43 H 10.419955 7.491930 0.000000 44 H 5.486377 4.162770 9.282238 0.000000 45 H 11.585199 9.171560 2.222066 10.192541 0.000000 46 H 8.503486 8.320219 4.795484 8.055568 4.295547 47 H 13.159177 11.216403 4.678927 11.566478 2.457333 48 H 10.562761 10.552429 6.336886 9.750797 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933905 0.0607892 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2922838923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2615 2159. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 4 cycles NFock= 4 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 -0.000000913 -0.000004967 -0.000002179 2 9 -0.000000655 -0.000003217 -0.000003079 3 9 0.000000519 0.000002495 -0.000004176 4 8 0.000000425 0.000002174 0.000000577 5 7 -0.000000668 -0.000001596 0.000002865 6 7 0.000000008 -0.000000479 -0.000001045 7 7 0.000000523 0.000000673 0.000004708 8 7 -0.000000182 -0.000001384 0.000005474 9 7 0.000000608 0.000003275 0.000004613 10 6 0.000000030 0.000000120 -0.000000608 11 6 -0.000000065 -0.000000456 -0.000002802 12 6 -0.000000427 -0.000002033 0.000001139 13 6 0.000000154 0.000000781 -0.000001490 14 6 0.000000431 0.000001712 -0.000004426 15 6 -0.000000325 -0.000001352 -0.000001944 16 6 -0.000000174 -0.000000958 -0.000002529 17 6 0.000000660 0.000003121 -0.000001423 18 6 -0.000000364 -0.000001955 -0.000000485 19 6 0.000000016 -0.000000404 -0.000003599 20 6 0.000000717 0.000003724 -0.000002275 21 6 -0.000000708 -0.000002843 0.000003147 22 6 -0.000000917 -0.000004075 -0.000000860 23 6 0.000000518 0.000001961 -0.000003265 24 6 -0.000000164 -0.000000812 0.000000679 25 6 -0.000000338 -0.000000396 0.000005256 26 6 -0.000000513 -0.000002219 0.000001280 27 6 0.000000341 0.000001702 0.000001125 28 6 -0.000000293 -0.000001183 0.000002310 29 6 0.000000574 0.000002774 0.000002092 30 6 0.000000206 0.000001322 0.000002686 31 6 0.000000479 0.000002401 0.000003741 32 1 -0.000000354 -0.000001888 -0.000003909 33 1 -0.000000451 -0.000002145 0.000002153 34 1 -0.000000782 -0.000003725 0.000000242 35 1 0.000000670 0.000003089 -0.000003377 36 1 0.000000560 0.000002484 -0.000005081 37 1 0.000000322 0.000001232 -0.000006041 38 1 0.000000433 0.000002268 0.000002235 39 1 0.000000951 0.000004484 -0.000000590 40 1 -0.000000299 -0.000001799 -0.000004430 41 1 0.000001176 0.000005568 -0.000002087 42 1 -0.000000924 -0.000004358 0.000002177 43 1 -0.000001192 -0.000005759 -0.000000551 44 1 0.000000238 0.000001584 0.000006980 45 1 -0.000000859 -0.000004149 0.000000963 46 1 0.000000560 0.000002805 0.000000593 47 1 -0.000000490 -0.000002295 0.000002785 48 1 0.000000938 0.000004697 0.000002430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006980 RMS 0.000002397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000056 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 30 DE= 6.82D-12 DEPred=-9.84D-12 R=-6.93D-01 Trust test=-6.93D-01 RLast= 5.42D-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 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00266 0.00279 0.00486 0.00514 Eigenvalues --- 0.00701 0.00992 0.01309 0.01507 0.01567 Eigenvalues --- 0.01588 0.01802 0.01881 0.02030 0.02042 Eigenvalues --- 0.02116 0.02124 0.02131 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02212 0.02236 Eigenvalues --- 0.02245 0.02258 0.02269 0.02278 0.02372 Eigenvalues --- 0.02424 0.02460 0.02925 0.03118 0.03945 Eigenvalues --- 0.04835 0.04915 0.05179 0.05492 0.05636 Eigenvalues --- 0.05680 0.05817 0.05964 0.06248 0.06554 Eigenvalues --- 0.07279 0.08311 0.08404 0.09416 0.12052 Eigenvalues --- 0.14540 0.15755 0.15927 0.15981 0.15998 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16012 Eigenvalues --- 0.16018 0.16072 0.16198 0.16353 0.17134 Eigenvalues --- 0.17940 0.19132 0.19980 0.21021 0.22021 Eigenvalues --- 0.22454 0.22904 0.23450 0.23833 0.24156 Eigenvalues --- 0.24252 0.24435 0.24734 0.24962 0.24986 Eigenvalues --- 0.25074 0.25473 0.26107 0.26433 0.26992 Eigenvalues --- 0.27797 0.28271 0.29825 0.31480 0.32171 Eigenvalues --- 0.32913 0.33489 0.33795 0.34128 0.34380 Eigenvalues --- 0.34461 0.34543 0.34611 0.34899 0.35347 Eigenvalues --- 0.35369 0.35393 0.35451 0.35520 0.35596 Eigenvalues --- 0.35682 0.35845 0.35964 0.36495 0.36674 Eigenvalues --- 0.37490 0.40856 0.41470 0.41966 0.42287 Eigenvalues --- 0.43144 0.43352 0.44930 0.45420 0.46137 Eigenvalues --- 0.46401 0.46744 0.47050 0.47377 0.47472 Eigenvalues --- 0.47945 0.48741 0.50232 0.51140 0.51428 Eigenvalues --- 0.52366 0.53024 0.54394 0.55402 0.59453 Eigenvalues --- 0.63298 0.64423 1.22488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.77853269D-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= 1.00610073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 -0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 -0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 -0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 -0.00000 0.00000 -0.00000 -0.00000 1.86573 A3 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A4 1.91125 0.00000 0.00000 0.00000 0.00000 1.91125 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95266 -0.00000 0.00000 -0.00000 -0.00000 1.95266 A7 1.77915 -0.00000 0.00000 -0.00000 -0.00000 1.77915 A8 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A9 1.86424 0.00000 0.00000 0.00000 0.00000 1.86424 A10 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A11 1.93393 0.00000 0.00000 0.00000 0.00000 1.93393 A12 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91332 0.00000 0.00000 -0.00000 -0.00000 1.91332 A14 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A15 1.93646 0.00000 0.00000 0.00000 0.00000 1.93646 A16 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A17 1.84973 -0.00000 0.00000 -0.00000 -0.00000 1.84973 A18 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A19 1.90995 0.00000 0.00000 -0.00000 -0.00000 1.90995 A20 1.87927 -0.00000 0.00000 -0.00000 -0.00000 1.87927 A21 1.93353 -0.00000 0.00000 -0.00000 -0.00000 1.93353 A22 1.90104 0.00000 0.00000 0.00000 0.00000 1.90104 A23 1.87626 0.00000 0.00000 0.00000 0.00000 1.87626 A24 1.89497 0.00000 0.00000 0.00000 0.00000 1.89497 A25 1.95703 0.00000 0.00000 0.00000 0.00000 1.95703 A26 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A27 2.14224 -0.00000 0.00000 -0.00000 -0.00000 2.14224 A28 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A29 2.02935 0.00000 0.00000 0.00000 0.00000 2.02935 A30 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A31 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A32 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A33 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A34 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A35 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11174 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A38 2.18477 0.00000 0.00000 0.00000 0.00000 2.18477 A39 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A40 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A41 2.16077 -0.00000 0.00000 -0.00000 -0.00000 2.16077 A42 2.13342 -0.00000 0.00000 -0.00000 -0.00000 2.13342 A43 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 A44 2.09551 0.00000 0.00000 -0.00000 -0.00000 2.09551 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A47 2.20260 0.00000 0.00000 -0.00000 -0.00000 2.20260 A48 2.04606 0.00000 0.00000 0.00000 0.00000 2.04606 A49 2.11344 -0.00000 0.00000 0.00000 0.00000 2.11344 A50 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A53 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A54 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A55 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A56 2.21480 -0.00000 0.00000 0.00000 0.00000 2.21480 A57 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A58 2.10516 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.960024D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749511 -1.472902 2.591661 2 9 0 -3.556751 -1.012207 1.734253 3 9 0 -6.955568 -0.992643 -1.493794 4 8 0 -0.810247 0.377285 -1.214069 5 7 0 -2.235620 1.998446 0.849180 6 7 0 1.595689 -1.030318 0.201463 7 7 0 -2.017951 2.782756 -0.241230 8 7 0 -3.912013 3.418885 0.836706 9 7 0 8.778250 0.623466 -1.724930 10 6 0 -1.520869 -0.153326 -0.117486 11 6 0 -0.845206 -1.510787 0.243360 12 6 0 -1.409798 0.829736 1.070456 13 6 0 -2.986927 -0.390481 -0.483530 14 6 0 -0.756612 -2.417713 -0.979197 15 6 0 0.511450 -1.321222 0.856835 16 6 0 -3.938723 -0.807456 0.446722 17 6 0 -3.444479 -0.186692 -1.787141 18 6 0 2.682265 -0.902063 1.038021 19 6 0 -5.273558 -1.016217 0.142530 20 6 0 -4.773423 -0.384851 -2.146438 21 6 0 -3.372119 2.383633 1.460541 22 6 0 2.406593 -1.104598 2.371478 23 6 0 -5.667465 -0.797248 -1.169840 24 6 0 3.989624 -0.576475 0.465083 25 6 0 -3.052097 3.614791 -0.192045 26 6 0 5.137297 -0.464382 1.265936 27 6 0 4.112200 -0.369049 -0.917648 28 6 0 6.366365 -0.156418 0.710286 29 6 0 5.337377 -0.060813 -1.484609 30 6 0 6.477969 0.048459 -0.674587 31 6 0 7.741156 0.364457 -1.251625 32 1 0 -1.489421 -1.977498 0.997823 33 1 0 -0.366613 1.145279 1.165272 34 1 0 -1.728062 0.376279 2.010276 35 1 0 -0.107645 -1.970307 -1.733203 36 1 0 -1.745554 -2.573573 -1.417953 37 1 0 -0.345412 -3.391302 -0.703507 38 1 0 -1.053968 1.317886 -1.280982 39 1 0 -2.721841 0.130886 -2.531349 40 1 0 -5.976834 -1.334802 0.901659 41 1 0 -5.117814 -0.224570 -3.161368 42 1 0 -3.750055 1.889221 2.345120 43 1 0 3.078932 -1.066117 3.216765 44 1 0 -3.177407 4.395983 -0.928543 45 1 0 5.071034 -0.621830 2.338295 46 1 0 3.225989 -0.453650 -1.537173 47 1 0 7.247354 -0.072874 1.337914 48 1 0 5.422595 0.097756 -2.554610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414893 0.000000 3 F 8.734405 4.687497 0.000000 4 O 4.509947 4.262227 6.302374 0.000000 5 N 4.898725 3.404816 6.059212 2.986110 0.000000 6 N 2.573896 5.375631 8.717758 3.126276 4.926649 7 N 5.813325 4.546667 6.340553 2.862037 1.360704 8 N 6.981350 4.535016 5.844316 4.803952 2.197292 9 N 9.353522 12.914861 15.818289 9.605252 11.393944 10 C 3.772981 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373594 2.385401 3.822956 12 C 3.504116 2.905647 6.375893 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836820 14 C 3.988997 4.144760 6.381433 2.805362 5.003288 15 C 1.757641 4.173202 7.835163 2.986713 4.308903 16 C 5.198377 1.358515 3.591830 3.734863 3.306905 17 C 6.198210 3.618604 3.614326 2.754208 3.631303 18 C 2.544640 6.278710 9.965246 4.348136 5.712636 19 C 6.517988 2.341159 2.346757 4.868609 4.337813 20 C 7.357734 4.115049 2.357353 4.142092 4.592851 21 C 5.756746 3.411852 5.741815 4.212144 1.346759 22 C 1.711739 5.998005 10.129310 5.039860 5.787609 23 C 7.468801 3.596538 1.342510 4.997405 4.865173 24 C 3.977970 7.664752 11.126887 5.173777 6.747696 25 C 6.934397 5.037301 6.177385 4.068399 2.088864 26 C 4.693328 8.723870 12.415014 6.498624 7.784544 27 C 4.984116 8.139965 11.100284 4.987521 7.001538 28 C 6.068092 10.012447 13.528900 7.449278 8.868871 29 C 6.297498 9.506404 12.328215 6.169149 8.187637 30 C 6.767432 10.374156 13.498700 7.315549 9.058198 31 C 8.187175 11.766621 14.761235 8.551495 10.325665 32 H 2.794236 2.397492 6.087434 3.301325 4.048091 33 H 3.183582 3.893002 7.419951 2.539270 2.078700 34 H 3.145767 2.312614 6.440440 3.352430 2.058442 35 H 4.436956 4.983728 6.921502 2.504862 5.191145 36 H 4.849107 3.956603 5.445121 3.102246 5.126736 37 H 3.967020 4.681396 7.076177 3.831317 5.918878 38 H 5.102783 4.559045 6.341349 0.973965 2.529239 39 H 6.392781 4.494340 4.501476 2.334551 3.892579 40 H 6.936779 2.579551 2.610208 5.839621 5.010986 41 H 8.311510 5.198500 2.597706 4.765432 5.416027 42 H 5.622344 2.971331 5.772150 4.857597 2.131497 43 H 2.445900 6.799488 11.085394 6.069713 6.575825 44 H 7.890269 6.040108 6.605399 4.672784 3.129768 45 H 4.411811 8.657710 12.627809 6.943126 7.903829 46 H 4.921289 7.551144 10.195906 4.133527 6.444892 47 H 6.764165 10.852102 14.511635 8.464053 9.718849 48 H 7.126625 10.012743 12.471296 6.381497 8.593408 6 7 8 9 10 6 N 0.000000 7 N 5.271992 0.000000 8 N 7.108707 2.270259 0.000000 9 N 7.618083 11.109540 13.244588 0.000000 10 C 3.253271 2.980433 4.403265 10.452710 0.000000 11 C 2.488086 4.477127 5.836011 10.051871 1.558663 12 C 3.639767 2.429950 3.608241 10.566601 1.545948 13 C 4.677496 3.326718 4.136432 11.873860 1.529561 14 C 2.975254 5.401892 6.878948 10.035860 2.540488 15 C 1.299888 4.944315 6.483520 8.876222 2.538425 16 C 5.544325 4.129438 4.244379 12.980178 2.567535 17 C 5.483570 3.639017 4.483675 12.249708 2.547379 18 C 1.377290 6.107897 7.886420 6.864559 4.422911 19 C 6.869514 5.017812 4.691036 14.269873 3.859386 20 C 6.818713 4.610442 4.910151 13.595669 3.840489 21 C 6.157877 2.211129 1.323783 12.683725 3.514748 22 C 2.317768 6.443164 7.920998 7.769477 4.746032 23 C 7.395147 5.195930 4.988348 14.526020 4.326239 24 C 2.450795 6.919123 8.862102 5.400645 5.557335 25 C 6.582841 1.328217 1.355050 12.298572 4.068037 26 C 3.741173 8.000815 9.856674 4.835828 6.807481 27 C 2.832404 6.926050 9.045120 4.838266 5.693704 28 C 4.876674 8.935372 10.883189 3.515067 7.930553 29 C 4.216990 7.983278 10.151256 3.516476 6.993791 30 C 5.076207 8.935594 11.027035 2.593290 8.020753 31 C 6.467120 10.104912 12.226488 1.169046 9.345560 32 H 3.324040 4.947182 5.917420 10.936337 2.138341 33 H 3.084279 2.717811 4.224582 9.604899 2.159665 34 H 4.037033 3.308238 3.924838 11.153272 2.202449 35 H 2.743694 5.335434 7.079621 9.256720 2.812323 36 H 4.020951 5.490823 6.759185 11.002988 2.756682 37 H 3.187646 6.413273 7.840379 10.020124 3.494225 38 H 3.838279 2.038673 4.131248 9.866703 1.932921 39 H 5.240011 3.573866 4.855022 11.538849 2.711059 40 H 7.610919 5.825223 5.183169 15.114440 4.721246 41 H 7.551754 5.213479 5.541959 13.995826 4.712569 42 H 6.457240 3.238486 2.154394 13.233513 3.899448 43 H 3.360556 7.262904 8.640210 7.730283 5.754006 44 H 7.314650 2.102199 2.147200 12.562001 4.908987 45 H 4.100115 8.276405 9.963799 5.639505 7.050074 46 H 2.452199 6.297039 8.460667 5.658890 4.963705 47 H 5.843761 9.823147 11.703635 3.494216 8.888555 48 H 4.849093 8.241522 10.472145 3.496450 7.363037 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054450 0.000000 15 C 1.500934 2.891963 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840834 4.498466 17 C 3.554207 3.652248 1.396527 3.585367 4.891538 18 C 3.666754 4.443553 5.892077 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860582 5.836915 20 C 4.733895 4.810156 2.440669 4.650780 6.150311 21 C 4.799305 2.533271 3.409324 5.987163 5.401159 22 C 3.907438 4.472041 6.144192 4.791362 2.435700 23 C 5.075477 5.078754 2.796742 5.174818 6.523876 24 C 4.929267 5.612278 7.043204 5.291772 3.578521 25 C 5.597454 3.470963 4.016393 6.502304 6.177640 26 C 6.158812 6.676632 8.310783 6.602597 4.722288 27 C 5.217985 5.990168 7.112420 5.282626 4.125630 28 C 7.352488 7.846715 9.432075 7.661892 5.971454 29 C 6.581233 7.269512 8.390761 6.553404 5.510041 30 C 7.543391 8.116184 9.476994 7.649440 6.310358 31 C 8.914995 9.452434 10.782007 8.945767 7.717238 32 H 1.096379 2.809302 2.637338 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176812 2.636239 34 H 2.731748 1.090952 2.896848 4.205598 3.037655 35 H 2.159156 4.170893 3.513943 1.090805 2.740965 36 H 2.167972 4.229354 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700143 3.759547 3.739744 39 H 3.730396 3.896517 2.129708 3.573046 4.903323 40 H 5.176673 5.056830 3.427832 5.653409 6.488453 41 H 5.612639 5.724446 3.426226 5.347133 7.002658 42 H 4.941214 2.867765 3.712231 6.209787 5.539166 43 H 4.943453 5.324434 7.137458 5.843313 3.496614 44 H 6.457744 4.454050 4.810879 7.231132 7.034321 45 H 6.338840 6.761335 8.540899 6.942075 4.844964 46 H 4.567544 5.471502 6.301942 4.475487 3.721918 47 H 8.291874 8.708188 10.399954 8.656254 6.867475 48 H 7.049920 7.769073 8.674550 6.855079 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648013 6.784563 0.000000 19 C 1.384882 2.785187 8.006876 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395868 4.142372 6.901441 4.112373 4.757989 22 C 6.637471 7.236830 1.376635 7.997546 8.513650 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931732 7.777553 1.464053 9.279221 9.145915 25 C 4.555260 4.141204 7.402563 5.147141 4.772814 26 C 9.119373 9.112919 2.504135 10.485822 10.482033 27 C 8.177473 7.608724 2.480616 9.467589 8.970199 28 C 10.328996 10.123770 3.773060 11.685435 11.502518 29 C 9.504396 8.787967 3.757788 10.777398 10.137618 30 C 10.511774 9.987394 4.271285 11.827916 11.355524 31 C 11.860748 11.212002 5.695518 13.161790 12.568884 32 H 2.769800 3.845161 4.308265 3.996909 4.817424 33 H 4.133940 4.468126 3.674706 5.458588 5.720900 34 H 2.955157 4.205163 4.693658 4.242412 5.208821 35 H 4.558668 3.784000 4.074853 5.578110 4.945090 36 H 3.377303 2.952939 5.332104 4.160202 3.806467 37 H 4.572874 4.587811 4.289063 5.535651 5.543292 38 H 3.977920 2.869581 4.925991 5.027858 4.181228 39 H 3.351148 1.084854 6.558334 3.869978 2.150147 40 H 2.153824 3.867896 8.670978 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303268 4.634476 7.132638 3.951460 5.137390 43 H 7.549009 8.268456 2.220628 8.900421 9.533496 44 H 5.435691 4.670057 8.140788 5.901945 5.185259 45 H 9.208053 9.472198 2.734129 10.582415 10.820459 46 H 7.442723 6.680486 2.669893 8.682176 8.022876 47 H 11.245540 11.139759 4.649465 12.613171 12.519470 48 H 9.872269 8.904770 4.627747 11.087073 10.215591 21 22 23 24 25 21 C 0.000000 22 C 6.811099 0.000000 23 C 4.722873 8.821895 0.000000 24 C 7.996776 2.533622 9.796994 0.000000 25 C 2.085474 7.657779 5.221333 8.220971 0.000000 26 C 8.975479 3.014771 11.080916 1.403953 9.264531 27 C 8.321542 3.777363 9.792283 1.403565 8.229498 28 C 10.092215 4.397544 12.196664 2.425998 10.185462 29 C 9.513387 4.954632 11.033946 2.425622 9.250084 30 C 10.345822 5.213842 12.184911 2.807356 10.186939 31 C 11.616273 6.613816 13.459100 4.231600 11.321736 32 H 4.772643 4.222299 4.852609 5.680371 5.927177 33 H 3.264011 3.769291 6.109435 4.736190 3.892637 34 H 2.652282 4.406681 5.197038 5.998941 4.134155 35 H 6.309800 4.890731 5.710083 4.854157 6.499098 36 H 5.958636 5.810164 4.312573 6.358183 6.442496 37 H 6.869784 4.717847 5.938926 5.299188 7.528152 38 H 3.745075 5.584297 5.076465 5.663494 3.233276 39 H 4.629570 7.201733 3.375180 7.383950 4.209395 40 H 4.574238 8.514412 2.162356 10.004796 5.852242 41 H 5.586790 9.381021 2.143888 9.809201 5.274918 42 H 1.081554 6.846018 4.821672 8.337675 3.146735 43 H 7.523374 1.080755 9.788466 2.939535 8.433291 44 H 3.129727 8.504563 5.764396 8.833678 1.080923 45 H 9.005004 2.708027 11.298370 2.163430 9.504570 46 H 7.782768 4.046318 8.907667 2.146451 7.601049 47 H 10.900581 5.056251 13.175968 3.410023 11.046192 48 H 9.934468 5.899853 11.211961 3.409771 9.474791 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134679 8.069224 7.512743 8.389324 33 H 5.735344 5.166383 6.872730 6.404063 7.171917 34 H 6.956573 6.575478 8.215442 7.894662 8.640306 35 H 6.226722 4.586529 7.153575 5.775485 6.968959 36 H 7.682811 6.278814 8.727844 7.515737 8.663369 37 H 6.519637 5.389821 7.583616 6.632975 7.641421 38 H 6.927845 5.446747 7.823047 6.541526 7.662195 39 H 8.748701 7.039750 9.653301 8.129169 9.385672 40 H 11.154113 10.297143 12.400797 11.633086 12.630125 41 H 11.172549 9.499912 12.119436 10.590059 11.862580 42 H 9.256842 8.806843 10.449845 10.052406 10.822176 43 H 2.899084 4.318208 4.232872 5.311697 5.285674 44 H 9.877915 8.708848 10.700173 9.626723 10.592061 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496293 3.322721 0.000000 34 H 10.015300 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263227 4.705938 0.000000 36 H 9.932641 2.501376 4.733328 4.522686 1.773713 37 H 8.933014 2.490406 4.906461 4.844689 1.770885 38 H 8.846700 4.030152 2.546843 3.489040 3.451412 39 H 10.543555 4.291758 4.499011 4.655552 3.447617 40 H 13.989545 4.534223 6.139615 4.712631 6.464808 41 H 13.013347 5.791102 6.570405 6.212676 5.494456 42 H 12.137109 4.677306 3.659668 2.547463 6.692968 43 H 6.614332 5.159861 4.579375 5.161716 5.956007 44 H 11.643565 6.868875 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836666 6.879792 6.724151 46 H 4.597562 5.566274 4.771433 6.149455 3.667668 47 H 2.672229 8.948435 7.712730 9.011765 8.193169 48 H 2.672943 8.043782 6.960586 8.488089 5.961137 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954808 4.797080 0.000000 39 H 3.083324 4.625389 2.398788 0.000000 40 H 4.981856 6.206341 6.002939 4.952652 0.000000 41 H 4.464242 6.232584 4.736018 2.502791 4.298688 42 H 6.172137 6.983527 4.554549 5.284781 4.175697 43 H 6.857748 5.700978 6.556986 8.253641 9.350872 44 H 7.131932 8.289310 3.756047 4.579037 6.635384 45 H 8.024000 6.801502 7.374098 9.220028 11.163675 46 H 5.405971 4.698904 4.639182 6.058609 9.561186 47 H 9.732456 8.534018 8.815032 10.695680 13.291423 48 H 7.733715 6.990709 6.712430 8.144537 11.997708 41 42 43 44 45 41 H 0.000000 42 H 6.054774 0.000000 43 H 10.419954 7.491919 0.000000 44 H 5.486365 4.162769 9.282236 0.000000 45 H 11.585195 9.171534 2.222065 10.192521 0.000000 46 H 8.503502 8.320242 4.795484 8.055610 4.295547 47 H 13.159177 11.216385 4.678927 11.566468 2.457333 48 H 10.562778 10.552450 6.336886 9.750841 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933912 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925680727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1300 814. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 3 cycles NFock= 3 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 -0.000000949 -0.000004449 -0.000002138 2 9 -0.000000640 -0.000003283 -0.000002848 3 9 0.000000533 0.000002504 -0.000004161 4 8 0.000000387 0.000002086 0.000000613 5 7 -0.000000117 -0.000001590 0.000003171 6 7 -0.000000129 -0.000000284 -0.000001060 7 7 -0.000000500 0.000000007 0.000004290 8 7 -0.000000735 -0.000001924 0.000004498 9 7 0.000000569 0.000003258 0.000004632 10 6 0.000000049 0.000000161 -0.000000632 11 6 -0.000000029 -0.000000561 -0.000002833 12 6 -0.000000443 -0.000001976 0.000001216 13 6 0.000000171 0.000000748 -0.000001709 14 6 0.000000386 0.000001733 -0.000004448 15 6 -0.000000312 -0.000001788 -0.000002043 16 6 -0.000000071 -0.000000916 -0.000002786 17 6 0.000000659 0.000003115 -0.000001335 18 6 -0.000000353 -0.000001744 -0.000000305 19 6 -0.000000109 -0.000000430 -0.000003550 20 6 0.000000875 0.000003747 -0.000002239 21 6 -0.000000440 -0.000002700 0.000003381 22 6 -0.000000837 -0.000004486 -0.000000911 23 6 0.000000451 0.000001958 -0.000003388 24 6 -0.000000175 -0.000000777 0.000000678 25 6 0.000000437 0.000000848 0.000005960 26 6 -0.000000489 -0.000002216 0.000001297 27 6 0.000000302 0.000001700 0.000001078 28 6 -0.000000294 -0.000001194 0.000002440 29 6 0.000000433 0.000002734 0.000002010 30 6 0.000000159 0.000001301 0.000002771 31 6 0.000000715 0.000002475 0.000003633 32 1 -0.000000323 -0.000001884 -0.000003905 33 1 -0.000000483 -0.000002157 0.000002166 34 1 -0.000000754 -0.000003726 0.000000283 35 1 0.000000674 0.000003087 -0.000003381 36 1 0.000000583 0.000002489 -0.000005079 37 1 0.000000329 0.000001216 -0.000006042 38 1 0.000000459 0.000002247 0.000002210 39 1 0.000000899 0.000004466 -0.000000521 40 1 -0.000000338 -0.000001816 -0.000004388 41 1 0.000001162 0.000005558 -0.000002073 42 1 -0.000000932 -0.000004368 0.000002308 43 1 -0.000001181 -0.000005818 -0.000000589 44 1 0.000000214 0.000001570 0.000006998 45 1 -0.000000863 -0.000004165 0.000000983 46 1 0.000000572 0.000002823 0.000000592 47 1 -0.000000476 -0.000002297 0.000002783 48 1 0.000000952 0.000004717 0.000002372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006998 RMS 0.000002397 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 0.000000057 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 31 DE= 2.32D-11 DEPred=-8.96D-12 R=-2.59D+00 Trust test=-2.59D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00264 0.00279 0.00486 0.00514 Eigenvalues --- 0.00697 0.00993 0.01310 0.01509 0.01566 Eigenvalues --- 0.01590 0.01802 0.01882 0.02030 0.02042 Eigenvalues --- 0.02116 0.02124 0.02131 0.02153 0.02171 Eigenvalues --- 0.02172 0.02206 0.02210 0.02212 0.02236 Eigenvalues --- 0.02245 0.02258 0.02269 0.02278 0.02373 Eigenvalues --- 0.02413 0.02460 0.02930 0.03166 0.03944 Eigenvalues --- 0.04826 0.04926 0.05191 0.05494 0.05635 Eigenvalues --- 0.05679 0.05830 0.05987 0.06240 0.06553 Eigenvalues --- 0.07278 0.08313 0.08404 0.09420 0.12052 Eigenvalues --- 0.14548 0.15759 0.15926 0.15977 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16019 0.16073 0.16196 0.16351 0.17147 Eigenvalues --- 0.17929 0.19133 0.20036 0.21024 0.22017 Eigenvalues --- 0.22453 0.22890 0.23448 0.23835 0.24143 Eigenvalues --- 0.24246 0.24441 0.24736 0.24961 0.24980 Eigenvalues --- 0.25078 0.25465 0.26106 0.26444 0.26959 Eigenvalues --- 0.27799 0.28273 0.29824 0.31466 0.32173 Eigenvalues --- 0.32899 0.33500 0.33830 0.34121 0.34382 Eigenvalues --- 0.34454 0.34538 0.34607 0.34901 0.35345 Eigenvalues --- 0.35370 0.35395 0.35451 0.35519 0.35594 Eigenvalues --- 0.35682 0.35844 0.35961 0.36509 0.36690 Eigenvalues --- 0.37492 0.40853 0.41466 0.41995 0.42289 Eigenvalues --- 0.43135 0.43386 0.44941 0.45422 0.46128 Eigenvalues --- 0.46377 0.46743 0.47052 0.47363 0.47466 Eigenvalues --- 0.47954 0.48753 0.50259 0.51139 0.51433 Eigenvalues --- 0.52373 0.53023 0.54361 0.55416 0.59446 Eigenvalues --- 0.63357 0.64374 1.22484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.05180635D-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= 1.01400961D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 -0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 0.00000 0.00000 0.00000 0.00000 1.86573 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.587031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472898 2.591665 2 9 0 -3.556754 -1.012208 1.734253 3 9 0 -6.955566 -0.992645 -1.493799 4 8 0 -0.810246 0.377281 -1.214067 5 7 0 -2.235620 1.998447 0.849178 6 7 0 1.595687 -1.030317 0.201466 7 7 0 -2.017949 2.782755 -0.241233 8 7 0 -3.912011 3.418888 0.836699 9 7 0 8.778247 0.623471 -1.724935 10 6 0 -1.520870 -0.153328 -0.117483 11 6 0 -0.845206 -1.510788 0.243365 12 6 0 -1.409800 0.829736 1.070458 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756613 -2.417716 -0.979190 15 6 0 0.511450 -1.321222 0.856839 16 6 0 -3.938725 -0.807457 0.446721 17 6 0 -3.444477 -0.186695 -1.787141 18 6 0 2.682265 -0.902063 1.038022 19 6 0 -5.273559 -1.016219 0.142527 20 6 0 -4.773420 -0.384854 -2.146440 21 6 0 -3.372119 2.383637 1.460537 22 6 0 2.406595 -1.104600 2.371479 23 6 0 -5.667464 -0.797250 -1.169844 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052089 3.614796 -0.192047 26 6 0 5.137300 -0.464392 1.265934 27 6 0 4.112195 -0.369037 -0.917646 28 6 0 6.366366 -0.156427 0.710283 29 6 0 5.337371 -0.060800 -1.484608 30 6 0 6.477966 0.048462 -0.674590 31 6 0 7.741153 0.364462 -1.251629 32 1 0 -1.489421 -1.977498 0.997829 33 1 0 -0.366615 1.145278 1.165275 34 1 0 -1.728066 0.376281 2.010277 35 1 0 -0.107646 -1.970312 -1.733198 36 1 0 -1.745555 -2.573577 -1.417946 37 1 0 -0.345413 -3.391305 -0.703499 38 1 0 -1.053966 1.317882 -1.280981 39 1 0 -2.721837 0.130883 -2.531348 40 1 0 -5.976836 -1.334803 0.901655 41 1 0 -5.117810 -0.224573 -3.161371 42 1 0 -3.750058 1.889226 2.345115 43 1 0 3.078935 -1.066120 3.216766 44 1 0 -3.177396 4.395989 -0.928545 45 1 0 5.071040 -0.621851 2.338291 46 1 0 3.225982 -0.453629 -1.537169 47 1 0 7.247358 -0.072892 1.337908 48 1 0 5.422587 0.097779 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414898 0.000000 3 F 8.734409 4.687497 0.000000 4 O 4.509945 4.262227 6.302373 0.000000 5 N 4.898726 3.404820 6.059214 2.986110 0.000000 6 N 2.573896 5.375632 8.717757 3.126273 4.926648 7 N 5.813324 4.546670 6.340554 2.862037 1.360704 8 N 6.981352 4.535022 5.844320 4.803952 2.197293 9 N 9.353522 12.914863 15.818284 9.605248 11.393940 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504116 2.905649 6.375893 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420968 2.836822 14 C 3.988998 4.144759 6.381432 2.805362 5.003288 15 C 1.757641 4.173204 7.835164 2.986711 4.308904 16 C 5.198381 1.358515 3.591831 3.734863 3.306908 17 C 6.198210 3.618604 3.614326 2.754207 3.631303 18 C 2.544640 6.278713 9.965246 4.348133 5.712637 19 C 6.517992 2.341159 2.346757 4.868609 4.337815 20 C 7.357735 4.115050 2.357353 4.142091 4.592852 21 C 5.756749 3.411857 5.741818 4.212145 1.346759 22 C 1.711739 5.998011 10.129313 5.039859 5.787613 23 C 7.468804 3.596538 1.342510 4.997404 4.865175 24 C 3.977970 7.664755 11.126886 5.173774 6.747696 25 C 6.934397 5.037309 6.177395 4.068402 2.088865 26 C 4.693328 8.723875 12.415014 6.498624 7.784549 27 C 4.984116 8.139965 11.100279 4.987513 7.001529 28 C 6.068092 10.012452 13.528899 7.449277 8.868874 29 C 6.297498 9.506404 12.328209 6.169141 8.187628 30 C 6.767432 10.374158 13.498696 7.315545 9.058195 31 C 8.187175 11.766623 14.761231 8.551491 10.325662 32 H 2.794237 2.397493 6.087437 3.301325 4.048092 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145770 2.312615 6.440440 3.352430 2.058442 35 H 4.436956 4.983726 6.921499 2.504862 5.191145 36 H 4.849107 3.956600 5.445119 3.102247 5.126737 37 H 3.967021 4.681395 7.076176 3.831317 5.918878 38 H 5.102781 4.559046 6.341349 0.973965 2.529239 39 H 6.392780 4.494340 4.501476 2.334550 3.892578 40 H 6.936783 2.579551 2.610208 5.839621 5.010989 41 H 8.311511 5.198500 2.597706 4.765431 5.416027 42 H 5.622348 2.971336 5.772151 4.857597 2.131497 43 H 2.445901 6.799494 11.085397 6.069713 6.575830 44 H 7.890268 6.040116 6.605411 4.672787 3.129768 45 H 4.411811 8.657717 12.627813 6.943128 7.903840 46 H 4.921289 7.551141 10.195898 4.133514 6.444876 47 H 6.764165 10.852108 14.511636 8.464054 9.718857 48 H 7.126625 10.012741 12.471288 6.381487 8.593395 6 7 8 9 10 6 N 0.000000 7 N 5.271989 0.000000 8 N 7.108705 2.270258 0.000000 9 N 7.618083 11.109533 13.244582 0.000000 10 C 3.253270 2.980433 4.403266 10.452708 0.000000 11 C 2.488086 4.477128 5.836013 10.051871 1.558663 12 C 3.639766 2.429950 3.608242 10.566601 1.545948 13 C 4.677495 3.326719 4.136434 11.873858 1.529561 14 C 2.975255 5.401893 6.878949 10.035861 2.540488 15 C 1.299888 4.944314 6.483522 8.876222 2.538425 16 C 5.544324 4.129441 4.244384 12.980177 2.567535 17 C 5.483568 3.639017 4.483676 12.249703 2.547378 18 C 1.377290 6.107896 7.886420 6.864559 4.422911 19 C 6.869513 5.017815 4.691041 14.269871 3.859386 20 C 6.818711 4.610442 4.910152 13.595663 3.840489 21 C 6.157876 2.211129 1.323783 12.683722 3.514749 22 C 2.317768 6.443166 7.921003 7.769478 4.746034 23 C 7.395146 5.195932 4.988352 14.526016 4.326239 24 C 2.450795 6.919120 8.862101 5.400645 5.557334 25 C 6.582838 1.328216 1.355050 12.298562 4.068041 26 C 3.741173 8.000819 9.856679 4.835828 6.807483 27 C 2.832404 6.926037 9.045108 4.838267 5.693699 28 C 4.876674 8.935374 10.883193 3.515067 7.930554 29 C 4.216990 7.983265 10.151244 3.516477 6.993787 30 C 5.076207 8.935588 11.027030 2.593290 8.020752 31 C 6.467120 10.104905 12.226482 1.169046 9.345558 32 H 3.324040 4.947183 5.917422 10.936338 2.138342 33 H 3.084278 2.717811 4.224583 9.604899 2.159665 34 H 4.037035 3.308239 3.924838 11.153274 2.202449 35 H 2.743695 5.335434 7.079621 9.256720 2.812323 36 H 4.020952 5.490824 6.759186 11.002989 2.756682 37 H 3.187648 6.413274 7.840380 10.020126 3.494225 38 H 3.838274 2.038673 4.131248 9.866697 1.932921 39 H 5.240007 3.573864 4.855021 11.538842 2.711059 40 H 7.610919 5.825226 5.183175 15.114440 4.721246 41 H 7.551751 5.213479 5.541960 13.995818 4.712569 42 H 6.457241 3.238486 2.154394 13.233513 3.899449 43 H 3.360556 7.262907 8.640216 7.730283 5.754008 44 H 7.314646 2.102199 2.147201 12.561987 4.908991 45 H 4.100114 8.276415 9.963812 5.639505 7.050079 46 H 2.452199 6.297018 8.460649 5.658891 4.963697 47 H 5.843761 9.823152 11.703643 3.494216 8.888557 48 H 4.849093 8.241503 10.472127 3.496450 7.363031 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054448 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178976 3.076510 1.394687 3.840832 4.498467 17 C 3.554207 3.652248 1.396526 3.585367 4.891538 18 C 3.666754 4.443555 5.892077 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860580 5.836916 20 C 4.733895 4.810156 2.440669 4.650779 6.150311 21 C 4.799307 2.533271 3.409326 5.987164 5.401161 22 C 3.907438 4.472045 6.144194 4.791361 2.435700 23 C 5.075477 5.078754 2.796742 5.174816 6.523877 24 C 4.929267 5.612279 7.043203 5.291772 3.578521 25 C 5.597458 3.470964 4.016400 6.502308 6.177641 26 C 6.158812 6.676638 8.310784 6.602595 4.722288 27 C 5.217985 5.990162 7.112415 5.282629 4.125630 28 C 7.352488 7.846719 9.432076 7.661891 5.971454 29 C 6.581232 7.269507 8.390756 6.553407 5.510041 30 C 7.543391 8.116184 9.476992 7.649441 6.310358 31 C 8.914995 9.452434 10.782004 8.945768 7.717239 32 H 1.096379 2.809302 2.637340 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896847 4.205598 3.037658 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739742 39 H 3.730397 3.896516 2.129708 3.573046 4.903321 40 H 5.176673 5.056831 3.427832 5.653407 6.488455 41 H 5.612639 5.724446 3.426226 5.347133 7.002658 42 H 4.941216 2.867765 3.712232 6.209788 5.539169 43 H 4.943453 5.324439 7.137461 5.843311 3.496614 44 H 6.457748 4.454050 4.810887 7.231137 7.034322 45 H 6.338840 6.761345 8.540903 6.942071 4.844964 46 H 4.567544 5.471491 6.301935 4.475493 3.721918 47 H 8.291874 8.708195 10.399956 8.656252 6.867475 48 H 7.049920 7.769065 8.674543 6.855083 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648015 6.784561 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123765 2.426547 0.000000 21 C 3.395872 4.142373 6.901443 4.112377 4.757990 22 C 6.637475 7.236831 1.376635 7.997550 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777550 1.464053 9.279222 9.145912 25 C 4.555269 4.141211 7.402561 5.147151 4.772822 26 C 9.119376 9.112918 2.504135 10.485825 10.482032 27 C 8.177470 7.608717 2.480616 9.467586 8.970192 28 C 10.328998 10.123768 3.773060 11.685437 11.502516 29 C 9.504393 8.787960 3.757789 10.777394 10.137610 30 C 10.511774 9.987390 4.271285 11.827914 11.355519 31 C 11.860748 11.211997 5.695518 13.161788 12.568879 32 H 2.769802 3.845163 4.308265 3.996911 4.817426 33 H 4.133941 4.468126 3.674707 5.458588 5.720900 34 H 2.955157 4.205162 4.693663 4.242412 5.208820 35 H 4.558666 3.783998 4.074852 5.578108 4.945088 36 H 3.377300 2.952939 5.332104 4.160199 3.806466 37 H 4.572873 4.587811 4.289063 5.535649 5.543291 38 H 3.977921 2.869581 4.925988 5.027859 4.181228 39 H 3.351148 1.084854 6.558331 3.869978 2.150147 40 H 2.153824 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165637 8.884541 3.400985 1.083687 42 H 3.303271 4.634476 7.132641 3.951463 5.137390 43 H 7.549013 8.268457 2.220627 8.900426 9.533498 44 H 5.435700 4.670065 8.140785 5.901956 5.185269 45 H 9.208058 9.472200 2.734129 10.582420 10.820461 46 H 7.442717 6.680476 2.669893 8.682170 8.022866 47 H 11.245544 11.139759 4.649465 12.613174 12.519470 48 H 9.872263 8.904760 4.627747 11.087067 10.215581 21 22 23 24 25 21 C 0.000000 22 C 6.811105 0.000000 23 C 4.722876 8.821897 0.000000 24 C 7.996776 2.533622 9.796993 0.000000 25 C 2.085475 7.657781 5.221343 8.220966 0.000000 26 C 8.975486 3.014771 11.080917 1.403953 9.264533 27 C 8.321534 3.777363 9.792278 1.403565 8.229483 28 C 10.092219 4.397544 12.196663 2.425998 10.185461 29 C 9.513378 4.954632 11.033940 2.425622 9.250069 30 C 10.345820 5.213842 12.184908 2.807357 10.186930 31 C 11.616270 6.613816 13.459097 4.231600 11.321726 32 H 4.772645 4.222299 4.852611 5.680371 5.927182 33 H 3.264011 3.769294 6.109436 4.736191 3.892636 34 H 2.652282 4.406689 5.197037 5.998945 4.134156 35 H 6.309801 4.890730 5.710080 4.854157 6.499102 36 H 5.958637 5.810163 4.312571 6.358183 6.442502 37 H 6.869786 4.717845 5.938925 5.299189 7.528156 38 H 3.745075 5.584297 5.076465 5.663490 3.233278 39 H 4.629569 7.201733 3.375180 7.383946 4.209400 40 H 4.574243 8.514417 2.162356 10.004797 5.852253 41 H 5.586791 9.381021 2.143888 9.809197 5.274926 42 H 1.081554 6.846026 4.821673 8.337677 3.146735 43 H 7.523381 1.080755 9.788470 2.939534 8.433293 44 H 3.129727 8.504564 5.764407 8.833672 1.080923 45 H 9.005017 2.708027 11.298373 2.163430 9.504578 46 H 7.782754 4.046318 8.907659 2.146451 7.601028 47 H 10.900590 5.056251 13.175969 3.410023 11.046195 48 H 9.934455 5.899853 11.211953 3.409771 9.474769 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735350 5.166377 6.872735 6.404058 7.171917 34 H 6.956582 6.575476 8.215449 7.894661 8.640309 35 H 6.226720 4.586531 7.153573 5.775487 6.968959 36 H 7.682809 6.278816 8.727842 7.515739 8.663369 37 H 6.519634 5.389827 7.583613 6.632981 7.641422 38 H 6.927846 5.446736 7.823046 6.541515 7.662189 39 H 8.748699 7.039741 9.653297 8.129160 9.385666 40 H 11.154117 10.297141 12.400800 11.633083 12.630125 41 H 11.172547 9.499904 12.119432 10.590050 11.862574 42 H 9.256850 8.806838 10.449852 10.052400 10.822177 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877915 8.708831 10.700171 9.626704 10.592050 45 H 1.085879 3.403590 2.131877 3.873018 3.392081 46 H 3.392733 1.084591 3.873161 2.148265 3.401697 47 H 2.147277 3.873561 1.084914 3.408049 2.157971 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496293 3.322719 0.000000 34 H 10.015303 2.573378 1.777339 0.000000 35 H 8.202849 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501377 4.733328 4.522686 1.773713 37 H 8.933017 2.490406 4.906461 4.844690 1.770885 38 H 8.846694 4.030152 2.546844 3.489040 3.451412 39 H 10.543548 4.291760 4.499010 4.655551 3.447616 40 H 13.989545 4.534225 6.139616 4.712631 6.464806 41 H 13.013340 5.791104 6.570405 6.212675 5.494454 42 H 12.137109 4.677308 3.659668 2.547463 6.692969 43 H 6.614333 5.159861 4.579378 5.161724 5.956006 44 H 11.643553 6.868880 4.780345 5.186066 7.113411 45 H 4.581467 6.831857 5.836677 6.879804 6.724147 46 H 4.597562 5.566275 4.771421 6.149449 3.667674 47 H 2.672230 8.948435 7.712738 9.011775 8.193167 48 H 2.672943 8.043783 6.960578 8.488085 5.961140 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083325 4.625390 2.398787 0.000000 40 H 4.981853 6.206339 6.002940 4.952652 0.000000 41 H 4.464242 6.232583 4.736018 2.502791 4.298688 42 H 6.172137 6.983528 4.554549 5.284780 4.175701 43 H 6.857747 5.700976 6.556986 8.253641 9.350878 44 H 7.131938 8.289314 3.756050 4.579044 6.635396 45 H 8.023996 6.801495 7.374102 9.220028 11.163681 46 H 5.405976 4.698916 4.639164 6.058597 9.561182 47 H 9.732453 8.534013 8.815033 10.695678 13.291428 48 H 7.733719 6.990718 6.712415 8.144525 11.997704 41 42 43 44 45 41 H 0.000000 42 H 6.054773 0.000000 43 H 10.419955 7.491928 0.000000 44 H 5.486375 4.162770 9.282237 0.000000 45 H 11.585196 9.171549 2.222065 10.192528 0.000000 46 H 8.503491 8.320230 4.795484 8.055586 4.295547 47 H 13.159176 11.216396 4.678928 11.566470 2.457333 48 H 10.562767 10.552440 6.336886 9.750816 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933907 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2923679568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1359 786. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000926 -0.000004981 -0.000002142 2 9 -0.000000617 -0.000003249 -0.000002972 3 9 0.000000601 0.000002508 -0.000004153 4 8 0.000000450 0.000002174 0.000000595 5 7 -0.000000563 -0.000001699 0.000002916 6 7 -0.000000030 -0.000000479 -0.000000996 7 7 0.000000473 0.000000728 0.000004732 8 7 -0.000000063 -0.000001355 0.000005336 9 7 0.000000642 0.000003290 0.000004595 10 6 0.000000049 0.000000139 -0.000000628 11 6 -0.000000064 -0.000000450 -0.000002778 12 6 -0.000000428 -0.000002045 0.000001141 13 6 0.000000187 0.000000771 -0.000001485 14 6 0.000000423 0.000001714 -0.000004420 15 6 -0.000000276 -0.000001344 -0.000002010 16 6 -0.000000247 -0.000000958 -0.000002668 17 6 0.000000657 0.000003122 -0.000001449 18 6 -0.000000378 -0.000001966 -0.000000528 19 6 -0.000000022 -0.000000399 -0.000003638 20 6 0.000000710 0.000003719 -0.000002253 21 6 -0.000000757 -0.000002811 0.000003159 22 6 -0.000000909 -0.000004059 -0.000000874 23 6 0.000000442 0.000001934 -0.000003234 24 6 -0.000000177 -0.000000814 0.000000618 25 6 -0.000000474 -0.000000321 0.000005270 26 6 -0.000000469 -0.000002213 0.000001255 27 6 0.000000361 0.000001719 0.000001127 28 6 -0.000000240 -0.000001175 0.000002189 29 6 0.000000605 0.000002789 0.000002159 30 6 0.000000267 0.000001333 0.000002708 31 6 0.000000268 0.000002338 0.000003841 32 1 -0.000000354 -0.000001895 -0.000003912 33 1 -0.000000474 -0.000002140 0.000002153 34 1 -0.000000778 -0.000003714 0.000000246 35 1 0.000000676 0.000003093 -0.000003383 36 1 0.000000558 0.000002482 -0.000005084 37 1 0.000000326 0.000001225 -0.000006042 38 1 0.000000443 0.000002260 0.000002221 39 1 0.000000945 0.000004480 -0.000000578 40 1 -0.000000287 -0.000001795 -0.000004435 41 1 0.000001172 0.000005569 -0.000002099 42 1 -0.000000924 -0.000004366 0.000002216 43 1 -0.000001174 -0.000005759 -0.000000530 44 1 0.000000256 0.000001556 0.000007002 45 1 -0.000000866 -0.000004152 0.000000994 46 1 0.000000584 0.000002803 0.000000606 47 1 -0.000000529 -0.000002296 0.000002774 48 1 0.000000932 0.000004690 0.000002439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007002 RMS 0.000002397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000052 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 32 DE= -3.55D-11 DEPred=-8.59D-12 R= 4.13D+00 Trust test= 4.13D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00263 0.00279 0.00486 0.00514 Eigenvalues --- 0.00696 0.00993 0.01309 0.01508 0.01567 Eigenvalues --- 0.01590 0.01802 0.01881 0.02030 0.02042 Eigenvalues --- 0.02116 0.02124 0.02131 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02212 0.02236 Eigenvalues --- 0.02245 0.02258 0.02269 0.02278 0.02373 Eigenvalues --- 0.02409 0.02460 0.02990 0.03143 0.03945 Eigenvalues --- 0.04839 0.04926 0.05193 0.05494 0.05635 Eigenvalues --- 0.05680 0.05821 0.05972 0.06261 0.06557 Eigenvalues --- 0.07276 0.08311 0.08404 0.09420 0.12044 Eigenvalues --- 0.14542 0.15754 0.15924 0.15976 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16018 0.16073 0.16195 0.16355 0.17142 Eigenvalues --- 0.17951 0.19136 0.20011 0.21028 0.22020 Eigenvalues --- 0.22451 0.22897 0.23450 0.23832 0.24143 Eigenvalues --- 0.24252 0.24445 0.24735 0.24963 0.24977 Eigenvalues --- 0.25079 0.25473 0.26107 0.26451 0.26981 Eigenvalues --- 0.27803 0.28272 0.29824 0.31469 0.32183 Eigenvalues --- 0.32925 0.33506 0.33874 0.34120 0.34385 Eigenvalues --- 0.34456 0.34534 0.34605 0.34904 0.35347 Eigenvalues --- 0.35370 0.35396 0.35450 0.35518 0.35593 Eigenvalues --- 0.35682 0.35847 0.35961 0.36526 0.36705 Eigenvalues --- 0.37522 0.40853 0.41465 0.41985 0.42290 Eigenvalues --- 0.43138 0.43401 0.44946 0.45425 0.46142 Eigenvalues --- 0.46353 0.46741 0.47051 0.47379 0.47475 Eigenvalues --- 0.47960 0.48756 0.50326 0.51178 0.51419 Eigenvalues --- 0.52375 0.53023 0.54387 0.55392 0.59456 Eigenvalues --- 0.63394 0.64370 1.22493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.34310801D-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= 1.00932578D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 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0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D103 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D104 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D105 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D106 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D107 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D108 -3.13974 -0.00000 0.00000 0.00000 0.00000 -3.13974 D109 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D111 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D112 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00147 D113 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D114 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D117 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D120 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.753141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472902 2.591662 2 9 0 -3.556751 -1.012209 1.734253 3 9 0 -6.955568 -0.992645 -1.493795 4 8 0 -0.810246 0.377283 -1.214069 5 7 0 -2.235619 1.998447 0.849179 6 7 0 1.595688 -1.030318 0.201464 7 7 0 -2.017949 2.782756 -0.241232 8 7 0 -3.912010 3.418888 0.836703 9 7 0 8.778249 0.623469 -1.724931 10 6 0 -1.520869 -0.153327 -0.117485 11 6 0 -0.845206 -1.510788 0.243362 12 6 0 -1.409799 0.829736 1.070456 13 6 0 -2.986927 -0.390482 -0.483530 14 6 0 -0.756612 -2.417714 -0.979194 15 6 0 0.511450 -1.321222 0.856836 16 6 0 -3.938724 -0.807457 0.446722 17 6 0 -3.444479 -0.186693 -1.787141 18 6 0 2.682265 -0.902063 1.038021 19 6 0 -5.273558 -1.016219 0.142529 20 6 0 -4.773423 -0.384852 -2.146438 21 6 0 -3.372118 2.383636 1.460539 22 6 0 2.406594 -1.104598 2.371478 23 6 0 -5.667465 -0.797249 -1.169841 24 6 0 3.989623 -0.576475 0.465083 25 6 0 -3.052094 3.614792 -0.192047 26 6 0 5.137298 -0.464387 1.265935 27 6 0 4.112198 -0.369044 -0.917647 28 6 0 6.366365 -0.156423 0.710285 29 6 0 5.337374 -0.060807 -1.484608 30 6 0 6.477968 0.048460 -0.674588 31 6 0 7.741155 0.364460 -1.251626 32 1 0 -1.489421 -1.977498 0.997825 33 1 0 -0.366614 1.145279 1.165273 34 1 0 -1.728064 0.376280 2.010276 35 1 0 -0.107645 -1.970309 -1.733201 36 1 0 -1.745554 -2.573575 -1.417951 37 1 0 -0.345412 -3.391303 -0.703505 38 1 0 -1.053967 1.317884 -1.280981 39 1 0 -2.721840 0.130885 -2.531348 40 1 0 -5.976834 -1.334804 0.901658 41 1 0 -5.117814 -0.224571 -3.161368 42 1 0 -3.750055 1.889225 2.345118 43 1 0 3.078932 -1.066117 3.216766 44 1 0 -3.177403 4.395985 -0.928546 45 1 0 5.071036 -0.621840 2.338293 46 1 0 3.225986 -0.453640 -1.537171 47 1 0 7.247356 -0.072883 1.337912 48 1 0 5.422592 0.097767 -2.554609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414894 0.000000 3 F 8.734406 4.687497 0.000000 4 O 4.509947 4.262227 6.302374 0.000000 5 N 4.898727 3.404819 6.059213 2.986109 0.000000 6 N 2.573896 5.375630 8.717758 3.126275 4.926649 7 N 5.813325 4.546670 6.340555 2.862037 1.360704 8 N 6.981352 4.535021 5.844320 4.803952 2.197292 9 N 9.353522 12.914861 15.818288 9.605250 11.393941 10 C 3.772982 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134297 6.373594 2.385401 3.822956 12 C 3.504117 2.905648 6.375893 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420969 2.836821 14 C 3.988997 4.144758 6.381433 2.805361 5.003288 15 C 1.757641 4.173202 7.835163 2.986712 4.308904 16 C 5.198379 1.358515 3.591830 3.734863 3.306907 17 C 6.198211 3.618604 3.614326 2.754208 3.631303 18 C 2.544640 6.278710 9.965246 4.348135 5.712636 19 C 6.517989 2.341159 2.346757 4.868609 4.337815 20 C 7.357735 4.115049 2.357353 4.142093 4.592851 21 C 5.756749 3.411857 5.741817 4.212144 1.346759 22 C 1.711739 5.998006 10.129311 5.039859 5.787610 23 C 7.468803 3.596538 1.342510 4.997405 4.865175 24 C 3.977970 7.664752 11.126887 5.173776 6.747696 25 C 6.934398 5.037306 6.177388 4.068399 2.088864 26 C 4.693328 8.723871 12.415014 6.498624 7.784546 27 C 4.984116 8.139964 11.100282 4.987517 7.001534 28 C 6.068092 10.012448 13.528900 7.449277 8.868872 29 C 6.297498 9.506403 12.328213 6.169145 8.187632 30 C 6.767432 10.374156 13.498699 7.315547 9.058196 31 C 8.187175 11.766621 14.761234 8.551493 10.325663 32 H 2.794236 2.397491 6.087435 3.301325 4.048092 33 H 3.183582 3.893003 7.419951 2.539271 2.078700 34 H 3.145770 2.312615 6.440439 3.352430 2.058442 35 H 4.436956 4.983726 6.921501 2.504862 5.191145 36 H 4.849107 3.956601 5.445120 3.102246 5.126736 37 H 3.967020 4.681394 7.076177 3.831317 5.918878 38 H 5.102783 4.559046 6.341351 0.973965 2.529239 39 H 6.392782 4.494340 4.501476 2.334551 3.892578 40 H 6.936780 2.579551 2.610208 5.839621 5.010988 41 H 8.311510 5.198500 2.597706 4.765432 5.416027 42 H 5.622347 2.971336 5.772151 4.857597 2.131497 43 H 2.445901 6.799489 11.085395 6.069712 6.575825 44 H 7.890270 6.040113 6.605404 4.672784 3.129768 45 H 4.411811 8.657712 12.627811 6.943127 7.903834 46 H 4.921289 7.551142 10.195903 4.133522 6.444884 47 H 6.764165 10.852104 14.511635 8.464054 9.718852 48 H 7.126625 10.012741 12.471293 6.381493 8.593402 6 7 8 9 10 6 N 0.000000 7 N 5.271991 0.000000 8 N 7.108706 2.270258 0.000000 9 N 7.618083 11.109535 13.244584 0.000000 10 C 3.253271 2.980433 4.403265 10.452709 0.000000 11 C 2.488086 4.477128 5.836013 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566601 1.545948 13 C 4.677496 3.326719 4.136434 11.873859 1.529561 14 C 2.975254 5.401893 6.878949 10.035860 2.540488 15 C 1.299888 4.944314 6.483521 8.876222 2.538425 16 C 5.544324 4.129441 4.244383 12.980178 2.567535 17 C 5.483570 3.639017 4.483676 12.249707 2.547379 18 C 1.377290 6.107896 7.886420 6.864559 4.422911 19 C 6.869513 5.017815 4.691040 14.269872 3.859386 20 C 6.818713 4.610443 4.910152 13.595668 3.840489 21 C 6.157877 2.211129 1.323783 12.683723 3.514749 22 C 2.317768 6.443163 7.920999 7.769477 4.746032 23 C 7.395147 5.195933 4.988351 14.526019 4.326239 24 C 2.450795 6.919121 8.862101 5.400645 5.557335 25 C 6.582840 1.328216 1.355050 12.298567 4.068038 26 C 3.741173 8.000816 9.856676 4.835828 6.807482 27 C 2.832404 6.926044 9.045114 4.838266 5.693702 28 C 4.876674 8.935372 10.883190 3.515067 7.930554 29 C 4.216990 7.983271 10.151250 3.516476 6.993789 30 C 5.076207 8.935590 11.027031 2.593290 8.020753 31 C 6.467120 10.104908 12.226484 1.169046 9.345559 32 H 3.324040 4.947183 5.917421 10.936337 2.138342 33 H 3.084279 2.717811 4.224582 9.604899 2.159665 34 H 4.037034 3.308238 3.924838 11.153272 2.202449 35 H 2.743694 5.335434 7.079621 9.256720 2.812323 36 H 4.020951 5.490823 6.759186 11.002988 2.756682 37 H 3.187647 6.413274 7.840380 10.020125 3.494225 38 H 3.838277 2.038673 4.131248 9.866700 1.932921 39 H 5.240011 3.573865 4.855021 11.538847 2.711059 40 H 7.610918 5.825226 5.183175 15.114439 4.721246 41 H 7.551754 5.213480 5.541960 13.995824 4.712570 42 H 6.457240 3.238486 2.154394 13.233512 3.899449 43 H 3.360556 7.262903 8.640211 7.730283 5.754007 44 H 7.314648 2.102199 2.147200 12.561994 4.908988 45 H 4.100114 8.276409 9.963804 5.639505 7.050076 46 H 2.452199 6.297029 8.460659 5.658890 4.963702 47 H 5.843761 9.823148 11.703637 3.494216 8.888556 48 H 4.849093 8.241513 10.472136 3.496450 7.363034 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891963 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840833 4.498466 17 C 3.554207 3.652248 1.396527 3.585368 4.891538 18 C 3.666754 4.443554 5.892077 4.265236 2.218324 19 C 4.457024 4.381465 2.451974 4.860581 5.836915 20 C 4.733895 4.810156 2.440669 4.650780 6.150311 21 C 4.799306 2.533271 3.409326 5.987164 5.401160 22 C 3.907438 4.472042 6.144192 4.791362 2.435700 23 C 5.075477 5.078754 2.796742 5.174817 6.523876 24 C 4.929267 5.612278 7.043204 5.291772 3.578521 25 C 5.597455 3.470963 4.016395 6.502305 6.177640 26 C 6.158812 6.676635 8.310784 6.602596 4.722288 27 C 5.217985 5.990165 7.112418 5.282627 4.125630 28 C 7.352488 7.846716 9.432076 7.661892 5.971454 29 C 6.581232 7.269510 8.390759 6.553405 5.510041 30 C 7.543391 8.116183 9.476993 7.649441 6.310358 31 C 8.914995 9.452434 10.782006 8.945767 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636239 34 H 2.731748 1.090952 2.896847 4.205598 3.037657 35 H 2.159156 4.170893 3.513943 1.090805 2.740965 36 H 2.167972 4.229353 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739743 39 H 3.730397 3.896517 2.129708 3.573047 4.903323 40 H 5.176672 5.056831 3.427832 5.653408 6.488453 41 H 5.612639 5.724446 3.426226 5.347134 7.002658 42 H 4.941216 2.867765 3.712233 6.209789 5.539168 43 H 4.943453 5.324435 7.137459 5.843312 3.496614 44 H 6.457745 4.454050 4.810881 7.231133 7.034321 45 H 6.338840 6.761340 8.540901 6.942073 4.844964 46 H 4.567544 5.471497 6.301939 4.475490 3.721918 47 H 8.291874 8.708191 10.399955 8.656253 6.867475 48 H 7.049920 7.769069 8.674547 6.855081 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648013 6.784563 0.000000 19 C 1.384882 2.785187 8.006876 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395871 4.142372 6.901442 4.112376 4.757989 22 C 6.637472 7.236831 1.376635 7.997547 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931732 7.777553 1.464053 9.279221 9.145914 25 C 4.555264 4.141205 7.402562 5.147146 4.772816 26 C 9.119374 9.112919 2.504135 10.485823 10.482033 27 C 8.177472 7.608721 2.480616 9.467588 8.970197 28 C 10.328996 10.123770 3.773060 11.685436 11.502518 29 C 9.504394 8.787965 3.757788 10.777396 10.137615 30 C 10.511774 9.987393 4.271285 11.827915 11.355522 31 C 11.860748 11.212001 5.695518 13.161789 12.568883 32 H 2.769800 3.845162 4.308265 3.996909 4.817424 33 H 4.133941 4.468127 3.674706 5.458588 5.720900 34 H 2.955157 4.205163 4.693660 4.242412 5.208820 35 H 4.558667 3.784000 4.074853 5.578109 4.945090 36 H 3.377302 2.952940 5.332104 4.160200 3.806467 37 H 4.572873 4.587811 4.289063 5.535650 5.543292 38 H 3.977921 2.869582 4.925989 5.027859 4.181230 39 H 3.351148 1.084854 6.558334 3.869978 2.150147 40 H 2.153824 3.867896 8.670978 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303271 4.634476 7.132639 3.951463 5.137390 43 H 7.549010 8.268456 2.220627 8.900422 9.533497 44 H 5.435695 4.670059 8.140787 5.901950 5.185262 45 H 9.208055 9.472200 2.734129 10.582417 10.820460 46 H 7.442720 6.680483 2.669893 8.682173 8.022872 47 H 11.245541 11.139760 4.649465 12.613172 12.519471 48 H 9.872266 8.904767 4.627747 11.087071 10.215588 21 22 23 24 25 21 C 0.000000 22 C 6.811101 0.000000 23 C 4.722875 8.821895 0.000000 24 C 7.996776 2.533622 9.796994 0.000000 25 C 2.085474 7.657779 5.221337 8.220968 0.000000 26 C 8.975482 3.014771 11.080917 1.403953 9.264532 27 C 8.321538 3.777363 9.792282 1.403565 8.229491 28 C 10.092216 4.397543 12.196664 2.425998 10.185462 29 C 9.513382 4.954632 11.033944 2.425622 9.250077 30 C 10.345820 5.213842 12.184910 2.807356 10.186935 31 C 11.616271 6.613816 13.459099 4.231600 11.321731 32 H 4.772645 4.222299 4.852609 5.680371 5.927179 33 H 3.264011 3.769291 6.109436 4.736191 3.892637 34 H 2.652282 4.406684 5.197037 5.998943 4.134155 35 H 6.309801 4.890731 5.710082 4.854157 6.499099 36 H 5.958637 5.810163 4.312572 6.358183 6.442497 37 H 6.869785 4.717847 5.938925 5.299188 7.528153 38 H 3.745074 5.584296 5.076466 5.663492 3.233276 39 H 4.629569 7.201734 3.375180 7.383949 4.209395 40 H 4.574242 8.514413 2.162356 10.004796 5.852247 41 H 5.586790 9.381021 2.143888 9.809200 5.274920 42 H 1.081554 6.846021 4.821674 8.337675 3.146735 43 H 7.523375 1.080755 9.788467 2.939534 8.433291 44 H 3.129727 8.504563 5.764400 8.833675 1.080923 45 H 9.005009 2.708027 11.298371 2.163430 9.504574 46 H 7.782762 4.046318 8.907664 2.146451 7.601039 47 H 10.900585 5.056251 13.175968 3.410023 11.046193 48 H 9.934462 5.899852 11.211958 3.409771 9.474780 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512743 8.389324 33 H 5.735347 5.166380 6.872732 6.404061 7.171917 34 H 6.956577 6.575477 8.215445 7.894661 8.640308 35 H 6.226721 4.586530 7.153574 5.775486 6.968959 36 H 7.682810 6.278815 8.727843 7.515738 8.663369 37 H 6.519635 5.389824 7.583615 6.632978 7.641421 38 H 6.927845 5.446742 7.823046 6.541521 7.662192 39 H 8.748701 7.039747 9.653301 8.129167 9.385671 40 H 11.154114 10.297142 12.400797 11.633084 12.630125 41 H 11.172549 9.499910 12.119435 10.590057 11.862579 42 H 9.256845 8.806840 10.449848 10.052403 10.822176 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877915 8.708840 10.700172 9.626714 10.592055 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496293 3.322720 0.000000 34 H 10.015301 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263227 4.705938 0.000000 36 H 9.932641 2.501377 4.733328 4.522686 1.773713 37 H 8.933015 2.490406 4.906461 4.844689 1.770885 38 H 8.846697 4.030152 2.546843 3.489040 3.451411 39 H 10.543553 4.291759 4.499011 4.655551 3.447618 40 H 13.989544 4.534223 6.139615 4.712631 6.464807 41 H 13.013345 5.791103 6.570405 6.212675 5.494456 42 H 12.137108 4.677308 3.659668 2.547463 6.692969 43 H 6.614332 5.159862 4.579375 5.161719 5.956007 44 H 11.643559 6.868877 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836671 6.879797 6.724149 46 H 4.597562 5.566274 4.771427 6.149452 3.667671 47 H 2.672229 8.948435 7.712733 9.011769 8.193168 48 H 2.672943 8.043782 6.960582 8.488087 5.961138 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954808 4.797080 0.000000 39 H 3.083325 4.625390 2.398789 0.000000 40 H 4.981854 6.206339 6.002940 4.952652 0.000000 41 H 4.464242 6.232584 4.736019 2.502791 4.298688 42 H 6.172138 6.983528 4.554549 5.284780 4.175701 43 H 6.857748 5.700978 6.556985 8.253641 9.350873 44 H 7.131933 8.289310 3.756047 4.579037 6.635390 45 H 8.023998 6.801498 7.374100 9.220029 11.163677 46 H 5.405973 4.698909 4.639174 6.058605 9.561184 47 H 9.732455 8.534016 8.815032 10.695680 13.291425 48 H 7.733717 6.990713 6.712423 8.144533 11.997706 41 42 43 44 45 41 H 0.000000 42 H 6.054774 0.000000 43 H 10.419954 7.491922 0.000000 44 H 5.486367 4.162769 9.282235 0.000000 45 H 11.585196 9.171541 2.222065 10.192524 0.000000 46 H 8.503499 8.320237 4.795484 8.055599 4.295547 47 H 13.159178 11.216389 4.678927 11.566469 2.457333 48 H 10.562775 10.552445 6.336886 9.750829 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933910 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2924395727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 4.78D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1352 250. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001202 -0.000004517 -0.000001938 2 9 -0.000000660 -0.000003234 -0.000003000 3 9 0.000000723 0.000002538 -0.000004137 4 8 0.000000454 0.000001961 0.000000546 5 7 -0.000000366 -0.000001714 0.000003508 6 7 -0.000000012 -0.000000304 -0.000000746 7 7 -0.000000109 0.000000078 0.000003884 8 7 -0.000000454 -0.000002236 0.000004656 9 7 0.000000640 0.000003274 0.000004596 10 6 0.000000187 0.000000161 -0.000000618 11 6 -0.000000029 -0.000000600 -0.000002789 12 6 -0.000000419 -0.000002068 0.000001147 13 6 0.000000306 0.000000763 -0.000001377 14 6 0.000000443 0.000001725 -0.000004435 15 6 -0.000000066 -0.000001690 -0.000002290 16 6 -0.000000453 -0.000001034 -0.000002510 17 6 0.000000588 0.000003164 -0.000001619 18 6 -0.000000517 -0.000001718 -0.000000834 19 6 0.000000054 -0.000000357 -0.000003728 20 6 0.000000627 0.000003700 -0.000002245 21 6 -0.000000743 -0.000002372 0.000003243 22 6 -0.000000692 -0.000004449 -0.000000957 23 6 0.000000377 0.000001889 -0.000003155 24 6 -0.000000219 -0.000000770 0.000000654 25 6 0.000000069 0.000000891 0.000006191 26 6 -0.000000600 -0.000002240 0.000001261 27 6 0.000000327 0.000001692 0.000001193 28 6 -0.000000247 -0.000001175 0.000002352 29 6 0.000000451 0.000002730 0.000002088 30 6 0.000000203 0.000001320 0.000002667 31 6 0.000000481 0.000002419 0.000003749 32 1 -0.000000362 -0.000001878 -0.000003893 33 1 -0.000000395 -0.000002138 0.000002159 34 1 -0.000000777 -0.000003740 0.000000297 35 1 0.000000668 0.000003090 -0.000003377 36 1 0.000000531 0.000002484 -0.000005095 37 1 0.000000315 0.000001242 -0.000006040 38 1 0.000000376 0.000002366 0.000002236 39 1 0.000001018 0.000004516 -0.000000611 40 1 -0.000000263 -0.000001787 -0.000004453 41 1 0.000001199 0.000005572 -0.000002100 42 1 -0.000000843 -0.000004348 0.000002178 43 1 -0.000001131 -0.000005819 -0.000000469 44 1 0.000000269 0.000001540 0.000006969 45 1 -0.000000850 -0.000004162 0.000000998 46 1 0.000000631 0.000002826 0.000000623 47 1 -0.000000474 -0.000002298 0.000002806 48 1 0.000000946 0.000004708 0.000002412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006969 RMS 0.000002399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000073 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 33 DE= 5.46D-12 DEPred=-7.75D-12 R=-7.04D-01 Trust test=-7.04D-01 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00264 0.00279 0.00486 0.00514 Eigenvalues --- 0.00694 0.00993 0.01310 0.01510 0.01565 Eigenvalues --- 0.01591 0.01802 0.01882 0.02030 0.02042 Eigenvalues --- 0.02116 0.02124 0.02131 0.02153 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02212 0.02236 Eigenvalues --- 0.02246 0.02258 0.02269 0.02278 0.02373 Eigenvalues --- 0.02403 0.02459 0.02982 0.03195 0.03944 Eigenvalues --- 0.04832 0.04933 0.05209 0.05495 0.05635 Eigenvalues --- 0.05680 0.05838 0.05987 0.06266 0.06562 Eigenvalues --- 0.07278 0.08313 0.08404 0.09420 0.12042 Eigenvalues --- 0.14544 0.15755 0.15915 0.15974 0.15998 Eigenvalues --- 0.16000 0.16000 0.16005 0.16006 0.16012 Eigenvalues --- 0.16017 0.16073 0.16198 0.16353 0.17159 Eigenvalues --- 0.17952 0.19137 0.20020 0.21023 0.22020 Eigenvalues --- 0.22452 0.22890 0.23448 0.23837 0.24163 Eigenvalues --- 0.24255 0.24452 0.24735 0.24955 0.24965 Eigenvalues --- 0.25089 0.25451 0.26105 0.26458 0.26958 Eigenvalues --- 0.27808 0.28273 0.29824 0.31460 0.32184 Eigenvalues --- 0.32921 0.33514 0.33902 0.34149 0.34386 Eigenvalues --- 0.34460 0.34529 0.34605 0.34905 0.35352 Eigenvalues --- 0.35371 0.35397 0.35448 0.35517 0.35594 Eigenvalues --- 0.35681 0.35841 0.35972 0.36537 0.36719 Eigenvalues --- 0.37531 0.40847 0.41460 0.41967 0.42292 Eigenvalues --- 0.43162 0.43386 0.44929 0.45442 0.46149 Eigenvalues --- 0.46292 0.46739 0.47053 0.47379 0.47481 Eigenvalues --- 0.47959 0.48794 0.50335 0.51307 0.51421 Eigenvalues --- 0.52395 0.53022 0.54371 0.55364 0.59454 Eigenvalues --- 0.63411 0.64379 1.22470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.74729319D-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= 1.00924645D-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 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 -0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 -0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 -0.00000 0.00000 -0.00000 -0.00000 1.86573 A3 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A4 1.91125 -0.00000 0.00000 -0.00000 -0.00000 1.91125 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95266 0.00000 0.00000 0.00000 0.00000 1.95266 A7 1.77915 -0.00000 0.00000 -0.00000 -0.00000 1.77915 A8 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A9 1.86424 -0.00000 0.00000 0.00000 0.00000 1.86424 A10 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A11 1.93393 -0.00000 0.00000 -0.00000 -0.00000 1.93393 A12 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A14 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A15 1.93646 -0.00000 0.00000 -0.00000 -0.00000 1.93646 A16 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A17 1.84973 0.00000 0.00000 -0.00000 -0.00000 1.84973 A18 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A19 1.90995 -0.00000 0.00000 0.00000 0.00000 1.90995 A20 1.87927 0.00000 0.00000 0.00000 0.00000 1.87927 A21 1.93353 0.00000 0.00000 -0.00000 -0.00000 1.93353 A22 1.90104 0.00000 0.00000 0.00000 0.00000 1.90104 A23 1.87626 -0.00000 0.00000 -0.00000 -0.00000 1.87626 A24 1.89497 0.00000 0.00000 -0.00000 -0.00000 1.89497 A25 1.95703 -0.00000 0.00000 -0.00000 -0.00000 1.95703 A26 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A27 2.14224 0.00000 0.00000 0.00000 0.00000 2.14224 A28 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A29 2.02935 -0.00000 0.00000 -0.00000 -0.00000 2.02935 A30 1.92286 0.00000 0.00000 -0.00000 -0.00000 1.92286 A31 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A32 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A33 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A34 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A35 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11174 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A38 2.18477 0.00000 0.00000 0.00000 0.00000 2.18477 A39 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A40 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A41 2.16077 -0.00000 0.00000 -0.00000 -0.00000 2.16077 A42 2.13342 -0.00000 0.00000 -0.00000 -0.00000 2.13342 A43 2.05424 0.00000 0.00000 -0.00000 -0.00000 2.05424 A44 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A47 2.20260 -0.00000 0.00000 -0.00000 -0.00000 2.20260 A48 2.04606 0.00000 0.00000 0.00000 0.00000 2.04606 A49 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A50 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A53 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A54 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A55 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A56 2.21480 0.00000 0.00000 0.00000 0.00000 2.21480 A57 1.92848 -0.00000 0.00000 0.00000 0.00000 1.92848 A58 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A59 2.24950 0.00000 0.00000 0.00000 0.00000 2.24950 A60 2.06875 -0.00000 0.00000 0.00000 0.00000 2.06875 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A64 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A65 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A66 2.01711 -0.00000 0.00000 -0.00000 -0.00000 2.01711 A67 2.11502 -0.00000 0.00000 -0.00000 -0.00000 2.11502 A68 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A73 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 A74 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A75 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A78 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A79 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A80 2.08752 -0.00000 0.00000 -0.00000 -0.00000 2.08752 A81 2.08666 -0.00000 0.00000 -0.00000 -0.00000 2.08666 A82 2.09714 0.00000 0.00000 -0.00000 -0.00000 2.09714 A83 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A84 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00761 -0.00000 0.00000 -0.00001 -0.00001 0.00760 D2 -3.12644 -0.00000 0.00000 -0.00000 -0.00000 -3.12644 D3 -0.00674 0.00000 0.00000 0.00001 0.00001 -0.00674 D4 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D5 -2.86609 0.00000 0.00000 -0.00000 -0.00000 -2.86609 D6 -0.79098 0.00000 0.00000 -0.00000 -0.00000 -0.79098 D7 1.33402 -0.00000 0.00000 -0.00000 -0.00000 1.33402 D8 3.00406 0.00000 0.00000 0.00000 0.00000 3.00406 D9 0.01698 0.00000 0.00000 0.00001 0.00001 0.01699 D10 -1.03561 0.00000 0.00000 0.00000 0.00000 -1.03561 D11 1.04757 0.00000 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-0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.355004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749511 -1.472896 2.591663 2 9 0 -3.556753 -1.012205 1.734254 3 9 0 -6.955567 -0.992642 -1.493795 4 8 0 -0.810247 0.377282 -1.214069 5 7 0 -2.235620 1.998446 0.849179 6 7 0 1.595688 -1.030317 0.201464 7 7 0 -2.017952 2.782754 -0.241233 8 7 0 -3.912014 3.418883 0.836701 9 7 0 8.778250 0.623468 -1.724931 10 6 0 -1.520869 -0.153328 -0.117485 11 6 0 -0.845205 -1.510788 0.243362 12 6 0 -1.409798 0.829736 1.070456 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756612 -2.417715 -0.979194 15 6 0 0.511451 -1.321222 0.856836 16 6 0 -3.938724 -0.807455 0.446722 17 6 0 -3.444478 -0.186694 -1.787141 18 6 0 2.682266 -0.902062 1.038020 19 6 0 -5.273558 -1.016216 0.142529 20 6 0 -4.773422 -0.384852 -2.146439 21 6 0 -3.372120 2.383633 1.460538 22 6 0 2.406595 -1.104599 2.371478 23 6 0 -5.667465 -0.797247 -1.169841 24 6 0 3.989624 -0.576474 0.465083 25 6 0 -3.052094 3.614794 -0.192045 26 6 0 5.137298 -0.464388 1.265935 27 6 0 4.112198 -0.369042 -0.917647 28 6 0 6.366366 -0.156424 0.710285 29 6 0 5.337375 -0.060805 -1.484608 30 6 0 6.477968 0.048460 -0.674588 31 6 0 7.741156 0.364459 -1.251625 32 1 0 -1.489421 -1.977498 0.997826 33 1 0 -0.366613 1.145280 1.165272 34 1 0 -1.728062 0.376280 2.010276 35 1 0 -0.107646 -1.970310 -1.733201 36 1 0 -1.745555 -2.573576 -1.417950 37 1 0 -0.345413 -3.391304 -0.703503 38 1 0 -1.053968 1.317883 -1.280982 39 1 0 -2.721839 0.130883 -2.531348 40 1 0 -5.976835 -1.334799 0.901659 41 1 0 -5.117813 -0.224572 -3.161369 42 1 0 -3.750057 1.889221 2.345116 43 1 0 3.078934 -1.066117 3.216765 44 1 0 -3.177404 4.395986 -0.928543 45 1 0 5.071037 -0.621843 2.338293 46 1 0 3.225986 -0.453637 -1.537171 47 1 0 7.247357 -0.072886 1.337912 48 1 0 5.422592 0.097770 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414895 0.000000 3 F 8.734406 4.687497 0.000000 4 O 4.509945 4.262228 6.302373 0.000000 5 N 4.898722 3.404816 6.059211 2.986110 0.000000 6 N 2.573897 5.375633 8.717758 3.126275 4.926649 7 N 5.813322 4.546667 6.340550 2.862038 1.360704 8 N 6.981348 4.535015 5.844312 4.803952 2.197292 9 N 9.353522 12.914863 15.818288 9.605251 11.393943 10 C 3.772979 2.882956 5.668741 1.410329 2.464841 11 C 2.838851 3.134300 6.373595 2.385401 3.822956 12 C 3.504113 2.905648 6.375892 2.404835 1.448043 13 C 4.958770 2.372721 4.139244 2.420968 2.836820 14 C 3.988998 4.144761 6.381433 2.805361 5.003288 15 C 1.757641 4.173204 7.835164 2.986712 4.308904 16 C 5.198378 1.358515 3.591830 3.734863 3.306905 17 C 6.198209 3.618605 3.614326 2.754207 3.631302 18 C 2.544641 6.278712 9.965245 4.348134 5.712636 19 C 6.517989 2.341159 2.346757 4.868608 4.337812 20 C 7.357734 4.115050 2.357352 4.142091 4.592850 21 C 5.756744 3.411851 5.741813 4.212145 1.346759 22 C 1.711739 5.998008 10.129311 5.039860 5.787611 23 C 7.468802 3.596538 1.342510 4.997404 4.865173 24 C 3.977970 7.664754 11.126887 5.173776 6.747696 25 C 6.934394 5.037304 6.177388 4.068402 2.088865 26 C 4.693327 8.723873 12.415014 6.498625 7.784547 27 C 4.984116 8.139966 11.100282 4.987518 7.001533 28 C 6.068091 10.012450 13.528900 7.449278 8.868873 29 C 6.297498 9.506405 12.328213 6.169146 8.187633 30 C 6.767432 10.374158 13.498699 7.315548 9.058197 31 C 8.187175 11.766623 14.761234 8.551495 10.325664 32 H 2.794236 2.397494 6.087436 3.301325 4.048091 33 H 3.183578 3.893003 7.419951 2.539271 2.078701 34 H 3.145765 2.312615 6.440440 3.352430 2.058442 35 H 4.436957 4.983728 6.921501 2.504862 5.191145 36 H 4.849108 3.956603 5.445120 3.102246 5.126736 37 H 3.967023 4.681397 7.076177 3.831317 5.918878 38 H 5.102781 4.559045 6.341348 0.973965 2.529240 39 H 6.392780 4.494341 4.501476 2.334549 3.892578 40 H 6.936781 2.579551 2.610208 5.839620 5.010985 41 H 8.311509 5.198500 2.597706 4.765431 5.416026 42 H 5.622342 2.971328 5.772146 4.857596 2.131496 43 H 2.445901 6.799491 11.085395 6.069713 6.575827 44 H 7.890266 6.040110 6.605403 4.672787 3.129768 45 H 4.411810 8.657713 12.627810 6.943128 7.903835 46 H 4.921290 7.551144 10.195903 4.133521 6.444884 47 H 6.764164 10.852105 14.511635 8.464055 9.718854 48 H 7.126625 10.012743 12.471294 6.381493 8.593402 6 7 8 9 10 6 N 0.000000 7 N 5.271991 0.000000 8 N 7.108706 2.270258 0.000000 9 N 7.618083 11.109539 13.244588 0.000000 10 C 3.253270 2.980433 4.403264 10.452710 0.000000 11 C 2.488086 4.477128 5.836011 10.051871 1.558663 12 C 3.639766 2.429950 3.608242 10.566601 1.545948 13 C 4.677496 3.326717 4.136430 11.873860 1.529561 14 C 2.975255 5.401893 6.878947 10.035862 2.540488 15 C 1.299888 4.944315 6.483521 8.876222 2.538425 16 C 5.544325 4.129438 4.244377 12.980179 2.567535 17 C 5.483569 3.639016 4.483673 12.249707 2.547379 18 C 1.377289 6.107897 7.886420 6.864559 4.422910 19 C 6.869514 5.017811 4.691032 14.269873 3.859386 20 C 6.818713 4.610440 4.910148 13.595668 3.840489 21 C 6.157876 2.211129 1.323783 12.683725 3.514748 22 C 2.317767 6.443165 7.921000 7.769477 4.746032 23 C 7.395147 5.195929 4.988344 14.526019 4.326239 24 C 2.450795 6.919123 8.862102 5.400645 5.557334 25 C 6.582840 1.328217 1.355050 12.298569 4.068040 26 C 3.741173 8.000818 9.856678 4.835828 6.807481 27 C 2.832405 6.926045 9.045115 4.838266 5.693702 28 C 4.876674 8.935375 10.883193 3.515067 7.930554 29 C 4.216991 7.983273 10.151251 3.516477 6.993789 30 C 5.076208 8.935593 11.027034 2.593290 8.020753 31 C 6.467120 10.104911 12.226487 1.169046 9.345559 32 H 3.324040 4.947182 5.917419 10.936338 2.138342 33 H 3.084278 2.717811 4.224583 9.604898 2.159665 34 H 4.037033 3.308239 3.924838 11.153271 2.202449 35 H 2.743695 5.335435 7.079620 9.256722 2.812323 36 H 4.020952 5.490823 6.759184 11.002990 2.756682 37 H 3.187648 6.413274 7.840378 10.020126 3.494225 38 H 3.838277 2.038674 4.131248 9.866702 1.932921 39 H 5.240009 3.573865 4.855020 11.538847 2.711059 40 H 7.610919 5.825222 5.183165 15.114441 4.721246 41 H 7.551753 5.213477 5.541957 13.995824 4.712569 42 H 6.457239 3.238486 2.154394 13.233514 3.899447 43 H 3.360556 7.262906 8.640213 7.730282 5.754007 44 H 7.314649 2.102199 2.147201 12.561997 4.908990 45 H 4.100114 8.276411 9.963807 5.639505 7.050076 46 H 2.452200 6.297029 8.460658 5.658890 4.963701 47 H 5.843761 9.823152 11.703641 3.494216 8.888556 48 H 4.849094 8.241514 10.472137 3.496450 7.363034 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891963 3.860246 2.486219 0.000000 16 C 3.178976 3.076509 1.394687 3.840834 4.498467 17 C 3.554207 3.652248 1.396527 3.585367 4.891538 18 C 3.666753 4.443553 5.892077 4.265236 2.218324 19 C 4.457026 4.381465 2.451974 4.860582 5.836916 20 C 4.733896 4.810156 2.440669 4.650780 6.150311 21 C 4.799305 2.533272 3.409323 5.987162 5.401159 22 C 3.907438 4.472042 6.144192 4.791362 2.435700 23 C 5.075478 5.078753 2.796742 5.174818 6.523877 24 C 4.929267 5.612278 7.043203 5.291773 3.578520 25 C 5.597457 3.470964 4.016397 6.502307 6.177641 26 C 6.158812 6.676634 8.310783 6.602596 4.722287 27 C 5.217986 5.990164 7.112418 5.282629 4.125630 28 C 7.352488 7.846716 9.432076 7.661892 5.971454 29 C 6.581233 7.269509 8.390759 6.553407 5.510041 30 C 7.543392 8.116183 9.476994 7.649442 6.310358 31 C 8.914995 9.452434 10.782006 8.945769 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176813 2.636239 34 H 2.731748 1.090952 2.896848 4.205598 3.037656 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229353 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730223 38 H 3.220029 2.427790 2.700143 3.759547 3.739743 39 H 3.730396 3.896517 2.129708 3.573046 4.903322 40 H 5.176674 5.056831 3.427832 5.653409 6.488455 41 H 5.612639 5.724446 3.426226 5.347133 7.002658 42 H 4.941214 2.867765 3.712229 6.209786 5.539166 43 H 4.943453 5.324436 7.137459 5.843312 3.496614 44 H 6.457747 4.454050 4.810883 7.231136 7.034322 45 H 6.338839 6.761339 8.540900 6.942072 4.844963 46 H 4.567545 5.471496 6.301939 4.475493 3.721919 47 H 8.291873 8.708191 10.399955 8.656253 6.867474 48 H 7.049921 7.769069 8.674547 6.855083 6.145796 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384881 2.785187 8.006876 0.000000 20 C 2.756773 1.390846 8.123765 2.426547 0.000000 21 C 3.395866 4.142371 6.901442 4.112371 4.757987 22 C 6.637473 7.236830 1.376635 7.997548 8.513650 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777552 1.464053 9.279222 9.145914 25 C 4.555263 4.141208 7.402562 5.147144 4.772818 26 C 9.119375 9.112918 2.504135 10.485823 10.482032 27 C 8.177473 7.608721 2.480615 9.467589 8.970197 28 C 10.328997 10.123770 3.773060 11.685436 11.502518 29 C 9.504396 8.787964 3.757788 10.777397 10.137615 30 C 10.511775 9.987393 4.271285 11.827916 11.355522 31 C 11.860749 11.212001 5.695518 13.161790 12.568883 32 H 2.769802 3.845162 4.308265 3.996910 4.817425 33 H 4.133941 4.468126 3.674706 5.458588 5.720900 34 H 2.955158 4.205163 4.693659 4.242413 5.208821 35 H 4.558668 3.783999 4.074853 5.578110 4.945090 36 H 3.377303 2.952939 5.332105 4.160201 3.806467 37 H 4.572875 4.587811 4.289064 5.535651 5.543292 38 H 3.977920 2.869580 4.925990 5.027857 4.181227 39 H 3.351148 1.084854 6.558332 3.869978 2.150147 40 H 2.153823 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303264 4.634474 7.132639 3.951456 5.137387 43 H 7.549011 8.268456 2.220628 8.900424 9.533497 44 H 5.435694 4.670062 8.140787 5.901949 5.185264 45 H 9.208055 9.472199 2.734128 10.582417 10.820460 46 H 7.442721 6.680482 2.669893 8.682174 8.022872 47 H 11.245542 11.139760 4.649465 12.613173 12.519471 48 H 9.872268 8.904767 4.627746 11.087072 10.215588 21 22 23 24 25 21 C 0.000000 22 C 6.811102 0.000000 23 C 4.722870 8.821896 0.000000 24 C 7.996776 2.533621 9.796993 0.000000 25 C 2.085474 7.657780 5.221337 8.220969 0.000000 26 C 8.975483 3.014770 11.080917 1.403953 9.264534 27 C 8.321538 3.777362 9.792282 1.403565 8.229492 28 C 10.092218 4.397543 12.196664 2.425998 10.185464 29 C 9.513383 4.954631 11.033944 2.425622 9.250078 30 C 10.345822 5.213841 12.184911 2.807356 10.186936 31 C 11.616272 6.613815 13.459100 4.231600 11.321733 32 H 4.772643 4.222299 4.852610 5.680370 5.927180 33 H 3.264012 3.769292 6.109435 4.736190 3.892636 34 H 2.652282 4.406683 5.197038 5.998941 4.134156 35 H 6.309800 4.890731 5.710082 4.854158 6.499102 36 H 5.958635 5.810163 4.312573 6.358184 6.442500 37 H 6.869784 4.717847 5.938926 5.299189 7.528155 38 H 3.745075 5.584297 5.076464 5.663493 3.233279 39 H 4.629569 7.201732 3.375180 7.383948 4.209399 40 H 4.574235 8.514415 2.162356 10.004797 5.852245 41 H 5.586788 9.381021 2.143889 9.809199 5.274923 42 H 1.081553 6.846021 4.821668 8.337675 3.146734 43 H 7.523377 1.080755 9.788468 2.939534 8.433292 44 H 3.129727 8.504564 5.764400 8.833676 1.080923 45 H 9.005011 2.708026 11.298371 2.163430 9.504575 46 H 7.782761 4.046318 8.907664 2.146451 7.601039 47 H 10.900587 5.056250 13.175968 3.410023 11.046195 48 H 9.934462 5.899852 11.211959 3.409771 9.474781 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802557 6.134680 8.069223 7.512744 8.389324 33 H 5.735347 5.166379 6.872732 6.404059 7.171916 34 H 6.956576 6.575475 8.215443 7.894660 8.640306 35 H 6.226721 4.586532 7.153575 5.775488 6.968960 36 H 7.682810 6.278817 8.727844 7.515740 8.663370 37 H 6.519635 5.389826 7.583615 6.632980 7.641423 38 H 6.927847 5.446743 7.823048 6.541522 7.662194 39 H 8.748700 7.039746 9.653300 8.129166 9.385670 40 H 11.154115 10.297143 12.400798 11.633085 12.630126 41 H 11.172548 9.499909 12.119435 10.590056 11.862578 42 H 9.256846 8.806840 10.449849 10.052403 10.822177 43 H 2.899083 4.318207 4.232870 5.311696 5.285673 44 H 9.877917 8.708841 10.700174 9.626715 10.592057 45 H 1.085880 3.403590 2.131877 3.873018 3.392080 46 H 3.392732 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873561 1.084914 3.408048 2.157971 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496292 3.322721 0.000000 34 H 10.015300 2.573378 1.777340 0.000000 35 H 8.202850 3.060696 4.263227 4.705938 0.000000 36 H 9.932643 2.501377 4.733329 4.522686 1.773713 37 H 8.933017 2.490406 4.906462 4.844689 1.770885 38 H 8.846699 4.030151 2.546843 3.489040 3.451412 39 H 10.543553 4.291759 4.499010 4.655552 3.447616 40 H 13.989546 4.534225 6.139616 4.712632 6.464808 41 H 13.013345 5.791104 6.570404 6.212676 5.494455 42 H 12.137109 4.677305 3.659669 2.547463 6.692967 43 H 6.614331 5.159861 4.579377 5.161718 5.956007 44 H 11.643562 6.868878 4.780345 5.186066 7.113411 45 H 4.581467 6.831856 5.836671 6.879796 6.724149 46 H 4.597562 5.566276 4.771426 6.149450 3.667674 47 H 2.672230 8.948435 7.712734 9.011768 8.193169 48 H 2.672943 8.043783 6.960581 8.488086 5.961141 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954808 4.797080 0.000000 39 H 3.083324 4.625389 2.398786 0.000000 40 H 4.981855 6.206342 6.002938 4.952652 0.000000 41 H 4.464242 6.232584 4.736017 2.502792 4.298688 42 H 6.172135 6.983525 4.554548 5.284779 4.175693 43 H 6.857748 5.700978 6.556986 8.253641 9.350875 44 H 7.131936 8.289313 3.756050 4.579042 6.635387 45 H 8.023998 6.801497 7.374101 9.220028 11.163678 46 H 5.405976 4.698913 4.639173 6.058604 9.561185 47 H 9.732455 8.534016 8.815035 10.695679 13.291425 48 H 7.733719 6.990716 6.712424 8.144532 11.997707 41 42 43 44 45 41 H 0.000000 42 H 6.054771 0.000000 43 H 10.419954 7.491923 0.000000 44 H 5.486370 4.162769 9.282236 0.000000 45 H 11.585196 9.171542 2.222064 10.192526 0.000000 46 H 8.503498 8.320235 4.795484 8.055599 4.295547 47 H 13.159177 11.216391 4.678926 11.566471 2.457333 48 H 10.562775 10.552445 6.336886 9.750830 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933912 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2926005659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 773. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 3295 2941. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000700 -0.000004915 -0.000002354 2 9 -0.000000621 -0.000003259 -0.000003000 3 9 0.000000407 0.000002475 -0.000004194 4 8 0.000000429 0.000002275 0.000000653 5 7 -0.000000459 -0.000001555 0.000002738 6 7 -0.000000157 -0.000000466 -0.000001228 7 7 0.000000181 0.000000621 0.000005073 8 7 -0.000000374 -0.000001147 0.000005296 9 7 0.000000586 0.000003279 0.000004624 10 6 -0.000000088 0.000000123 -0.000000617 11 6 -0.000000091 -0.000000441 -0.000002808 12 6 -0.000000453 -0.000001935 0.000001229 13 6 0.000000021 0.000000712 -0.000001696 14 6 0.000000371 0.000001710 -0.000004419 15 6 -0.000000556 -0.000001435 -0.000001849 16 6 0.000000075 -0.000000901 -0.000002786 17 6 0.000000756 0.000003086 -0.000001211 18 6 -0.000000271 -0.000001989 -0.000000117 19 6 -0.000000050 -0.000000433 -0.000003499 20 6 0.000000893 0.000003767 -0.000002291 21 6 -0.000000393 -0.000003130 0.000003238 22 6 -0.000000991 -0.000004100 -0.000000722 23 6 0.000000478 0.000001975 -0.000003363 24 6 -0.000000116 -0.000000814 0.000000678 25 6 -0.000000116 -0.000000322 0.000005015 26 6 -0.000000286 -0.000002185 0.000001346 27 6 0.000000381 0.000001742 0.000000958 28 6 -0.000000274 -0.000001171 0.000002163 29 6 0.000000728 0.000002810 0.000002135 30 6 0.000000301 0.000001342 0.000002722 31 6 0.000000285 0.000002335 0.000003826 32 1 -0.000000302 -0.000001873 -0.000003942 33 1 -0.000000578 -0.000002163 0.000002157 34 1 -0.000000740 -0.000003694 0.000000205 35 1 0.000000685 0.000003091 -0.000003402 36 1 0.000000613 0.000002493 -0.000005068 37 1 0.000000334 0.000001206 -0.000006048 38 1 0.000000505 0.000002167 0.000002180 39 1 0.000000846 0.000004436 -0.000000501 40 1 -0.000000358 -0.000001821 -0.000004383 41 1 0.000001152 0.000005562 -0.000002091 42 1 -0.000000983 -0.000004359 0.000002301 43 1 -0.000001234 -0.000005762 -0.000000646 44 1 0.000000202 0.000001635 0.000006979 45 1 -0.000000875 -0.000004154 0.000000966 46 1 0.000000493 0.000002797 0.000000555 47 1 -0.000000568 -0.000002305 0.000002763 48 1 0.000000909 0.000004690 0.000002433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006979 RMS 0.000002398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000071 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 34 DE= -2.23D-11 DEPred=-8.36D-12 R= 2.67D+00 Trust test= 2.67D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00262 0.00279 0.00486 0.00516 Eigenvalues --- 0.00694 0.00993 0.01310 0.01508 0.01569 Eigenvalues --- 0.01592 0.01803 0.01882 0.02030 0.02042 Eigenvalues --- 0.02116 0.02124 0.02131 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02212 0.02236 Eigenvalues --- 0.02246 0.02258 0.02269 0.02279 0.02373 Eigenvalues --- 0.02398 0.02460 0.03033 0.03177 0.03945 Eigenvalues --- 0.04836 0.04935 0.05208 0.05495 0.05635 Eigenvalues --- 0.05680 0.05831 0.05979 0.06262 0.06559 Eigenvalues --- 0.07272 0.08314 0.08405 0.09423 0.12040 Eigenvalues --- 0.14547 0.15756 0.15916 0.15972 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16012 Eigenvalues --- 0.16020 0.16075 0.16196 0.16359 0.17145 Eigenvalues --- 0.17934 0.19139 0.20022 0.21018 0.22019 Eigenvalues --- 0.22449 0.22890 0.23446 0.23833 0.24137 Eigenvalues --- 0.24257 0.24455 0.24738 0.24957 0.24970 Eigenvalues --- 0.25091 0.25484 0.26106 0.26468 0.26949 Eigenvalues --- 0.27811 0.28268 0.29824 0.31462 0.32202 Eigenvalues --- 0.32950 0.33516 0.33931 0.34145 0.34390 Eigenvalues --- 0.34458 0.34527 0.34605 0.34906 0.35352 Eigenvalues --- 0.35371 0.35402 0.35450 0.35515 0.35594 Eigenvalues --- 0.35679 0.35842 0.35969 0.36541 0.36733 Eigenvalues --- 0.37540 0.40841 0.41471 0.41967 0.42296 Eigenvalues --- 0.43170 0.43387 0.44937 0.45460 0.46159 Eigenvalues --- 0.46371 0.46741 0.47051 0.47381 0.47477 Eigenvalues --- 0.47964 0.48830 0.50398 0.51231 0.51452 Eigenvalues --- 0.52415 0.53024 0.54370 0.55396 0.59478 Eigenvalues --- 0.63443 0.64352 1.22475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.42023149D-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= 1.01328950D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.103239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472903 2.591663 2 9 0 -3.556751 -1.012210 1.734253 3 9 0 -6.955568 -0.992646 -1.493794 4 8 0 -0.810247 0.377282 -1.214069 5 7 0 -2.235619 1.998448 0.849178 6 7 0 1.595688 -1.030318 0.201465 7 7 0 -2.017948 2.782756 -0.241233 8 7 0 -3.912008 3.418890 0.836701 9 7 0 8.778248 0.623471 -1.724931 10 6 0 -1.520870 -0.153327 -0.117485 11 6 0 -0.845206 -1.510788 0.243362 12 6 0 -1.409799 0.829737 1.070456 13 6 0 -2.986928 -0.390482 -0.483529 14 6 0 -0.756613 -2.417714 -0.979194 15 6 0 0.511450 -1.321222 0.856837 16 6 0 -3.938724 -0.807459 0.446722 17 6 0 -3.444480 -0.186694 -1.787141 18 6 0 2.682265 -0.902064 1.038021 19 6 0 -5.273558 -1.016221 0.142529 20 6 0 -4.773424 -0.384853 -2.146438 21 6 0 -3.372117 2.383638 1.460538 22 6 0 2.406594 -1.104600 2.371479 23 6 0 -5.667466 -0.797250 -1.169840 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052092 3.614794 -0.192049 26 6 0 5.137299 -0.464390 1.265935 27 6 0 4.112197 -0.369040 -0.917646 28 6 0 6.366366 -0.156425 0.710285 29 6 0 5.337373 -0.060803 -1.484607 30 6 0 6.477967 0.048461 -0.674587 31 6 0 7.741154 0.364461 -1.251626 32 1 0 -1.489421 -1.977498 0.997825 33 1 0 -0.366614 1.145279 1.165273 34 1 0 -1.728065 0.376281 2.010275 35 1 0 -0.107646 -1.970309 -1.733201 36 1 0 -1.745555 -2.573575 -1.417951 37 1 0 -0.345413 -3.391304 -0.703504 38 1 0 -1.053967 1.317883 -1.280982 39 1 0 -2.721841 0.130885 -2.531348 40 1 0 -5.976834 -1.334806 0.901659 41 1 0 -5.117815 -0.224572 -3.161368 42 1 0 -3.750054 1.889229 2.345117 43 1 0 3.078933 -1.066118 3.216766 44 1 0 -3.177400 4.395986 -0.928548 45 1 0 5.071038 -0.621846 2.338293 46 1 0 3.225985 -0.453634 -1.537170 47 1 0 7.247357 -0.072888 1.337911 48 1 0 5.422590 0.097774 -2.554607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414894 0.000000 3 F 8.734407 4.687497 0.000000 4 O 4.509947 4.262227 6.302375 0.000000 5 N 4.898728 3.404822 6.059215 2.986110 0.000000 6 N 2.573896 5.375630 8.717758 3.126275 4.926648 7 N 5.813327 4.546672 6.340557 2.862037 1.360704 8 N 6.981354 4.535026 5.844324 4.803953 2.197292 9 N 9.353522 12.914860 15.818288 9.605249 11.393940 10 C 3.772982 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134296 6.373594 2.385401 3.822957 12 C 3.504118 2.905649 6.375893 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420969 2.836822 14 C 3.988997 4.144757 6.381433 2.805361 5.003288 15 C 1.757641 4.173201 7.835163 2.986712 4.308904 16 C 5.198379 1.358515 3.591830 3.734864 3.306909 17 C 6.198211 3.618604 3.614326 2.754209 3.631303 18 C 2.544640 6.278710 9.965246 4.348135 5.712636 19 C 6.517989 2.341159 2.346757 4.868609 4.337817 20 C 7.357735 4.115049 2.357353 4.142093 4.592852 21 C 5.756751 3.411861 5.741820 4.212145 1.346759 22 C 1.711739 5.998006 10.129311 5.039860 5.787611 23 C 7.468803 3.596538 1.342510 4.997406 4.865176 24 C 3.977970 7.664752 11.126887 5.173776 6.747695 25 C 6.934400 5.037309 6.177392 4.068399 2.088865 26 C 4.693328 8.723872 12.415015 6.498625 7.784547 27 C 4.984116 8.139964 11.100282 4.987516 7.001531 28 C 6.068092 10.012449 13.528900 7.449278 8.868873 29 C 6.297498 9.506403 12.328213 6.169144 8.187630 30 C 6.767432 10.374156 13.498699 7.315547 9.058195 31 C 8.187175 11.766621 14.761234 8.551493 10.325662 32 H 2.794236 2.397490 6.087434 3.301325 4.048092 33 H 3.183583 3.893003 7.419951 2.539271 2.078700 34 H 3.145772 2.312615 6.440439 3.352430 2.058442 35 H 4.436956 4.983726 6.921501 2.504862 5.191145 36 H 4.849106 3.956600 5.445120 3.102245 5.126736 37 H 3.967020 4.681393 7.076176 3.831317 5.918878 38 H 5.102784 4.559047 6.341351 0.973965 2.529239 39 H 6.392782 4.494340 4.501476 2.334551 3.892578 40 H 6.936780 2.579551 2.610208 5.839621 5.010990 41 H 8.311511 5.198500 2.597706 4.765433 5.416027 42 H 5.622349 2.971341 5.772154 4.857598 2.131497 43 H 2.445901 6.799489 11.085395 6.069713 6.575827 44 H 7.890271 6.040116 6.605408 4.672784 3.129768 45 H 4.411812 8.657713 12.627812 6.943129 7.903837 46 H 4.921289 7.551141 10.195903 4.133519 6.444880 47 H 6.764165 10.852104 14.511636 8.464055 9.718854 48 H 7.126625 10.012740 12.471293 6.381491 8.593398 6 7 8 9 10 6 N 0.000000 7 N 5.271990 0.000000 8 N 7.108705 2.270258 0.000000 9 N 7.618083 11.109533 13.244581 0.000000 10 C 3.253271 2.980433 4.403266 10.452709 0.000000 11 C 2.488086 4.477128 5.836013 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566600 1.545948 13 C 4.677496 3.326720 4.136436 11.873859 1.529561 14 C 2.975255 5.401892 6.878950 10.035861 2.540488 15 C 1.299888 4.944314 6.483521 8.876221 2.538425 16 C 5.544324 4.129443 4.244387 12.980177 2.567535 17 C 5.483570 3.639018 4.483677 12.249707 2.547379 18 C 1.377290 6.107896 7.886420 6.864559 4.422911 19 C 6.869513 5.017817 4.691045 14.269872 3.859386 20 C 6.818713 4.610444 4.910154 13.595668 3.840490 21 C 6.157876 2.211129 1.323783 12.683720 3.514750 22 C 2.317768 6.443164 7.921000 7.769477 4.746033 23 C 7.395147 5.195934 4.988355 14.526019 4.326239 24 C 2.450795 6.919120 8.862100 5.400644 5.557335 25 C 6.582839 1.328217 1.355050 12.298564 4.068038 26 C 3.741174 8.000817 9.856677 4.835828 6.807483 27 C 2.832405 6.926040 9.045110 4.838266 5.693701 28 C 4.876674 8.935373 10.883190 3.515066 7.930554 29 C 4.216990 7.983267 10.151246 3.516476 6.993789 30 C 5.076207 8.935588 11.027029 2.593289 8.020753 31 C 6.467120 10.104906 12.226481 1.169046 9.345559 32 H 3.324040 4.947183 5.917423 10.936337 2.138342 33 H 3.084278 2.717811 4.224582 9.604898 2.159665 34 H 4.037035 3.308239 3.924838 11.153272 2.202449 35 H 2.743695 5.335433 7.079622 9.256720 2.812323 36 H 4.020951 5.490823 6.759187 11.002989 2.756681 37 H 3.187647 6.413274 7.840381 10.020126 3.494225 38 H 3.838277 2.038673 4.131248 9.866699 1.932921 39 H 5.240011 3.573865 4.855021 11.538847 2.711059 40 H 7.610918 5.825229 5.183179 15.114439 4.721246 41 H 7.551754 5.213481 5.541962 13.995824 4.712570 42 H 6.457241 3.238486 2.154394 13.233510 3.899450 43 H 3.360556 7.262905 8.640212 7.730283 5.754007 44 H 7.314647 2.102199 2.147201 12.561990 4.908988 45 H 4.100115 8.276412 9.963807 5.639504 7.050078 46 H 2.452200 6.297023 8.460653 5.658890 4.963700 47 H 5.843761 9.823150 11.703639 3.494216 8.888557 48 H 4.849093 8.241507 10.472130 3.496449 7.363033 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076510 1.394687 3.840832 4.498465 17 C 3.554207 3.652248 1.396527 3.585368 4.891539 18 C 3.666754 4.443555 5.892078 4.265236 2.218324 19 C 4.457024 4.381465 2.451974 4.860581 5.836915 20 C 4.733895 4.810156 2.440669 4.650780 6.150311 21 C 4.799307 2.533271 3.409327 5.987165 5.401160 22 C 3.907438 4.472044 6.144193 4.791362 2.435701 23 C 5.075477 5.078754 2.796743 5.174817 6.523876 24 C 4.929267 5.612279 7.043204 5.291773 3.578521 25 C 5.597456 3.470963 4.016397 6.502305 6.177640 26 C 6.158812 6.676636 8.310785 6.602596 4.722288 27 C 5.217986 5.990164 7.112418 5.282628 4.125630 28 C 7.352488 7.846718 9.432076 7.661892 5.971454 29 C 6.581233 7.269508 8.390759 6.553407 5.510041 30 C 7.543391 8.116183 9.476993 7.649441 6.310358 31 C 8.914995 9.452433 10.782006 8.945768 7.717238 32 H 1.096379 2.809303 2.637338 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896847 4.205598 3.037658 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730223 38 H 3.220029 2.427790 2.700145 3.759546 3.739743 39 H 3.730397 3.896517 2.129708 3.573047 4.903323 40 H 5.176672 5.056831 3.427832 5.653407 6.488453 41 H 5.612640 5.724446 3.426226 5.347134 7.002659 42 H 4.941217 2.867765 3.712235 6.209790 5.539169 43 H 4.943453 5.324437 7.137460 5.843312 3.496615 44 H 6.457746 4.454050 4.810884 7.231133 7.034321 45 H 6.338840 6.761343 8.540902 6.942072 4.844965 46 H 4.567545 5.471494 6.301938 4.475492 3.721918 47 H 8.291874 8.708193 10.399956 8.656253 6.867475 48 H 7.049920 7.769067 8.674546 6.855083 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648013 6.784563 0.000000 19 C 1.384882 2.785187 8.006876 0.000000 20 C 2.756773 1.390846 8.123767 2.426547 0.000000 21 C 3.395875 4.142374 6.901442 4.112380 4.757991 22 C 6.637472 7.236831 1.376635 7.997547 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931732 7.777553 1.464053 9.279221 9.145915 25 C 4.555267 4.141207 7.402562 5.147150 4.772818 26 C 9.119375 9.112920 2.504135 10.485824 10.482034 27 C 8.177471 7.608721 2.480616 9.467588 8.970197 28 C 10.328997 10.123771 3.773060 11.685436 11.502519 29 C 9.504394 8.787964 3.757788 10.777396 10.137615 30 C 10.511774 9.987393 4.271285 11.827915 11.355523 31 C 11.860747 11.212001 5.695518 13.161789 12.568883 32 H 2.769799 3.845162 4.308265 3.996908 4.817425 33 H 4.133941 4.468127 3.674706 5.458588 5.720901 34 H 2.955157 4.205162 4.693661 4.242412 5.208819 35 H 4.558667 3.784000 4.074853 5.578109 4.945090 36 H 3.377301 2.952939 5.332104 4.160199 3.806467 37 H 4.572872 4.587811 4.289063 5.535648 5.543292 38 H 3.977922 2.869582 4.925989 5.027860 4.181230 39 H 3.351148 1.084854 6.558334 3.869978 2.150147 40 H 2.153824 3.867896 8.670978 1.082761 3.411964 41 H 3.840355 2.165637 8.884544 3.400985 1.083687 42 H 3.303275 4.634478 7.132640 3.951467 5.137392 43 H 7.549010 8.268457 2.220628 8.900423 9.533498 44 H 5.435698 4.670061 8.140786 5.901955 5.185265 45 H 9.208056 9.472201 2.734129 10.582418 10.820462 46 H 7.442719 6.680482 2.669893 8.682172 8.022872 47 H 11.245542 11.139761 4.649465 12.613173 12.519472 48 H 9.872265 8.904766 4.627747 11.087070 10.215588 21 22 23 24 25 21 C 0.000000 22 C 6.811102 0.000000 23 C 4.722877 8.821896 0.000000 24 C 7.996775 2.533622 9.796994 0.000000 25 C 2.085474 7.657780 5.221340 8.220967 0.000000 26 C 8.975483 3.014771 11.080918 1.403953 9.264533 27 C 8.321535 3.777363 9.792281 1.403565 8.229487 28 C 10.092217 4.397544 12.196664 2.425998 10.185462 29 C 9.513380 4.954632 11.033944 2.425622 9.250072 30 C 10.345819 5.213842 12.184911 2.807356 10.186932 31 C 11.616269 6.613815 13.459099 4.231599 11.321728 32 H 4.772646 4.222299 4.852609 5.680371 5.927180 33 H 3.264010 3.769292 6.109436 4.736191 3.892637 34 H 2.652282 4.406686 5.197037 5.998943 4.134156 35 H 6.309802 4.890731 5.710082 4.854157 6.499099 36 H 5.958638 5.810163 4.312572 6.358183 6.442498 37 H 6.869787 4.717847 5.938925 5.299189 7.528154 38 H 3.745075 5.584297 5.076467 5.663492 3.233276 39 H 4.629569 7.201734 3.375180 7.383950 4.209395 40 H 4.574246 8.514413 2.162356 10.004796 5.852252 41 H 5.586791 9.381022 2.143889 9.809201 5.274921 42 H 1.081554 6.846022 4.821676 8.337675 3.146735 43 H 7.523377 1.080755 9.788467 2.939535 8.433292 44 H 3.129727 8.504564 5.764404 8.833674 1.080923 45 H 9.005013 2.708028 11.298373 2.163430 9.504577 46 H 7.782757 4.046318 8.907663 2.146451 7.601033 47 H 10.900586 5.056251 13.175969 3.410023 11.046195 48 H 9.934457 5.899852 11.211958 3.409771 9.474774 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403219 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735349 5.166378 6.872733 6.404059 7.171916 34 H 6.956579 6.575476 8.215446 7.894661 8.640308 35 H 6.226721 4.586531 7.153574 5.775487 6.968959 36 H 7.682810 6.278816 8.727843 7.515739 8.663369 37 H 6.519635 5.389826 7.583614 6.632980 7.641422 38 H 6.927847 5.446740 7.823047 6.541519 7.662191 39 H 8.748702 7.039747 9.653302 8.129167 9.385671 40 H 11.154115 10.297141 12.400798 11.633084 12.630125 41 H 11.172550 9.499909 12.119436 10.590057 11.862579 42 H 9.256847 8.806838 10.449848 10.052400 10.822175 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877916 8.708835 10.700172 9.626709 10.592052 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156554 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496292 3.322720 0.000000 34 H 10.015301 2.573379 1.777339 0.000000 35 H 8.202849 3.060696 4.263227 4.705939 0.000000 36 H 9.932641 2.501377 4.733328 4.522686 1.773713 37 H 8.933016 2.490406 4.906461 4.844690 1.770885 38 H 8.846696 4.030152 2.546843 3.489040 3.451411 39 H 10.543553 4.291760 4.499011 4.655551 3.447619 40 H 13.989544 4.534222 6.139616 4.712630 6.464806 41 H 13.013345 5.791103 6.570405 6.212674 5.494457 42 H 12.137106 4.677310 3.659667 2.547463 6.692970 43 H 6.614332 5.159862 4.579376 5.161721 5.956007 44 H 11.643556 6.868878 4.780346 5.186066 7.113408 45 H 4.581467 6.831857 5.836674 6.879801 6.724148 46 H 4.597561 5.566275 4.771424 6.149450 3.667673 47 H 2.672229 8.948435 7.712735 9.011772 8.193168 48 H 2.672943 8.043783 6.960579 8.488085 5.961140 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954807 4.797080 0.000000 39 H 3.083325 4.625390 2.398788 0.000000 40 H 4.981853 6.206338 6.002941 4.952652 0.000000 41 H 4.464242 6.232584 4.736019 2.502791 4.298688 42 H 6.172140 6.983530 4.554549 5.284781 4.175706 43 H 6.857748 5.700978 6.556986 8.253642 9.350873 44 H 7.131933 8.289311 3.756047 4.579038 6.635395 45 H 8.023998 6.801497 7.374102 9.220031 11.163678 46 H 5.405975 4.698913 4.639169 6.058604 9.561183 47 H 9.732454 8.534015 8.815034 10.695681 13.291425 48 H 7.733718 6.990716 6.712420 8.144532 11.997705 41 42 43 44 45 41 H 0.000000 42 H 6.054775 0.000000 43 H 10.419955 7.491923 0.000000 44 H 5.486370 4.162770 9.282236 0.000000 45 H 11.585198 9.171544 2.222066 10.192527 0.000000 46 H 8.503498 8.320233 4.795484 8.055592 4.295547 47 H 13.159179 11.216391 4.678927 11.566470 2.457333 48 H 10.562774 10.552441 6.336886 9.750821 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933908 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2922852901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1460 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1460 486. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000944 -0.000004457 -0.000002105 2 9 -0.000000640 -0.000003274 -0.000002779 3 9 0.000000526 0.000002503 -0.000004157 4 8 0.000000305 0.000002137 0.000000596 5 7 -0.000000190 -0.000001514 0.000002978 6 7 -0.000000051 -0.000000261 -0.000001125 7 7 -0.000000340 0.000000033 0.000004189 8 7 -0.000000721 -0.000001866 0.000004587 9 7 0.000000646 0.000003272 0.000004596 10 6 0.000000031 0.000000165 -0.000000631 11 6 -0.000000041 -0.000000518 -0.000002804 12 6 -0.000000405 -0.000002038 0.000001176 13 6 0.000000215 0.000000834 -0.000001775 14 6 0.000000391 0.000001723 -0.000004462 15 6 -0.000000265 -0.000001791 -0.000001963 16 6 -0.000000009 -0.000000846 -0.000002776 17 6 0.000000632 0.000003108 -0.000001311 18 6 -0.000000357 -0.000001760 -0.000000275 19 6 -0.000000173 -0.000000463 -0.000003513 20 6 0.000000920 0.000003754 -0.000002223 21 6 -0.000000575 -0.000002682 0.000003393 22 6 -0.000000886 -0.000004478 -0.000000986 23 6 0.000000495 0.000001980 -0.000003464 24 6 -0.000000201 -0.000000771 0.000000667 25 6 0.000000433 0.000000610 0.000006089 26 6 -0.000000511 -0.000002232 0.000001297 27 6 0.000000300 0.000001704 0.000001093 28 6 -0.000000288 -0.000001196 0.000002385 29 6 0.000000467 0.000002748 0.000002028 30 6 0.000000250 0.000001315 0.000002741 31 6 0.000000519 0.000002439 0.000003719 32 1 -0.000000318 -0.000001895 -0.000003901 33 1 -0.000000436 -0.000002160 0.000002164 34 1 -0.000000776 -0.000003724 0.000000284 35 1 0.000000670 0.000003082 -0.000003368 36 1 0.000000579 0.000002479 -0.000005081 37 1 0.000000330 0.000001222 -0.000006035 38 1 0.000000439 0.000002235 0.000002238 39 1 0.000000903 0.000004477 -0.000000537 40 1 -0.000000340 -0.000001820 -0.000004379 41 1 0.000001163 0.000005554 -0.000002054 42 1 -0.000000941 -0.000004395 0.000002291 43 1 -0.000001192 -0.000005815 -0.000000588 44 1 0.000000228 0.000001517 0.000007027 45 1 -0.000000870 -0.000004157 0.000000967 46 1 0.000000581 0.000002815 0.000000608 47 1 -0.000000494 -0.000002296 0.000002786 48 1 0.000000939 0.000004704 0.000002395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007027 RMS 0.000002397 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 0.000000054 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 DE= 1.32D-11 DEPred=-8.10D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00263 0.00278 0.00486 0.00515 Eigenvalues --- 0.00692 0.00993 0.01310 0.01511 0.01564 Eigenvalues --- 0.01591 0.01803 0.01882 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02153 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02212 0.02236 Eigenvalues --- 0.02246 0.02258 0.02269 0.02279 0.02373 Eigenvalues --- 0.02395 0.02460 0.03017 0.03233 0.03944 Eigenvalues --- 0.04834 0.04940 0.05224 0.05496 0.05635 Eigenvalues --- 0.05680 0.05843 0.05995 0.06276 0.06562 Eigenvalues --- 0.07281 0.08314 0.08404 0.09421 0.12032 Eigenvalues --- 0.14547 0.15757 0.15918 0.15968 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16012 Eigenvalues --- 0.16019 0.16075 0.16196 0.16357 0.17159 Eigenvalues --- 0.17978 0.19145 0.19980 0.21035 0.22020 Eigenvalues --- 0.22445 0.22903 0.23453 0.23830 0.24144 Eigenvalues --- 0.24255 0.24462 0.24739 0.24961 0.24983 Eigenvalues --- 0.25085 0.25530 0.26107 0.26484 0.26976 Eigenvalues --- 0.27811 0.28280 0.29822 0.31448 0.32206 Eigenvalues --- 0.32919 0.33514 0.33949 0.34138 0.34385 Eigenvalues --- 0.34454 0.34527 0.34602 0.34908 0.35348 Eigenvalues --- 0.35371 0.35402 0.35453 0.35512 0.35591 Eigenvalues --- 0.35679 0.35853 0.35961 0.36565 0.36745 Eigenvalues --- 0.37568 0.40845 0.41471 0.41977 0.42296 Eigenvalues --- 0.43174 0.43401 0.44952 0.45450 0.46159 Eigenvalues --- 0.46367 0.46740 0.47048 0.47376 0.47476 Eigenvalues --- 0.47974 0.48811 0.50474 0.51122 0.51432 Eigenvalues --- 0.52399 0.53030 0.54381 0.55398 0.59482 Eigenvalues --- 0.63465 0.64324 1.22486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-6.01314870D-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= 1.00860029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 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D102 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D103 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D104 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D105 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D106 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D107 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D108 -3.13974 -0.00000 0.00000 0.00000 0.00000 -3.13974 D109 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D111 3.13888 -0.00000 0.00000 0.00000 0.00000 3.13888 D112 -0.00147 -0.00000 0.00000 0.00000 0.00000 -0.00147 D113 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D114 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14098 -0.00000 0.00000 0.00000 0.00000 3.14098 D120 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-7.076612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472897 2.591664 2 9 0 -3.556753 -1.012205 1.734254 3 9 0 -6.955567 -0.992643 -1.493797 4 8 0 -0.810247 0.377283 -1.214069 5 7 0 -2.235621 1.998446 0.849179 6 7 0 1.595688 -1.030317 0.201465 7 7 0 -2.017952 2.782754 -0.241232 8 7 0 -3.912015 3.418883 0.836701 9 7 0 8.778249 0.623467 -1.724933 10 6 0 -1.520869 -0.153327 -0.117485 11 6 0 -0.845205 -1.510788 0.243363 12 6 0 -1.409799 0.829737 1.070457 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756612 -2.417715 -0.979193 15 6 0 0.511450 -1.321221 0.856837 16 6 0 -3.938724 -0.807455 0.446722 17 6 0 -3.444478 -0.186694 -1.787141 18 6 0 2.682266 -0.902062 1.038021 19 6 0 -5.273558 -1.016216 0.142528 20 6 0 -4.773421 -0.384852 -2.146439 21 6 0 -3.372121 2.383633 1.460538 22 6 0 2.406595 -1.104599 2.371478 23 6 0 -5.667465 -0.797248 -1.169842 24 6 0 3.989624 -0.576474 0.465083 25 6 0 -3.052095 3.614793 -0.192045 26 6 0 5.137299 -0.464389 1.265935 27 6 0 4.112198 -0.369042 -0.917647 28 6 0 6.366366 -0.156424 0.710284 29 6 0 5.337374 -0.060806 -1.484608 30 6 0 6.477968 0.048460 -0.674588 31 6 0 7.741155 0.364459 -1.251627 32 1 0 -1.489420 -1.977498 0.997826 33 1 0 -0.366614 1.145280 1.165273 34 1 0 -1.728063 0.376281 2.010276 35 1 0 -0.107645 -1.970310 -1.733200 36 1 0 -1.745554 -2.573576 -1.417949 37 1 0 -0.345412 -3.391304 -0.703502 38 1 0 -1.053968 1.317884 -1.280982 39 1 0 -2.721838 0.130883 -2.531348 40 1 0 -5.976836 -1.334800 0.901658 41 1 0 -5.117811 -0.224572 -3.161370 42 1 0 -3.750058 1.889220 2.345116 43 1 0 3.078934 -1.066119 3.216766 44 1 0 -3.177404 4.395986 -0.928543 45 1 0 5.071038 -0.621843 2.338293 46 1 0 3.225985 -0.453637 -1.537171 47 1 0 7.247357 -0.072886 1.337910 48 1 0 5.422591 0.097769 -2.554609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734407 4.687497 0.000000 4 O 4.509946 4.262227 6.302373 0.000000 5 N 4.898724 3.404816 6.059211 2.986110 0.000000 6 N 2.573896 5.375632 8.717757 3.126275 4.926649 7 N 5.813323 4.546666 6.340550 2.862037 1.360704 8 N 6.981349 4.535014 5.844312 4.803952 2.197292 9 N 9.353522 12.914863 15.818287 9.605251 11.393944 10 C 3.772980 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134299 6.373595 2.385401 3.822956 12 C 3.504114 2.905648 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836820 14 C 3.988998 4.144761 6.381433 2.805362 5.003288 15 C 1.757641 4.173204 7.835164 2.986712 4.308904 16 C 5.198379 1.358515 3.591831 3.734863 3.306904 17 C 6.198209 3.618604 3.614326 2.754207 3.631302 18 C 2.544640 6.278712 9.965246 4.348135 5.712637 19 C 6.517990 2.341159 2.346757 4.868608 4.337812 20 C 7.357734 4.115050 2.357353 4.142091 4.592850 21 C 5.756745 3.411850 5.741813 4.212144 1.346759 22 C 1.711739 5.998009 10.129312 5.039860 5.787612 23 C 7.468803 3.596538 1.342510 4.997404 4.865172 24 C 3.977970 7.664754 11.126887 5.173776 6.747697 25 C 6.934395 5.037303 6.177387 4.068401 2.088864 26 C 4.693328 8.723874 12.415014 6.498625 7.784548 27 C 4.984116 8.139966 11.100281 4.987517 7.001534 28 C 6.068092 10.012451 13.528900 7.449278 8.868875 29 C 6.297498 9.506405 12.328212 6.169145 8.187633 30 C 6.767432 10.374158 13.498698 7.315548 9.058198 31 C 8.187175 11.766623 14.761233 8.551494 10.325665 32 H 2.794236 2.397495 6.087436 3.301325 4.048091 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145766 2.312615 6.440440 3.352430 2.058442 35 H 4.436957 4.983728 6.921501 2.504863 5.191145 36 H 4.849107 3.956603 5.445120 3.102247 5.126736 37 H 3.967022 4.681397 7.076177 3.831318 5.918878 38 H 5.102781 4.559045 6.341348 0.973965 2.529240 39 H 6.392780 4.494340 4.501476 2.334549 3.892578 40 H 6.936782 2.579551 2.610208 5.839620 5.010985 41 H 8.311509 5.198500 2.597706 4.765430 5.416025 42 H 5.622344 2.971328 5.772146 4.857596 2.131497 43 H 2.445901 6.799492 11.085396 6.069714 6.575828 44 H 7.890267 6.040109 6.605402 4.672786 3.129768 45 H 4.411811 8.657715 12.627811 6.943128 7.903837 46 H 4.921289 7.551143 10.195902 4.133521 6.444883 47 H 6.764165 10.852106 14.511636 8.464055 9.718855 48 H 7.126625 10.012742 12.471292 6.381492 8.593402 6 7 8 9 10 6 N 0.000000 7 N 5.271991 0.000000 8 N 7.108706 2.270259 0.000000 9 N 7.618083 11.109539 13.244588 0.000000 10 C 3.253270 2.980433 4.403264 10.452710 0.000000 11 C 2.488086 4.477127 5.836011 10.051871 1.558663 12 C 3.639766 2.429950 3.608241 10.566602 1.545948 13 C 4.677496 3.326717 4.136430 11.873859 1.529561 14 C 2.975255 5.401893 6.878947 10.035860 2.540488 15 C 1.299888 4.944315 6.483521 8.876222 2.538425 16 C 5.544325 4.129437 4.244376 12.980178 2.567535 17 C 5.483569 3.639015 4.483673 12.249705 2.547378 18 C 1.377290 6.107898 7.886421 6.864559 4.422911 19 C 6.869514 5.017810 4.691032 14.269873 3.859386 20 C 6.818712 4.610440 4.910147 13.595666 3.840489 21 C 6.157876 2.211129 1.323783 12.683725 3.514748 22 C 2.317768 6.443166 7.921002 7.769477 4.746033 23 C 7.395147 5.195928 4.988344 14.526018 4.326239 24 C 2.450795 6.919123 8.862103 5.400645 5.557335 25 C 6.582840 1.328217 1.355050 12.298570 4.068039 26 C 3.741173 8.000819 9.856679 4.835828 6.807482 27 C 2.832404 6.926045 9.045115 4.838266 5.693701 28 C 4.876674 8.935376 10.883194 3.515067 7.930554 29 C 4.216990 7.983273 10.151252 3.516476 6.993789 30 C 5.076207 8.935593 11.027035 2.593290 8.020753 31 C 6.467120 10.104911 12.226488 1.169046 9.345559 32 H 3.324040 4.947182 5.917419 10.936337 2.138342 33 H 3.084279 2.717811 4.224583 9.604899 2.159665 34 H 4.037033 3.308238 3.924838 11.153272 2.202449 35 H 2.743695 5.335434 7.079620 9.256720 2.812324 36 H 4.020951 5.490823 6.759184 11.002988 2.756682 37 H 3.187648 6.413274 7.840378 10.020125 3.494225 38 H 3.838277 2.038674 4.131248 9.866702 1.932921 39 H 5.240008 3.573864 4.855020 11.538845 2.711059 40 H 7.610920 5.825221 5.183165 15.114440 4.721246 41 H 7.551752 5.213477 5.541956 13.995821 4.712569 42 H 6.457239 3.238486 2.154394 13.233515 3.899447 43 H 3.360556 7.262907 8.640215 7.730283 5.754007 44 H 7.314649 2.102199 2.147200 12.561997 4.908989 45 H 4.100114 8.276413 9.963809 5.639505 7.050077 46 H 2.452199 6.297029 8.460658 5.658890 4.963701 47 H 5.843761 9.823153 11.703643 3.494216 8.888557 48 H 4.849093 8.241513 10.472137 3.496450 7.363034 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891963 3.860246 2.486219 0.000000 16 C 3.178976 3.076509 1.394687 3.840834 4.498467 17 C 3.554207 3.652248 1.396526 3.585367 4.891538 18 C 3.666754 4.443554 5.892077 4.265236 2.218324 19 C 4.457026 4.381465 2.451974 4.860582 5.836916 20 C 4.733895 4.810156 2.440669 4.650780 6.150311 21 C 4.799305 2.533271 3.409323 5.987162 5.401159 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612278 7.043203 5.291772 3.578521 25 C 5.597457 3.470963 4.016396 6.502307 6.177641 26 C 6.158812 6.676636 8.310784 6.602595 4.722288 27 C 5.217986 5.990165 7.112418 5.282628 4.125630 28 C 7.352488 7.846718 9.432076 7.661891 5.971454 29 C 6.581233 7.269509 8.390758 6.553406 5.510041 30 C 7.543391 8.116184 9.476993 7.649441 6.310358 31 C 8.914995 9.452434 10.782006 8.945767 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176813 2.636239 34 H 2.731748 1.090952 2.896848 4.205598 3.037656 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229354 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730223 38 H 3.220029 2.427790 2.700143 3.759547 3.739743 39 H 3.730396 3.896516 2.129708 3.573045 4.903321 40 H 5.176674 5.056831 3.427832 5.653409 6.488455 41 H 5.612639 5.724446 3.426226 5.347133 7.002658 42 H 4.941213 2.867765 3.712229 6.209786 5.539166 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810882 7.231135 7.034322 45 H 6.338840 6.761341 8.540901 6.942072 4.844964 46 H 4.567544 5.471496 6.301938 4.475491 3.721918 47 H 8.291873 8.708192 10.399955 8.656253 6.867475 48 H 7.049920 7.769069 8.674546 6.855082 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123765 2.426547 0.000000 21 C 3.395866 4.142370 6.901442 4.112370 4.757987 22 C 6.637474 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777551 1.464053 9.279222 9.145913 25 C 4.555262 4.141207 7.402563 5.147144 4.772817 26 C 9.119375 9.112918 2.504135 10.485824 10.482032 27 C 8.177472 7.608720 2.480616 9.467588 8.970195 28 C 10.328997 10.123769 3.773060 11.685436 11.502517 29 C 9.504395 8.787963 3.757788 10.777396 10.137613 30 C 10.511774 9.987392 4.271285 11.827915 11.355521 31 C 11.860748 11.211999 5.695518 13.161789 12.568881 32 H 2.769802 3.845162 4.308264 3.996911 4.817425 33 H 4.133940 4.468126 3.674707 5.458588 5.720900 34 H 2.955157 4.205163 4.693660 4.242413 5.208821 35 H 4.558668 3.783999 4.074853 5.578110 4.945089 36 H 3.377303 2.952939 5.332104 4.160201 3.806467 37 H 4.572875 4.587811 4.289063 5.535651 5.543292 38 H 3.977919 2.869579 4.925990 5.027857 4.181227 39 H 3.351148 1.084854 6.558332 3.869978 2.150147 40 H 2.153824 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303264 4.634474 7.132640 3.951456 5.137387 43 H 7.549012 8.268456 2.220628 8.900424 9.533497 44 H 5.435693 4.670061 8.140788 5.901948 5.185263 45 H 9.208056 9.472199 2.734129 10.582419 10.820460 46 H 7.442720 6.680481 2.669893 8.682173 8.022870 47 H 11.245542 11.139759 4.649465 12.613173 12.519470 48 H 9.872266 8.904765 4.627747 11.087070 10.215586 21 22 23 24 25 21 C 0.000000 22 C 6.811103 0.000000 23 C 4.722870 8.821896 0.000000 24 C 7.996777 2.533622 9.796993 0.000000 25 C 2.085474 7.657781 5.221336 8.220969 0.000000 26 C 8.975484 3.014771 11.080917 1.403953 9.264535 27 C 8.321538 3.777363 9.792281 1.403565 8.229491 28 C 10.092219 4.397543 12.196664 2.425998 10.185464 29 C 9.513383 4.954632 11.033943 2.425622 9.250078 30 C 10.345822 5.213842 12.184910 2.807356 10.186937 31 C 11.616273 6.613816 13.459099 4.231600 11.321733 32 H 4.772643 4.222299 4.852611 5.680370 5.927180 33 H 3.264011 3.769294 6.109435 4.736191 3.892636 34 H 2.652282 4.406685 5.197038 5.998942 4.134155 35 H 6.309800 4.890730 5.710082 4.854157 6.499101 36 H 5.958634 5.810163 4.312573 6.358183 6.442500 37 H 6.869784 4.717846 5.938926 5.299188 7.528155 38 H 3.745074 5.584298 5.076464 5.663493 3.233278 39 H 4.629568 7.201732 3.375180 7.383947 4.209399 40 H 4.574235 8.514416 2.162356 10.004797 5.852244 41 H 5.586788 9.381020 2.143889 9.809198 5.274922 42 H 1.081554 6.846023 4.821668 8.337676 3.146735 43 H 7.523379 1.080755 9.788468 2.939534 8.433294 44 H 3.129727 8.504565 5.764399 8.833676 1.080923 45 H 9.005013 2.708027 11.298372 2.163430 9.504577 46 H 7.782760 4.046318 8.907663 2.146451 7.601038 47 H 10.900588 5.056251 13.175968 3.410023 11.046196 48 H 9.934462 5.899852 11.211957 3.409771 9.474781 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069223 7.512743 8.389324 33 H 5.735349 5.166380 6.872733 6.404060 7.171918 34 H 6.956577 6.575476 8.215445 7.894661 8.640307 35 H 6.226721 4.586530 7.153574 5.775486 6.968959 36 H 7.682810 6.278816 8.727843 7.515739 8.663369 37 H 6.519635 5.389825 7.583614 6.632978 7.641421 38 H 6.927847 5.446742 7.823048 6.541521 7.662193 39 H 8.748699 7.039745 9.653299 8.129164 9.385669 40 H 11.154116 10.297143 12.400799 11.633085 12.630126 41 H 11.172548 9.499907 12.119434 10.590054 11.862576 42 H 9.256848 8.806840 10.449850 10.052403 10.822178 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877918 8.708841 10.700175 9.626715 10.592058 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496293 3.322721 0.000000 34 H 10.015301 2.573378 1.777339 0.000000 35 H 8.202849 3.060696 4.263228 4.705938 0.000000 36 H 9.932641 2.501377 4.733329 4.522686 1.773713 37 H 8.933015 2.490406 4.906461 4.844689 1.770885 38 H 8.846698 4.030152 2.546843 3.489040 3.451412 39 H 10.543551 4.291759 4.499010 4.655551 3.447616 40 H 13.989545 4.534226 6.139615 4.712632 6.464808 41 H 13.013343 5.791103 6.570404 6.212676 5.494455 42 H 12.137110 4.677305 3.659668 2.547463 6.692967 43 H 6.614332 5.159861 4.579378 5.161720 5.956006 44 H 11.643562 6.868878 4.780345 5.186066 7.113411 45 H 4.581467 6.831857 5.836673 6.879798 6.724149 46 H 4.597562 5.566275 4.771426 6.149450 3.667672 47 H 2.672229 8.948435 7.712735 9.011770 8.193168 48 H 2.672943 8.043782 6.960581 8.488086 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954808 4.797081 0.000000 39 H 3.083324 4.625389 2.398786 0.000000 40 H 4.981856 6.206342 6.002938 4.952652 0.000000 41 H 4.464242 6.232584 4.736016 2.502791 4.298688 42 H 6.172135 6.983525 4.554548 5.284779 4.175693 43 H 6.857747 5.700976 6.556987 8.253641 9.350876 44 H 7.131935 8.289313 3.756049 4.579042 6.635386 45 H 8.023998 6.801497 7.374102 9.220028 11.163679 46 H 5.405974 4.698911 4.639172 6.058602 9.561184 47 H 9.732454 8.534015 8.815035 10.695678 13.291426 48 H 7.733717 6.990714 6.712423 8.144530 11.997706 41 42 43 44 45 41 H 0.000000 42 H 6.054771 0.000000 43 H 10.419954 7.491925 0.000000 44 H 5.486369 4.162769 9.282238 0.000000 45 H 11.585196 9.171544 2.222065 10.192527 0.000000 46 H 8.503496 8.320235 4.795484 8.055599 4.295547 47 H 13.159176 11.216393 4.678927 11.566472 2.457333 48 H 10.562772 10.552445 6.336886 9.750829 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933912 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2926321122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2728 1907. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3350 2944. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 2 cycles NFock= 2 Conv=0.37D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000841 -0.000004946 -0.000002173 2 9 -0.000000603 -0.000003298 -0.000002836 3 9 0.000000523 0.000002490 -0.000004156 4 8 0.000000499 0.000002144 0.000000645 5 7 -0.000000333 -0.000001760 0.000002959 6 7 -0.000000061 -0.000000476 -0.000001059 7 7 0.000000194 0.000000830 0.000004767 8 7 -0.000000044 -0.000001379 0.000005155 9 7 0.000000672 0.000003301 0.000004583 10 6 -0.000000019 0.000000105 -0.000000677 11 6 -0.000000068 -0.000000443 -0.000002843 12 6 -0.000000389 -0.000002089 0.000001191 13 6 0.000000136 0.000000757 -0.000001659 14 6 0.000000396 0.000001735 -0.000004427 15 6 -0.000000366 -0.000001387 -0.000001988 16 6 -0.000000024 -0.000000919 -0.000002844 17 6 0.000000589 0.000003079 -0.000001377 18 6 -0.000000287 -0.000001948 -0.000000320 19 6 -0.000000153 -0.000000450 -0.000003505 20 6 0.000000889 0.000003746 -0.000002211 21 6 -0.000000835 -0.000002760 0.000003267 22 6 -0.000000917 -0.000004075 -0.000000921 23 6 0.000000467 0.000002001 -0.000003465 24 6 -0.000000157 -0.000000818 0.000000661 25 6 -0.000000369 -0.000000188 0.000005207 26 6 -0.000000503 -0.000002210 0.000001253 27 6 0.000000335 0.000001706 0.000001116 28 6 -0.000000291 -0.000001187 0.000002326 29 6 0.000000509 0.000002766 0.000002088 30 6 0.000000284 0.000001343 0.000002714 31 6 0.000000367 0.000002352 0.000003795 32 1 -0.000000359 -0.000001885 -0.000003907 33 1 -0.000000504 -0.000002130 0.000002158 34 1 -0.000000772 -0.000003723 0.000000279 35 1 0.000000676 0.000003089 -0.000003380 36 1 0.000000583 0.000002488 -0.000005072 37 1 0.000000332 0.000001215 -0.000006044 38 1 0.000000467 0.000002239 0.000002218 39 1 0.000000880 0.000004450 -0.000000515 40 1 -0.000000335 -0.000001814 -0.000004386 41 1 0.000001149 0.000005555 -0.000002061 42 1 -0.000000919 -0.000004367 0.000002264 43 1 -0.000001201 -0.000005766 -0.000000587 44 1 0.000000245 0.000001563 0.000007018 45 1 -0.000000861 -0.000004155 0.000000970 46 1 0.000000578 0.000002812 0.000000599 47 1 -0.000000500 -0.000002298 0.000002774 48 1 0.000000943 0.000004705 0.000002410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007018 RMS 0.000002397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000050 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 36 DE= -2.68D-11 DEPred=-7.08D-12 R= 3.79D+00 Trust test= 3.79D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00102 0.00261 0.00280 0.00486 0.00516 Eigenvalues --- 0.00693 0.00993 0.01310 0.01508 0.01567 Eigenvalues --- 0.01593 0.01803 0.01882 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02212 0.02236 Eigenvalues --- 0.02246 0.02258 0.02269 0.02279 0.02374 Eigenvalues --- 0.02391 0.02460 0.03060 0.03222 0.03944 Eigenvalues --- 0.04837 0.04943 0.05225 0.05497 0.05635 Eigenvalues --- 0.05680 0.05837 0.05982 0.06270 0.06561 Eigenvalues --- 0.07271 0.08315 0.08404 0.09425 0.12039 Eigenvalues --- 0.14548 0.15754 0.15912 0.15969 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16012 Eigenvalues --- 0.16018 0.16076 0.16193 0.16356 0.17157 Eigenvalues --- 0.17963 0.19141 0.20059 0.21016 0.22018 Eigenvalues --- 0.22447 0.22896 0.23449 0.23834 0.24135 Eigenvalues --- 0.24255 0.24467 0.24737 0.24962 0.24976 Eigenvalues --- 0.25084 0.25526 0.26107 0.26493 0.26937 Eigenvalues --- 0.27808 0.28271 0.29822 0.31443 0.32198 Eigenvalues --- 0.32918 0.33518 0.33964 0.34132 0.34391 Eigenvalues --- 0.34451 0.34527 0.34600 0.34909 0.35347 Eigenvalues --- 0.35371 0.35404 0.35452 0.35515 0.35589 Eigenvalues --- 0.35680 0.35857 0.35960 0.36566 0.36753 Eigenvalues --- 0.37585 0.40851 0.41467 0.41995 0.42297 Eigenvalues --- 0.43137 0.43440 0.44944 0.45437 0.46144 Eigenvalues --- 0.46280 0.46737 0.47054 0.47390 0.47479 Eigenvalues --- 0.47985 0.48813 0.50519 0.51160 0.51395 Eigenvalues --- 0.52378 0.53031 0.54377 0.55428 0.59501 Eigenvalues --- 0.63481 0.64295 1.22461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.48435788D-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= 1.01546434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 -0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 -0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 -0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 0.00000 0.00000 0.00000 0.00000 1.86573 A3 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A4 1.91125 -0.00000 0.00000 -0.00000 -0.00000 1.91125 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95266 0.00000 0.00000 0.00000 0.00000 1.95266 A7 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A8 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A9 1.86424 -0.00000 0.00000 -0.00000 -0.00000 1.86424 A10 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A11 1.93393 0.00000 0.00000 0.00000 0.00000 1.93394 A12 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A14 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A15 1.93646 -0.00000 0.00000 -0.00000 -0.00000 1.93646 A16 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A17 1.84973 -0.00000 0.00000 0.00000 0.00000 1.84973 A18 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A19 1.90995 0.00000 0.00000 0.00000 0.00000 1.90995 A20 1.87927 0.00000 0.00000 0.00000 0.00000 1.87927 A21 1.93353 0.00000 0.00000 0.00000 0.00000 1.93353 A22 1.90104 -0.00000 0.00000 -0.00000 -0.00000 1.90104 A23 1.87626 -0.00000 0.00000 0.00000 0.00000 1.87626 A24 1.89497 -0.00000 0.00000 -0.00000 -0.00000 1.89497 A25 1.95703 -0.00000 0.00000 -0.00000 -0.00000 1.95703 A26 1.90013 0.00000 0.00000 -0.00000 -0.00000 1.90013 A27 2.14224 -0.00000 0.00000 -0.00000 -0.00000 2.14224 A28 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A29 2.02935 -0.00000 0.00000 -0.00000 -0.00000 2.02935 A30 1.92286 0.00000 0.00000 -0.00000 -0.00000 1.92286 A31 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A32 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A33 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A34 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A35 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11174 0.00000 0.00000 0.00000 0.00000 2.11174 A38 2.18477 -0.00000 0.00000 0.00000 0.00000 2.18477 A39 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A40 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A41 2.16077 0.00000 0.00000 0.00000 0.00000 2.16077 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 A44 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A47 2.20260 0.00000 0.00000 0.00000 0.00000 2.20260 A48 2.04606 -0.00000 0.00000 -0.00000 -0.00000 2.04606 A49 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A53 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A54 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A55 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A56 2.21480 0.00000 0.00000 0.00000 0.00000 2.21480 A57 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A58 2.10516 -0.00000 0.00000 0.00000 0.00000 2.10516 A59 2.24950 -0.00000 0.00000 -0.00000 -0.00000 2.24950 A60 2.06875 -0.00000 0.00000 0.00000 0.00000 2.06875 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A64 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A65 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A66 2.01711 -0.00000 0.00000 -0.00000 -0.00000 2.01711 A67 2.11502 0.00000 0.00000 0.00000 0.00000 2.11502 A68 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09655 -0.00000 0.00000 -0.00000 -0.00000 2.09655 A71 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.11008 0.00000 0.00000 -0.00000 -0.00000 2.11008 A73 2.07127 0.00000 0.00000 -0.00000 -0.00000 2.07127 A74 2.10183 -0.00000 0.00000 0.00000 0.00000 2.10183 A75 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A78 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A79 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A80 2.08752 -0.00000 0.00000 -0.00000 -0.00000 2.08752 A81 2.08666 -0.00000 0.00000 -0.00000 -0.00000 2.08666 A82 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A83 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00760 0.00000 0.00000 0.00000 0.00000 0.00761 D2 -3.12644 0.00000 0.00000 0.00000 0.00000 -3.12644 D3 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D4 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D5 -2.86609 -0.00000 0.00000 0.00000 0.00000 -2.86609 D6 -0.79098 -0.00000 0.00000 0.00000 0.00000 -0.79097 D7 1.33402 0.00000 0.00000 0.00000 0.00000 1.33403 D8 3.00406 -0.00000 0.00000 -0.00000 -0.00000 3.00406 D9 0.01699 -0.00000 0.00000 -0.00001 -0.00001 0.01698 D10 -1.03561 0.00000 0.00000 0.00000 0.00000 -1.03561 D11 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0.00000 0.00000 0.00200 D103 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D104 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13944 D105 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D106 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D107 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D108 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D109 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D111 3.13888 0.00000 0.00000 -0.00000 -0.00000 3.13888 D112 -0.00147 0.00000 0.00000 -0.00000 -0.00000 -0.00147 D113 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D114 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D117 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D120 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.620960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472904 2.591664 2 9 0 -3.556752 -1.012212 1.734253 3 9 0 -6.955568 -0.992645 -1.493796 4 8 0 -0.810246 0.377281 -1.214068 5 7 0 -2.235618 1.998448 0.849178 6 7 0 1.595687 -1.030318 0.201465 7 7 0 -2.017945 2.782756 -0.241233 8 7 0 -3.912006 3.418892 0.836698 9 7 0 8.778246 0.623474 -1.724933 10 6 0 -1.520870 -0.153328 -0.117484 11 6 0 -0.845207 -1.510789 0.243363 12 6 0 -1.409799 0.829736 1.070457 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756613 -2.417716 -0.979192 15 6 0 0.511450 -1.321223 0.856838 16 6 0 -3.938724 -0.807459 0.446721 17 6 0 -3.444479 -0.186694 -1.787140 18 6 0 2.682265 -0.902064 1.038022 19 6 0 -5.273558 -1.016221 0.142529 20 6 0 -4.773423 -0.384852 -2.146438 21 6 0 -3.372116 2.383639 1.460536 22 6 0 2.406594 -1.104600 2.371479 23 6 0 -5.667466 -0.797250 -1.169841 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052088 3.614795 -0.192050 26 6 0 5.137298 -0.464391 1.265934 27 6 0 4.112195 -0.369038 -0.917646 28 6 0 6.366365 -0.156425 0.710284 29 6 0 5.337371 -0.060800 -1.484608 30 6 0 6.477966 0.048463 -0.674588 31 6 0 7.741152 0.364463 -1.251627 32 1 0 -1.489422 -1.977499 0.997827 33 1 0 -0.366614 1.145277 1.165275 34 1 0 -1.728067 0.376280 2.010276 35 1 0 -0.107646 -1.970312 -1.733199 36 1 0 -1.745555 -2.573577 -1.417949 37 1 0 -0.345414 -3.391306 -0.703502 38 1 0 -1.053965 1.317882 -1.280980 39 1 0 -2.721840 0.130885 -2.531347 40 1 0 -5.976835 -1.334806 0.901658 41 1 0 -5.117814 -0.224571 -3.161368 42 1 0 -3.750055 1.889230 2.345115 43 1 0 3.078933 -1.066119 3.216766 44 1 0 -3.177394 4.395987 -0.928549 45 1 0 5.071038 -0.621848 2.338292 46 1 0 3.225983 -0.453632 -1.537169 47 1 0 7.247357 -0.072889 1.337910 48 1 0 5.422588 0.097778 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414895 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509947 4.262227 6.302375 0.000000 5 N 4.898729 3.404824 6.059215 2.986109 0.000000 6 N 2.573896 5.375630 8.717757 3.126273 4.926647 7 N 5.813326 4.546674 6.340559 2.862037 1.360704 8 N 6.981355 4.535029 5.844325 4.803952 2.197292 9 N 9.353522 12.914860 15.818286 9.605247 11.393936 10 C 3.772983 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134296 6.373595 2.385400 3.822957 12 C 3.504119 2.905650 6.375893 2.404835 1.448043 13 C 4.958773 2.372721 4.139245 2.420969 2.836823 14 C 3.988997 4.144756 6.381433 2.805361 5.003288 15 C 1.757641 4.173201 7.835164 2.986711 4.308904 16 C 5.198380 1.358515 3.591831 3.734864 3.306911 17 C 6.198212 3.618604 3.614326 2.754209 3.631303 18 C 2.544640 6.278710 9.965246 4.348133 5.712635 19 C 6.517991 2.341159 2.346757 4.868610 4.337818 20 C 7.357736 4.115050 2.357353 4.142093 4.592852 21 C 5.756752 3.411864 5.741820 4.212144 1.346759 22 C 1.711739 5.998007 10.129312 5.039858 5.787611 23 C 7.468804 3.596538 1.342510 4.997406 4.865177 24 C 3.977970 7.664752 11.126886 5.173774 6.747693 25 C 6.934400 5.037313 6.177395 4.068399 2.088865 26 C 4.693328 8.723872 12.415014 6.498623 7.784546 27 C 4.984116 8.139963 11.100280 4.987513 7.001527 28 C 6.068092 10.012449 13.528899 7.449276 8.868871 29 C 6.297498 9.506402 12.328210 6.169141 8.187626 30 C 6.767432 10.374155 13.498697 7.315544 9.058192 31 C 8.187175 11.766620 14.761232 8.551490 10.325659 32 H 2.794236 2.397490 6.087435 3.301325 4.048093 33 H 3.183582 3.893003 7.419952 2.539271 2.078700 34 H 3.145774 2.312615 6.440438 3.352430 2.058442 35 H 4.436955 4.983725 6.921501 2.504862 5.191145 36 H 4.849106 3.956598 5.445120 3.102246 5.126737 37 H 3.967019 4.681392 7.076176 3.831317 5.918879 38 H 5.102782 4.559048 6.341352 0.973965 2.529238 39 H 6.392783 4.494340 4.501476 2.334552 3.892577 40 H 6.936781 2.579551 2.610209 5.839621 5.010992 41 H 8.311512 5.198500 2.597706 4.765433 5.416027 42 H 5.622352 2.971343 5.772153 4.857597 2.131497 43 H 2.445901 6.799490 11.085396 6.069712 6.575826 44 H 7.890271 6.040119 6.605412 4.672784 3.129768 45 H 4.411811 8.657714 12.627812 6.943127 7.903836 46 H 4.921289 7.551139 10.195901 4.133515 6.444876 47 H 6.764165 10.852105 14.511636 8.464053 9.718852 48 H 7.126625 10.012739 12.471290 6.381487 8.593393 6 7 8 9 10 6 N 0.000000 7 N 5.271988 0.000000 8 N 7.108704 2.270258 0.000000 9 N 7.618083 11.109527 13.244576 0.000000 10 C 3.253270 2.980434 4.403266 10.452708 0.000000 11 C 2.488086 4.477128 5.836014 10.051871 1.558663 12 C 3.639766 2.429950 3.608242 10.566599 1.545948 13 C 4.677495 3.326722 4.136437 11.873858 1.529561 14 C 2.975255 5.401893 6.878950 10.035861 2.540488 15 C 1.299888 4.944314 6.483522 8.876221 2.538425 16 C 5.544324 4.129445 4.244389 12.980176 2.567535 17 C 5.483570 3.639019 4.483677 12.249704 2.547379 18 C 1.377290 6.107893 7.886419 6.864559 4.422911 19 C 6.869513 5.017820 4.691047 14.269871 3.859386 20 C 6.818713 4.610445 4.910154 13.595665 3.840489 21 C 6.157876 2.211129 1.323783 12.683718 3.514750 22 C 2.317767 6.443163 7.921000 7.769477 4.746033 23 C 7.395147 5.195936 4.988356 14.526017 4.326239 24 C 2.450795 6.919117 8.862098 5.400645 5.557334 25 C 6.582837 1.328216 1.355050 12.298558 4.068039 26 C 3.741173 8.000814 9.856675 4.835828 6.807482 27 C 2.832404 6.926035 9.045106 4.838266 5.693699 28 C 4.876674 8.935369 10.883188 3.515067 7.930553 29 C 4.216990 7.983262 10.151241 3.516476 6.993787 30 C 5.076207 8.935583 11.027025 2.593290 8.020751 31 C 6.467120 10.104901 12.226477 1.169046 9.345557 32 H 3.324040 4.947184 5.917424 10.936338 2.138342 33 H 3.084278 2.717811 4.224582 9.604897 2.159665 34 H 4.037036 3.308239 3.924839 11.153273 2.202449 35 H 2.743694 5.335434 7.079621 9.256720 2.812323 36 H 4.020951 5.490824 6.759188 11.002989 2.756681 37 H 3.187648 6.413274 7.840382 10.020127 3.494225 38 H 3.838274 2.038673 4.131247 9.866694 1.932921 39 H 5.240010 3.573865 4.855020 11.538845 2.711059 40 H 7.610918 5.825232 5.183183 15.114438 4.721246 41 H 7.551753 5.213481 5.541961 13.995821 4.712569 42 H 6.457241 3.238486 2.154394 13.233509 3.899450 43 H 3.360556 7.262903 8.640212 7.730283 5.754007 44 H 7.314645 2.102199 2.147200 12.561982 4.908989 45 H 4.100114 8.276410 9.963807 5.639505 7.050078 46 H 2.452199 6.297018 8.460648 5.658890 4.963698 47 H 5.843761 9.823147 11.703637 3.494216 8.888556 48 H 4.849093 8.241501 10.472124 3.496450 7.363031 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178974 3.076510 1.394687 3.840831 4.498466 17 C 3.554208 3.652248 1.396526 3.585368 4.891539 18 C 3.666754 4.443554 5.892077 4.265236 2.218324 19 C 4.457024 4.381465 2.451974 4.860580 5.836915 20 C 4.733896 4.810156 2.440669 4.650780 6.150311 21 C 4.799308 2.533272 3.409328 5.987165 5.401161 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078754 2.796743 5.174817 6.523877 24 C 4.929267 5.612278 7.043203 5.291773 3.578521 25 C 5.597456 3.470964 4.016398 6.502306 6.177640 26 C 6.158812 6.676636 8.310784 6.602595 4.722288 27 C 5.217985 5.990162 7.112416 5.282629 4.125629 28 C 7.352488 7.846717 9.432075 7.661891 5.971454 29 C 6.581232 7.269506 8.390757 6.553407 5.510041 30 C 7.543391 8.116182 9.476992 7.649441 6.310358 31 C 8.914995 9.452432 10.782004 8.945768 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896847 4.205598 3.037659 35 H 2.159156 4.170894 3.513943 1.090805 2.740964 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730223 38 H 3.220029 2.427790 2.700145 3.759546 3.739741 39 H 3.730398 3.896516 2.129708 3.573048 4.903323 40 H 5.176672 5.056832 3.427833 5.653406 6.488453 41 H 5.612640 5.724445 3.426226 5.347135 7.002659 42 H 4.941218 2.867766 3.712234 6.209791 5.539170 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810885 7.231134 7.034320 45 H 6.338840 6.761343 8.540902 6.942072 4.844964 46 H 4.567544 5.471492 6.301936 4.475493 3.721918 47 H 8.291873 8.708192 10.399955 8.656253 6.867475 48 H 7.049920 7.769065 8.674543 6.855083 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648013 6.784563 0.000000 19 C 1.384882 2.785187 8.006876 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395876 4.142373 6.901442 4.112381 4.757990 22 C 6.637473 7.236831 1.376635 7.997548 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931732 7.777552 1.464053 9.279221 9.145913 25 C 4.555270 4.141207 7.402560 5.147153 4.772819 26 C 9.119374 9.112919 2.504135 10.485824 10.482033 27 C 8.177470 7.608719 2.480616 9.467586 8.970195 28 C 10.328996 10.123769 3.773060 11.685436 11.502517 29 C 9.504392 8.787962 3.757788 10.777394 10.137612 30 C 10.511772 9.987391 4.271285 11.827914 11.355520 31 C 11.860746 11.211998 5.695518 13.161788 12.568880 32 H 2.769800 3.845163 4.308265 3.996909 4.817425 33 H 4.133941 4.468127 3.674705 5.458588 5.720901 34 H 2.955156 4.205161 4.693662 4.242411 5.208818 35 H 4.558666 3.784000 4.074853 5.578108 4.945090 36 H 3.377300 2.952940 5.332104 4.160199 3.806467 37 H 4.572871 4.587812 4.289064 5.535648 5.543292 38 H 3.977923 2.869583 4.925987 5.027861 4.181231 39 H 3.351148 1.084853 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303275 4.634476 7.132640 3.951467 5.137391 43 H 7.549011 8.268457 2.220627 8.900424 9.533498 44 H 5.435701 4.670062 8.140783 5.901958 5.185266 45 H 9.208056 9.472201 2.734129 10.582418 10.820461 46 H 7.442717 6.680479 2.669893 8.682171 8.022869 47 H 11.245542 11.139760 4.649465 12.613173 12.519470 48 H 9.872263 8.904763 4.627747 11.087068 10.215584 21 22 23 24 25 21 C 0.000000 22 C 6.811103 0.000000 23 C 4.722878 8.821896 0.000000 24 C 7.996774 2.533622 9.796993 0.000000 25 C 2.085475 7.657779 5.221342 8.220963 0.000000 26 C 8.975482 3.014771 11.080917 1.403953 9.264530 27 C 8.321533 3.777363 9.792280 1.403565 8.229482 28 C 10.092216 4.397543 12.196664 2.425998 10.185458 29 C 9.513376 4.954632 11.033942 2.425622 9.250066 30 C 10.345816 5.213842 12.184909 2.807356 10.186927 31 C 11.616266 6.613816 13.459097 4.231600 11.321722 32 H 4.772647 4.222299 4.852610 5.680371 5.927181 33 H 3.264011 3.769291 6.109436 4.736189 3.892637 34 H 2.652282 4.406687 5.197036 5.998944 4.134156 35 H 6.309802 4.890730 5.710082 4.854157 6.499099 36 H 5.958638 5.810163 4.312572 6.358183 6.442499 37 H 6.869787 4.717846 5.938925 5.299189 7.528154 38 H 3.745074 5.584295 5.076468 5.663488 3.233276 39 H 4.629568 7.201734 3.375180 7.383948 4.209394 40 H 4.574248 8.514414 2.162356 10.004796 5.852255 41 H 5.586790 9.381021 2.143888 9.809199 5.274922 42 H 1.081554 6.846024 4.821676 8.337675 3.146735 43 H 7.523378 1.080755 9.788468 2.939534 8.433291 44 H 3.129727 8.504562 5.764407 8.833669 1.080923 45 H 9.005013 2.708027 11.298373 2.163429 9.504575 46 H 7.782754 4.046318 8.907661 2.146451 7.601027 47 H 10.900586 5.056251 13.175969 3.410023 11.046191 48 H 9.934453 5.899852 11.211955 3.409771 9.474767 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735348 5.166376 6.872732 6.404057 7.171915 34 H 6.956580 6.575476 8.215447 7.894660 8.640308 35 H 6.226720 4.586531 7.153573 5.775487 6.968959 36 H 7.682810 6.278816 8.727843 7.515739 8.663370 37 H 6.519635 5.389827 7.583615 6.632981 7.641423 38 H 6.927843 5.446735 7.823043 6.541514 7.662187 39 H 8.748701 7.039745 9.653300 8.129164 9.385669 40 H 11.154115 10.297141 12.400798 11.633083 12.630124 41 H 11.172549 9.499907 12.119434 10.590054 11.862577 42 H 9.256847 8.806837 10.449849 10.052399 10.822174 43 H 2.899084 4.318207 4.232871 5.311697 5.285674 44 H 9.877912 8.708829 10.700166 9.626701 10.592046 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496291 3.322719 0.000000 34 H 10.015301 2.573379 1.777339 0.000000 35 H 8.202849 3.060696 4.263227 4.705939 0.000000 36 H 9.932641 2.501377 4.733328 4.522686 1.773713 37 H 8.933017 2.490406 4.906460 4.844690 1.770885 38 H 8.846692 4.030152 2.546843 3.489039 3.451411 39 H 10.543551 4.291761 4.499011 4.655550 3.447619 40 H 13.989543 4.534223 6.139616 4.712630 6.464806 41 H 13.013343 5.791104 6.570405 6.212673 5.494457 42 H 12.137105 4.677311 3.659668 2.547464 6.692970 43 H 6.614332 5.159862 4.579375 5.161723 5.956006 44 H 11.643548 6.868879 4.780346 5.186066 7.113408 45 H 4.581467 6.831857 5.836673 6.879802 6.724148 46 H 4.597562 5.566275 4.771421 6.149449 3.667673 47 H 2.672229 8.948435 7.712734 9.011773 8.193167 48 H 2.672943 8.043782 6.960577 8.488085 5.961140 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083326 4.625392 2.398789 0.000000 40 H 4.981852 6.206338 6.002942 4.952652 0.000000 41 H 4.464243 6.232585 4.736021 2.502791 4.298688 42 H 6.172140 6.983531 4.554548 5.284779 4.175707 43 H 6.857747 5.700978 6.556983 8.253642 9.350874 44 H 7.131935 8.289311 3.756047 4.579038 6.635399 45 H 8.023997 6.801496 7.374099 9.220030 11.163679 46 H 5.405975 4.698915 4.639164 6.058601 9.561182 47 H 9.732454 8.534015 8.815030 10.695680 13.291425 48 H 7.733718 6.990718 6.712415 8.144529 11.997704 41 42 43 44 45 41 H 0.000000 42 H 6.054773 0.000000 43 H 10.419955 7.491925 0.000000 44 H 5.486371 4.162770 9.282234 0.000000 45 H 11.585197 9.171546 2.222065 10.192524 0.000000 46 H 8.503495 8.320231 4.795484 8.055585 4.295547 47 H 13.159177 11.216392 4.678927 11.566465 2.457333 48 H 10.562771 10.552439 6.336886 9.750813 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933906 0.0607892 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2922913574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1300 814. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000001000 -0.000004490 -0.000002155 2 9 -0.000000667 -0.000003227 -0.000002963 3 9 0.000000544 0.000002509 -0.000004170 4 8 0.000000295 0.000002161 0.000000562 5 7 -0.000000374 -0.000001447 0.000003010 6 7 -0.000000132 -0.000000284 -0.000001065 7 7 -0.000000185 -0.000000074 0.000004270 8 7 -0.000000767 -0.000001865 0.000004767 9 7 0.000000559 0.000003252 0.000004636 10 6 0.000000068 0.000000151 -0.000000552 11 6 -0.000000045 -0.000000540 -0.000002760 12 6 -0.000000445 -0.000001988 0.000001198 13 6 0.000000217 0.000000787 -0.000001582 14 6 0.000000407 0.000001712 -0.000004437 15 6 -0.000000261 -0.000001754 -0.000001997 16 6 -0.000000186 -0.000000909 -0.000002677 17 6 0.000000733 0.000003139 -0.000001332 18 6 -0.000000383 -0.000001771 -0.000000429 19 6 -0.000000012 -0.000000413 -0.000003581 20 6 0.000000752 0.000003735 -0.000002281 21 6 -0.000000426 -0.000002778 0.000003316 22 6 -0.000000868 -0.000004466 -0.000000867 23 6 0.000000488 0.000001926 -0.000003242 24 6 -0.000000198 -0.000000770 0.000000642 25 6 0.000000393 0.000000559 0.000006015 26 6 -0.000000473 -0.000002227 0.000001312 27 6 0.000000329 0.000001710 0.000001096 28 6 -0.000000253 -0.000001188 0.000002352 29 6 0.000000501 0.000002757 0.000002042 30 6 0.000000172 0.000001297 0.000002751 31 6 0.000000626 0.000002465 0.000003671 32 1 -0.000000305 -0.000001882 -0.000003927 33 1 -0.000000461 -0.000002165 0.000002158 34 1 -0.000000764 -0.000003695 0.000000230 35 1 0.000000674 0.000003084 -0.000003385 36 1 0.000000568 0.000002477 -0.000005088 37 1 0.000000324 0.000001229 -0.000006044 38 1 0.000000436 0.000002254 0.000002200 39 1 0.000000958 0.000004499 -0.000000592 40 1 -0.000000295 -0.000001800 -0.000004429 41 1 0.000001168 0.000005566 -0.000002105 42 1 -0.000000928 -0.000004369 0.000002231 43 1 -0.000001160 -0.000005810 -0.000000539 44 1 0.000000218 0.000001577 0.000006969 45 1 -0.000000862 -0.000004158 0.000000988 46 1 0.000000568 0.000002812 0.000000591 47 1 -0.000000494 -0.000002295 0.000002784 48 1 0.000000944 0.000004702 0.000002407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006969 RMS 0.000002396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000050 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 37 DE= 7.69D-11 DEPred=-6.62D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00262 0.00278 0.00486 0.00514 Eigenvalues --- 0.00691 0.00993 0.01311 0.01511 0.01565 Eigenvalues --- 0.01592 0.01803 0.01882 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02154 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02212 0.02236 Eigenvalues --- 0.02246 0.02258 0.02269 0.02279 0.02374 Eigenvalues --- 0.02391 0.02460 0.03040 0.03268 0.03944 Eigenvalues --- 0.04837 0.04947 0.05237 0.05498 0.05635 Eigenvalues --- 0.05680 0.05848 0.05994 0.06293 0.06567 Eigenvalues --- 0.07286 0.08317 0.08404 0.09422 0.12030 Eigenvalues --- 0.14545 0.15755 0.15914 0.15969 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16012 Eigenvalues --- 0.16019 0.16077 0.16191 0.16366 0.17164 Eigenvalues --- 0.17999 0.19145 0.20011 0.21046 0.22021 Eigenvalues --- 0.22443 0.22899 0.23449 0.23836 0.24141 Eigenvalues --- 0.24261 0.24472 0.24738 0.24964 0.24977 Eigenvalues --- 0.25088 0.25537 0.26108 0.26509 0.26964 Eigenvalues --- 0.27811 0.28280 0.29823 0.31439 0.32221 Eigenvalues --- 0.32925 0.33515 0.33976 0.34130 0.34393 Eigenvalues --- 0.34453 0.34526 0.34598 0.34910 0.35349 Eigenvalues --- 0.35371 0.35406 0.35455 0.35514 0.35587 Eigenvalues --- 0.35682 0.35854 0.35960 0.36565 0.36760 Eigenvalues --- 0.37607 0.40857 0.41466 0.42005 0.42296 Eigenvalues --- 0.43107 0.43451 0.44949 0.45439 0.46153 Eigenvalues --- 0.46338 0.46741 0.47053 0.47403 0.47481 Eigenvalues --- 0.47976 0.48816 0.50571 0.51180 0.51357 Eigenvalues --- 0.52380 0.53029 0.54386 0.55416 0.59505 Eigenvalues --- 0.63479 0.64293 1.22480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-5.06808196D-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= 1.00730877D-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 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 -0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 -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 0.000005 0.000004 NO Predicted change in Energy=-6.056550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472897 2.591664 2 9 0 -3.556753 -1.012204 1.734254 3 9 0 -6.955567 -0.992643 -1.493797 4 8 0 -0.810247 0.377284 -1.214069 5 7 0 -2.235622 1.998446 0.849179 6 7 0 1.595688 -1.030316 0.201465 7 7 0 -2.017954 2.782754 -0.241232 8 7 0 -3.912017 3.418882 0.836701 9 7 0 8.778250 0.623466 -1.724933 10 6 0 -1.520869 -0.153327 -0.117485 11 6 0 -0.845205 -1.510787 0.243363 12 6 0 -1.409799 0.829737 1.070457 13 6 0 -2.986926 -0.390481 -0.483529 14 6 0 -0.756611 -2.417714 -0.979193 15 6 0 0.511451 -1.321221 0.856837 16 6 0 -3.938724 -0.807455 0.446722 17 6 0 -3.444477 -0.186694 -1.787141 18 6 0 2.682266 -0.902062 1.038021 19 6 0 -5.273558 -1.016216 0.142529 20 6 0 -4.773421 -0.384852 -2.146439 21 6 0 -3.372121 2.383632 1.460538 22 6 0 2.406595 -1.104599 2.371478 23 6 0 -5.667464 -0.797248 -1.169842 24 6 0 3.989624 -0.576474 0.465083 25 6 0 -3.052097 3.614792 -0.192045 26 6 0 5.137300 -0.464389 1.265935 27 6 0 4.112198 -0.369042 -0.917647 28 6 0 6.366366 -0.156425 0.710284 29 6 0 5.337375 -0.060806 -1.484608 30 6 0 6.477968 0.048459 -0.674588 31 6 0 7.741156 0.364458 -1.251627 32 1 0 -1.489420 -1.977497 0.997826 33 1 0 -0.366614 1.145281 1.165273 34 1 0 -1.728063 0.376281 2.010276 35 1 0 -0.107645 -1.970309 -1.733200 36 1 0 -1.745554 -2.573575 -1.417949 37 1 0 -0.345411 -3.391303 -0.703503 38 1 0 -1.053969 1.317884 -1.280982 39 1 0 -2.721838 0.130883 -2.531348 40 1 0 -5.976835 -1.334799 0.901658 41 1 0 -5.117811 -0.224572 -3.161370 42 1 0 -3.750059 1.889220 2.345116 43 1 0 3.078934 -1.066119 3.216766 44 1 0 -3.177407 4.395985 -0.928543 45 1 0 5.071038 -0.621843 2.338293 46 1 0 3.225986 -0.453637 -1.537171 47 1 0 7.247358 -0.072887 1.337910 48 1 0 5.422592 0.097769 -2.554609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734407 4.687497 0.000000 4 O 4.509946 4.262227 6.302373 0.000000 5 N 4.898724 3.404815 6.059210 2.986110 0.000000 6 N 2.573896 5.375632 8.717757 3.126275 4.926649 7 N 5.813324 4.546665 6.340549 2.862037 1.360704 8 N 6.981350 4.535013 5.844311 4.803952 2.197292 9 N 9.353522 12.914863 15.818287 9.605252 11.393945 10 C 3.772980 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134300 6.373595 2.385401 3.822956 12 C 3.504115 2.905647 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836820 14 C 3.988998 4.144761 6.381433 2.805362 5.003288 15 C 1.757641 4.173204 7.835164 2.986712 4.308904 16 C 5.198379 1.358515 3.591831 3.734862 3.306903 17 C 6.198209 3.618604 3.614326 2.754206 3.631302 18 C 2.544640 6.278712 9.965246 4.348136 5.712638 19 C 6.517990 2.341159 2.346757 4.868608 4.337811 20 C 7.357734 4.115050 2.357353 4.142090 4.592849 21 C 5.756746 3.411849 5.741812 4.212144 1.346759 22 C 1.711739 5.998009 10.129312 5.039861 5.787613 23 C 7.468803 3.596538 1.342510 4.997403 4.865172 24 C 3.977970 7.664755 11.126887 5.173777 6.747698 25 C 6.934396 5.037301 6.177385 4.068401 2.088864 26 C 4.693328 8.723874 12.415014 6.498626 7.784549 27 C 4.984116 8.139966 11.100281 4.987518 7.001535 28 C 6.068092 10.012451 13.528900 7.449279 8.868876 29 C 6.297498 9.506405 12.328212 6.169146 8.187634 30 C 6.767432 10.374158 13.498698 7.315548 9.058199 31 C 8.187175 11.766623 14.761234 8.551495 10.325667 32 H 2.794236 2.397495 6.087436 3.301325 4.048091 33 H 3.183581 3.893003 7.419950 2.539271 2.078700 34 H 3.145767 2.312615 6.440441 3.352430 2.058442 35 H 4.436957 4.983728 6.921501 2.504863 5.191145 36 H 4.849107 3.956603 5.445121 3.102247 5.126736 37 H 3.967021 4.681398 7.076178 3.831318 5.918878 38 H 5.102782 4.559045 6.341347 0.973965 2.529240 39 H 6.392780 4.494340 4.501476 2.334549 3.892578 40 H 6.936782 2.579551 2.610208 5.839620 5.010984 41 H 8.311509 5.198500 2.597706 4.765430 5.416025 42 H 5.622344 2.971326 5.772146 4.857596 2.131497 43 H 2.445900 6.799492 11.085396 6.069714 6.575829 44 H 7.890267 6.040108 6.605400 4.672786 3.129768 45 H 4.411811 8.657715 12.627812 6.943129 7.903838 46 H 4.921289 7.551143 10.195902 4.133522 6.444884 47 H 6.764165 10.852106 14.511636 8.464056 9.718857 48 H 7.126625 10.012743 12.471292 6.381493 8.593403 6 7 8 9 10 6 N 0.000000 7 N 5.271992 0.000000 8 N 7.108706 2.270259 0.000000 9 N 7.618083 11.109541 13.244591 0.000000 10 C 3.253271 2.980433 4.403264 10.452710 0.000000 11 C 2.488086 4.477127 5.836011 10.051871 1.558663 12 C 3.639766 2.429950 3.608241 10.566602 1.545948 13 C 4.677496 3.326716 4.136430 11.873860 1.529560 14 C 2.975255 5.401892 6.878947 10.035860 2.540488 15 C 1.299888 4.944315 6.483521 8.876222 2.538425 16 C 5.544325 4.129436 4.244375 12.980179 2.567535 17 C 5.483569 3.639014 4.483672 12.249706 2.547378 18 C 1.377290 6.107899 7.886422 6.864559 4.422911 19 C 6.869514 5.017809 4.691031 14.269873 3.859386 20 C 6.818712 4.610439 4.910147 13.595667 3.840489 21 C 6.157876 2.211129 1.323783 12.683727 3.514748 22 C 2.317768 6.443167 7.921002 7.769478 4.746033 23 C 7.395147 5.195927 4.988343 14.526018 4.326239 24 C 2.450795 6.919125 8.862105 5.400645 5.557335 25 C 6.582841 1.328216 1.355050 12.298572 4.068039 26 C 3.741173 8.000821 9.856681 4.835828 6.807483 27 C 2.832404 6.926046 9.045116 4.838266 5.693702 28 C 4.876674 8.935378 10.883196 3.515067 7.930555 29 C 4.216990 7.983275 10.151253 3.516477 6.993790 30 C 5.076207 8.935595 11.027037 2.593290 8.020753 31 C 6.467120 10.104913 12.226490 1.169046 9.345560 32 H 3.324040 4.947182 5.917419 10.936337 2.138342 33 H 3.084279 2.717811 4.224583 9.604900 2.159665 34 H 4.037033 3.308238 3.924838 11.153273 2.202449 35 H 2.743695 5.335434 7.079620 9.256720 2.812324 36 H 4.020951 5.490823 6.759183 11.002988 2.756682 37 H 3.187647 6.413273 7.840378 10.020124 3.494225 38 H 3.838278 2.038674 4.131248 9.866703 1.932921 39 H 5.240008 3.573864 4.855020 11.538846 2.711059 40 H 7.610920 5.825220 5.183163 15.114441 4.721246 41 H 7.551752 5.213476 5.541956 13.995822 4.712569 42 H 6.457239 3.238486 2.154394 13.233516 3.899447 43 H 3.360556 7.262909 8.640216 7.730283 5.754008 44 H 7.314649 2.102199 2.147200 12.562001 4.908988 45 H 4.100115 8.276414 9.963810 5.639505 7.050077 46 H 2.452199 6.297030 8.460659 5.658891 4.963701 47 H 5.843761 9.823155 11.703645 3.494216 8.888557 48 H 4.849093 8.241515 10.472139 3.496450 7.363034 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891963 3.860246 2.486219 0.000000 16 C 3.178976 3.076508 1.394687 3.840834 4.498467 17 C 3.554207 3.652248 1.396526 3.585367 4.891537 18 C 3.666754 4.443555 5.892077 4.265235 2.218324 19 C 4.457026 4.381464 2.451974 4.860583 5.836916 20 C 4.733895 4.810156 2.440669 4.650779 6.150311 21 C 4.799304 2.533271 3.409322 5.987162 5.401159 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612279 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016395 6.502306 6.177641 26 C 6.158812 6.676636 8.310784 6.602595 4.722288 27 C 5.217985 5.990165 7.112418 5.282627 4.125630 28 C 7.352488 7.846718 9.432076 7.661891 5.971454 29 C 6.581233 7.269510 8.390759 6.553406 5.510041 30 C 7.543391 8.116185 9.476994 7.649440 6.310358 31 C 8.914995 9.452435 10.782006 8.945767 7.717239 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455886 4.176813 2.636240 34 H 2.731748 1.090952 2.896848 4.205598 3.037656 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229354 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220030 2.427790 2.700143 3.759547 3.739744 39 H 3.730396 3.896516 2.129708 3.573045 4.903321 40 H 5.176674 5.056830 3.427832 5.653410 6.488455 41 H 5.612639 5.724446 3.426226 5.347133 7.002657 42 H 4.941213 2.867765 3.712229 6.209785 5.539166 43 H 4.943453 5.324438 7.137460 5.843311 3.496614 44 H 6.457746 4.454050 4.810881 7.231134 7.034322 45 H 6.338840 6.761342 8.540902 6.942072 4.844964 46 H 4.567544 5.471496 6.301938 4.475491 3.721918 47 H 8.291874 8.708193 10.399956 8.656252 6.867475 48 H 7.049920 7.769069 8.674546 6.855081 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123765 2.426547 0.000000 21 C 3.395865 4.142370 6.901443 4.112369 4.757986 22 C 6.637474 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777552 1.464053 9.279222 9.145913 25 C 4.555261 4.141206 7.402564 5.147142 4.772816 26 C 9.119375 9.112918 2.504135 10.485824 10.482032 27 C 8.177472 7.608720 2.480616 9.467588 8.970195 28 C 10.328998 10.123769 3.773060 11.685437 11.502517 29 C 9.504395 8.787963 3.757789 10.777397 10.137614 30 C 10.511775 9.987392 4.271285 11.827916 11.355521 31 C 11.860749 11.212000 5.695518 13.161790 12.568882 32 H 2.769802 3.845162 4.308264 3.996911 4.817425 33 H 4.133940 4.468126 3.674708 5.458587 5.720899 34 H 2.955157 4.205163 4.693660 4.242413 5.208821 35 H 4.558668 3.783998 4.074853 5.578110 4.945089 36 H 3.377303 2.952939 5.332104 4.160201 3.806466 37 H 4.572875 4.587810 4.289062 5.535652 5.543292 38 H 3.977919 2.869579 4.925991 5.027857 4.181226 39 H 3.351148 1.084854 6.558332 3.869978 2.150147 40 H 2.153824 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303263 4.634474 7.132640 3.951455 5.137387 43 H 7.549012 8.268456 2.220627 8.900424 9.533497 44 H 5.435691 4.670060 8.140789 5.901946 5.185261 45 H 9.208057 9.472200 2.734129 10.582419 10.820460 46 H 7.442720 6.680481 2.669893 8.682173 8.022870 47 H 11.245543 11.139759 4.649465 12.613173 12.519470 48 H 9.872266 8.904765 4.627747 11.087071 10.215586 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722870 8.821896 0.000000 24 C 7.996778 2.533622 9.796993 0.000000 25 C 2.085474 7.657782 5.221334 8.220971 0.000000 26 C 8.975485 3.014771 11.080917 1.403953 9.264537 27 C 8.321540 3.777363 9.792281 1.403565 8.229493 28 C 10.092221 4.397544 12.196664 2.425998 10.185467 29 C 9.513385 4.954632 11.033943 2.425622 9.250080 30 C 10.345824 5.213842 12.184910 2.807357 10.186939 31 C 11.616275 6.613816 13.459099 4.231600 11.321735 32 H 4.772642 4.222299 4.852610 5.680370 5.927179 33 H 3.264011 3.769295 6.109435 4.736192 3.892636 34 H 2.652282 4.406685 5.197038 5.998942 4.134155 35 H 6.309800 4.890730 5.710082 4.854157 6.499101 36 H 5.958634 5.810163 4.312573 6.358183 6.442499 37 H 6.869783 4.717845 5.938926 5.299187 7.528154 38 H 3.745075 5.584299 5.076463 5.663494 3.233278 39 H 4.629568 7.201733 3.375180 7.383947 4.209398 40 H 4.574234 8.514415 2.162356 10.004797 5.852242 41 H 5.586788 9.381020 2.143888 9.809198 5.274920 42 H 1.081554 6.846023 4.821668 8.337677 3.146735 43 H 7.523379 1.080755 9.788468 2.939534 8.433295 44 H 3.129727 8.504566 5.764397 8.833678 1.080923 45 H 9.005014 2.708027 11.298372 2.163430 9.504578 46 H 7.782762 4.046318 8.907663 2.146451 7.601040 47 H 10.900590 5.056251 13.175969 3.410023 11.046199 48 H 9.934463 5.899853 11.211957 3.409771 9.474783 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134679 8.069224 7.512743 8.389324 33 H 5.735350 5.166380 6.872734 6.404061 7.171919 34 H 6.956578 6.575476 8.215445 7.894661 8.640308 35 H 6.226720 4.586530 7.153574 5.775486 6.968959 36 H 7.682810 6.278815 8.727843 7.515738 8.663369 37 H 6.519634 5.389824 7.583613 6.632977 7.641421 38 H 6.927848 5.446743 7.823049 6.541523 7.662195 39 H 8.748700 7.039745 9.653299 8.129164 9.385669 40 H 11.154116 10.297143 12.400799 11.633085 12.630126 41 H 11.172548 9.499907 12.119434 10.590054 11.862577 42 H 9.256848 8.806841 10.449851 10.052404 10.822179 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877920 8.708843 10.700178 9.626718 10.592060 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873561 1.084914 3.408048 2.157971 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496294 3.322721 0.000000 34 H 10.015301 2.573379 1.777339 0.000000 35 H 8.202849 3.060696 4.263228 4.705938 0.000000 36 H 9.932641 2.501377 4.733329 4.522686 1.773713 37 H 8.933014 2.490406 4.906462 4.844689 1.770885 38 H 8.846700 4.030152 2.546843 3.489040 3.451412 39 H 10.543552 4.291759 4.499010 4.655552 3.447616 40 H 13.989546 4.534226 6.139615 4.712632 6.464808 41 H 13.013343 5.791103 6.570404 6.212676 5.494454 42 H 12.137111 4.677304 3.659668 2.547463 6.692967 43 H 6.614332 5.159861 4.579380 5.161720 5.956006 44 H 11.643565 6.868877 4.780345 5.186066 7.113410 45 H 4.581467 6.831857 5.836674 6.879798 6.724149 46 H 4.597562 5.566275 4.771427 6.149451 3.667672 47 H 2.672230 8.948435 7.712736 9.011770 8.193168 48 H 2.672943 8.043782 6.960582 8.488086 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771866 0.000000 38 H 3.954808 4.797080 0.000000 39 H 3.083324 4.625389 2.398786 0.000000 40 H 4.981856 6.206342 6.002938 4.952652 0.000000 41 H 4.464241 6.232583 4.736016 2.502791 4.298688 42 H 6.172134 6.983525 4.554549 5.284779 4.175692 43 H 6.857747 5.700976 6.556988 8.253641 9.350876 44 H 7.131935 8.289312 3.756049 4.579041 6.635384 45 H 8.023998 6.801496 7.374103 9.220028 11.163679 46 H 5.405974 4.698911 4.639174 6.058602 9.561184 47 H 9.732454 8.534014 8.815036 10.695679 13.291427 48 H 7.733717 6.990713 6.712424 8.144530 11.997707 41 42 43 44 45 41 H 0.000000 42 H 6.054771 0.000000 43 H 10.419954 7.491925 0.000000 44 H 5.486368 4.162769 9.282239 0.000000 45 H 11.585196 9.171545 2.222065 10.192529 0.000000 46 H 8.503496 8.320236 4.795484 8.055601 4.295547 47 H 13.159177 11.216394 4.678927 11.566475 2.457333 48 H 10.562772 10.552446 6.336886 9.750832 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933912 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2926329112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1861. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 3315 2996. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 461. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3113 591. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000898 -0.000004923 -0.000002141 2 9 -0.000000607 -0.000003277 -0.000002960 3 9 0.000000635 0.000002514 -0.000004151 4 8 0.000000566 0.000002101 0.000000620 5 7 -0.000000395 -0.000001744 0.000003020 6 7 -0.000000025 -0.000000468 -0.000001038 7 7 0.000000195 0.000000648 0.000004869 8 7 -0.000000131 -0.000001419 0.000005162 9 7 0.000000578 0.000003279 0.000004625 10 6 0.000000051 0.000000171 -0.000000675 11 6 -0.000000053 -0.000000476 -0.000002859 12 6 -0.000000490 -0.000001959 0.000001184 13 6 0.000000156 0.000000693 -0.000001443 14 6 0.000000419 0.000001713 -0.000004420 15 6 -0.000000307 -0.000001406 -0.000002000 16 6 -0.000000319 -0.000001010 -0.000002717 17 6 0.000000614 0.000003119 -0.000001522 18 6 -0.000000366 -0.000001931 -0.000000437 19 6 0.000000015 -0.000000383 -0.000003648 20 6 0.000000721 0.000003718 -0.000002248 21 6 -0.000000623 -0.000002847 0.000003203 22 6 -0.000000910 -0.000004110 -0.000000872 23 6 0.000000388 0.000001924 -0.000003218 24 6 -0.000000163 -0.000000814 0.000000664 25 6 -0.000000386 0.000000003 0.000005169 26 6 -0.000000437 -0.000002202 0.000001282 27 6 0.000000361 0.000001722 0.000001044 28 6 -0.000000273 -0.000001169 0.000002214 29 6 0.000000605 0.000002774 0.000002157 30 6 0.000000224 0.000001331 0.000002718 31 6 0.000000412 0.000002363 0.000003777 32 1 -0.000000377 -0.000001877 -0.000003897 33 1 -0.000000473 -0.000002160 0.000002153 34 1 -0.000000754 -0.000003747 0.000000273 35 1 0.000000683 0.000003103 -0.000003386 36 1 0.000000555 0.000002491 -0.000005081 37 1 0.000000327 0.000001221 -0.000006040 38 1 0.000000443 0.000002252 0.000002236 39 1 0.000000933 0.000004470 -0.000000558 40 1 -0.000000293 -0.000001793 -0.000004437 41 1 0.000001168 0.000005568 -0.000002098 42 1 -0.000000923 -0.000004339 0.000002248 43 1 -0.000001180 -0.000005764 -0.000000559 44 1 0.000000235 0.000001595 0.000006990 45 1 -0.000000875 -0.000004160 0.000000993 46 1 0.000000562 0.000002809 0.000000603 47 1 -0.000000519 -0.000002302 0.000002780 48 1 0.000000929 0.000004700 0.000002423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006990 RMS 0.000002396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000050 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 38 DE= -3.91D-11 DEPred=-6.06D-12 R= 6.46D+00 Trust test= 6.46D+00 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00102 0.00261 0.00280 0.00486 0.00516 Eigenvalues --- 0.00693 0.00993 0.01311 0.01508 0.01567 Eigenvalues --- 0.01593 0.01803 0.01882 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02212 0.02236 Eigenvalues --- 0.02246 0.02258 0.02269 0.02279 0.02374 Eigenvalues --- 0.02386 0.02460 0.03073 0.03263 0.03944 Eigenvalues --- 0.04837 0.04950 0.05239 0.05498 0.05635 Eigenvalues --- 0.05680 0.05842 0.05985 0.06282 0.06566 Eigenvalues --- 0.07271 0.08317 0.08404 0.09423 0.12035 Eigenvalues --- 0.14543 0.15746 0.15912 0.15967 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16012 Eigenvalues --- 0.16020 0.16078 0.16189 0.16355 0.17167 Eigenvalues --- 0.17980 0.19140 0.20087 0.21020 0.22019 Eigenvalues --- 0.22448 0.22893 0.23447 0.23835 0.24128 Eigenvalues --- 0.24260 0.24477 0.24737 0.24963 0.24975 Eigenvalues --- 0.25094 0.25521 0.26107 0.26515 0.26931 Eigenvalues --- 0.27814 0.28276 0.29824 0.31442 0.32203 Eigenvalues --- 0.32937 0.33517 0.33986 0.34113 0.34393 Eigenvalues --- 0.34453 0.34524 0.34596 0.34909 0.35351 Eigenvalues --- 0.35371 0.35407 0.35456 0.35511 0.35587 Eigenvalues --- 0.35682 0.35849 0.35961 0.36573 0.36758 Eigenvalues --- 0.37615 0.40861 0.41466 0.41997 0.42298 Eigenvalues --- 0.43113 0.43451 0.44962 0.45439 0.46158 Eigenvalues --- 0.46341 0.46738 0.47050 0.47382 0.47475 Eigenvalues --- 0.47973 0.48823 0.50590 0.51167 0.51334 Eigenvalues --- 0.52379 0.53027 0.54373 0.55414 0.59504 Eigenvalues --- 0.63494 0.64264 1.22502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.87827767D-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= 1.01847507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 -0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 -0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 -0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 -0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 -0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 -0.00000 0.00000 0.00000 0.00000 1.86573 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0.00000 0.00200 D103 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D104 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13944 D105 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D106 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D107 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D108 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D109 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D111 3.13888 0.00000 0.00000 -0.00000 -0.00000 3.13888 D112 -0.00147 0.00000 0.00000 -0.00000 -0.00000 -0.00147 D113 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D114 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D115 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D117 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14098 0.00000 0.00000 -0.00000 -0.00000 3.14098 D120 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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 0.000005 0.000004 NO Predicted change in Energy=-5.739431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472902 2.591664 2 9 0 -3.556753 -1.012212 1.734253 3 9 0 -6.955567 -0.992647 -1.493797 4 8 0 -0.810245 0.377281 -1.214067 5 7 0 -2.235618 1.998448 0.849178 6 7 0 1.595687 -1.030319 0.201466 7 7 0 -2.017945 2.782756 -0.241233 8 7 0 -3.912006 3.418892 0.836698 9 7 0 8.778246 0.623474 -1.724934 10 6 0 -1.520870 -0.153328 -0.117484 11 6 0 -0.845206 -1.510789 0.243364 12 6 0 -1.409800 0.829736 1.070457 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756613 -2.417716 -0.979191 15 6 0 0.511450 -1.321223 0.856838 16 6 0 -3.938724 -0.807460 0.446721 17 6 0 -3.444479 -0.186694 -1.787141 18 6 0 2.682265 -0.902064 1.038022 19 6 0 -5.273558 -1.016222 0.142528 20 6 0 -4.773422 -0.384853 -2.146439 21 6 0 -3.372117 2.383640 1.460536 22 6 0 2.406594 -1.104599 2.371479 23 6 0 -5.667465 -0.797251 -1.169842 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052087 3.614795 -0.192050 26 6 0 5.137299 -0.464393 1.265934 27 6 0 4.112195 -0.369037 -0.917646 28 6 0 6.366365 -0.156427 0.710283 29 6 0 5.337371 -0.060799 -1.484608 30 6 0 6.477966 0.048462 -0.674589 31 6 0 7.741152 0.364463 -1.251627 32 1 0 -1.489422 -1.977498 0.997828 33 1 0 -0.366614 1.145277 1.165276 34 1 0 -1.728068 0.376281 2.010276 35 1 0 -0.107647 -1.970312 -1.733198 36 1 0 -1.745555 -2.573577 -1.417948 37 1 0 -0.345414 -3.391305 -0.703501 38 1 0 -1.053964 1.317882 -1.280980 39 1 0 -2.721840 0.130885 -2.531348 40 1 0 -5.976835 -1.334807 0.901657 41 1 0 -5.117813 -0.224572 -3.161369 42 1 0 -3.750056 1.889230 2.345114 43 1 0 3.078933 -1.066117 3.216766 44 1 0 -3.177393 4.395988 -0.928549 45 1 0 5.071039 -0.621851 2.338291 46 1 0 3.225982 -0.453629 -1.537169 47 1 0 7.247357 -0.072892 1.337909 48 1 0 5.422587 0.097780 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509946 4.262227 6.302375 0.000000 5 N 4.898728 3.404824 6.059216 2.986109 0.000000 6 N 2.573896 5.375630 8.717757 3.126273 4.926648 7 N 5.813325 4.546675 6.340560 2.862037 1.360704 8 N 6.981355 4.535029 5.844326 4.803952 2.197292 9 N 9.353522 12.914861 15.818285 9.605246 11.393937 10 C 3.772982 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134296 6.373595 2.385400 3.822957 12 C 3.504118 2.905650 6.375893 2.404835 1.448043 13 C 4.958773 2.372721 4.139244 2.420969 2.836823 14 C 3.988997 4.144756 6.381432 2.805361 5.003288 15 C 1.757641 4.173202 7.835164 2.986711 4.308904 16 C 5.198380 1.358515 3.591830 3.734864 3.306911 17 C 6.198212 3.618604 3.614326 2.754209 3.631304 18 C 2.544640 6.278711 9.965246 4.348133 5.712635 19 C 6.517991 2.341159 2.346757 4.868610 4.337819 20 C 7.357736 4.115049 2.357353 4.142093 4.592853 21 C 5.756752 3.411864 5.741821 4.212144 1.346759 22 C 1.711739 5.998008 10.129312 5.039858 5.787611 23 C 7.468804 3.596538 1.342510 4.997406 4.865177 24 C 3.977970 7.664753 11.126886 5.173773 6.747694 25 C 6.934399 5.037313 6.177396 4.068399 2.088865 26 C 4.693328 8.723873 12.415014 6.498623 7.784547 27 C 4.984116 8.139963 11.100279 4.987512 7.001527 28 C 6.068092 10.012450 13.528899 7.449276 8.868872 29 C 6.297498 9.506402 12.328210 6.169140 8.187626 30 C 6.767432 10.374156 13.498697 7.315544 9.058192 31 C 8.187175 11.766621 14.761232 8.551490 10.325659 32 H 2.794236 2.397490 6.087436 3.301325 4.048093 33 H 3.183580 3.893003 7.419952 2.539271 2.078700 34 H 3.145774 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983724 6.921500 2.504862 5.191145 36 H 4.849107 3.956597 5.445119 3.102247 5.126737 37 H 3.967020 4.681391 7.076176 3.831317 5.918879 38 H 5.102782 4.559048 6.341353 0.973965 2.529238 39 H 6.392783 4.494340 4.501476 2.334552 3.892577 40 H 6.936782 2.579551 2.610208 5.839621 5.010993 41 H 8.311512 5.198500 2.597706 4.765433 5.416027 42 H 5.622352 2.971344 5.772153 4.857597 2.131497 43 H 2.445901 6.799491 11.085396 6.069711 6.575826 44 H 7.890270 6.040120 6.605414 4.672784 3.129768 45 H 4.411811 8.657715 12.627812 6.943128 7.903839 46 H 4.921289 7.551139 10.195899 4.133514 6.444874 47 H 6.764165 10.852106 14.511636 8.464053 9.718854 48 H 7.126625 10.012739 12.471289 6.381486 8.593392 6 7 8 9 10 6 N 0.000000 7 N 5.271988 0.000000 8 N 7.108705 2.270258 0.000000 9 N 7.618083 11.109527 13.244577 0.000000 10 C 3.253270 2.980434 4.403266 10.452708 0.000000 11 C 2.488086 4.477128 5.836014 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566600 1.545948 13 C 4.677496 3.326722 4.136437 11.873857 1.529561 14 C 2.975255 5.401893 6.878950 10.035861 2.540488 15 C 1.299888 4.944313 6.483522 8.876222 2.538425 16 C 5.544324 4.129446 4.244390 12.980176 2.567535 17 C 5.483569 3.639020 4.483677 12.249704 2.547379 18 C 1.377290 6.107893 7.886419 6.864559 4.422911 19 C 6.869513 5.017820 4.691048 14.269871 3.859386 20 C 6.818712 4.610446 4.910155 13.595665 3.840490 21 C 6.157877 2.211129 1.323783 12.683718 3.514750 22 C 2.317768 6.443162 7.921000 7.769477 4.746033 23 C 7.395147 5.195937 4.988357 14.526016 4.326240 24 C 2.450795 6.919117 8.862098 5.400645 5.557334 25 C 6.582837 1.328216 1.355050 12.298557 4.068039 26 C 3.741173 8.000815 9.856676 4.835828 6.807482 27 C 2.832404 6.926034 9.045105 4.838266 5.693699 28 C 4.876674 8.935370 10.883189 3.515067 7.930554 29 C 4.216990 7.983261 10.151241 3.516476 6.993787 30 C 5.076207 8.935583 11.027026 2.593290 8.020751 31 C 6.467120 10.104901 12.226477 1.169046 9.345557 32 H 3.324040 4.947184 5.917424 10.936338 2.138342 33 H 3.084278 2.717811 4.224582 9.604897 2.159665 34 H 4.037036 3.308239 3.924839 11.153274 2.202449 35 H 2.743694 5.335434 7.079621 9.256720 2.812323 36 H 4.020951 5.490825 6.759188 11.002989 2.756681 37 H 3.187648 6.413274 7.840382 10.020127 3.494225 38 H 3.838274 2.038673 4.131247 9.866694 1.932921 39 H 5.240010 3.573866 4.855020 11.538844 2.711060 40 H 7.610918 5.825232 5.183184 15.114438 4.721246 41 H 7.551753 5.213482 5.541961 13.995820 4.712570 42 H 6.457242 3.238486 2.154394 13.233510 3.899450 43 H 3.360556 7.262902 8.640212 7.730283 5.754007 44 H 7.314645 2.102199 2.147201 12.561982 4.908989 45 H 4.100114 8.276411 9.963809 5.639505 7.050078 46 H 2.452199 6.297016 8.460646 5.658890 4.963697 47 H 5.843761 9.823148 11.703639 3.494216 8.888557 48 H 4.849093 8.241499 10.472123 3.496450 7.363030 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054448 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178974 3.076510 1.394687 3.840831 4.498466 17 C 3.554208 3.652248 1.396527 3.585368 4.891539 18 C 3.666754 4.443555 5.892077 4.265236 2.218324 19 C 4.457024 4.381466 2.451974 4.860579 5.836915 20 C 4.733896 4.810156 2.440669 4.650780 6.150312 21 C 4.799308 2.533271 3.409328 5.987165 5.401161 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078754 2.796743 5.174816 6.523877 24 C 4.929267 5.612278 7.043203 5.291773 3.578521 25 C 5.597457 3.470964 4.016399 6.502306 6.177640 26 C 6.158812 6.676637 8.310784 6.602595 4.722288 27 C 5.217985 5.990162 7.112416 5.282629 4.125630 28 C 7.352488 7.846718 9.432076 7.661891 5.971454 29 C 6.581232 7.269506 8.390756 6.553407 5.510041 30 C 7.543391 8.116183 9.476992 7.649441 6.310358 31 C 8.914995 9.452433 10.782004 8.945768 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851956 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896847 4.205598 3.037659 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003862 1.092230 2.730223 38 H 3.220029 2.427790 2.700146 3.759547 3.739741 39 H 3.730398 3.896516 2.129708 3.573048 4.903323 40 H 5.176672 5.056832 3.427832 5.653405 6.488453 41 H 5.612640 5.724446 3.426226 5.347134 7.002659 42 H 4.941218 2.867765 3.712234 6.209790 5.539170 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810886 7.231134 7.034321 45 H 6.338840 6.761345 8.540903 6.942071 4.844964 46 H 4.567544 5.471491 6.301935 4.475493 3.721918 47 H 8.291874 8.708194 10.399956 8.656252 6.867475 48 H 7.049920 7.769064 8.674543 6.855084 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006876 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395877 4.142373 6.901442 4.112381 4.757991 22 C 6.637473 7.236831 1.376635 7.997548 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931732 7.777552 1.464053 9.279221 9.145913 25 C 4.555271 4.141208 7.402560 5.147154 4.772821 26 C 9.119375 9.112919 2.504135 10.485824 10.482033 27 C 8.177470 7.608718 2.480616 9.467586 8.970194 28 C 10.328997 10.123769 3.773060 11.685436 11.502517 29 C 9.504392 8.787961 3.757788 10.777394 10.137612 30 C 10.511773 9.987391 4.271285 11.827914 11.355520 31 C 11.860747 11.211998 5.695518 13.161788 12.568880 32 H 2.769800 3.845163 4.308265 3.996909 4.817426 33 H 4.133941 4.468127 3.674706 5.458588 5.720901 34 H 2.955156 4.205161 4.693663 4.242411 5.208818 35 H 4.558665 3.784000 4.074853 5.578107 4.945090 36 H 3.377299 2.952940 5.332104 4.160197 3.806467 37 H 4.572871 4.587812 4.289063 5.535648 5.543292 38 H 3.977923 2.869583 4.925986 5.027861 4.181231 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303275 4.634476 7.132641 3.951467 5.137391 43 H 7.549011 8.268457 2.220627 8.900424 9.533498 44 H 5.435703 4.670063 8.140783 5.901960 5.185268 45 H 9.208057 9.472201 2.734129 10.582419 10.820462 46 H 7.442716 6.680478 2.669893 8.682170 8.022868 47 H 11.245543 11.139760 4.649465 12.613173 12.519471 48 H 9.872263 8.904762 4.627747 11.087067 10.215583 21 22 23 24 25 21 C 0.000000 22 C 6.811103 0.000000 23 C 4.722878 8.821896 0.000000 24 C 7.996775 2.533622 9.796993 0.000000 25 C 2.085475 7.657778 5.221344 8.220964 0.000000 26 C 8.975484 3.014771 11.080917 1.403953 9.264531 27 C 8.321532 3.777363 9.792279 1.403565 8.229480 28 C 10.092217 4.397544 12.196664 2.425998 10.185459 29 C 9.513376 4.954632 11.033941 2.425622 9.250065 30 C 10.345817 5.213842 12.184909 2.807356 10.186927 31 C 11.616267 6.613816 13.459097 4.231600 11.321722 32 H 4.772647 4.222299 4.852610 5.680371 5.927181 33 H 3.264011 3.769291 6.109436 4.736190 3.892637 34 H 2.652282 4.406688 5.197036 5.998945 4.134156 35 H 6.309802 4.890730 5.710081 4.854157 6.499099 36 H 5.958638 5.810163 4.312571 6.358183 6.442500 37 H 6.869787 4.717846 5.938925 5.299189 7.528155 38 H 3.745074 5.584294 5.076468 5.663488 3.233276 39 H 4.629568 7.201734 3.375180 7.383948 4.209395 40 H 4.574248 8.514415 2.162356 10.004796 5.852257 41 H 5.586790 9.381021 2.143888 9.809199 5.274923 42 H 1.081554 6.846025 4.821676 8.337676 3.146735 43 H 7.523378 1.080755 9.788468 2.939534 8.433290 44 H 3.129727 8.504561 5.764409 8.833669 1.080923 45 H 9.005016 2.708027 11.298373 2.163430 9.504577 46 H 7.782752 4.046318 8.907660 2.146451 7.601024 47 H 10.900588 5.056251 13.175969 3.410023 11.046193 48 H 9.934452 5.899852 11.211954 3.409771 9.474765 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735349 5.166376 6.872733 6.404057 7.171916 34 H 6.956582 6.575477 8.215449 7.894661 8.640309 35 H 6.226720 4.586531 7.153573 5.775487 6.968959 36 H 7.682810 6.278817 8.727843 7.515740 8.663369 37 H 6.519634 5.389828 7.583614 6.632981 7.641423 38 H 6.927844 5.446734 7.823043 6.541513 7.662187 39 H 8.748701 7.039743 9.653299 8.129162 9.385668 40 H 11.154115 10.297140 12.400798 11.633082 12.630124 41 H 11.172549 9.499906 12.119434 10.590053 11.862576 42 H 9.256849 8.806837 10.449850 10.052399 10.822175 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877913 8.708827 10.700167 9.626700 10.592045 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496292 3.322718 0.000000 34 H 10.015302 2.573379 1.777339 0.000000 35 H 8.202849 3.060696 4.263227 4.705939 0.000000 36 H 9.932641 2.501377 4.733328 4.522685 1.773713 37 H 8.933017 2.490406 4.906460 4.844690 1.770885 38 H 8.846691 4.030151 2.546843 3.489039 3.451411 39 H 10.543550 4.291761 4.499011 4.655550 3.447619 40 H 13.989543 4.534223 6.139616 4.712630 6.464805 41 H 13.013342 5.791105 6.570406 6.212673 5.494456 42 H 12.137106 4.677311 3.659668 2.547464 6.692970 43 H 6.614332 5.159862 4.579375 5.161723 5.956006 44 H 11.643548 6.868879 4.780346 5.186067 7.113408 45 H 4.581467 6.831857 5.836675 6.879805 6.724147 46 H 4.597562 5.566275 4.771421 6.149449 3.667674 47 H 2.672229 8.948435 7.712736 9.011775 8.193167 48 H 2.672943 8.043783 6.960577 8.488085 5.961141 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083327 4.625392 2.398790 0.000000 40 H 4.981851 6.206337 6.002942 4.952652 0.000000 41 H 4.464243 6.232585 4.736021 2.502791 4.298688 42 H 6.172139 6.983531 4.554548 5.284779 4.175707 43 H 6.857748 5.700978 6.556982 8.253641 9.350875 44 H 7.131936 8.289312 3.756047 4.579039 6.635401 45 H 8.023997 6.801495 7.374100 9.220030 11.163680 46 H 5.405976 4.698916 4.639162 6.058600 9.561181 47 H 9.732454 8.534014 8.815031 10.695680 13.291426 48 H 7.733719 6.990719 6.712413 8.144527 11.997703 41 42 43 44 45 41 H 0.000000 42 H 6.054773 0.000000 43 H 10.419955 7.491926 0.000000 44 H 5.486373 4.162770 9.282233 0.000000 45 H 11.585198 9.171549 2.222066 10.192526 0.000000 46 H 8.503494 8.320230 4.795484 8.055583 4.295547 47 H 13.159177 11.216394 4.678928 11.566466 2.457333 48 H 10.562769 10.552438 6.336886 9.750811 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933906 0.0607892 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2922458729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3414 3114. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2895 1151. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000956 -0.000004520 -0.000002062 2 9 -0.000000638 -0.000003227 -0.000002924 3 9 0.000000662 0.000002527 -0.000004147 4 8 0.000000318 0.000002114 0.000000523 5 7 -0.000000339 -0.000001518 0.000002973 6 7 0.000000125 -0.000000244 -0.000001102 7 7 -0.000000056 -0.000000049 0.000004254 8 7 -0.000000656 -0.000001789 0.000004715 9 7 0.000000578 0.000003257 0.000004628 10 6 0.000000140 0.000000199 -0.000000553 11 6 -0.000000128 -0.000000573 -0.000002864 12 6 -0.000000522 -0.000001920 0.000001160 13 6 0.000000319 0.000000796 -0.000001492 14 6 0.000000408 0.000001699 -0.000004439 15 6 -0.000000280 -0.000001723 -0.000001939 16 6 -0.000000382 -0.000000964 -0.000002595 17 6 0.000000654 0.000003161 -0.000001502 18 6 -0.000000504 -0.000001808 -0.000000401 19 6 0.000000010 -0.000000378 -0.000003716 20 6 0.000000680 0.000003711 -0.000002241 21 6 -0.000000485 -0.000002737 0.000003278 22 6 -0.000000838 -0.000004428 -0.000000930 23 6 0.000000436 0.000001900 -0.000003169 24 6 -0.000000221 -0.000000786 0.000000685 25 6 0.000000184 0.000000501 0.000006097 26 6 -0.000000451 -0.000002223 0.000001317 27 6 0.000000326 0.000001711 0.000001087 28 6 -0.000000247 -0.000001178 0.000002274 29 6 0.000000579 0.000002771 0.000002076 30 6 0.000000203 0.000001302 0.000002758 31 6 0.000000512 0.000002437 0.000003721 32 1 -0.000000345 -0.000001909 -0.000003878 33 1 -0.000000409 -0.000002165 0.000002155 34 1 -0.000000777 -0.000003730 0.000000274 35 1 0.000000694 0.000003110 -0.000003399 36 1 0.000000540 0.000002482 -0.000005092 37 1 0.000000331 0.000001220 -0.000006026 38 1 0.000000413 0.000002305 0.000002205 39 1 0.000000993 0.000004508 -0.000000598 40 1 -0.000000274 -0.000001794 -0.000004437 41 1 0.000001198 0.000005571 -0.000002100 42 1 -0.000000944 -0.000004396 0.000002267 43 1 -0.000001209 -0.000005813 -0.000000584 44 1 0.000000245 0.000001534 0.000006992 45 1 -0.000000864 -0.000004154 0.000000967 46 1 0.000000566 0.000002811 0.000000592 47 1 -0.000000519 -0.000002299 0.000002784 48 1 0.000000928 0.000004698 0.000002409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006992 RMS 0.000002396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000053 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 39 DE= 9.09D-13 DEPred=-5.74D-12 R=-1.58D-01 Trust test=-1.58D-01 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00262 0.00279 0.00486 0.00515 Eigenvalues --- 0.00691 0.00993 0.01311 0.01511 0.01565 Eigenvalues --- 0.01591 0.01803 0.01883 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02154 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02212 0.02236 Eigenvalues --- 0.02246 0.02259 0.02269 0.02280 0.02374 Eigenvalues --- 0.02385 0.02460 0.03056 0.03297 0.03945 Eigenvalues --- 0.04837 0.04953 0.05249 0.05499 0.05636 Eigenvalues --- 0.05680 0.05851 0.05993 0.06314 0.06573 Eigenvalues --- 0.07288 0.08317 0.08404 0.09421 0.12026 Eigenvalues --- 0.14541 0.15753 0.15916 0.15968 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16013 Eigenvalues --- 0.16020 0.16078 0.16188 0.16371 0.17172 Eigenvalues --- 0.18021 0.19148 0.20013 0.21042 0.22021 Eigenvalues --- 0.22443 0.22905 0.23448 0.23837 0.24143 Eigenvalues --- 0.24266 0.24482 0.24738 0.24963 0.24982 Eigenvalues --- 0.25100 0.25536 0.26108 0.26512 0.26978 Eigenvalues --- 0.27816 0.28286 0.29827 0.31441 0.32222 Eigenvalues --- 0.32945 0.33520 0.33991 0.34117 0.34398 Eigenvalues --- 0.34466 0.34521 0.34593 0.34911 0.35352 Eigenvalues --- 0.35372 0.35408 0.35455 0.35508 0.35586 Eigenvalues --- 0.35681 0.35853 0.35959 0.36574 0.36759 Eigenvalues --- 0.37639 0.40866 0.41470 0.41987 0.42299 Eigenvalues --- 0.43141 0.43450 0.44959 0.45465 0.46163 Eigenvalues --- 0.46348 0.46739 0.47060 0.47386 0.47483 Eigenvalues --- 0.47973 0.48837 0.50621 0.51186 0.51311 Eigenvalues --- 0.52381 0.53026 0.54393 0.55381 0.59488 Eigenvalues --- 0.63480 0.64216 1.22527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.57357225D-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= 1.00616679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 -0.00000 0.00000 -0.00000 -0.00000 1.86573 A3 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A4 1.91125 0.00000 0.00000 0.00000 0.00000 1.91125 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95266 -0.00000 0.00000 -0.00000 -0.00000 1.95266 A7 1.77915 -0.00000 0.00000 -0.00000 -0.00000 1.77915 A8 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A9 1.86424 0.00000 0.00000 0.00000 0.00000 1.86424 A10 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A11 1.93394 -0.00000 0.00000 -0.00000 -0.00000 1.93393 A12 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A14 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A15 1.93646 0.00000 0.00000 0.00000 0.00000 1.93646 A16 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A17 1.84973 0.00000 0.00000 -0.00000 -0.00000 1.84973 A18 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A19 1.90995 -0.00000 0.00000 -0.00000 -0.00000 1.90995 A20 1.87927 -0.00000 0.00000 -0.00000 -0.00000 1.87927 A21 1.93353 -0.00000 0.00000 -0.00000 -0.00000 1.93353 A22 1.90104 0.00000 0.00000 0.00000 0.00000 1.90104 A23 1.87626 0.00000 0.00000 -0.00000 -0.00000 1.87626 A24 1.89497 0.00000 0.00000 0.00000 0.00000 1.89497 A25 1.95703 0.00000 0.00000 0.00000 0.00000 1.95703 A26 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A27 2.14224 0.00000 0.00000 0.00000 0.00000 2.14224 A28 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A29 2.02935 0.00000 0.00000 0.00000 0.00000 2.02935 A30 1.92286 -0.00000 0.00000 -0.00000 -0.00000 1.92286 A31 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A32 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A33 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A34 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A35 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11174 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A38 2.18477 0.00000 0.00000 0.00000 0.00000 2.18477 A39 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A40 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A41 2.16077 -0.00000 0.00000 -0.00000 -0.00000 2.16077 A42 2.13342 -0.00000 0.00000 -0.00000 -0.00000 2.13342 A43 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 A44 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A47 2.20260 -0.00000 0.00000 -0.00000 -0.00000 2.20260 A48 2.04606 0.00000 0.00000 0.00000 0.00000 2.04606 A49 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A50 2.12368 -0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A53 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A54 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A55 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A56 2.21480 -0.00000 0.00000 0.00000 0.00000 2.21480 A57 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A58 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A59 2.24950 -0.00000 0.00000 0.00000 0.00000 2.24950 A60 2.06875 -0.00000 0.00000 -0.00000 -0.00000 2.06875 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A64 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A65 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A66 2.01711 0.00000 0.00000 0.00000 0.00000 2.01711 A67 2.11502 -0.00000 0.00000 -0.00000 -0.00000 2.11502 A68 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09655 -0.00000 0.00000 0.00000 0.00000 2.09655 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A73 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 A74 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A75 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A78 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A79 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A80 2.08752 0.00000 0.00000 0.00000 0.00000 2.08752 A81 2.08666 0.00000 0.00000 -0.00000 -0.00000 2.08666 A82 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A83 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A84 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00760 D2 -3.12644 -0.00000 0.00000 -0.00000 -0.00000 -3.12644 D3 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D4 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D5 -2.86609 0.00000 0.00000 -0.00000 -0.00000 -2.86609 D6 -0.79097 0.00000 0.00000 -0.00000 -0.00000 -0.79098 D7 1.33403 -0.00000 0.00000 -0.00000 -0.00000 1.33402 D8 3.00406 0.00000 0.00000 0.00000 0.00000 3.00406 D9 0.01698 0.00000 0.00000 0.00000 0.00000 0.01699 D10 -1.03561 -0.00000 0.00000 -0.00000 -0.00000 -1.03561 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.274085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749511 -1.472897 2.591662 2 9 0 -3.556752 -1.012204 1.734255 3 9 0 -6.955568 -0.992643 -1.493793 4 8 0 -0.810248 0.377284 -1.214070 5 7 0 -2.235621 1.998446 0.849178 6 7 0 1.595689 -1.030316 0.201464 7 7 0 -2.017953 2.782755 -0.241232 8 7 0 -3.912017 3.418882 0.836701 9 7 0 8.778251 0.623465 -1.724930 10 6 0 -1.520869 -0.153326 -0.117486 11 6 0 -0.845205 -1.510787 0.243361 12 6 0 -1.409798 0.829738 1.070455 13 6 0 -2.986927 -0.390481 -0.483529 14 6 0 -0.756611 -2.417713 -0.979196 15 6 0 0.511451 -1.321220 0.856836 16 6 0 -3.938724 -0.807455 0.446723 17 6 0 -3.444479 -0.186693 -1.787141 18 6 0 2.682266 -0.902062 1.038021 19 6 0 -5.273558 -1.016216 0.142531 20 6 0 -4.773423 -0.384852 -2.146437 21 6 0 -3.372121 2.383631 1.460538 22 6 0 2.406594 -1.104599 2.371478 23 6 0 -5.667466 -0.797248 -1.169839 24 6 0 3.989624 -0.576474 0.465084 25 6 0 -3.052097 3.614792 -0.192045 26 6 0 5.137299 -0.464388 1.265936 27 6 0 4.112199 -0.369044 -0.917646 28 6 0 6.366366 -0.156424 0.710286 29 6 0 5.337376 -0.060808 -1.484608 30 6 0 6.477969 0.048458 -0.674587 31 6 0 7.741157 0.364457 -1.251625 32 1 0 -1.489420 -1.977498 0.997824 33 1 0 -0.366613 1.145281 1.165271 34 1 0 -1.728061 0.376281 2.010275 35 1 0 -0.107644 -1.970307 -1.733202 36 1 0 -1.745553 -2.573574 -1.417952 37 1 0 -0.345411 -3.391302 -0.703506 38 1 0 -1.053970 1.317885 -1.280983 39 1 0 -2.721840 0.130884 -2.531348 40 1 0 -5.976834 -1.334800 0.901661 41 1 0 -5.117814 -0.224572 -3.161368 42 1 0 -3.750058 1.889219 2.345116 43 1 0 3.078933 -1.066119 3.216765 44 1 0 -3.177408 4.395984 -0.928544 45 1 0 5.071037 -0.621841 2.338294 46 1 0 3.225988 -0.453639 -1.537171 47 1 0 7.247357 -0.072885 1.337912 48 1 0 5.422594 0.097766 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414894 0.000000 3 F 8.734405 4.687497 0.000000 4 O 4.509947 4.262227 6.302373 0.000000 5 N 4.898724 3.404815 6.059210 2.986110 0.000000 6 N 2.573897 5.375632 8.717758 3.126277 4.926649 7 N 5.813323 4.546665 6.340550 2.862037 1.360704 8 N 6.981349 4.535013 5.844310 4.803951 2.197292 9 N 9.353522 12.914863 15.818290 9.605254 11.393945 10 C 3.772980 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134300 6.373595 2.385401 3.822956 12 C 3.504114 2.905648 6.375892 2.404835 1.448043 13 C 4.958770 2.372721 4.139244 2.420968 2.836819 14 C 3.988998 4.144762 6.381434 2.805361 5.003287 15 C 1.757641 4.173203 7.835163 2.986714 4.308904 16 C 5.198377 1.358515 3.591830 3.734863 3.306904 17 C 6.198209 3.618605 3.614326 2.754207 3.631302 18 C 2.544640 6.278711 9.965246 4.348138 5.712637 19 C 6.517988 2.341159 2.346757 4.868608 4.337811 20 C 7.357733 4.115050 2.357352 4.142091 4.592850 21 C 5.756745 3.411849 5.741811 4.212143 1.346759 22 C 1.711739 5.998007 10.129311 5.039862 5.787612 23 C 7.468801 3.596538 1.342510 4.997404 4.865172 24 C 3.977970 7.664754 11.126888 5.173779 6.747698 25 C 6.934395 5.037301 6.177385 4.068400 2.088864 26 C 4.693328 8.723872 12.415015 6.498628 7.784549 27 C 4.984116 8.139966 11.100284 4.987521 7.001536 28 C 6.068092 10.012450 13.528901 7.449281 8.868875 29 C 6.297498 9.506405 12.328215 6.169149 8.187635 30 C 6.767432 10.374158 13.498700 7.315551 9.058199 31 C 8.187175 11.766623 14.761236 8.551497 10.325667 32 H 2.794236 2.397495 6.087435 3.301325 4.048091 33 H 3.183581 3.893003 7.419950 2.539271 2.078700 34 H 3.145765 2.312615 6.440440 3.352430 2.058442 35 H 4.436957 4.983730 6.921503 2.504862 5.191144 36 H 4.849108 3.956605 5.445122 3.102245 5.126736 37 H 3.967022 4.681399 7.076178 3.831317 5.918878 38 H 5.102783 4.559045 6.341347 0.973965 2.529239 39 H 6.392780 4.494341 4.501476 2.334549 3.892578 40 H 6.936779 2.579551 2.610208 5.839620 5.010984 41 H 8.311509 5.198500 2.597706 4.765430 5.416025 42 H 5.622342 2.971325 5.772143 4.857595 2.131497 43 H 2.445900 6.799489 11.085394 6.069716 6.575828 44 H 7.890267 6.040108 6.605400 4.672785 3.129768 45 H 4.411811 8.657713 12.627811 6.943131 7.903836 46 H 4.921289 7.551144 10.195905 4.133525 6.444886 47 H 6.764165 10.852105 14.511636 8.464058 9.718856 48 H 7.126625 10.012743 12.471296 6.381496 8.593405 6 7 8 9 10 6 N 0.000000 7 N 5.271992 0.000000 8 N 7.108707 2.270259 0.000000 9 N 7.618083 11.109542 13.244592 0.000000 10 C 3.253272 2.980433 4.403263 10.452711 0.000000 11 C 2.488086 4.477127 5.836010 10.051871 1.558663 12 C 3.639766 2.429949 3.608241 10.566602 1.545948 13 C 4.677497 3.326717 4.136429 11.873861 1.529561 14 C 2.975255 5.401892 6.878946 10.035860 2.540488 15 C 1.299889 4.944315 6.483520 8.876222 2.538425 16 C 5.544325 4.129437 4.244375 12.980180 2.567535 17 C 5.483570 3.639015 4.483671 12.249709 2.547378 18 C 1.377290 6.107899 7.886422 6.864559 4.422912 19 C 6.869514 5.017810 4.691030 14.269874 3.859386 20 C 6.818714 4.610440 4.910145 13.595670 3.840489 21 C 6.157877 2.211129 1.323783 12.683727 3.514747 22 C 2.317768 6.443167 7.921002 7.769477 4.746033 23 C 7.395148 5.195928 4.988342 14.526021 4.326239 24 C 2.450795 6.919125 8.862105 5.400645 5.557336 25 C 6.582841 1.328217 1.355050 12.298574 4.068038 26 C 3.741173 8.000821 9.856680 4.835828 6.807483 27 C 2.832404 6.926048 9.045118 4.838266 5.693703 28 C 4.876674 8.935378 10.883196 3.515067 7.930555 29 C 4.216990 7.983276 10.151255 3.516476 6.993791 30 C 5.076207 8.935596 11.027037 2.593290 8.020754 31 C 6.467120 10.104914 12.226491 1.169046 9.345560 32 H 3.324040 4.947182 5.917419 10.936337 2.138342 33 H 3.084279 2.717811 4.224583 9.604900 2.159665 34 H 4.037033 3.308238 3.924838 11.153272 2.202449 35 H 2.743695 5.335433 7.079619 9.256720 2.812323 36 H 4.020952 5.490822 6.759183 11.002988 2.756682 37 H 3.187647 6.413273 7.840377 10.020123 3.494225 38 H 3.838280 2.038673 4.131247 9.866706 1.932921 39 H 5.240011 3.573864 4.855019 11.538850 2.711059 40 H 7.610920 5.825221 5.183163 15.114441 4.721246 41 H 7.551754 5.213477 5.541954 13.995827 4.712569 42 H 6.457239 3.238486 2.154394 13.233516 3.899446 43 H 3.360556 7.262908 8.640215 7.730283 5.754008 44 H 7.314650 2.102199 2.147200 12.562003 4.908988 45 H 4.100115 8.276413 9.963808 5.639505 7.050077 46 H 2.452199 6.297033 8.460662 5.658890 4.963703 47 H 5.843761 9.823154 11.703644 3.494216 8.888557 48 H 4.849093 8.241518 10.472141 3.496450 7.363036 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054450 0.000000 15 C 1.500934 2.891963 3.860246 2.486219 0.000000 16 C 3.178976 3.076509 1.394687 3.840835 4.498467 17 C 3.554207 3.652248 1.396527 3.585367 4.891538 18 C 3.666754 4.443554 5.892078 4.265236 2.218324 19 C 4.457026 4.381464 2.451974 4.860584 5.836916 20 C 4.733895 4.810156 2.440669 4.650780 6.150311 21 C 4.799304 2.533271 3.409321 5.987161 5.401159 22 C 3.907438 4.472043 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174818 6.523877 24 C 4.929267 5.612279 7.043205 5.291772 3.578520 25 C 5.597456 3.470963 4.016394 6.502306 6.177641 26 C 6.158812 6.676635 8.310785 6.602596 4.722288 27 C 5.217986 5.990166 7.112420 5.282627 4.125630 28 C 7.352488 7.846718 9.432077 7.661891 5.971454 29 C 6.581233 7.269510 8.390761 6.553405 5.510041 30 C 7.543392 8.116184 9.476995 7.649440 6.310358 31 C 8.914995 9.452435 10.782008 8.945767 7.717238 32 H 1.096379 2.809303 2.637338 2.153928 2.110465 33 H 2.851958 1.093980 3.455886 4.176812 2.636240 34 H 2.731748 1.090952 2.896848 4.205598 3.037655 35 H 2.159156 4.170893 3.513944 1.090805 2.740965 36 H 2.167972 4.229354 2.679562 1.093072 3.440511 37 H 2.163952 4.700748 4.003864 1.092230 2.730223 38 H 3.220030 2.427790 2.700143 3.759546 3.739745 39 H 3.730396 3.896517 2.129708 3.573045 4.903322 40 H 5.176674 5.056830 3.427832 5.653411 6.488454 41 H 5.612639 5.724446 3.426226 5.347133 7.002658 42 H 4.941213 2.867765 3.712227 6.209785 5.539165 43 H 4.943453 5.324437 7.137459 5.843312 3.496614 44 H 6.457745 4.454050 4.810881 7.231134 7.034322 45 H 6.338840 6.761340 8.540902 6.942073 4.844964 46 H 4.567544 5.471497 6.301941 4.475490 3.721918 47 H 8.291874 8.708192 10.399956 8.656253 6.867475 48 H 7.049920 7.769070 8.674549 6.855081 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384881 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123767 2.426547 0.000000 21 C 3.395864 4.142369 6.901442 4.112368 4.757985 22 C 6.637472 7.236831 1.376635 7.997547 8.513651 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931733 7.777554 1.464053 9.279222 9.145915 25 C 4.555261 4.141206 7.402564 5.147142 4.772815 26 C 9.119375 9.112920 2.504135 10.485824 10.482034 27 C 8.177474 7.608723 2.480616 9.467590 8.970199 28 C 10.328998 10.123772 3.773060 11.685437 11.502520 29 C 9.504396 8.787967 3.757789 10.777398 10.137617 30 C 10.511775 9.987395 4.271285 11.827917 11.355524 31 C 11.860750 11.212003 5.695518 13.161791 12.568885 32 H 2.769801 3.845161 4.308265 3.996910 4.817424 33 H 4.133941 4.468126 3.674707 5.458588 5.720900 34 H 2.955157 4.205163 4.693658 4.242413 5.208821 35 H 4.558670 3.784000 4.074853 5.578111 4.945091 36 H 3.377305 2.952939 5.332104 4.160203 3.806467 37 H 4.572876 4.587811 4.289063 5.535652 5.543292 38 H 3.977919 2.869580 4.925993 5.027857 4.181227 39 H 3.351148 1.084854 6.558334 3.869978 2.150147 40 H 2.153823 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884544 3.400985 1.083687 42 H 3.303262 4.634472 7.132639 3.951454 5.137385 43 H 7.549010 8.268457 2.220627 8.900422 9.533497 44 H 5.435691 4.670059 8.140789 5.901946 5.185261 45 H 9.208056 9.472201 2.734129 10.582418 10.820461 46 H 7.442722 6.680485 2.669893 8.682175 8.022874 47 H 11.245542 11.139761 4.649465 12.613173 12.519472 48 H 9.872268 8.904769 4.627747 11.087073 10.215591 21 22 23 24 25 21 C 0.000000 22 C 6.811103 0.000000 23 C 4.722868 8.821895 0.000000 24 C 7.996778 2.533622 9.796995 0.000000 25 C 2.085474 7.657782 5.221334 8.220972 0.000000 26 C 8.975485 3.014771 11.080918 1.403953 9.264537 27 C 8.321540 3.777363 9.792283 1.403565 8.229495 28 C 10.092220 4.397544 12.196665 2.425998 10.185467 29 C 9.513386 4.954632 11.033946 2.425622 9.250082 30 C 10.345824 5.213842 12.184912 2.807356 10.186940 31 C 11.616275 6.613816 13.459101 4.231600 11.321737 32 H 4.772642 4.222299 4.852609 5.680370 5.927179 33 H 3.264012 3.769294 6.109435 4.736192 3.892636 34 H 2.652282 4.406683 5.197038 5.998941 4.134155 35 H 6.309799 4.890731 5.710084 4.854157 6.499100 36 H 5.958634 5.810163 4.312574 6.358183 6.442498 37 H 6.869783 4.717846 5.938927 5.299187 7.528154 38 H 3.745074 5.584300 5.076464 5.663496 3.233277 39 H 4.629567 7.201734 3.375180 7.383950 4.209397 40 H 4.574233 8.514413 2.162356 10.004797 5.852242 41 H 5.586786 9.381021 2.143889 9.809201 5.274920 42 H 1.081554 6.846021 4.821666 8.337676 3.146735 43 H 7.523378 1.080755 9.788467 2.939534 8.433294 44 H 3.129727 8.504566 5.764397 8.833679 1.080923 45 H 9.005012 2.708027 11.298372 2.163430 9.504577 46 H 7.782763 4.046318 8.907666 2.146451 7.601043 47 H 10.900589 5.056251 13.175969 3.410023 11.046198 48 H 9.934465 5.899852 11.211960 3.409771 9.474786 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512743 8.389324 33 H 5.735348 5.166380 6.872733 6.404061 7.171918 34 H 6.956576 6.575476 8.215443 7.894660 8.640306 35 H 6.226721 4.586530 7.153574 5.775486 6.968959 36 H 7.682810 6.278815 8.727843 7.515738 8.663369 37 H 6.519635 5.389823 7.583613 6.632977 7.641420 38 H 6.927850 5.446747 7.823051 6.541526 7.662197 39 H 8.748702 7.039749 9.653302 8.129169 9.385673 40 H 11.154115 10.297144 12.400798 11.633086 12.630126 41 H 11.172550 9.499911 12.119437 10.590059 11.862581 42 H 9.256847 8.806842 10.449850 10.052405 10.822178 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877920 8.708845 10.700178 9.626720 10.592062 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496294 3.322722 0.000000 34 H 10.015300 2.573379 1.777340 0.000000 35 H 8.202848 3.060696 4.263227 4.705938 0.000000 36 H 9.932641 2.501377 4.733329 4.522687 1.773713 37 H 8.933014 2.490406 4.906461 4.844689 1.770885 38 H 8.846702 4.030152 2.546843 3.489040 3.451411 39 H 10.543556 4.291758 4.499010 4.655552 3.447617 40 H 13.989546 4.534225 6.139615 4.712631 6.464810 41 H 13.013348 5.791102 6.570404 6.212676 5.494456 42 H 12.137111 4.677304 3.659669 2.547463 6.692966 43 H 6.614332 5.159861 4.579379 5.161718 5.956006 44 H 11.643567 6.868877 4.780345 5.186066 7.113409 45 H 4.581467 6.831857 5.836673 6.879796 6.724149 46 H 4.597562 5.566275 4.771427 6.149451 3.667671 47 H 2.672229 8.948435 7.712735 9.011768 8.193168 48 H 2.672943 8.043782 6.960582 8.488086 5.961138 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954807 4.797080 0.000000 39 H 3.083323 4.625389 2.398787 0.000000 40 H 4.981858 6.206343 6.002938 4.952652 0.000000 41 H 4.464242 6.232584 4.736016 2.502791 4.298688 42 H 6.172134 6.983525 4.554548 5.284778 4.175690 43 H 6.857747 5.700977 6.556989 8.253642 9.350873 44 H 7.131933 8.289311 3.756048 4.579040 6.635384 45 H 8.023998 6.801498 7.374105 9.220030 11.163677 46 H 5.405974 4.698909 4.639177 6.058607 9.561186 47 H 9.732454 8.534015 8.815038 10.695682 13.291425 48 H 7.733717 6.990712 6.712428 8.144535 11.997708 41 42 43 44 45 41 H 0.000000 42 H 6.054769 0.000000 43 H 10.419955 7.491923 0.000000 44 H 5.486367 4.162769 9.282239 0.000000 45 H 11.585197 9.171542 2.222065 10.192529 0.000000 46 H 8.503500 8.320237 4.795484 8.055604 4.295547 47 H 13.159179 11.216392 4.678927 11.566475 2.457333 48 H 10.562777 10.552447 6.336886 9.750836 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933914 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2926103467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2449 947. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1352 250. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000911 -0.000004883 -0.000002259 2 9 -0.000000617 -0.000003288 -0.000002933 3 9 0.000000442 0.000002480 -0.000004183 4 8 0.000000519 0.000002140 0.000000693 5 7 -0.000000389 -0.000001698 0.000003055 6 7 -0.000000276 -0.000000501 -0.000000975 7 7 0.000000081 0.000000719 0.000004740 8 7 -0.000000162 -0.000001507 0.000005134 9 7 0.000000663 0.000003299 0.000004587 10 6 -0.000000060 0.000000080 -0.000000699 11 6 0.000000002 -0.000000443 -0.000002758 12 6 -0.000000357 -0.000002083 0.000001210 13 6 0.000000024 0.000000725 -0.000001699 14 6 0.000000410 0.000001741 -0.000004430 15 6 -0.000000366 -0.000001444 -0.000002083 16 6 0.000000109 -0.000000896 -0.000002825 17 6 0.000000660 0.000003069 -0.000001277 18 6 -0.000000233 -0.000001900 -0.000000425 19 6 -0.000000093 -0.000000452 -0.000003447 20 6 0.000000943 0.000003770 -0.000002264 21 6 -0.000000704 -0.000002820 0.000003313 22 6 -0.000000897 -0.000004135 -0.000000834 23 6 0.000000432 0.000001998 -0.000003486 24 6 -0.000000117 -0.000000797 0.000000639 25 6 -0.000000216 0.000000021 0.000005186 26 6 -0.000000502 -0.000002212 0.000001267 27 6 0.000000341 0.000001711 0.000001092 28 6 -0.000000288 -0.000001185 0.000002342 29 6 0.000000494 0.000002757 0.000002088 30 6 0.000000263 0.000001344 0.000002688 31 6 0.000000399 0.000002359 0.000003784 32 1 -0.000000317 -0.000001850 -0.000003941 33 1 -0.000000539 -0.000002140 0.000002165 34 1 -0.000000751 -0.000003710 0.000000242 35 1 0.000000653 0.000003066 -0.000003365 36 1 0.000000614 0.000002494 -0.000005066 37 1 0.000000320 0.000001230 -0.000006057 38 1 0.000000472 0.000002210 0.000002224 39 1 0.000000844 0.000004436 -0.000000486 40 1 -0.000000370 -0.000001825 -0.000004369 41 1 0.000001146 0.000005556 -0.000002067 42 1 -0.000000908 -0.000004327 0.000002230 43 1 -0.000001152 -0.000005765 -0.000000540 44 1 0.000000232 0.000001597 0.000006995 45 1 -0.000000866 -0.000004160 0.000000989 46 1 0.000000580 0.000002814 0.000000604 47 1 -0.000000492 -0.000002299 0.000002787 48 1 0.000000939 0.000004706 0.000002414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006995 RMS 0.000002396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000055 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 40 DE= -4.82D-11 DEPred=-5.27D-12 R= 9.14D+00 Trust test= 9.14D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00102 0.00261 0.00280 0.00486 0.00518 Eigenvalues --- 0.00692 0.00993 0.01311 0.01509 0.01567 Eigenvalues --- 0.01593 0.01803 0.01883 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02212 0.02236 Eigenvalues --- 0.02247 0.02259 0.02268 0.02280 0.02374 Eigenvalues --- 0.02380 0.02460 0.03080 0.03292 0.03945 Eigenvalues --- 0.04836 0.04956 0.05251 0.05499 0.05636 Eigenvalues --- 0.05681 0.05845 0.05990 0.06290 0.06569 Eigenvalues --- 0.07274 0.08315 0.08404 0.09425 0.12034 Eigenvalues --- 0.14547 0.15752 0.15910 0.15964 0.15998 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16012 Eigenvalues --- 0.16020 0.16079 0.16186 0.16359 0.17172 Eigenvalues --- 0.17993 0.19140 0.20074 0.21024 0.22018 Eigenvalues --- 0.22447 0.22894 0.23447 0.23836 0.24124 Eigenvalues --- 0.24263 0.24486 0.24738 0.24961 0.24977 Eigenvalues --- 0.25103 0.25535 0.26108 0.26524 0.26925 Eigenvalues --- 0.27819 0.28277 0.29827 0.31444 0.32229 Eigenvalues --- 0.32935 0.33521 0.33999 0.34097 0.34401 Eigenvalues --- 0.34459 0.34519 0.34591 0.34911 0.35352 Eigenvalues --- 0.35372 0.35411 0.35457 0.35508 0.35585 Eigenvalues --- 0.35680 0.35851 0.35962 0.36574 0.36751 Eigenvalues --- 0.37640 0.40865 0.41469 0.41993 0.42301 Eigenvalues --- 0.43161 0.43458 0.44962 0.45469 0.46156 Eigenvalues --- 0.46333 0.46738 0.47062 0.47375 0.47475 Eigenvalues --- 0.47982 0.48845 0.50648 0.51181 0.51300 Eigenvalues --- 0.52384 0.53026 0.54383 0.55428 0.59531 Eigenvalues --- 0.63488 0.64218 1.22509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.32384952D-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= 1.02053263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 -0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 -0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 -0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 -0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 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 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.953441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472901 2.591665 2 9 0 -3.556753 -1.012212 1.734253 3 9 0 -6.955567 -0.992646 -1.493798 4 8 0 -0.810245 0.377281 -1.214066 5 7 0 -2.235618 1.998448 0.849178 6 7 0 1.595687 -1.030319 0.201466 7 7 0 -2.017944 2.782756 -0.241232 8 7 0 -3.912006 3.418892 0.836697 9 7 0 8.778245 0.623474 -1.724935 10 6 0 -1.520870 -0.153328 -0.117483 11 6 0 -0.845207 -1.510789 0.243365 12 6 0 -1.409800 0.829736 1.070458 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756613 -2.417717 -0.979190 15 6 0 0.511450 -1.321223 0.856839 16 6 0 -3.938724 -0.807460 0.446721 17 6 0 -3.444478 -0.186694 -1.787141 18 6 0 2.682265 -0.902063 1.038022 19 6 0 -5.273558 -1.016222 0.142527 20 6 0 -4.773421 -0.384853 -2.146439 21 6 0 -3.372117 2.383639 1.460536 22 6 0 2.406594 -1.104599 2.371480 23 6 0 -5.667465 -0.797251 -1.169843 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052087 3.614796 -0.192050 26 6 0 5.137299 -0.464394 1.265933 27 6 0 4.112194 -0.369036 -0.917646 28 6 0 6.366365 -0.156428 0.710282 29 6 0 5.337370 -0.060798 -1.484608 30 6 0 6.477965 0.048462 -0.674589 31 6 0 7.741152 0.364463 -1.251628 32 1 0 -1.489422 -1.977498 0.997829 33 1 0 -0.366615 1.145276 1.165277 34 1 0 -1.728069 0.376280 2.010277 35 1 0 -0.107647 -1.970312 -1.733197 36 1 0 -1.745556 -2.573577 -1.417946 37 1 0 -0.345414 -3.391306 -0.703499 38 1 0 -1.053964 1.317882 -1.280979 39 1 0 -2.721839 0.130885 -2.531347 40 1 0 -5.976835 -1.334807 0.901655 41 1 0 -5.117812 -0.224571 -3.161370 42 1 0 -3.750058 1.889230 2.345114 43 1 0 3.078934 -1.066116 3.216767 44 1 0 -3.177392 4.395988 -0.928549 45 1 0 5.071040 -0.621853 2.338291 46 1 0 3.225981 -0.453627 -1.537169 47 1 0 7.247358 -0.072894 1.337908 48 1 0 5.422586 0.097782 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414897 0.000000 3 F 8.734409 4.687497 0.000000 4 O 4.509945 4.262227 6.302375 0.000000 5 N 4.898728 3.404825 6.059216 2.986109 0.000000 6 N 2.573896 5.375631 8.717757 3.126272 4.926648 7 N 5.813325 4.546675 6.340560 2.862037 1.360704 8 N 6.981355 4.535030 5.844326 4.803952 2.197292 9 N 9.353522 12.914861 15.818284 9.605246 11.393937 10 C 3.772982 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134296 6.373595 2.385400 3.822957 12 C 3.504118 2.905650 6.375893 2.404835 1.448043 13 C 4.958773 2.372721 4.139244 2.420969 2.836823 14 C 3.988997 4.144755 6.381432 2.805361 5.003288 15 C 1.757641 4.173202 7.835164 2.986710 4.308904 16 C 5.198381 1.358515 3.591831 3.734864 3.306911 17 C 6.198212 3.618604 3.614326 2.754209 3.631303 18 C 2.544640 6.278712 9.965246 4.348132 5.712636 19 C 6.517992 2.341159 2.346757 4.868610 4.337819 20 C 7.357736 4.115049 2.357353 4.142093 4.592852 21 C 5.756752 3.411865 5.741821 4.212144 1.346759 22 C 1.711739 5.998009 10.129312 5.039857 5.787611 23 C 7.468805 3.596538 1.342510 4.997406 4.865177 24 C 3.977970 7.664753 11.126886 5.173772 6.747694 25 C 6.934399 5.037314 6.177397 4.068399 2.088865 26 C 4.693328 8.723874 12.415014 6.498623 7.784548 27 C 4.984116 8.139963 11.100278 4.987511 7.001526 28 C 6.068092 10.012451 13.528899 7.449275 8.868873 29 C 6.297498 9.506402 12.328208 6.169139 8.187625 30 C 6.767432 10.374157 13.498696 7.315543 9.058192 31 C 8.187175 11.766622 14.761231 8.551489 10.325659 32 H 2.794237 2.397489 6.087436 3.301325 4.048093 33 H 3.183579 3.893003 7.419952 2.539271 2.078700 34 H 3.145774 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983724 6.921499 2.504862 5.191145 36 H 4.849107 3.956596 5.445118 3.102247 5.126737 37 H 3.967020 4.681391 7.076175 3.831317 5.918879 38 H 5.102781 4.559048 6.341353 0.973965 2.529238 39 H 6.392782 4.494340 4.501476 2.334552 3.892577 40 H 6.936783 2.579551 2.610208 5.839621 5.010993 41 H 8.311512 5.198500 2.597706 4.765433 5.416027 42 H 5.622352 2.971344 5.772153 4.857597 2.131497 43 H 2.445901 6.799492 11.085397 6.069710 6.575826 44 H 7.890269 6.040121 6.605414 4.672785 3.129768 45 H 4.411811 8.657716 12.627813 6.943127 7.903840 46 H 4.921289 7.551139 10.195898 4.133512 6.444873 47 H 6.764165 10.852107 14.511636 8.464053 9.718855 48 H 7.126625 10.012739 12.471287 6.381485 8.593391 6 7 8 9 10 6 N 0.000000 7 N 5.271987 0.000000 8 N 7.108705 2.270258 0.000000 9 N 7.618083 11.109527 13.244577 0.000000 10 C 3.253270 2.980434 4.403266 10.452707 0.000000 11 C 2.488086 4.477128 5.836014 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566600 1.545948 13 C 4.677495 3.326722 4.136437 11.873857 1.529561 14 C 2.975255 5.401893 6.878950 10.035861 2.540488 15 C 1.299888 4.944313 6.483522 8.876222 2.538425 16 C 5.544324 4.129446 4.244390 12.980176 2.567535 17 C 5.483569 3.639019 4.483677 12.249702 2.547379 18 C 1.377290 6.107893 7.886419 6.864559 4.422911 19 C 6.869513 5.017821 4.691048 14.269870 3.859386 20 C 6.818712 4.610446 4.910154 13.595663 3.840489 21 C 6.157877 2.211129 1.323783 12.683718 3.514750 22 C 2.317768 6.443162 7.921000 7.769477 4.746033 23 C 7.395146 5.195937 4.988356 14.526015 4.326240 24 C 2.450795 6.919116 8.862098 5.400645 5.557334 25 C 6.582837 1.328216 1.355050 12.298557 4.068039 26 C 3.741173 8.000815 9.856677 4.835828 6.807483 27 C 2.832405 6.926033 9.045105 4.838266 5.693698 28 C 4.876674 8.935370 10.883190 3.515067 7.930554 29 C 4.216990 7.983260 10.151240 3.516476 6.993786 30 C 5.076207 8.935583 11.027026 2.593290 8.020751 31 C 6.467120 10.104900 12.226477 1.169046 9.345557 32 H 3.324040 4.947184 5.917424 10.936338 2.138342 33 H 3.084278 2.717811 4.224582 9.604898 2.159665 34 H 4.037037 3.308239 3.924839 11.153275 2.202448 35 H 2.743694 5.335434 7.079621 9.256720 2.812323 36 H 4.020951 5.490825 6.759188 11.002989 2.756681 37 H 3.187648 6.413274 7.840381 10.020127 3.494225 38 H 3.838273 2.038673 4.131247 9.866693 1.932921 39 H 5.240009 3.573865 4.855019 11.538842 2.711059 40 H 7.610918 5.825233 5.183184 15.114438 4.721246 41 H 7.551752 5.213482 5.541961 13.995818 4.712570 42 H 6.457242 3.238486 2.154394 13.233511 3.899450 43 H 3.360556 7.262901 8.640212 7.730283 5.754007 44 H 7.314644 2.102199 2.147201 12.561980 4.908989 45 H 4.100114 8.276412 9.963811 5.639505 7.050079 46 H 2.452199 6.297014 8.460645 5.658890 4.963696 47 H 5.843761 9.823148 11.703640 3.494216 8.888557 48 H 4.849093 8.241497 10.472122 3.496450 7.363030 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054448 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178974 3.076510 1.394687 3.840830 4.498466 17 C 3.554208 3.652248 1.396527 3.585368 4.891538 18 C 3.666754 4.443555 5.892077 4.265236 2.218324 19 C 4.457024 4.381466 2.451974 4.860579 5.836916 20 C 4.733896 4.810156 2.440669 4.650780 6.150311 21 C 4.799308 2.533271 3.409328 5.987165 5.401161 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078754 2.796743 5.174816 6.523877 24 C 4.929267 5.612279 7.043203 5.291773 3.578521 25 C 5.597457 3.470964 4.016400 6.502307 6.177640 26 C 6.158812 6.676638 8.310784 6.602595 4.722288 27 C 5.217985 5.990162 7.112415 5.282629 4.125630 28 C 7.352488 7.846719 9.432076 7.661891 5.971454 29 C 6.581232 7.269506 8.390755 6.553407 5.510041 30 C 7.543391 8.116183 9.476991 7.649441 6.310358 31 C 8.914995 9.452433 10.782004 8.945768 7.717238 32 H 1.096379 2.809302 2.637340 2.153928 2.110465 33 H 2.851956 1.093980 3.455887 4.176812 2.636237 34 H 2.731749 1.090952 2.896846 4.205598 3.037660 35 H 2.159156 4.170894 3.513942 1.090805 2.740964 36 H 2.167972 4.229353 2.679559 1.093072 3.440511 37 H 2.163952 4.700748 4.003862 1.092230 2.730223 38 H 3.220029 2.427790 2.700146 3.759547 3.739740 39 H 3.730398 3.896516 2.129708 3.573048 4.903323 40 H 5.176672 5.056832 3.427832 5.653405 6.488454 41 H 5.612640 5.724445 3.426226 5.347134 7.002659 42 H 4.941218 2.867765 3.712234 6.209790 5.539171 43 H 4.943453 5.324437 7.137460 5.843312 3.496615 44 H 6.457746 4.454050 4.810887 7.231135 7.034320 45 H 6.338840 6.761346 8.540903 6.942071 4.844964 46 H 4.567544 5.471490 6.301934 4.475494 3.721918 47 H 8.291874 8.708195 10.399956 8.656252 6.867475 48 H 7.049920 7.769064 8.674542 6.855084 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006876 0.000000 20 C 2.756773 1.390846 8.123765 2.426547 0.000000 21 C 3.395877 4.142373 6.901442 4.112382 4.757990 22 C 6.637474 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931732 7.777551 1.464053 9.279221 9.145912 25 C 4.555272 4.141209 7.402559 5.147155 4.772821 26 C 9.119376 9.112919 2.504135 10.485824 10.482032 27 C 8.177469 7.608717 2.480616 9.467585 8.970193 28 C 10.328997 10.123769 3.773060 11.685436 11.502517 29 C 9.504392 8.787960 3.757788 10.777393 10.137610 30 C 10.511773 9.987390 4.271285 11.827914 11.355519 31 C 11.860746 11.211997 5.695518 13.161787 12.568879 32 H 2.769800 3.845164 4.308265 3.996909 4.817426 33 H 4.133941 4.468127 3.674706 5.458588 5.720901 34 H 2.955156 4.205161 4.693664 4.242411 5.208818 35 H 4.558665 3.783999 4.074852 5.578107 4.945089 36 H 3.377298 2.952940 5.332104 4.160197 3.806467 37 H 4.572870 4.587812 4.289063 5.535647 5.543292 38 H 3.977923 2.869583 4.925985 5.027861 4.181231 39 H 3.351148 1.084854 6.558332 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303276 4.634476 7.132642 3.951467 5.137390 43 H 7.549012 8.268457 2.220627 8.900425 9.533498 44 H 5.435703 4.670063 8.140782 5.901960 5.185269 45 H 9.208058 9.472201 2.734129 10.582420 10.820462 46 H 7.442716 6.680476 2.669893 8.682169 8.022866 47 H 11.245543 11.139759 4.649465 12.613174 12.519470 48 H 9.872262 8.904760 4.627747 11.087066 10.215581 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722878 8.821897 0.000000 24 C 7.996775 2.533622 9.796993 0.000000 25 C 2.085475 7.657778 5.221344 8.220963 0.000000 26 C 8.975485 3.014771 11.080917 1.403953 9.264531 27 C 8.321532 3.777363 9.792278 1.403565 8.229479 28 C 10.092218 4.397544 12.196663 2.425998 10.185459 29 C 9.513376 4.954632 11.033940 2.425622 9.250064 30 C 10.345817 5.213842 12.184908 2.807356 10.186926 31 C 11.616267 6.613816 13.459096 4.231600 11.321721 32 H 4.772647 4.222299 4.852611 5.680371 5.927182 33 H 3.264011 3.769291 6.109436 4.736190 3.892637 34 H 2.652282 4.406689 5.197036 5.998946 4.134156 35 H 6.309801 4.890730 5.710080 4.854157 6.499099 36 H 5.958637 5.810163 4.312570 6.358183 6.442500 37 H 6.869787 4.717847 5.938924 5.299189 7.528155 38 H 3.745074 5.584293 5.076468 5.663487 3.233276 39 H 4.629567 7.201733 3.375180 7.383947 4.209395 40 H 4.574249 8.514416 2.162356 10.004796 5.852257 41 H 5.586790 9.381021 2.143888 9.809198 5.274923 42 H 1.081554 6.846026 4.821675 8.337677 3.146735 43 H 7.523378 1.080755 9.788469 2.939534 8.433290 44 H 3.129727 8.504560 5.764410 8.833668 1.080923 45 H 9.005017 2.708027 11.298374 2.163430 9.504578 46 H 7.782751 4.046318 8.907659 2.146451 7.601022 47 H 10.900589 5.056251 13.175969 3.410023 11.046193 48 H 9.934451 5.899852 11.211952 3.409771 9.474763 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735350 5.166376 6.872734 6.404057 7.171916 34 H 6.956584 6.575477 8.215450 7.894661 8.640310 35 H 6.226719 4.586531 7.153573 5.775487 6.968959 36 H 7.682809 6.278817 8.727842 7.515740 8.663369 37 H 6.519634 5.389828 7.583614 6.632982 7.641423 38 H 6.927843 5.446732 7.823043 6.541511 7.662186 39 H 8.748700 7.039742 9.653298 8.129161 9.385667 40 H 11.154116 10.297140 12.400799 11.633082 12.630124 41 H 11.172548 9.499904 12.119433 10.590051 11.862574 42 H 9.256851 8.806837 10.449852 10.052399 10.822176 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877912 8.708826 10.700167 9.626698 10.592044 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873561 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496292 3.322718 0.000000 34 H 10.015303 2.573378 1.777339 0.000000 35 H 8.202849 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501377 4.733328 4.522685 1.773713 37 H 8.933017 2.490406 4.906460 4.844690 1.770885 38 H 8.846690 4.030152 2.546843 3.489039 3.451411 39 H 10.543548 4.291761 4.499011 4.655550 3.447619 40 H 13.989543 4.534223 6.139616 4.712630 6.464804 41 H 13.013340 5.791105 6.570405 6.212673 5.494456 42 H 12.137107 4.677311 3.659668 2.547464 6.692970 43 H 6.614332 5.159862 4.579374 5.161724 5.956006 44 H 11.643546 6.868879 4.780346 5.186067 7.113408 45 H 4.581467 6.831857 5.836677 6.879806 6.724147 46 H 4.597562 5.566275 4.771420 6.149449 3.667674 47 H 2.672229 8.948435 7.712737 9.011777 8.193166 48 H 2.672943 8.043783 6.960577 8.488085 5.961141 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083327 4.625392 2.398789 0.000000 40 H 4.981850 6.206336 6.002943 4.952652 0.000000 41 H 4.464243 6.232585 4.736021 2.502791 4.298688 42 H 6.172139 6.983530 4.554548 5.284778 4.175707 43 H 6.857748 5.700978 6.556981 8.253641 9.350876 44 H 7.131936 8.289312 3.756047 4.579039 6.635401 45 H 8.023996 6.801494 7.374100 9.220029 11.163681 46 H 5.405976 4.698917 4.639160 6.058598 9.561180 47 H 9.732453 8.534014 8.815031 10.695679 13.291427 48 H 7.733719 6.990719 6.712411 8.144525 11.997702 41 42 43 44 45 41 H 0.000000 42 H 6.054772 0.000000 43 H 10.419955 7.491927 0.000000 44 H 5.486373 4.162770 9.282232 0.000000 45 H 11.585197 9.171551 2.222065 10.192527 0.000000 46 H 8.503492 8.320229 4.795484 8.055580 4.295547 47 H 13.159176 11.216396 4.678927 11.566466 2.457333 48 H 10.562767 10.552438 6.336886 9.750808 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933905 0.0607892 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2922638407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2458 689. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1460 486. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000961 -0.000004550 -0.000002200 2 9 -0.000000662 -0.000003249 -0.000002850 3 9 0.000000391 0.000002480 -0.000004184 4 8 0.000000252 0.000002235 0.000000582 5 7 -0.000000302 -0.000001499 0.000002895 6 7 -0.000000183 -0.000000330 -0.000001069 7 7 -0.000000135 0.000000073 0.000004310 8 7 -0.000000646 -0.000001694 0.000004739 9 7 0.000000607 0.000003264 0.000004613 10 6 -0.000000049 0.000000110 -0.000000564 11 6 -0.000000025 -0.000000516 -0.000002725 12 6 -0.000000397 -0.000002044 0.000001199 13 6 0.000000102 0.000000848 -0.000001867 14 6 0.000000371 0.000001714 -0.000004446 15 6 -0.000000285 -0.000001694 -0.000001986 16 6 0.000000146 -0.000000806 -0.000002820 17 6 0.000000769 0.000003096 -0.000001120 18 6 -0.000000305 -0.000001783 -0.000000370 19 6 -0.000000149 -0.000000479 -0.000003423 20 6 0.000000980 0.000003779 -0.000002274 21 6 -0.000000524 -0.000002743 0.000003297 22 6 -0.000000864 -0.000004411 -0.000000859 23 6 0.000000556 0.000001990 -0.000003451 24 6 -0.000000176 -0.000000774 0.000000624 25 6 0.000000258 0.000000349 0.000006022 26 6 -0.000000531 -0.000002236 0.000001292 27 6 0.000000294 0.000001694 0.000001168 28 6 -0.000000277 -0.000001211 0.000002459 29 6 0.000000405 0.000002754 0.000001988 30 6 0.000000179 0.000001296 0.000002766 31 6 0.000000673 0.000002477 0.000003649 32 1 -0.000000291 -0.000001888 -0.000003947 33 1 -0.000000477 -0.000002145 0.000002162 34 1 -0.000000771 -0.000003674 0.000000238 35 1 0.000000668 0.000003074 -0.000003378 36 1 0.000000605 0.000002473 -0.000005080 37 1 0.000000327 0.000001229 -0.000006049 38 1 0.000000465 0.000002212 0.000002195 39 1 0.000000866 0.000004465 -0.000000532 40 1 -0.000000358 -0.000001825 -0.000004376 41 1 0.000001142 0.000005554 -0.000002078 42 1 -0.000000955 -0.000004409 0.000002283 43 1 -0.000001179 -0.000005807 -0.000000565 44 1 0.000000234 0.000001521 0.000007018 45 1 -0.000000853 -0.000004151 0.000000971 46 1 0.000000577 0.000002812 0.000000587 47 1 -0.000000475 -0.000002289 0.000002781 48 1 0.000000962 0.000004707 0.000002377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007018 RMS 0.000002396 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 0.000000059 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 41 DE= 5.78D-11 DEPred=-4.95D-12 R=-1.17D+01 Trust test=-1.17D+01 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 0 Eigenvalues --- 0.00101 0.00261 0.00277 0.00486 0.00515 Eigenvalues --- 0.00691 0.00993 0.01311 0.01511 0.01565 Eigenvalues --- 0.01591 0.01803 0.01883 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02154 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02212 0.02236 Eigenvalues --- 0.02247 0.02259 0.02269 0.02280 0.02374 Eigenvalues --- 0.02381 0.02460 0.03066 0.03317 0.03945 Eigenvalues --- 0.04838 0.04959 0.05259 0.05500 0.05635 Eigenvalues --- 0.05681 0.05850 0.05997 0.06316 0.06571 Eigenvalues --- 0.07293 0.08317 0.08404 0.09424 0.12023 Eigenvalues --- 0.14546 0.15757 0.15907 0.15965 0.15998 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16012 Eigenvalues --- 0.16019 0.16080 0.16184 0.16377 0.17175 Eigenvalues --- 0.18039 0.19148 0.20018 0.21048 0.22023 Eigenvalues --- 0.22441 0.22905 0.23452 0.23834 0.24134 Eigenvalues --- 0.24269 0.24490 0.24740 0.24964 0.24972 Eigenvalues --- 0.25100 0.25563 0.26108 0.26553 0.26970 Eigenvalues --- 0.27821 0.28288 0.29830 0.31450 0.32238 Eigenvalues --- 0.32966 0.33511 0.34002 0.34099 0.34398 Eigenvalues --- 0.34448 0.34521 0.34591 0.34912 0.35350 Eigenvalues --- 0.35372 0.35412 0.35464 0.35511 0.35585 Eigenvalues --- 0.35681 0.35856 0.35966 0.36578 0.36752 Eigenvalues --- 0.37663 0.40886 0.41464 0.42021 0.42302 Eigenvalues --- 0.43152 0.43465 0.44984 0.45455 0.46154 Eigenvalues --- 0.46353 0.46739 0.47049 0.47399 0.47473 Eigenvalues --- 0.47989 0.48851 0.50732 0.51189 0.51274 Eigenvalues --- 0.52398 0.53031 0.54397 0.55442 0.59539 Eigenvalues --- 0.63470 0.64258 1.22515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.10880794D-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= 1.01142626D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 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0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D103 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D104 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D105 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D106 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D107 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D108 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D111 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D112 -0.00147 -0.00000 0.00000 0.00000 0.00000 -0.00147 D113 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D114 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D120 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-4.228919D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472896 2.591664 2 9 0 -3.556753 -1.012205 1.734254 3 9 0 -6.955566 -0.992644 -1.493798 4 8 0 -0.810247 0.377284 -1.214068 5 7 0 -2.235622 1.998447 0.849179 6 7 0 1.595688 -1.030316 0.201465 7 7 0 -2.017954 2.782755 -0.241232 8 7 0 -3.912017 3.418883 0.836701 9 7 0 8.778250 0.623466 -1.724934 10 6 0 -1.520869 -0.153326 -0.117484 11 6 0 -0.845205 -1.510787 0.243363 12 6 0 -1.409800 0.829738 1.070457 13 6 0 -2.986926 -0.390481 -0.483529 14 6 0 -0.756611 -2.417714 -0.979192 15 6 0 0.511451 -1.321220 0.856838 16 6 0 -3.938724 -0.807455 0.446721 17 6 0 -3.444477 -0.186694 -1.787141 18 6 0 2.682266 -0.902062 1.038022 19 6 0 -5.273558 -1.016217 0.142528 20 6 0 -4.773420 -0.384853 -2.146440 21 6 0 -3.372122 2.383632 1.460538 22 6 0 2.406595 -1.104598 2.371479 23 6 0 -5.667464 -0.797248 -1.169843 24 6 0 3.989624 -0.576474 0.465083 25 6 0 -3.052098 3.614792 -0.192045 26 6 0 5.137300 -0.464391 1.265934 27 6 0 4.112198 -0.369041 -0.917647 28 6 0 6.366367 -0.156427 0.710284 29 6 0 5.337374 -0.060805 -1.484609 30 6 0 6.477968 0.048458 -0.674589 31 6 0 7.741156 0.364457 -1.251628 32 1 0 -1.489420 -1.977497 0.997827 33 1 0 -0.366615 1.145282 1.165274 34 1 0 -1.728064 0.376281 2.010277 35 1 0 -0.107645 -1.970308 -1.733200 36 1 0 -1.745553 -2.573575 -1.417948 37 1 0 -0.345411 -3.391302 -0.703502 38 1 0 -1.053968 1.317885 -1.280981 39 1 0 -2.721837 0.130884 -2.531348 40 1 0 -5.976835 -1.334801 0.901657 41 1 0 -5.117810 -0.224573 -3.161371 42 1 0 -3.750060 1.889220 2.345116 43 1 0 3.078934 -1.066117 3.216766 44 1 0 -3.177407 4.395984 -0.928544 45 1 0 5.071039 -0.621846 2.338292 46 1 0 3.225985 -0.453635 -1.537170 47 1 0 7.247359 -0.072890 1.337909 48 1 0 5.422591 0.097771 -2.554609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414897 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509946 4.262227 6.302373 0.000000 5 N 4.898724 3.404815 6.059211 2.986110 0.000000 6 N 2.573896 5.375632 8.717757 3.126275 4.926650 7 N 5.813323 4.546665 6.340550 2.862037 1.360704 8 N 6.981350 4.535013 5.844312 4.803952 2.197293 9 N 9.353522 12.914864 15.818287 9.605252 11.393946 10 C 3.772980 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134299 6.373595 2.385401 3.822956 12 C 3.504115 2.905647 6.375893 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836820 14 C 3.988998 4.144760 6.381433 2.805362 5.003288 15 C 1.757641 4.173204 7.835164 2.986712 4.308904 16 C 5.198379 1.358515 3.591831 3.734862 3.306904 17 C 6.198209 3.618604 3.614326 2.754206 3.631302 18 C 2.544640 6.278713 9.965246 4.348135 5.712639 19 C 6.517991 2.341159 2.346757 4.868608 4.337811 20 C 7.357734 4.115049 2.357353 4.142090 4.592850 21 C 5.756746 3.411850 5.741813 4.212144 1.346759 22 C 1.711739 5.998010 10.129312 5.039860 5.787613 23 C 7.468803 3.596538 1.342510 4.997403 4.865172 24 C 3.977970 7.664755 11.126887 5.173777 6.747699 25 C 6.934396 5.037301 6.177386 4.068401 2.088864 26 C 4.693328 8.723875 12.415015 6.498626 7.784551 27 C 4.984116 8.139966 11.100281 4.987517 7.001535 28 C 6.068092 10.012452 13.528900 7.449279 8.868878 29 C 6.297498 9.506405 12.328211 6.169146 8.187634 30 C 6.767432 10.374159 13.498698 7.315548 9.058200 31 C 8.187176 11.766624 14.761233 8.551495 10.325668 32 H 2.794236 2.397495 6.087437 3.301325 4.048091 33 H 3.183580 3.893002 7.419951 2.539271 2.078700 34 H 3.145767 2.312615 6.440441 3.352430 2.058442 35 H 4.436957 4.983728 6.921500 2.504863 5.191145 36 H 4.849107 3.956602 5.445120 3.102247 5.126736 37 H 3.967021 4.681397 7.076177 3.831318 5.918878 38 H 5.102782 4.559045 6.341348 0.973965 2.529240 39 H 6.392779 4.494340 4.501476 2.334549 3.892578 40 H 6.936782 2.579551 2.610209 5.839620 5.010985 41 H 8.311509 5.198500 2.597706 4.765430 5.416025 42 H 5.622345 2.971327 5.772147 4.857596 2.131497 43 H 2.445901 6.799493 11.085397 6.069714 6.575829 44 H 7.890267 6.040108 6.605400 4.672785 3.129768 45 H 4.411811 8.657716 12.627812 6.943129 7.903840 46 H 4.921289 7.551143 10.195901 4.133520 6.444884 47 H 6.764165 10.852107 14.511636 8.464056 9.718859 48 H 7.126625 10.012742 12.471291 6.381492 8.593403 6 7 8 9 10 6 N 0.000000 7 N 5.271992 0.000000 8 N 7.108707 2.270259 0.000000 9 N 7.618084 11.109542 13.244592 0.000000 10 C 3.253271 2.980432 4.403264 10.452711 0.000000 11 C 2.488085 4.477127 5.836011 10.051871 1.558663 12 C 3.639767 2.429949 3.608241 10.566604 1.545948 13 C 4.677496 3.326716 4.136430 11.873860 1.529560 14 C 2.975254 5.401892 6.878947 10.035860 2.540488 15 C 1.299888 4.944315 6.483521 8.876222 2.538425 16 C 5.544325 4.129436 4.244376 12.980179 2.567534 17 C 5.483568 3.639014 4.483673 12.249705 2.547378 18 C 1.377290 6.107899 7.886423 6.864559 4.422912 19 C 6.869514 5.017810 4.691032 14.269873 3.859386 20 C 6.818711 4.610439 4.910148 13.595666 3.840489 21 C 6.157877 2.211129 1.323783 12.683728 3.514748 22 C 2.317768 6.443167 7.921003 7.769478 4.746033 23 C 7.395146 5.195928 4.988344 14.526018 4.326239 24 C 2.450795 6.919125 8.862106 5.400645 5.557336 25 C 6.582841 1.328216 1.355050 12.298573 4.068038 26 C 3.741173 8.000823 9.856683 4.835829 6.807483 27 C 2.832404 6.926046 9.045116 4.838267 5.693702 28 C 4.876674 8.935380 10.883198 3.515067 7.930555 29 C 4.216990 7.983274 10.151253 3.516477 6.993790 30 C 5.076208 8.935596 11.027038 2.593290 8.020754 31 C 6.467120 10.104914 12.226491 1.169046 9.345560 32 H 3.324039 4.947182 5.917419 10.936338 2.138342 33 H 3.084281 2.717811 4.224583 9.604902 2.159665 34 H 4.037034 3.308238 3.924838 11.153275 2.202449 35 H 2.743694 5.335434 7.079620 9.256720 2.812323 36 H 4.020951 5.490823 6.759184 11.002988 2.756682 37 H 3.187646 6.413273 7.840378 10.020123 3.494225 38 H 3.838278 2.038674 4.131249 9.866703 1.932921 39 H 5.240008 3.573864 4.855020 11.538845 2.711059 40 H 7.610920 5.825221 5.183165 15.114441 4.721246 41 H 7.551751 5.213476 5.541956 13.995821 4.712569 42 H 6.457240 3.238486 2.154394 13.233517 3.899447 43 H 3.360556 7.262908 8.640216 7.730284 5.754008 44 H 7.314650 2.102199 2.147200 12.562001 4.908988 45 H 4.100115 8.276417 9.963813 5.639505 7.050078 46 H 2.452199 6.297029 8.460658 5.658891 4.963700 47 H 5.843761 9.823157 11.703647 3.494217 8.888558 48 H 4.849093 8.241515 10.472138 3.496450 7.363034 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500933 2.891964 3.860246 2.486219 0.000000 16 C 3.178976 3.076508 1.394687 3.840834 4.498467 17 C 3.554206 3.652247 1.396526 3.585367 4.891537 18 C 3.666754 4.443556 5.892078 4.265235 2.218324 19 C 4.457026 4.381464 2.451974 4.860582 5.836916 20 C 4.733895 4.810156 2.440668 4.650779 6.150310 21 C 4.799305 2.533271 3.409323 5.987162 5.401159 22 C 3.907438 4.472045 6.144193 4.791361 2.435700 23 C 5.075477 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612280 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016394 6.502306 6.177641 26 C 6.158812 6.676638 8.310785 6.602594 4.722288 27 C 5.217985 5.990166 7.112417 5.282627 4.125630 28 C 7.352488 7.846720 9.432077 7.661890 5.971454 29 C 6.581232 7.269510 8.390758 6.553405 5.510041 30 C 7.543391 8.116186 9.476994 7.649440 6.310358 31 C 8.914995 9.452437 10.782006 8.945767 7.717239 32 H 1.096379 2.809302 2.637340 2.153927 2.110465 33 H 2.851958 1.093980 3.455886 4.176813 2.636240 34 H 2.731748 1.090952 2.896848 4.205598 3.037657 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229354 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220030 2.427790 2.700143 3.759547 3.739743 39 H 3.730396 3.896516 2.129708 3.573045 4.903321 40 H 5.176674 5.056830 3.427833 5.653409 6.488455 41 H 5.612638 5.724445 3.426226 5.347132 7.002657 42 H 4.941214 2.867765 3.712229 6.209786 5.539167 43 H 4.943453 5.324438 7.137460 5.843311 3.496614 44 H 6.457745 4.454050 4.810881 7.231134 7.034322 45 H 6.338840 6.761344 8.540903 6.942071 4.844964 46 H 4.567544 5.471496 6.301938 4.475491 3.721918 47 H 8.291874 8.708195 10.399957 8.656252 6.867475 48 H 7.049920 7.769070 8.674546 6.855081 6.145796 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648015 6.784562 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123765 2.426547 0.000000 21 C 3.395866 4.142371 6.901444 4.112370 4.757987 22 C 6.637474 7.236830 1.376635 7.997549 8.513650 23 C 2.366839 2.386526 8.637340 1.387598 1.386768 24 C 7.931733 7.777551 1.464053 9.279222 9.145913 25 C 4.555261 4.141206 7.402565 5.147142 4.772815 26 C 9.119376 9.112918 2.504135 10.485825 10.482032 27 C 8.177472 7.608719 2.480616 9.467588 8.970194 28 C 10.328998 10.123769 3.773060 11.685437 11.502517 29 C 9.504395 8.787962 3.757789 10.777396 10.137612 30 C 10.511775 9.987392 4.271286 11.827916 11.355521 31 C 11.860749 11.211999 5.695519 13.161790 12.568881 32 H 2.769802 3.845162 4.308264 3.996911 4.817425 33 H 4.133940 4.468125 3.674709 5.458588 5.720899 34 H 2.955157 4.205163 4.693661 4.242413 5.208821 35 H 4.558667 3.783998 4.074853 5.578109 4.945088 36 H 3.377302 2.952939 5.332104 4.160201 3.806466 37 H 4.572874 4.587810 4.289062 5.535651 5.543291 38 H 3.977919 2.869579 4.925991 5.027857 4.181227 39 H 3.351147 1.084853 6.558331 3.869978 2.150146 40 H 2.153824 3.867896 8.670980 1.082761 3.411965 41 H 3.840355 2.165637 8.884541 3.400985 1.083687 42 H 3.303264 4.634474 7.132641 3.951457 5.137388 43 H 7.549012 8.268456 2.220628 8.900425 9.533497 44 H 5.435691 4.670059 8.140789 5.901946 5.185261 45 H 9.208057 9.472200 2.734129 10.582420 10.820460 46 H 7.442719 6.680480 2.669893 8.682173 8.022869 47 H 11.245543 11.139759 4.649465 12.613174 12.519470 48 H 9.872266 8.904764 4.627747 11.087070 10.215584 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722870 8.821897 0.000000 24 C 7.996779 2.533622 9.796993 0.000000 25 C 2.085474 7.657782 5.221334 8.220972 0.000000 26 C 8.975488 3.014771 11.080918 1.403953 9.264539 27 C 8.321540 3.777363 9.792280 1.403565 8.229493 28 C 10.092223 4.397544 12.196664 2.425999 10.185469 29 C 9.513385 4.954632 11.033942 2.425622 9.250080 30 C 10.345825 5.213842 12.184910 2.807357 10.186940 31 C 11.616276 6.613816 13.459099 4.231600 11.321737 32 H 4.772643 4.222299 4.852611 5.680370 5.927179 33 H 3.264011 3.769295 6.109435 4.736194 3.892636 34 H 2.652282 4.406686 5.197038 5.998944 4.134155 35 H 6.309800 4.890730 5.710081 4.854157 6.499100 36 H 5.958634 5.810163 4.312572 6.358182 6.442499 37 H 6.869784 4.717845 5.938926 5.299186 7.528154 38 H 3.745075 5.584298 5.076464 5.663494 3.233278 39 H 4.629568 7.201732 3.375180 7.383947 4.209397 40 H 4.574235 8.514416 2.162356 10.004798 5.852242 41 H 5.586788 9.381020 2.143888 9.809198 5.274920 42 H 1.081554 6.846024 4.821669 8.337678 3.146735 43 H 7.523380 1.080755 9.788469 2.939535 8.433295 44 H 3.129726 8.504566 5.764397 8.833679 1.080923 45 H 9.005017 2.708027 11.298373 2.163430 9.504581 46 H 7.782761 4.046318 8.907662 2.146451 7.601038 47 H 10.900592 5.056251 13.175969 3.410023 11.046201 48 H 9.934463 5.899853 11.211956 3.409771 9.474782 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426010 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134679 8.069223 7.512743 8.389324 33 H 5.735352 5.166381 6.872737 6.404062 7.171920 34 H 6.956580 6.575477 8.215447 7.894662 8.640309 35 H 6.226720 4.586530 7.153573 5.775486 6.968958 36 H 7.682809 6.278815 8.727842 7.515738 8.663369 37 H 6.519632 5.389823 7.583612 6.632977 7.641420 38 H 6.927849 5.446742 7.823050 6.541522 7.662195 39 H 8.748700 7.039744 9.653299 8.129163 9.385669 40 H 11.154117 10.297143 12.400800 11.633085 12.630127 41 H 11.172548 9.499906 12.119434 10.590053 11.862576 42 H 9.256851 8.806842 10.449854 10.052405 10.822180 43 H 2.899084 4.318207 4.232872 5.311697 5.285675 44 H 9.877922 8.708842 10.700179 9.626717 10.592061 45 H 1.085879 3.403590 2.131877 3.873018 3.392081 46 H 3.392733 1.084591 3.873161 2.148265 3.401697 47 H 2.147277 3.873561 1.084914 3.408049 2.157971 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496296 3.322721 0.000000 34 H 10.015303 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705938 0.000000 36 H 9.932641 2.501376 4.733329 4.522686 1.773713 37 H 8.933014 2.490406 4.906462 4.844689 1.770885 38 H 8.846700 4.030152 2.546843 3.489040 3.451412 39 H 10.543551 4.291759 4.499010 4.655551 3.447615 40 H 13.989546 4.534226 6.139615 4.712632 6.464807 41 H 13.013342 5.791103 6.570404 6.212676 5.494453 42 H 12.137113 4.677305 3.659668 2.547463 6.692967 43 H 6.614333 5.159861 4.579380 5.161721 5.956006 44 H 11.643566 6.868877 4.780345 5.186065 7.113410 45 H 4.581467 6.831856 5.836677 6.879801 6.724148 46 H 4.597562 5.566274 4.771427 6.149451 3.667672 47 H 2.672230 8.948435 7.712739 9.011773 8.193167 48 H 2.672943 8.043782 6.960583 8.488087 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771866 0.000000 38 H 3.954809 4.797081 0.000000 39 H 3.083324 4.625389 2.398786 0.000000 40 H 4.981855 6.206342 6.002938 4.952652 0.000000 41 H 4.464241 6.232583 4.736016 2.502791 4.298688 42 H 6.172135 6.983525 4.554549 5.284779 4.175693 43 H 6.857747 5.700976 6.556987 8.253640 9.350877 44 H 7.131934 8.289311 3.756049 4.579040 6.635384 45 H 8.023997 6.801495 7.374104 9.220028 11.163680 46 H 5.405974 4.698911 4.639172 6.058601 9.561184 47 H 9.732453 8.534012 8.815037 10.695679 13.291428 48 H 7.733717 6.990713 6.712423 8.144529 11.997706 41 42 43 44 45 41 H 0.000000 42 H 6.054772 0.000000 43 H 10.419954 7.491926 0.000000 44 H 5.486367 4.162769 9.282239 0.000000 45 H 11.585196 9.171548 2.222065 10.192532 0.000000 46 H 8.503494 8.320236 4.795484 8.055599 4.295547 47 H 13.159176 11.216397 4.678927 11.566477 2.457333 48 H 10.562770 10.552446 6.336886 9.750831 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933912 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925876283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2207. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1460 486. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000926 -0.000004866 -0.000002091 2 9 -0.000000617 -0.000003275 -0.000002975 3 9 0.000000736 0.000002530 -0.000004127 4 8 0.000000590 0.000002057 0.000000601 5 7 -0.000000446 -0.000001720 0.000003112 6 7 0.000000044 -0.000000413 -0.000001036 7 7 0.000000143 0.000000619 0.000004685 8 7 -0.000000184 -0.000001608 0.000005158 9 7 0.000000617 0.000003284 0.000004609 10 6 0.000000114 0.000000178 -0.000000671 11 6 -0.000000070 -0.000000474 -0.000002892 12 6 -0.000000448 -0.000001997 0.000001192 13 6 0.000000257 0.000000696 -0.000001333 14 6 0.000000429 0.000001722 -0.000004419 15 6 -0.000000259 -0.000001463 -0.000001986 16 6 -0.000000460 -0.000001057 -0.000002620 17 6 0.000000548 0.000003133 -0.000001649 18 6 -0.000000417 -0.000001923 -0.000000439 19 6 0.000000010 -0.000000367 -0.000003710 20 6 0.000000593 0.000003684 -0.000002223 21 6 -0.000000690 -0.000002776 0.000003268 22 6 -0.000000902 -0.000004153 -0.000000922 23 6 0.000000392 0.000001917 -0.000003190 24 6 -0.000000177 -0.000000809 0.000000675 25 6 -0.000000238 0.000000128 0.000005244 26 6 -0.000000416 -0.000002194 0.000001270 27 6 0.000000391 0.000001728 0.000001021 28 6 -0.000000265 -0.000001151 0.000002133 29 6 0.000000686 0.000002775 0.000002206 30 6 0.000000285 0.000001348 0.000002674 31 6 0.000000207 0.000002316 0.000003868 32 1 -0.000000395 -0.000001882 -0.000003878 33 1 -0.000000461 -0.000002168 0.000002148 34 1 -0.000000762 -0.000003756 0.000000289 35 1 0.000000688 0.000003109 -0.000003387 36 1 0.000000531 0.000002488 -0.000005088 37 1 0.000000330 0.000001215 -0.000006034 38 1 0.000000419 0.000002279 0.000002246 39 1 0.000000991 0.000004496 -0.000000605 40 1 -0.000000256 -0.000001779 -0.000004466 41 1 0.000001179 0.000005569 -0.000002092 42 1 -0.000000895 -0.000004324 0.000002208 43 1 -0.000001190 -0.000005773 -0.000000567 44 1 0.000000231 0.000001620 0.000006965 45 1 -0.000000876 -0.000004163 0.000000995 46 1 0.000000561 0.000002811 0.000000607 47 1 -0.000000540 -0.000002306 0.000002770 48 1 0.000000920 0.000004696 0.000002455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006965 RMS 0.000002396 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 0.000000059 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 42 DE= -6.55D-11 DEPred=-4.23D-12 R= 1.55D+01 Trust test= 1.55D+01 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 0 Eigenvalues --- 0.00102 0.00260 0.00281 0.00486 0.00517 Eigenvalues --- 0.00692 0.00993 0.01311 0.01509 0.01567 Eigenvalues --- 0.01592 0.01803 0.01883 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02212 0.02236 Eigenvalues --- 0.02247 0.02259 0.02268 0.02280 0.02374 Eigenvalues --- 0.02378 0.02460 0.03085 0.03314 0.03945 Eigenvalues --- 0.04837 0.04961 0.05260 0.05500 0.05635 Eigenvalues --- 0.05681 0.05847 0.05991 0.06308 0.06572 Eigenvalues --- 0.07277 0.08318 0.08404 0.09421 0.12026 Eigenvalues --- 0.14547 0.15744 0.15904 0.15964 0.15998 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16012 Eigenvalues --- 0.16020 0.16081 0.16181 0.16361 0.17183 Eigenvalues --- 0.18017 0.19141 0.20107 0.21023 0.22019 Eigenvalues --- 0.22447 0.22893 0.23446 0.23835 0.24126 Eigenvalues --- 0.24265 0.24494 0.24739 0.24964 0.24972 Eigenvalues --- 0.25102 0.25556 0.26108 0.26559 0.26917 Eigenvalues --- 0.27824 0.28288 0.29831 0.31453 0.32215 Eigenvalues --- 0.32954 0.33517 0.34005 0.34079 0.34398 Eigenvalues --- 0.34450 0.34521 0.34590 0.34911 0.35353 Eigenvalues --- 0.35372 0.35413 0.35464 0.35510 0.35585 Eigenvalues --- 0.35684 0.35854 0.35966 0.36580 0.36743 Eigenvalues --- 0.37668 0.40898 0.41466 0.42003 0.42302 Eigenvalues --- 0.43162 0.43474 0.44993 0.45450 0.46153 Eigenvalues --- 0.46334 0.46736 0.47048 0.47391 0.47472 Eigenvalues --- 0.47986 0.48850 0.50740 0.51180 0.51263 Eigenvalues --- 0.52391 0.53031 0.54395 0.55419 0.59561 Eigenvalues --- 0.63467 0.64213 1.22512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.79377980D-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= 1.01968243D-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 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 -0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 -0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 -0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 -0.00000 0.00000 -0.00000 -0.00000 1.86573 A3 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A4 1.91125 -0.00000 0.00000 -0.00000 -0.00000 1.91125 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95266 -0.00000 0.00000 0.00000 0.00000 1.95266 A7 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A8 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A9 1.86424 -0.00000 0.00000 -0.00000 -0.00000 1.86424 A10 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A11 1.93393 0.00000 0.00000 0.00000 0.00000 1.93394 A12 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A14 1.92981 0.00000 0.00000 -0.00000 -0.00000 1.92981 A15 1.93646 -0.00000 0.00000 -0.00000 -0.00000 1.93646 A16 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A17 1.84973 -0.00000 0.00000 -0.00000 -0.00000 1.84973 A18 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A19 1.90995 0.00000 0.00000 0.00000 0.00000 1.90995 A20 1.87927 0.00000 0.00000 0.00000 0.00000 1.87927 A21 1.93353 0.00000 0.00000 0.00000 0.00000 1.93353 A22 1.90104 -0.00000 0.00000 -0.00000 -0.00000 1.90104 A23 1.87626 -0.00000 0.00000 0.00000 0.00000 1.87626 A24 1.89497 -0.00000 0.00000 -0.00000 -0.00000 1.89497 A25 1.95703 -0.00000 0.00000 -0.00000 -0.00000 1.95703 A26 1.90013 0.00000 0.00000 -0.00000 -0.00000 1.90013 A27 2.14224 0.00000 0.00000 -0.00000 -0.00000 2.14224 A28 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A29 2.02935 -0.00000 0.00000 -0.00000 -0.00000 2.02935 A30 1.92286 -0.00000 0.00000 -0.00000 -0.00000 1.92286 A31 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A32 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A33 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A34 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A35 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11174 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A38 2.18477 -0.00000 0.00000 0.00000 0.00000 2.18477 A39 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A40 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A41 2.16077 0.00000 0.00000 0.00000 0.00000 2.16077 A42 2.13342 -0.00000 0.00000 -0.00000 -0.00000 2.13342 A43 2.05424 0.00000 0.00000 -0.00000 -0.00000 2.05424 A44 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A45 2.00056 0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A47 2.20260 0.00000 0.00000 0.00000 0.00000 2.20260 A48 2.04606 0.00000 0.00000 0.00000 0.00000 2.04606 A49 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A50 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A53 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A54 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A55 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A56 2.21480 -0.00000 0.00000 -0.00000 -0.00000 2.21480 A57 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A58 2.10516 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-3.743640D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472901 2.591665 2 9 0 -3.556753 -1.012212 1.734253 3 9 0 -6.955567 -0.992646 -1.493797 4 8 0 -0.810245 0.377281 -1.214067 5 7 0 -2.235618 1.998448 0.849178 6 7 0 1.595687 -1.030318 0.201466 7 7 0 -2.017945 2.782756 -0.241232 8 7 0 -3.912007 3.418891 0.836697 9 7 0 8.778246 0.623473 -1.724934 10 6 0 -1.520870 -0.153328 -0.117484 11 6 0 -0.845206 -1.510789 0.243365 12 6 0 -1.409800 0.829736 1.070458 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756613 -2.417716 -0.979191 15 6 0 0.511450 -1.321222 0.856839 16 6 0 -3.938724 -0.807460 0.446721 17 6 0 -3.444479 -0.186694 -1.787141 18 6 0 2.682265 -0.902063 1.038022 19 6 0 -5.273558 -1.016222 0.142527 20 6 0 -4.773422 -0.384853 -2.146439 21 6 0 -3.372118 2.383639 1.460535 22 6 0 2.406594 -1.104598 2.371479 23 6 0 -5.667465 -0.797251 -1.169843 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052087 3.614796 -0.192050 26 6 0 5.137299 -0.464393 1.265934 27 6 0 4.112195 -0.369037 -0.917646 28 6 0 6.366366 -0.156428 0.710283 29 6 0 5.337371 -0.060799 -1.484608 30 6 0 6.477966 0.048462 -0.674589 31 6 0 7.741152 0.364462 -1.251628 32 1 0 -1.489422 -1.977498 0.997828 33 1 0 -0.366615 1.145277 1.165276 34 1 0 -1.728068 0.376281 2.010276 35 1 0 -0.107647 -1.970312 -1.733198 36 1 0 -1.745555 -2.573577 -1.417947 37 1 0 -0.345413 -3.391305 -0.703500 38 1 0 -1.053964 1.317883 -1.280979 39 1 0 -2.721839 0.130885 -2.531347 40 1 0 -5.976835 -1.334807 0.901656 41 1 0 -5.117813 -0.224571 -3.161369 42 1 0 -3.750058 1.889229 2.345113 43 1 0 3.078933 -1.066116 3.216767 44 1 0 -3.177393 4.395988 -0.928549 45 1 0 5.071039 -0.621852 2.338291 46 1 0 3.225982 -0.453628 -1.537169 47 1 0 7.247358 -0.072893 1.337908 48 1 0 5.422587 0.097780 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509946 4.262227 6.302375 0.000000 5 N 4.898727 3.404824 6.059216 2.986109 0.000000 6 N 2.573896 5.375631 8.717757 3.126273 4.926648 7 N 5.813324 4.546675 6.340560 2.862037 1.360704 8 N 6.981354 4.535029 5.844324 4.803951 2.197292 9 N 9.353522 12.914861 15.818285 9.605246 11.393938 10 C 3.772982 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134296 6.373595 2.385400 3.822957 12 C 3.504117 2.905650 6.375893 2.404835 1.448043 13 C 4.958773 2.372721 4.139244 2.420969 2.836823 14 C 3.988997 4.144756 6.381432 2.805361 5.003288 15 C 1.757641 4.173202 7.835164 2.986711 4.308904 16 C 5.198380 1.358515 3.591830 3.734864 3.306911 17 C 6.198211 3.618604 3.614326 2.754209 3.631303 18 C 2.544640 6.278711 9.965246 4.348132 5.712636 19 C 6.517991 2.341159 2.346757 4.868610 4.337818 20 C 7.357736 4.115049 2.357353 4.142093 4.592852 21 C 5.756751 3.411863 5.741819 4.212144 1.346759 22 C 1.711739 5.998008 10.129312 5.039858 5.787611 23 C 7.468804 3.596538 1.342510 4.997406 4.865177 24 C 3.977970 7.664753 11.126886 5.173773 6.747694 25 C 6.934398 5.037314 6.177396 4.068399 2.088865 26 C 4.693328 8.723874 12.415014 6.498623 7.784548 27 C 4.984116 8.139963 11.100279 4.987512 7.001527 28 C 6.068092 10.012450 13.528899 7.449276 8.868873 29 C 6.297498 9.506402 12.328209 6.169140 8.187626 30 C 6.767432 10.374157 13.498697 7.315544 9.058193 31 C 8.187175 11.766621 14.761231 8.551490 10.325660 32 H 2.794237 2.397490 6.087436 3.301325 4.048093 33 H 3.183579 3.893003 7.419952 2.539271 2.078700 34 H 3.145773 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983724 6.921500 2.504862 5.191145 36 H 4.849107 3.956597 5.445119 3.102247 5.126737 37 H 3.967020 4.681391 7.076176 3.831317 5.918879 38 H 5.102781 4.559048 6.341353 0.973965 2.529238 39 H 6.392782 4.494341 4.501476 2.334552 3.892577 40 H 6.936782 2.579551 2.610208 5.839621 5.010992 41 H 8.311512 5.198500 2.597706 4.765433 5.416027 42 H 5.622351 2.971342 5.772151 4.857597 2.131497 43 H 2.445901 6.799492 11.085396 6.069711 6.575826 44 H 7.890269 6.040121 6.605414 4.672785 3.129768 45 H 4.411811 8.657716 12.627813 6.943128 7.903840 46 H 4.921289 7.551139 10.195899 4.133514 6.444874 47 H 6.764165 10.852107 14.511636 8.464054 9.718855 48 H 7.126625 10.012739 12.471288 6.381486 8.593393 6 7 8 9 10 6 N 0.000000 7 N 5.271988 0.000000 8 N 7.108705 2.270258 0.000000 9 N 7.618083 11.109528 13.244578 0.000000 10 C 3.253271 2.980434 4.403266 10.452708 0.000000 11 C 2.488086 4.477128 5.836014 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566600 1.545948 13 C 4.677495 3.326722 4.136436 11.873857 1.529561 14 C 2.975255 5.401893 6.878949 10.035861 2.540488 15 C 1.299888 4.944313 6.483522 8.876221 2.538425 16 C 5.544324 4.129446 4.244389 12.980176 2.567535 17 C 5.483569 3.639019 4.483676 12.249703 2.547379 18 C 1.377290 6.107893 7.886419 6.864559 4.422911 19 C 6.869513 5.017820 4.691046 14.269871 3.859386 20 C 6.818712 4.610446 4.910153 13.595664 3.840490 21 C 6.157877 2.211129 1.323783 12.683719 3.514749 22 C 2.317767 6.443162 7.921000 7.769477 4.746033 23 C 7.395146 5.195937 4.988355 14.526016 4.326239 24 C 2.450795 6.919117 8.862099 5.400645 5.557334 25 C 6.582837 1.328216 1.355050 12.298558 4.068039 26 C 3.741173 8.000815 9.856678 4.835828 6.807483 27 C 2.832404 6.926034 9.045106 4.838266 5.693699 28 C 4.876674 8.935370 10.883191 3.515067 7.930554 29 C 4.216990 7.983261 10.151241 3.516476 6.993787 30 C 5.076207 8.935584 11.027027 2.593290 8.020751 31 C 6.467120 10.104901 12.226478 1.169046 9.345557 32 H 3.324040 4.947184 5.917423 10.936338 2.138342 33 H 3.084279 2.717811 4.224582 9.604898 2.159665 34 H 4.037037 3.308239 3.924839 11.153274 2.202448 35 H 2.743694 5.335434 7.079621 9.256720 2.812323 36 H 4.020951 5.490825 6.759187 11.002989 2.756682 37 H 3.187647 6.413274 7.840381 10.020126 3.494225 38 H 3.838274 2.038673 4.131247 9.866694 1.932921 39 H 5.240010 3.573865 4.855018 11.538843 2.711060 40 H 7.610918 5.825232 5.183182 15.114438 4.721246 41 H 7.551753 5.213482 5.541960 13.995819 4.712570 42 H 6.457242 3.238486 2.154394 13.233512 3.899449 43 H 3.360556 7.262902 8.640213 7.730283 5.754007 44 H 7.314645 2.102199 2.147201 12.561982 4.908989 45 H 4.100114 8.276412 9.963811 5.639505 7.050079 46 H 2.452199 6.297015 8.460646 5.658890 4.963697 47 H 5.843761 9.823149 11.703641 3.494216 8.888557 48 H 4.849093 8.241499 10.472123 3.496450 7.363030 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054448 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178974 3.076510 1.394687 3.840831 4.498466 17 C 3.554208 3.652248 1.396527 3.585368 4.891539 18 C 3.666754 4.443555 5.892077 4.265236 2.218324 19 C 4.457024 4.381466 2.451974 4.860579 5.836916 20 C 4.733896 4.810156 2.440669 4.650780 6.150312 21 C 4.799307 2.533271 3.409327 5.987164 5.401161 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078754 2.796743 5.174816 6.523877 24 C 4.929267 5.612279 7.043203 5.291772 3.578521 25 C 5.597457 3.470964 4.016399 6.502306 6.177640 26 C 6.158812 6.676638 8.310785 6.602595 4.722288 27 C 5.217985 5.990162 7.112415 5.282629 4.125629 28 C 7.352488 7.846719 9.432076 7.661891 5.971454 29 C 6.581232 7.269507 8.390756 6.553407 5.510041 30 C 7.543391 8.116183 9.476992 7.649441 6.310358 31 C 8.914994 9.452433 10.782004 8.945768 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851956 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896846 4.205598 3.037659 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427789 2.700146 3.759547 3.739741 39 H 3.730398 3.896516 2.129708 3.573048 4.903323 40 H 5.176672 5.056832 3.427832 5.653405 6.488454 41 H 5.612640 5.724446 3.426226 5.347135 7.002659 42 H 4.941217 2.867765 3.712233 6.209789 5.539170 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810886 7.231135 7.034320 45 H 6.338840 6.761346 8.540903 6.942071 4.844964 46 H 4.567544 5.471491 6.301935 4.475493 3.721918 47 H 8.291873 8.708195 10.399956 8.656252 6.867475 48 H 7.049920 7.769065 8.674543 6.855084 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006876 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395876 4.142372 6.901442 4.112380 4.757989 22 C 6.637473 7.236831 1.376635 7.997548 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931732 7.777551 1.464053 9.279221 9.145913 25 C 4.555271 4.141208 7.402560 5.147154 4.772821 26 C 9.119375 9.112919 2.504135 10.485824 10.482033 27 C 8.177470 7.608718 2.480616 9.467586 8.970193 28 C 10.328997 10.123769 3.773060 11.685436 11.502517 29 C 9.504392 8.787961 3.757788 10.777394 10.137611 30 C 10.511773 9.987390 4.271285 11.827914 11.355520 31 C 11.860747 11.211997 5.695518 13.161788 12.568879 32 H 2.769800 3.845163 4.308265 3.996909 4.817426 33 H 4.133941 4.468127 3.674706 5.458588 5.720901 34 H 2.955156 4.205161 4.693664 4.242411 5.208818 35 H 4.558665 3.783999 4.074853 5.578107 4.945089 36 H 3.377299 2.952940 5.332104 4.160197 3.806467 37 H 4.572871 4.587812 4.289063 5.535648 5.543292 38 H 3.977923 2.869583 4.925986 5.027861 4.181231 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303274 4.634474 7.132642 3.951465 5.137388 43 H 7.549012 8.268457 2.220627 8.900424 9.533498 44 H 5.435703 4.670063 8.140783 5.901960 5.185268 45 H 9.208058 9.472201 2.734129 10.582420 10.820462 46 H 7.442716 6.680477 2.669893 8.682170 8.022867 47 H 11.245543 11.139760 4.649465 12.613174 12.519471 48 H 9.872263 8.904761 4.627747 11.087067 10.215582 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722876 8.821897 0.000000 24 C 7.996775 2.533622 9.796993 0.000000 25 C 2.085475 7.657778 5.221344 8.220964 0.000000 26 C 8.975485 3.014771 11.080918 1.403953 9.264532 27 C 8.321533 3.777363 9.792279 1.403565 8.229480 28 C 10.092219 4.397544 12.196664 2.425998 10.185459 29 C 9.513377 4.954632 11.033941 2.425622 9.250065 30 C 10.345818 5.213842 12.184908 2.807356 10.186927 31 C 11.616268 6.613816 13.459097 4.231600 11.321722 32 H 4.772647 4.222299 4.852610 5.680371 5.927182 33 H 3.264011 3.769291 6.109436 4.736190 3.892637 34 H 2.652282 4.406688 5.197036 5.998946 4.134156 35 H 6.309801 4.890730 5.710081 4.854157 6.499099 36 H 5.958637 5.810163 4.312571 6.358183 6.442500 37 H 6.869786 4.717846 5.938925 5.299189 7.528155 38 H 3.745073 5.584293 5.076468 5.663488 3.233276 39 H 4.629566 7.201733 3.375180 7.383948 4.209395 40 H 4.574247 8.514415 2.162356 10.004796 5.852257 41 H 5.586789 9.381021 2.143888 9.809198 5.274923 42 H 1.081554 6.846026 4.821673 8.337677 3.146735 43 H 7.523378 1.080755 9.788468 2.939534 8.433290 44 H 3.129727 8.504561 5.764409 8.833669 1.080923 45 H 9.005017 2.708028 11.298374 2.163430 9.504578 46 H 7.782752 4.046318 8.907659 2.146451 7.601024 47 H 10.900590 5.056251 13.175969 3.410023 11.046193 48 H 9.934452 5.899852 11.211953 3.409771 9.474765 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735350 5.166376 6.872734 6.404058 7.171917 34 H 6.956583 6.575477 8.215450 7.894661 8.640310 35 H 6.226720 4.586531 7.153573 5.775487 6.968959 36 H 7.682809 6.278817 8.727842 7.515739 8.663369 37 H 6.519634 5.389827 7.583613 6.632981 7.641422 38 H 6.927843 5.446734 7.823043 6.541513 7.662187 39 H 8.748701 7.039743 9.653299 8.129162 9.385668 40 H 11.154116 10.297140 12.400798 11.633082 12.630124 41 H 11.172549 9.499905 12.119434 10.590052 11.862575 42 H 9.256851 8.806837 10.449852 10.052399 10.822176 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877913 8.708827 10.700168 9.626700 10.592045 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496292 3.322718 0.000000 34 H 10.015303 2.573379 1.777339 0.000000 35 H 8.202849 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501377 4.733328 4.522685 1.773713 37 H 8.933016 2.490406 4.906460 4.844690 1.770885 38 H 8.846691 4.030151 2.546843 3.489039 3.451411 39 H 10.543550 4.291761 4.499011 4.655550 3.447619 40 H 13.989544 4.534223 6.139616 4.712630 6.464804 41 H 13.013341 5.791105 6.570405 6.212673 5.494456 42 H 12.137108 4.677310 3.659668 2.547464 6.692969 43 H 6.614332 5.159862 4.579375 5.161723 5.956006 44 H 11.643548 6.868879 4.780345 5.186067 7.113408 45 H 4.581467 6.831857 5.836676 6.879806 6.724147 46 H 4.597562 5.566275 4.771421 6.149449 3.667674 47 H 2.672229 8.948435 7.712737 9.011776 8.193167 48 H 2.672943 8.043783 6.960577 8.488085 5.961141 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083327 4.625392 2.398790 0.000000 40 H 4.981851 6.206337 6.002942 4.952652 0.000000 41 H 4.464243 6.232585 4.736021 2.502791 4.298688 42 H 6.172138 6.983530 4.554548 5.284777 4.175705 43 H 6.857748 5.700978 6.556982 8.253641 9.350876 44 H 7.131936 8.289312 3.756047 4.579039 6.635401 45 H 8.023996 6.801494 7.374100 9.220030 11.163680 46 H 5.405976 4.698916 4.639161 6.058599 9.561181 47 H 9.732453 8.534013 8.815031 10.695679 13.291427 48 H 7.733719 6.990718 6.712413 8.144526 11.997703 41 42 43 44 45 41 H 0.000000 42 H 6.054771 0.000000 43 H 10.419955 7.491927 0.000000 44 H 5.486373 4.162770 9.282232 0.000000 45 H 11.585197 9.171551 2.222066 10.192527 0.000000 46 H 8.503493 8.320230 4.795484 8.055582 4.295547 47 H 13.159177 11.216396 4.678928 11.566467 2.457333 48 H 10.562769 10.552439 6.336886 9.750810 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933906 0.0607892 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2922959541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3044 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1460 486. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000938 -0.000004586 -0.000002075 2 9 -0.000000622 -0.000003229 -0.000002911 3 9 0.000000702 0.000002532 -0.000004134 4 8 0.000000339 0.000002107 0.000000539 5 7 -0.000000334 -0.000001585 0.000002989 6 7 0.000000121 -0.000000279 -0.000001084 7 7 0.000000002 0.000000113 0.000004285 8 7 -0.000000569 -0.000001728 0.000004809 9 7 0.000000621 0.000003270 0.000004608 10 6 0.000000160 0.000000181 -0.000000558 11 6 -0.000000136 -0.000000554 -0.000002880 12 6 -0.000000491 -0.000001968 0.000001151 13 6 0.000000363 0.000000803 -0.000001471 14 6 0.000000414 0.000001700 -0.000004433 15 6 -0.000000306 -0.000001664 -0.000001953 16 6 -0.000000411 -0.000000985 -0.000002577 17 6 0.000000604 0.000003163 -0.000001566 18 6 -0.000000497 -0.000001828 -0.000000389 19 6 -0.000000009 -0.000000373 -0.000003747 20 6 0.000000658 0.000003700 -0.000002209 21 6 -0.000000575 -0.000002687 0.000003243 22 6 -0.000000820 -0.000004370 -0.000000939 23 6 0.000000416 0.000001905 -0.000003204 24 6 -0.000000218 -0.000000793 0.000000682 25 6 0.000000101 0.000000366 0.000005982 26 6 -0.000000453 -0.000002222 0.000001317 27 6 0.000000335 0.000001712 0.000001081 28 6 -0.000000244 -0.000001173 0.000002237 29 6 0.000000604 0.000002773 0.000002109 30 6 0.000000262 0.000001320 0.000002718 31 6 0.000000382 0.000002398 0.000003782 32 1 -0.000000352 -0.000001910 -0.000003874 33 1 -0.000000419 -0.000002154 0.000002154 34 1 -0.000000785 -0.000003730 0.000000281 35 1 0.000000693 0.000003110 -0.000003399 36 1 0.000000539 0.000002483 -0.000005092 37 1 0.000000331 0.000001217 -0.000006028 38 1 0.000000408 0.000002316 0.000002200 39 1 0.000000998 0.000004504 -0.000000584 40 1 -0.000000274 -0.000001795 -0.000004429 41 1 0.000001210 0.000005570 -0.000002087 42 1 -0.000000938 -0.000004402 0.000002269 43 1 -0.000001212 -0.000005808 -0.000000586 44 1 0.000000245 0.000001528 0.000007002 45 1 -0.000000865 -0.000004154 0.000000969 46 1 0.000000569 0.000002811 0.000000597 47 1 -0.000000527 -0.000002301 0.000002789 48 1 0.000000919 0.000004695 0.000002416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007002 RMS 0.000002396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000046 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 43 DE= 2.86D-11 DEPred=-3.74D-12 R=-7.65D+00 Trust test=-7.65D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 0 Eigenvalues --- 0.00101 0.00261 0.00281 0.00486 0.00516 Eigenvalues --- 0.00690 0.00993 0.01311 0.01511 0.01566 Eigenvalues --- 0.01591 0.01803 0.01883 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02213 0.02236 Eigenvalues --- 0.02247 0.02259 0.02269 0.02280 0.02374 Eigenvalues --- 0.02378 0.02460 0.03073 0.03329 0.03945 Eigenvalues --- 0.04837 0.04964 0.05266 0.05501 0.05636 Eigenvalues --- 0.05681 0.05851 0.05994 0.06339 0.06578 Eigenvalues --- 0.07293 0.08320 0.08404 0.09421 0.12024 Eigenvalues --- 0.14544 0.15752 0.15910 0.15966 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16013 Eigenvalues --- 0.16021 0.16081 0.16181 0.16379 0.17185 Eigenvalues --- 0.18048 0.19148 0.20037 0.21049 0.22022 Eigenvalues --- 0.22443 0.22908 0.23447 0.23841 0.24141 Eigenvalues --- 0.24274 0.24497 0.24740 0.24963 0.24980 Eigenvalues --- 0.25109 0.25565 0.26108 0.26554 0.26971 Eigenvalues --- 0.27825 0.28294 0.29834 0.31454 0.32237 Eigenvalues --- 0.32952 0.33522 0.34008 0.34084 0.34405 Eigenvalues --- 0.34471 0.34519 0.34588 0.34912 0.35357 Eigenvalues --- 0.35373 0.35415 0.35460 0.35506 0.35584 Eigenvalues --- 0.35684 0.35854 0.35962 0.36577 0.36740 Eigenvalues --- 0.37692 0.40901 0.41468 0.41973 0.42302 Eigenvalues --- 0.43174 0.43443 0.44959 0.45479 0.46157 Eigenvalues --- 0.46333 0.46737 0.47065 0.47394 0.47482 Eigenvalues --- 0.47984 0.48872 0.50747 0.51178 0.51284 Eigenvalues --- 0.52385 0.53027 0.54388 0.55397 0.59552 Eigenvalues --- 0.63445 0.64158 1.22521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.70274974D-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= 1.00716109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.958197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472897 2.591663 2 9 0 -3.556752 -1.012206 1.734255 3 9 0 -6.955568 -0.992643 -1.493793 4 8 0 -0.810248 0.377284 -1.214070 5 7 0 -2.235621 1.998447 0.849178 6 7 0 1.595689 -1.030316 0.201464 7 7 0 -2.017952 2.782755 -0.241232 8 7 0 -3.912017 3.418882 0.836700 9 7 0 8.778251 0.623466 -1.724931 10 6 0 -1.520869 -0.153326 -0.117485 11 6 0 -0.845205 -1.510787 0.243361 12 6 0 -1.409799 0.829737 1.070456 13 6 0 -2.986927 -0.390481 -0.483529 14 6 0 -0.756611 -2.417713 -0.979195 15 6 0 0.511451 -1.321220 0.856836 16 6 0 -3.938724 -0.807456 0.446723 17 6 0 -3.444479 -0.186693 -1.787140 18 6 0 2.682266 -0.902062 1.038021 19 6 0 -5.273558 -1.016217 0.142531 20 6 0 -4.773423 -0.384852 -2.146437 21 6 0 -3.372122 2.383632 1.460537 22 6 0 2.406595 -1.104599 2.371478 23 6 0 -5.667466 -0.797248 -1.169839 24 6 0 3.989624 -0.576474 0.465084 25 6 0 -3.052097 3.614792 -0.192046 26 6 0 5.137299 -0.464388 1.265935 27 6 0 4.112199 -0.369043 -0.917646 28 6 0 6.366367 -0.156425 0.710285 29 6 0 5.337376 -0.060807 -1.484608 30 6 0 6.477969 0.048458 -0.674587 31 6 0 7.741157 0.364457 -1.251625 32 1 0 -1.489420 -1.977498 0.997824 33 1 0 -0.366614 1.145281 1.165272 34 1 0 -1.728062 0.376281 2.010275 35 1 0 -0.107645 -1.970307 -1.733202 36 1 0 -1.745553 -2.573574 -1.417952 37 1 0 -0.345411 -3.391302 -0.703506 38 1 0 -1.053969 1.317885 -1.280982 39 1 0 -2.721841 0.130885 -2.531348 40 1 0 -5.976834 -1.334801 0.901660 41 1 0 -5.117815 -0.224571 -3.161367 42 1 0 -3.750059 1.889219 2.345115 43 1 0 3.078933 -1.066118 3.216766 44 1 0 -3.177406 4.395984 -0.928544 45 1 0 5.071038 -0.621842 2.338294 46 1 0 3.225987 -0.453639 -1.537171 47 1 0 7.247357 -0.072886 1.337912 48 1 0 5.422594 0.097767 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414894 0.000000 3 F 8.734405 4.687497 0.000000 4 O 4.509947 4.262227 6.302373 0.000000 5 N 4.898724 3.404816 6.059210 2.986109 0.000000 6 N 2.573897 5.375632 8.717758 3.126277 4.926650 7 N 5.813323 4.546667 6.340551 2.862037 1.360704 8 N 6.981350 4.535015 5.844310 4.803951 2.197293 9 N 9.353522 12.914862 15.818290 9.605253 11.393945 10 C 3.772980 2.882956 5.668741 1.410329 2.464840 11 C 2.838851 3.134299 6.373595 2.385401 3.822956 12 C 3.504114 2.905648 6.375892 2.404835 1.448043 13 C 4.958770 2.372721 4.139244 2.420968 2.836820 14 C 3.988998 4.144762 6.381434 2.805361 5.003287 15 C 1.757641 4.173203 7.835163 2.986713 4.308904 16 C 5.198378 1.358515 3.591830 3.734863 3.306904 17 C 6.198209 3.618605 3.614326 2.754207 3.631301 18 C 2.544640 6.278711 9.965246 4.348137 5.712638 19 C 6.517988 2.341159 2.346757 4.868608 4.337812 20 C 7.357734 4.115050 2.357352 4.142091 4.592849 21 C 5.756746 3.411850 5.741810 4.212143 1.346759 22 C 1.711739 5.998007 10.129311 5.039862 5.787612 23 C 7.468801 3.596538 1.342510 4.997404 4.865172 24 C 3.977970 7.664754 11.126888 5.173779 6.747698 25 C 6.934396 5.037303 6.177385 4.068400 2.088864 26 C 4.693328 8.723872 12.415015 6.498628 7.784549 27 C 4.984116 8.139966 11.100283 4.987520 7.001536 28 C 6.068092 10.012450 13.528901 7.449281 8.868875 29 C 6.297498 9.506405 12.328214 6.169149 8.187635 30 C 6.767432 10.374158 13.498700 7.315550 9.058199 31 C 8.187175 11.766623 14.761236 8.551497 10.325667 32 H 2.794237 2.397494 6.087435 3.301325 4.048091 33 H 3.183581 3.893003 7.419950 2.539271 2.078700 34 H 3.145766 2.312615 6.440439 3.352430 2.058442 35 H 4.436957 4.983729 6.921502 2.504862 5.191144 36 H 4.849108 3.956604 5.445121 3.102246 5.126736 37 H 3.967022 4.681398 7.076178 3.831317 5.918878 38 H 5.102783 4.559046 6.341348 0.973965 2.529239 39 H 6.392780 4.494341 4.501476 2.334549 3.892577 40 H 6.936779 2.579551 2.610208 5.839620 5.010985 41 H 8.311509 5.198500 2.597706 4.765430 5.416025 42 H 5.622344 2.971327 5.772142 4.857595 2.131497 43 H 2.445900 6.799489 11.085394 6.069715 6.575828 44 H 7.890267 6.040110 6.605401 4.672785 3.129768 45 H 4.411811 8.657713 12.627811 6.943130 7.903837 46 H 4.921289 7.551144 10.195905 4.133524 6.444886 47 H 6.764165 10.852105 14.511636 8.464058 9.718856 48 H 7.126625 10.012743 12.471295 6.381496 8.593404 6 7 8 9 10 6 N 0.000000 7 N 5.271992 0.000000 8 N 7.108707 2.270259 0.000000 9 N 7.618083 11.109541 13.244591 0.000000 10 C 3.253272 2.980433 4.403263 10.452711 0.000000 11 C 2.488086 4.477127 5.836011 10.051871 1.558663 12 C 3.639767 2.429950 3.608241 10.566602 1.545948 13 C 4.677497 3.326717 4.136429 11.873861 1.529561 14 C 2.975255 5.401892 6.878946 10.035860 2.540488 15 C 1.299889 4.944315 6.483521 8.876221 2.538425 16 C 5.544325 4.129438 4.244376 12.980179 2.567535 17 C 5.483571 3.639016 4.483670 12.249709 2.547379 18 C 1.377290 6.107898 7.886422 6.864559 4.422912 19 C 6.869514 5.017812 4.691031 14.269874 3.859386 20 C 6.818714 4.610440 4.910145 13.595670 3.840489 21 C 6.157877 2.211129 1.323783 12.683727 3.514747 22 C 2.317768 6.443166 7.921002 7.769477 4.746033 23 C 7.395148 5.195929 4.988342 14.526021 4.326239 24 C 2.450795 6.919125 8.862105 5.400645 5.557336 25 C 6.582841 1.328217 1.355050 12.298573 4.068038 26 C 3.741173 8.000820 9.856681 4.835828 6.807483 27 C 2.832404 6.926047 9.045117 4.838266 5.693703 28 C 4.876674 8.935377 10.883196 3.515067 7.930555 29 C 4.216990 7.983275 10.151254 3.516476 6.993791 30 C 5.076207 8.935595 11.027037 2.593290 8.020754 31 C 6.467119 10.104913 12.226490 1.169046 9.345560 32 H 3.324040 4.947182 5.917419 10.936337 2.138342 33 H 3.084280 2.717811 4.224583 9.604900 2.159665 34 H 4.037033 3.308238 3.924838 11.153272 2.202449 35 H 2.743695 5.335433 7.079619 9.256720 2.812323 36 H 4.020952 5.490823 6.759183 11.002988 2.756682 37 H 3.187647 6.413273 7.840377 10.020123 3.494225 38 H 3.838279 2.038673 4.131247 9.866705 1.932921 39 H 5.240011 3.573864 4.855017 11.538850 2.711059 40 H 7.610919 5.825223 5.183165 15.114441 4.721246 41 H 7.551754 5.213477 5.541953 13.995826 4.712569 42 H 6.457240 3.238486 2.154394 13.233516 3.899446 43 H 3.360556 7.262907 8.640215 7.730283 5.754007 44 H 7.314650 2.102199 2.147200 12.562001 4.908988 45 H 4.100114 8.276413 9.963809 5.639505 7.050077 46 H 2.452199 6.297032 8.460661 5.658890 4.963702 47 H 5.843761 9.823154 11.703644 3.494216 8.888557 48 H 4.849093 8.241517 10.472140 3.496450 7.363035 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054450 0.000000 15 C 1.500934 2.891963 3.860246 2.486219 0.000000 16 C 3.178976 3.076509 1.394687 3.840835 4.498466 17 C 3.554207 3.652248 1.396527 3.585368 4.891538 18 C 3.666754 4.443554 5.892078 4.265236 2.218324 19 C 4.457026 4.381464 2.451974 4.860583 5.836916 20 C 4.733895 4.810156 2.440669 4.650780 6.150311 21 C 4.799304 2.533271 3.409321 5.987161 5.401159 22 C 3.907438 4.472043 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174818 6.523877 24 C 4.929267 5.612279 7.043205 5.291772 3.578520 25 C 5.597456 3.470963 4.016394 6.502305 6.177641 26 C 6.158812 6.676636 8.310785 6.602596 4.722288 27 C 5.217986 5.990166 7.112420 5.282627 4.125629 28 C 7.352488 7.846718 9.432077 7.661891 5.971454 29 C 6.581233 7.269511 8.390761 6.553405 5.510041 30 C 7.543391 8.116185 9.476995 7.649440 6.310358 31 C 8.914995 9.452435 10.782007 8.945767 7.717238 32 H 1.096379 2.809303 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455886 4.176812 2.636240 34 H 2.731748 1.090952 2.896847 4.205598 3.037656 35 H 2.159156 4.170893 3.513944 1.090805 2.740965 36 H 2.167972 4.229354 2.679562 1.093072 3.440511 37 H 2.163952 4.700748 4.003864 1.092230 2.730223 38 H 3.220030 2.427790 2.700143 3.759546 3.739744 39 H 3.730396 3.896516 2.129708 3.573046 4.903323 40 H 5.176673 5.056830 3.427832 5.653410 6.488454 41 H 5.612639 5.724445 3.426226 5.347134 7.002658 42 H 4.941213 2.867765 3.712227 6.209785 5.539166 43 H 4.943453 5.324437 7.137459 5.843312 3.496614 44 H 6.457745 4.454050 4.810881 7.231133 7.034322 45 H 6.338840 6.761341 8.540902 6.942073 4.844964 46 H 4.567544 5.471497 6.301941 4.475490 3.721918 47 H 8.291874 8.708192 10.399956 8.656253 6.867475 48 H 7.049920 7.769070 8.674549 6.855081 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784564 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123767 2.426547 0.000000 21 C 3.395865 4.142368 6.901443 4.112369 4.757984 22 C 6.637472 7.236831 1.376635 7.997547 8.513651 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931733 7.777554 1.464053 9.279222 9.145915 25 C 4.555262 4.141205 7.402564 5.147143 4.772815 26 C 9.119375 9.112920 2.504135 10.485824 10.482034 27 C 8.177473 7.608723 2.480616 9.467589 8.970199 28 C 10.328998 10.123772 3.773060 11.685437 11.502520 29 C 9.504396 8.787967 3.757788 10.777398 10.137617 30 C 10.511775 9.987395 4.271285 11.827916 11.355524 31 C 11.860749 11.212002 5.695518 13.161791 12.568885 32 H 2.769801 3.845161 4.308265 3.996910 4.817424 33 H 4.133941 4.468126 3.674707 5.458588 5.720900 34 H 2.955157 4.205163 4.693659 4.242412 5.208820 35 H 4.558669 3.784000 4.074853 5.578111 4.945091 36 H 3.377304 2.952940 5.332104 4.160203 3.806467 37 H 4.572875 4.587811 4.289062 5.535652 5.543292 38 H 3.977920 2.869580 4.925992 5.027858 4.181228 39 H 3.351148 1.084854 6.558334 3.869978 2.150147 40 H 2.153823 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884544 3.400985 1.083687 42 H 3.303262 4.634471 7.132640 3.951454 5.137384 43 H 7.549010 8.268457 2.220627 8.900423 9.533497 44 H 5.435693 4.670059 8.140789 5.901947 5.185261 45 H 9.208056 9.472201 2.734129 10.582418 10.820461 46 H 7.442722 6.680484 2.669893 8.682175 8.022874 47 H 11.245542 11.139761 4.649465 12.613173 12.519472 48 H 9.872268 8.904769 4.627747 11.087072 10.215590 21 22 23 24 25 21 C 0.000000 22 C 6.811103 0.000000 23 C 4.722868 8.821896 0.000000 24 C 7.996778 2.533622 9.796995 0.000000 25 C 2.085474 7.657781 5.221334 8.220971 0.000000 26 C 8.975485 3.014771 11.080918 1.403953 9.264536 27 C 8.321540 3.777363 9.792283 1.403565 8.229494 28 C 10.092220 4.397544 12.196665 2.425998 10.185467 29 C 9.513386 4.954632 11.033946 2.425622 9.250081 30 C 10.345824 5.213842 12.184912 2.807356 10.186940 31 C 11.616275 6.613816 13.459101 4.231600 11.321736 32 H 4.772643 4.222299 4.852609 5.680370 5.927179 33 H 3.264012 3.769294 6.109435 4.736192 3.892636 34 H 2.652282 4.406684 5.197037 5.998942 4.134155 35 H 6.309799 4.890731 5.710084 4.854157 6.499099 36 H 5.958633 5.810163 4.312574 6.358183 6.442498 37 H 6.869783 4.717846 5.938927 5.299187 7.528153 38 H 3.745073 5.584299 5.076464 5.663496 3.233277 39 H 4.629566 7.201734 3.375180 7.383950 4.209396 40 H 4.574234 8.514413 2.162356 10.004797 5.852243 41 H 5.586785 9.381021 2.143888 9.809201 5.274919 42 H 1.081554 6.846022 4.821665 8.337677 3.146735 43 H 7.523378 1.080755 9.788467 2.939534 8.433294 44 H 3.129727 8.504565 5.764398 8.833679 1.080923 45 H 9.005013 2.708027 11.298372 2.163430 9.504578 46 H 7.782763 4.046318 8.907665 2.146451 7.601041 47 H 10.900589 5.056251 13.175969 3.410023 11.046198 48 H 9.934464 5.899852 11.211960 3.409771 9.474785 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512743 8.389324 33 H 5.735349 5.166381 6.872734 6.404061 7.171918 34 H 6.956577 6.575477 8.215445 7.894661 8.640307 35 H 6.226721 4.586530 7.153574 5.775486 6.968959 36 H 7.682810 6.278815 8.727843 7.515738 8.663369 37 H 6.519634 5.389823 7.583613 6.632977 7.641420 38 H 6.927849 5.446746 7.823051 6.541525 7.662196 39 H 8.748702 7.039749 9.653302 8.129169 9.385673 40 H 11.154115 10.297143 12.400798 11.633086 12.630126 41 H 11.172551 9.499911 12.119437 10.590059 11.862581 42 H 9.256848 8.806842 10.449851 10.052405 10.822179 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877920 8.708844 10.700177 9.626719 10.592061 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496294 3.322722 0.000000 34 H 10.015301 2.573379 1.777340 0.000000 35 H 8.202848 3.060696 4.263227 4.705938 0.000000 36 H 9.932641 2.501377 4.733329 4.522686 1.773713 37 H 8.933014 2.490406 4.906461 4.844689 1.770885 38 H 8.846701 4.030152 2.546843 3.489040 3.451411 39 H 10.543555 4.291759 4.499010 4.655551 3.447617 40 H 13.989546 4.534224 6.139615 4.712631 6.464809 41 H 13.013347 5.791103 6.570404 6.212675 5.494456 42 H 12.137112 4.677305 3.659669 2.547463 6.692966 43 H 6.614332 5.159861 4.579378 5.161719 5.956007 44 H 11.643565 6.868877 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836673 6.879797 6.724149 46 H 4.597562 5.566275 4.771427 6.149451 3.667671 47 H 2.672229 8.948435 7.712735 9.011769 8.193168 48 H 2.672943 8.043782 6.960583 8.488087 5.961138 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954808 4.797080 0.000000 39 H 3.083324 4.625389 2.398787 0.000000 40 H 4.981857 6.206342 6.002939 4.952652 0.000000 41 H 4.464242 6.232584 4.736017 2.502791 4.298688 42 H 6.172134 6.983525 4.554548 5.284776 4.175691 43 H 6.857747 5.700977 6.556988 8.253642 9.350873 44 H 7.131933 8.289311 3.756048 4.579039 6.635386 45 H 8.023998 6.801497 7.374104 9.220030 11.163678 46 H 5.405974 4.698909 4.639176 6.058607 9.561186 47 H 9.732454 8.534014 8.815037 10.695682 13.291425 48 H 7.733717 6.990712 6.712427 8.144535 11.997708 41 42 43 44 45 41 H 0.000000 42 H 6.054767 0.000000 43 H 10.419955 7.491924 0.000000 44 H 5.486367 4.162769 9.282238 0.000000 45 H 11.585198 9.171544 2.222065 10.192529 0.000000 46 H 8.503500 8.320237 4.795484 8.055602 4.295547 47 H 13.159179 11.216393 4.678927 11.566474 2.457333 48 H 10.562777 10.552447 6.336886 9.750834 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933914 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925851978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3298 2978. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2895 1151. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000927 -0.000004821 -0.000002244 2 9 -0.000000633 -0.000003277 -0.000002970 3 9 0.000000421 0.000002478 -0.000004190 4 8 0.000000508 0.000002138 0.000000679 5 7 -0.000000400 -0.000001678 0.000003094 6 7 -0.000000239 -0.000000454 -0.000001002 7 7 0.000000035 0.000000593 0.000004662 8 7 -0.000000236 -0.000001601 0.000005085 9 7 0.000000639 0.000003290 0.000004599 10 6 -0.000000069 0.000000089 -0.000000692 11 6 -0.000000021 -0.000000460 -0.000002773 12 6 -0.000000369 -0.000002060 0.000001222 13 6 -0.000000002 0.000000722 -0.000001701 14 6 0.000000407 0.000001732 -0.000004435 15 6 -0.000000347 -0.000001503 -0.000002047 16 6 0.000000106 -0.000000891 -0.000002808 17 6 0.000000698 0.000003071 -0.000001244 18 6 -0.000000268 -0.000001888 -0.000000436 19 6 -0.000000048 -0.000000448 -0.000003430 20 6 0.000000954 0.000003777 -0.000002284 21 6 -0.000000657 -0.000002793 0.000003301 22 6 -0.000000901 -0.000004188 -0.000000829 23 6 0.000000425 0.000001986 -0.000003451 24 6 -0.000000124 -0.000000792 0.000000654 25 6 -0.000000137 0.000000140 0.000005304 26 6 -0.000000483 -0.000002212 0.000001281 27 6 0.000000334 0.000001713 0.000001073 28 6 -0.000000295 -0.000001191 0.000002364 29 6 0.000000486 0.000002757 0.000002072 30 6 0.000000259 0.000001340 0.000002697 31 6 0.000000459 0.000002381 0.000003755 32 1 -0.000000310 -0.000001846 -0.000003939 33 1 -0.000000524 -0.000002145 0.000002166 34 1 -0.000000750 -0.000003705 0.000000235 35 1 0.000000656 0.000003069 -0.000003367 36 1 0.000000616 0.000002495 -0.000005065 37 1 0.000000319 0.000001232 -0.000006054 38 1 0.000000464 0.000002212 0.000002222 39 1 0.000000851 0.000004441 -0.000000492 40 1 -0.000000369 -0.000001823 -0.000004375 41 1 0.000001143 0.000005559 -0.000002083 42 1 -0.000000902 -0.000004328 0.000002221 43 1 -0.000001152 -0.000005772 -0.000000538 44 1 0.000000231 0.000001602 0.000006984 45 1 -0.000000866 -0.000004159 0.000000985 46 1 0.000000574 0.000002813 0.000000601 47 1 -0.000000493 -0.000002298 0.000002787 48 1 0.000000938 0.000004705 0.000002408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006984 RMS 0.000002395 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 0.000000046 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 44 DE= -9.09D-12 DEPred=-2.96D-12 R= 3.07D+00 Trust test= 3.07D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 0 Eigenvalues --- 0.00102 0.00260 0.00281 0.00486 0.00518 Eigenvalues --- 0.00691 0.00993 0.01311 0.01509 0.01568 Eigenvalues --- 0.01592 0.01803 0.01883 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02212 0.02236 Eigenvalues --- 0.02247 0.02259 0.02268 0.02280 0.02372 Eigenvalues --- 0.02376 0.02460 0.03088 0.03325 0.03945 Eigenvalues --- 0.04835 0.04965 0.05268 0.05501 0.05636 Eigenvalues --- 0.05681 0.05848 0.05995 0.06315 0.06574 Eigenvalues --- 0.07278 0.08319 0.08404 0.09424 0.12028 Eigenvalues --- 0.14549 0.15751 0.15905 0.15964 0.15998 Eigenvalues --- 0.16001 0.16001 0.16005 0.16008 0.16012 Eigenvalues --- 0.16020 0.16082 0.16180 0.16368 0.17185 Eigenvalues --- 0.18025 0.19140 0.20085 0.21033 0.22019 Eigenvalues --- 0.22446 0.22900 0.23447 0.23837 0.24124 Eigenvalues --- 0.24273 0.24500 0.24740 0.24961 0.24976 Eigenvalues --- 0.25113 0.25564 0.26108 0.26566 0.26923 Eigenvalues --- 0.27830 0.28285 0.29834 0.31453 0.32242 Eigenvalues --- 0.32942 0.33522 0.34012 0.34064 0.34408 Eigenvalues --- 0.34464 0.34518 0.34587 0.34911 0.35356 Eigenvalues --- 0.35373 0.35417 0.35463 0.35506 0.35583 Eigenvalues --- 0.35682 0.35853 0.35964 0.36575 0.36730 Eigenvalues --- 0.37691 0.40892 0.41467 0.41997 0.42304 Eigenvalues --- 0.43196 0.43443 0.44959 0.45483 0.46149 Eigenvalues --- 0.46328 0.46736 0.47067 0.47382 0.47472 Eigenvalues --- 0.47988 0.48880 0.50764 0.51148 0.51289 Eigenvalues --- 0.52392 0.53027 0.54387 0.55446 0.59588 Eigenvalues --- 0.63442 0.64161 1.22508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.48842210D-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= 1.01924138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 -0.00000 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0.00000 0.00000 0.00200 D103 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D104 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13944 D105 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D106 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D107 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D108 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D109 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D111 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D112 -0.00147 0.00000 0.00000 -0.00000 -0.00000 -0.00147 D113 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D114 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D117 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D120 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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 0.000006 0.000004 NO Predicted change in Energy=-2.674342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472900 2.591665 2 9 0 -3.556753 -1.012212 1.734253 3 9 0 -6.955567 -0.992646 -1.493798 4 8 0 -0.810245 0.377281 -1.214066 5 7 0 -2.235619 1.998448 0.849178 6 7 0 1.595687 -1.030318 0.201466 7 7 0 -2.017945 2.782756 -0.241232 8 7 0 -3.912008 3.418890 0.836697 9 7 0 8.778246 0.623473 -1.724935 10 6 0 -1.520870 -0.153328 -0.117483 11 6 0 -0.845206 -1.510789 0.243365 12 6 0 -1.409800 0.829736 1.070458 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756613 -2.417716 -0.979190 15 6 0 0.511450 -1.321222 0.856839 16 6 0 -3.938724 -0.807460 0.446721 17 6 0 -3.444478 -0.186694 -1.787141 18 6 0 2.682265 -0.902063 1.038022 19 6 0 -5.273558 -1.016221 0.142527 20 6 0 -4.773422 -0.384852 -2.146439 21 6 0 -3.372118 2.383638 1.460535 22 6 0 2.406595 -1.104598 2.371479 23 6 0 -5.667465 -0.797250 -1.169843 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052088 3.614795 -0.192050 26 6 0 5.137300 -0.464394 1.265933 27 6 0 4.112195 -0.369036 -0.917646 28 6 0 6.366366 -0.156428 0.710283 29 6 0 5.337371 -0.060799 -1.484608 30 6 0 6.477966 0.048462 -0.674589 31 6 0 7.741153 0.364462 -1.251628 32 1 0 -1.489421 -1.977498 0.997829 33 1 0 -0.366615 1.145277 1.165277 34 1 0 -1.728068 0.376280 2.010277 35 1 0 -0.107646 -1.970312 -1.733198 36 1 0 -1.745555 -2.573577 -1.417947 37 1 0 -0.345414 -3.391306 -0.703500 38 1 0 -1.053964 1.317882 -1.280979 39 1 0 -2.721839 0.130885 -2.531347 40 1 0 -5.976835 -1.334807 0.901656 41 1 0 -5.117812 -0.224571 -3.161369 42 1 0 -3.750058 1.889228 2.345113 43 1 0 3.078934 -1.066116 3.216766 44 1 0 -3.177393 4.395988 -0.928549 45 1 0 5.071040 -0.621853 2.338291 46 1 0 3.225982 -0.453628 -1.537169 47 1 0 7.247358 -0.072894 1.337908 48 1 0 5.422586 0.097781 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734409 4.687497 0.000000 4 O 4.509945 4.262227 6.302375 0.000000 5 N 4.898727 3.404824 6.059215 2.986109 0.000000 6 N 2.573896 5.375631 8.717757 3.126273 4.926648 7 N 5.813324 4.546675 6.340559 2.862037 1.360704 8 N 6.981354 4.535028 5.844323 4.803952 2.197292 9 N 9.353522 12.914861 15.818285 9.605247 11.393938 10 C 3.772982 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134296 6.373595 2.385400 3.822957 12 C 3.504117 2.905650 6.375893 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420969 2.836823 14 C 3.988997 4.144756 6.381432 2.805361 5.003288 15 C 1.757641 4.173202 7.835164 2.986710 4.308904 16 C 5.198380 1.358515 3.591831 3.734864 3.306911 17 C 6.198211 3.618604 3.614326 2.754209 3.631303 18 C 2.544640 6.278711 9.965246 4.348132 5.712636 19 C 6.517991 2.341159 2.346757 4.868609 4.337818 20 C 7.357736 4.115049 2.357353 4.142093 4.592852 21 C 5.756751 3.411863 5.741819 4.212144 1.346759 22 C 1.711739 5.998009 10.129312 5.039858 5.787611 23 C 7.468805 3.596538 1.342510 4.997405 4.865177 24 C 3.977970 7.664753 11.126886 5.173773 6.747695 25 C 6.934398 5.037313 6.177395 4.068399 2.088865 26 C 4.693328 8.723874 12.415015 6.498623 7.784548 27 C 4.984116 8.139963 11.100279 4.987512 7.001527 28 C 6.068092 10.012451 13.528899 7.449276 8.868873 29 C 6.297498 9.506402 12.328209 6.169140 8.187626 30 C 6.767432 10.374157 13.498697 7.315544 9.058193 31 C 8.187175 11.766622 14.761231 8.551490 10.325660 32 H 2.794237 2.397490 6.087436 3.301325 4.048093 33 H 3.183579 3.893003 7.419952 2.539271 2.078700 34 H 3.145773 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983724 6.921500 2.504862 5.191145 36 H 4.849107 3.956597 5.445119 3.102247 5.126737 37 H 3.967020 4.681391 7.076176 3.831317 5.918879 38 H 5.102780 4.559048 6.341352 0.973965 2.529238 39 H 6.392782 4.494340 4.501476 2.334551 3.892576 40 H 6.936782 2.579551 2.610208 5.839621 5.010992 41 H 8.311512 5.198500 2.597706 4.765432 5.416026 42 H 5.622351 2.971342 5.772150 4.857597 2.131497 43 H 2.445901 6.799492 11.085397 6.069711 6.575826 44 H 7.890269 6.040120 6.605413 4.672785 3.129768 45 H 4.411811 8.657716 12.627813 6.943128 7.903840 46 H 4.921289 7.551139 10.195899 4.133513 6.444874 47 H 6.764165 10.852107 14.511636 8.464054 9.718856 48 H 7.126625 10.012739 12.471288 6.381486 8.593393 6 7 8 9 10 6 N 0.000000 7 N 5.271988 0.000000 8 N 7.108705 2.270258 0.000000 9 N 7.618083 11.109528 13.244578 0.000000 10 C 3.253270 2.980434 4.403266 10.452708 0.000000 11 C 2.488086 4.477128 5.836013 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566601 1.545948 13 C 4.677495 3.326722 4.136436 11.873857 1.529561 14 C 2.975255 5.401893 6.878949 10.035861 2.540488 15 C 1.299888 4.944313 6.483522 8.876222 2.538425 16 C 5.544324 4.129445 4.244388 12.980177 2.567535 17 C 5.483569 3.639019 4.483675 12.249703 2.547379 18 C 1.377290 6.107893 7.886419 6.864559 4.422911 19 C 6.869513 5.017820 4.691046 14.269871 3.859386 20 C 6.818712 4.610445 4.910152 13.595664 3.840489 21 C 6.157877 2.211129 1.323783 12.683720 3.514749 22 C 2.317768 6.443162 7.921000 7.769477 4.746033 23 C 7.395146 5.195936 4.988354 14.526016 4.326239 24 C 2.450795 6.919117 8.862099 5.400645 5.557334 25 C 6.582837 1.328216 1.355050 12.298558 4.068039 26 C 3.741173 8.000816 9.856678 4.835828 6.807483 27 C 2.832405 6.926034 9.045106 4.838266 5.693699 28 C 4.876674 8.935371 10.883191 3.515067 7.930554 29 C 4.216990 7.983261 10.151241 3.516476 6.993787 30 C 5.076207 8.935584 11.027027 2.593290 8.020751 31 C 6.467120 10.104901 12.226479 1.169046 9.345558 32 H 3.324040 4.947184 5.917423 10.936338 2.138342 33 H 3.084279 2.717811 4.224582 9.604899 2.159665 34 H 4.037037 3.308239 3.924839 11.153275 2.202448 35 H 2.743694 5.335434 7.079621 9.256720 2.812323 36 H 4.020951 5.490825 6.759186 11.002989 2.756681 37 H 3.187648 6.413274 7.840381 10.020127 3.494225 38 H 3.838274 2.038673 4.131247 9.866694 1.932921 39 H 5.240009 3.573865 4.855018 11.538843 2.711059 40 H 7.610918 5.825232 5.183181 15.114438 4.721246 41 H 7.551753 5.213481 5.541959 13.995819 4.712569 42 H 6.457242 3.238486 2.154394 13.233512 3.899449 43 H 3.360556 7.262902 8.640213 7.730283 5.754007 44 H 7.314645 2.102199 2.147201 12.561983 4.908989 45 H 4.100114 8.276413 9.963811 5.639505 7.050079 46 H 2.452199 6.297015 8.460646 5.658890 4.963697 47 H 5.843761 9.823149 11.703641 3.494216 8.888557 48 H 4.849093 8.241499 10.472123 3.496450 7.363030 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054448 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178974 3.076510 1.394687 3.840831 4.498466 17 C 3.554208 3.652247 1.396527 3.585368 4.891538 18 C 3.666754 4.443555 5.892077 4.265236 2.218324 19 C 4.457024 4.381465 2.451974 4.860579 5.836916 20 C 4.733896 4.810156 2.440669 4.650780 6.150312 21 C 4.799307 2.533271 3.409327 5.987164 5.401161 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078754 2.796743 5.174816 6.523877 24 C 4.929267 5.612279 7.043203 5.291772 3.578521 25 C 5.597457 3.470964 4.016399 6.502306 6.177640 26 C 6.158812 6.676638 8.310785 6.602595 4.722288 27 C 5.217985 5.990162 7.112415 5.282629 4.125630 28 C 7.352488 7.846719 9.432076 7.661891 5.971454 29 C 6.581232 7.269507 8.390756 6.553407 5.510041 30 C 7.543391 8.116183 9.476992 7.649441 6.310358 31 C 8.914995 9.452434 10.782004 8.945768 7.717238 32 H 1.096379 2.809302 2.637340 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896846 4.205598 3.037659 35 H 2.159156 4.170894 3.513942 1.090805 2.740964 36 H 2.167972 4.229353 2.679559 1.093072 3.440511 37 H 2.163952 4.700748 4.003862 1.092230 2.730223 38 H 3.220029 2.427790 2.700146 3.759547 3.739741 39 H 3.730398 3.896516 2.129708 3.573048 4.903323 40 H 5.176672 5.056832 3.427832 5.653405 6.488454 41 H 5.612640 5.724445 3.426226 5.347135 7.002659 42 H 4.941217 2.867765 3.712233 6.209789 5.539170 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810886 7.231135 7.034320 45 H 6.338840 6.761346 8.540903 6.942071 4.844964 46 H 4.567544 5.471491 6.301934 4.475494 3.721918 47 H 8.291873 8.708195 10.399956 8.656252 6.867475 48 H 7.049920 7.769065 8.674542 6.855084 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395875 4.142371 6.901443 4.112380 4.757989 22 C 6.637474 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931732 7.777551 1.464053 9.279221 9.145913 25 C 4.555271 4.141208 7.402560 5.147154 4.772820 26 C 9.119376 9.112919 2.504135 10.485825 10.482033 27 C 8.177470 7.608717 2.480616 9.467586 8.970193 28 C 10.328997 10.123769 3.773060 11.685436 11.502517 29 C 9.504392 8.787960 3.757788 10.777394 10.137611 30 C 10.511773 9.987390 4.271285 11.827914 11.355519 31 C 11.860747 11.211997 5.695518 13.161788 12.568879 32 H 2.769800 3.845163 4.308265 3.996909 4.817426 33 H 4.133941 4.468127 3.674706 5.458588 5.720901 34 H 2.955156 4.205161 4.693664 4.242411 5.208818 35 H 4.558665 3.783999 4.074852 5.578107 4.945089 36 H 3.377299 2.952940 5.332104 4.160197 3.806467 37 H 4.572871 4.587812 4.289063 5.535648 5.543292 38 H 3.977923 2.869583 4.925986 5.027861 4.181231 39 H 3.351148 1.084854 6.558332 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303273 4.634474 7.132642 3.951465 5.137388 43 H 7.549012 8.268457 2.220627 8.900425 9.533498 44 H 5.435702 4.670063 8.140783 5.901959 5.185268 45 H 9.208058 9.472201 2.734129 10.582420 10.820462 46 H 7.442716 6.680477 2.669893 8.682170 8.022867 47 H 11.245543 11.139760 4.649465 12.613174 12.519470 48 H 9.872263 8.904761 4.627747 11.087067 10.215582 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722876 8.821897 0.000000 24 C 7.996776 2.533622 9.796993 0.000000 25 C 2.085475 7.657778 5.221343 8.220964 0.000000 26 C 8.975486 3.014771 11.080918 1.403953 9.264532 27 C 8.321533 3.777363 9.792278 1.403565 8.229480 28 C 10.092219 4.397544 12.196664 2.425998 10.185460 29 C 9.513377 4.954632 11.033941 2.425622 9.250065 30 C 10.345818 5.213842 12.184908 2.807356 10.186928 31 C 11.616268 6.613816 13.459097 4.231600 11.321723 32 H 4.772646 4.222299 4.852611 5.680371 5.927182 33 H 3.264011 3.769291 6.109436 4.736191 3.892637 34 H 2.652282 4.406688 5.197036 5.998946 4.134156 35 H 6.309801 4.890730 5.710081 4.854157 6.499099 36 H 5.958636 5.810163 4.312571 6.358183 6.442500 37 H 6.869786 4.717846 5.938925 5.299189 7.528155 38 H 3.745073 5.584293 5.076468 5.663487 3.233276 39 H 4.629566 7.201733 3.375180 7.383947 4.209395 40 H 4.574246 8.514415 2.162356 10.004796 5.852256 41 H 5.586788 9.381021 2.143888 9.809198 5.274922 42 H 1.081554 6.846026 4.821673 8.337677 3.146735 43 H 7.523378 1.080755 9.788469 2.939534 8.433290 44 H 3.129727 8.504561 5.764408 8.833669 1.080923 45 H 9.005018 2.708027 11.298374 2.163430 9.504578 46 H 7.782752 4.046318 8.907659 2.146451 7.601024 47 H 10.900590 5.056251 13.175969 3.410023 11.046194 48 H 9.934452 5.899852 11.211953 3.409771 9.474765 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735350 5.166377 6.872735 6.404058 7.171917 34 H 6.956583 6.575477 8.215450 7.894661 8.640310 35 H 6.226720 4.586531 7.153573 5.775487 6.968959 36 H 7.682809 6.278817 8.727842 7.515740 8.663369 37 H 6.519634 5.389828 7.583614 6.632982 7.641423 38 H 6.927844 5.446733 7.823044 6.541513 7.662187 39 H 8.748700 7.039742 9.653299 8.129162 9.385667 40 H 11.154116 10.297140 12.400799 11.633082 12.630125 41 H 11.172548 9.499905 12.119434 10.590052 11.862575 42 H 9.256851 8.806837 10.449853 10.052400 10.822176 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877913 8.708827 10.700168 9.626700 10.592046 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496293 3.322718 0.000000 34 H 10.015303 2.573378 1.777339 0.000000 35 H 8.202849 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501377 4.733328 4.522685 1.773713 37 H 8.933017 2.490406 4.906460 4.844690 1.770885 38 H 8.846691 4.030152 2.546843 3.489039 3.451411 39 H 10.543549 4.291761 4.499011 4.655550 3.447619 40 H 13.989544 4.534223 6.139616 4.712630 6.464804 41 H 13.013341 5.791105 6.570405 6.212673 5.494456 42 H 12.137108 4.677310 3.659668 2.547464 6.692969 43 H 6.614332 5.159862 4.579375 5.161724 5.956006 44 H 11.643548 6.868879 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836677 6.879806 6.724147 46 H 4.597562 5.566275 4.771421 6.149449 3.667674 47 H 2.672229 8.948435 7.712738 9.011776 8.193167 48 H 2.672943 8.043783 6.960577 8.488085 5.961141 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083327 4.625392 2.398789 0.000000 40 H 4.981851 6.206337 6.002942 4.952652 0.000000 41 H 4.464243 6.232585 4.736020 2.502791 4.298688 42 H 6.172138 6.983529 4.554548 5.284777 4.175704 43 H 6.857748 5.700978 6.556982 8.253641 9.350876 44 H 7.131936 8.289312 3.756047 4.579038 6.635400 45 H 8.023996 6.801494 7.374101 9.220030 11.163680 46 H 5.405976 4.698917 4.639161 6.058599 9.561181 47 H 9.732453 8.534013 8.815031 10.695679 13.291427 48 H 7.733719 6.990719 6.712413 8.144526 11.997703 41 42 43 44 45 41 H 0.000000 42 H 6.054770 0.000000 43 H 10.419955 7.491927 0.000000 44 H 5.486372 4.162770 9.282232 0.000000 45 H 11.585197 9.171551 2.222065 10.192527 0.000000 46 H 8.503493 8.320230 4.795484 8.055582 4.295547 47 H 13.159177 11.216397 4.678927 11.566467 2.457333 48 H 10.562768 10.552439 6.336886 9.750810 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933907 0.0607892 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2923205735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3109. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3228 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3109. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2895 1151. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000918 -0.000004602 -0.000002178 2 9 -0.000000659 -0.000003255 -0.000002853 3 9 0.000000414 0.000002483 -0.000004179 4 8 0.000000312 0.000002199 0.000000580 5 7 -0.000000348 -0.000001600 0.000003008 6 7 -0.000000072 -0.000000333 -0.000001104 7 7 -0.000000010 0.000000218 0.000004264 8 7 -0.000000461 -0.000001734 0.000004816 9 7 0.000000698 0.000003289 0.000004573 10 6 -0.000000049 0.000000109 -0.000000593 11 6 -0.000000067 -0.000000513 -0.000002786 12 6 -0.000000387 -0.000002068 0.000001184 13 6 0.000000100 0.000000845 -0.000001840 14 6 0.000000372 0.000001711 -0.000004446 15 6 -0.000000315 -0.000001655 -0.000001938 16 6 0.000000124 -0.000000826 -0.000002786 17 6 0.000000735 0.000003094 -0.000001169 18 6 -0.000000332 -0.000001810 -0.000000323 19 6 -0.000000148 -0.000000474 -0.000003435 20 6 0.000000974 0.000003776 -0.000002266 21 6 -0.000000662 -0.000002630 0.000003247 22 6 -0.000000867 -0.000004363 -0.000000890 23 6 0.000000540 0.000001990 -0.000003462 24 6 -0.000000156 -0.000000780 0.000000644 25 6 0.000000057 0.000000300 0.000005968 26 6 -0.000000487 -0.000002223 0.000001270 27 6 0.000000331 0.000001704 0.000001138 28 6 -0.000000281 -0.000001192 0.000002312 29 6 0.000000538 0.000002769 0.000002076 30 6 0.000000315 0.000001332 0.000002712 31 6 0.000000286 0.000002374 0.000003824 32 1 -0.000000308 -0.000001892 -0.000003925 33 1 -0.000000449 -0.000002138 0.000002161 34 1 -0.000000777 -0.000003689 0.000000256 35 1 0.000000675 0.000003085 -0.000003380 36 1 0.000000599 0.000002477 -0.000005079 37 1 0.000000330 0.000001225 -0.000006042 38 1 0.000000449 0.000002240 0.000002205 39 1 0.000000870 0.000004465 -0.000000532 40 1 -0.000000357 -0.000001824 -0.000004378 41 1 0.000001144 0.000005554 -0.000002072 42 1 -0.000000929 -0.000004404 0.000002259 43 1 -0.000001205 -0.000005804 -0.000000594 44 1 0.000000253 0.000001509 0.000007020 45 1 -0.000000859 -0.000004150 0.000000960 46 1 0.000000572 0.000002811 0.000000591 47 1 -0.000000520 -0.000002297 0.000002771 48 1 0.000000937 0.000004698 0.000002412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007020 RMS 0.000002396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000045 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 45 DE= -5.00D-12 DEPred=-2.67D-12 R= 1.87D+00 Trust test= 1.87D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00261 0.00279 0.00486 0.00516 Eigenvalues --- 0.00691 0.00993 0.01311 0.01511 0.01566 Eigenvalues --- 0.01591 0.01803 0.01883 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02213 0.02236 Eigenvalues --- 0.02247 0.02259 0.02268 0.02281 0.02372 Eigenvalues --- 0.02376 0.02460 0.03079 0.03337 0.03947 Eigenvalues --- 0.04837 0.04968 0.05272 0.05502 0.05636 Eigenvalues --- 0.05681 0.05850 0.05997 0.06337 0.06576 Eigenvalues --- 0.07292 0.08322 0.08404 0.09422 0.12019 Eigenvalues --- 0.14548 0.15754 0.15898 0.15964 0.15998 Eigenvalues --- 0.16001 0.16001 0.16004 0.16008 0.16012 Eigenvalues --- 0.16020 0.16083 0.16180 0.16381 0.17188 Eigenvalues --- 0.18064 0.19148 0.20039 0.21047 0.22022 Eigenvalues --- 0.22441 0.22909 0.23451 0.23835 0.24136 Eigenvalues --- 0.24277 0.24504 0.24741 0.24964 0.24971 Eigenvalues --- 0.25109 0.25588 0.26108 0.26586 0.26963 Eigenvalues --- 0.27829 0.28294 0.29836 0.31454 0.32245 Eigenvalues --- 0.32974 0.33514 0.34011 0.34061 0.34406 Eigenvalues --- 0.34452 0.34520 0.34586 0.34912 0.35354 Eigenvalues --- 0.35372 0.35418 0.35469 0.35508 0.35582 Eigenvalues --- 0.35682 0.35856 0.35965 0.36581 0.36725 Eigenvalues --- 0.37714 0.40906 0.41466 0.42009 0.42307 Eigenvalues --- 0.43194 0.43429 0.44975 0.45472 0.46143 Eigenvalues --- 0.46335 0.46735 0.47055 0.47400 0.47472 Eigenvalues --- 0.47998 0.48888 0.50833 0.51131 0.51307 Eigenvalues --- 0.52417 0.53029 0.54406 0.55461 0.59591 Eigenvalues --- 0.63417 0.64176 1.22501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.14647517D-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= 1.00966954D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 0.00000 0.00000 -0.00000 -0.00000 1.86573 A3 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A4 1.91125 0.00000 0.00000 0.00000 0.00000 1.91125 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95266 -0.00000 0.00000 -0.00000 -0.00000 1.95266 A7 1.77915 -0.00000 0.00000 -0.00000 -0.00000 1.77915 A8 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A9 1.86424 0.00000 0.00000 0.00000 0.00000 1.86424 A10 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A11 1.93394 -0.00000 0.00000 -0.00000 -0.00000 1.93393 A12 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A14 1.92981 -0.00000 0.00000 0.00000 0.00000 1.92981 A15 1.93646 0.00000 0.00000 0.00000 0.00000 1.93646 A16 1.95676 -0.00000 0.00000 0.00000 0.00000 1.95676 A17 1.84973 0.00000 0.00000 -0.00000 -0.00000 1.84973 A18 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A19 1.90995 -0.00000 0.00000 -0.00000 -0.00000 1.90995 A20 1.87927 -0.00000 0.00000 -0.00000 -0.00000 1.87927 A21 1.93353 -0.00000 0.00000 -0.00000 -0.00000 1.93353 A22 1.90104 0.00000 0.00000 0.00000 0.00000 1.90104 A23 1.87626 0.00000 0.00000 -0.00000 -0.00000 1.87626 A24 1.89497 0.00000 0.00000 0.00000 0.00000 1.89497 A25 1.95703 0.00000 0.00000 0.00000 0.00000 1.95703 A26 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A27 2.14224 -0.00000 0.00000 -0.00000 -0.00000 2.14224 A28 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A29 2.02935 0.00000 0.00000 0.00000 0.00000 2.02935 A30 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A31 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A32 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A33 1.89578 -0.00000 0.00000 -0.00000 -0.00000 1.89578 A34 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A35 1.89107 -0.00000 0.00000 -0.00000 -0.00000 1.89107 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11174 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A38 2.18477 0.00000 0.00000 -0.00000 -0.00000 2.18477 A39 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A40 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A41 2.16077 -0.00000 0.00000 -0.00000 -0.00000 2.16077 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 A44 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A47 2.20260 0.00000 0.00000 0.00000 0.00000 2.20260 A48 2.04606 -0.00000 0.00000 -0.00000 -0.00000 2.04606 A49 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A53 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A54 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A55 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A56 2.21480 0.00000 0.00000 0.00000 0.00000 2.21480 A57 1.92848 0.00000 0.00000 -0.00000 -0.00000 1.92848 A58 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0.00000 0.00000 0.00000 3.14098 D120 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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 0.000005 0.000004 NO Predicted change in Energy=-2.242503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472897 2.591663 2 9 0 -3.556752 -1.012205 1.734254 3 9 0 -6.955568 -0.992643 -1.493795 4 8 0 -0.810248 0.377284 -1.214069 5 7 0 -2.235621 1.998447 0.849179 6 7 0 1.595689 -1.030316 0.201464 7 7 0 -2.017953 2.782755 -0.241233 8 7 0 -3.912016 3.418883 0.836701 9 7 0 8.778250 0.623466 -1.724932 10 6 0 -1.520869 -0.153327 -0.117485 11 6 0 -0.845205 -1.510787 0.243362 12 6 0 -1.409799 0.829737 1.070456 13 6 0 -2.986927 -0.390481 -0.483529 14 6 0 -0.756611 -2.417713 -0.979194 15 6 0 0.511451 -1.321220 0.856836 16 6 0 -3.938724 -0.807456 0.446722 17 6 0 -3.444479 -0.186693 -1.787141 18 6 0 2.682266 -0.902062 1.038021 19 6 0 -5.273558 -1.016217 0.142530 20 6 0 -4.773422 -0.384852 -2.146438 21 6 0 -3.372121 2.383633 1.460538 22 6 0 2.406595 -1.104598 2.371478 23 6 0 -5.667465 -0.797248 -1.169841 24 6 0 3.989624 -0.576474 0.465084 25 6 0 -3.052097 3.614792 -0.192046 26 6 0 5.137300 -0.464390 1.265935 27 6 0 4.112199 -0.369042 -0.917646 28 6 0 6.366367 -0.156426 0.710285 29 6 0 5.337375 -0.060806 -1.484608 30 6 0 6.477969 0.048459 -0.674588 31 6 0 7.741156 0.364457 -1.251626 32 1 0 -1.489420 -1.977497 0.997825 33 1 0 -0.366614 1.145281 1.165272 34 1 0 -1.728063 0.376281 2.010276 35 1 0 -0.107645 -1.970308 -1.733201 36 1 0 -1.745553 -2.573575 -1.417951 37 1 0 -0.345411 -3.391302 -0.703504 38 1 0 -1.053968 1.317885 -1.280982 39 1 0 -2.721840 0.130884 -2.531348 40 1 0 -5.976835 -1.334801 0.901659 41 1 0 -5.117813 -0.224572 -3.161368 42 1 0 -3.750058 1.889220 2.345116 43 1 0 3.078933 -1.066118 3.216766 44 1 0 -3.177407 4.395984 -0.928545 45 1 0 5.071038 -0.621844 2.338293 46 1 0 3.225986 -0.453637 -1.537171 47 1 0 7.247358 -0.072888 1.337911 48 1 0 5.422592 0.097769 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414894 0.000000 3 F 8.734406 4.687497 0.000000 4 O 4.509946 4.262227 6.302373 0.000000 5 N 4.898724 3.404816 6.059211 2.986110 0.000000 6 N 2.573896 5.375631 8.717758 3.126276 4.926649 7 N 5.813324 4.546666 6.340551 2.862037 1.360704 8 N 6.981350 4.535015 5.844312 4.803952 2.197292 9 N 9.353522 12.914862 15.818289 9.605252 11.393945 10 C 3.772980 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134299 6.373595 2.385401 3.822956 12 C 3.504115 2.905648 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836820 14 C 3.988998 4.144761 6.381434 2.805361 5.003288 15 C 1.757641 4.173203 7.835164 2.986713 4.308904 16 C 5.198378 1.358515 3.591831 3.734862 3.306904 17 C 6.198209 3.618604 3.614326 2.754207 3.631302 18 C 2.544640 6.278711 9.965246 4.348136 5.712638 19 C 6.517989 2.341159 2.346757 4.868608 4.337812 20 C 7.357733 4.115049 2.357353 4.142091 4.592849 21 C 5.756746 3.411851 5.741812 4.212144 1.346759 22 C 1.711739 5.998007 10.129311 5.039861 5.787612 23 C 7.468802 3.596538 1.342510 4.997404 4.865172 24 C 3.977970 7.664753 11.126888 5.173778 6.747698 25 C 6.934396 5.037302 6.177385 4.068400 2.088864 26 C 4.693328 8.723873 12.415015 6.498627 7.784549 27 C 4.984116 8.139965 11.100283 4.987519 7.001535 28 C 6.068092 10.012450 13.528901 7.449280 8.868876 29 C 6.297498 9.506404 12.328213 6.169147 8.187634 30 C 6.767432 10.374157 13.498700 7.315549 9.058199 31 C 8.187175 11.766622 14.761235 8.551496 10.325666 32 H 2.794236 2.397494 6.087436 3.301325 4.048091 33 H 3.183581 3.893003 7.419951 2.539271 2.078700 34 H 3.145767 2.312615 6.440440 3.352430 2.058442 35 H 4.436957 4.983728 6.921502 2.504862 5.191145 36 H 4.849107 3.956603 5.445122 3.102246 5.126736 37 H 3.967021 4.681397 7.076178 3.831317 5.918878 38 H 5.102782 4.559045 6.341349 0.973965 2.529239 39 H 6.392780 4.494340 4.501476 2.334549 3.892577 40 H 6.936780 2.579551 2.610209 5.839620 5.010985 41 H 8.311509 5.198500 2.597706 4.765430 5.416025 42 H 5.622344 2.971328 5.772146 4.857596 2.131497 43 H 2.445900 6.799490 11.085395 6.069715 6.575828 44 H 7.890267 6.040109 6.605400 4.672785 3.129768 45 H 4.411811 8.657713 12.627812 6.943130 7.903838 46 H 4.921289 7.551143 10.195904 4.133522 6.444884 47 H 6.764165 10.852105 14.511637 8.464057 9.718857 48 H 7.126625 10.012742 12.471294 6.381494 8.593403 6 7 8 9 10 6 N 0.000000 7 N 5.271992 0.000000 8 N 7.108707 2.270259 0.000000 9 N 7.618083 11.109541 13.244590 0.000000 10 C 3.253271 2.980433 4.403264 10.452710 0.000000 11 C 2.488086 4.477127 5.836011 10.051871 1.558663 12 C 3.639767 2.429950 3.608241 10.566602 1.545948 13 C 4.677496 3.326717 4.136430 11.873860 1.529560 14 C 2.975255 5.401892 6.878947 10.035860 2.540488 15 C 1.299888 4.944315 6.483521 8.876221 2.538425 16 C 5.544325 4.129437 4.244377 12.980179 2.567534 17 C 5.483570 3.639015 4.483672 12.249707 2.547378 18 C 1.377290 6.107899 7.886422 6.864559 4.422912 19 C 6.869514 5.017811 4.691032 14.269873 3.859386 20 C 6.818713 4.610439 4.910147 13.595668 3.840489 21 C 6.157877 2.211129 1.323783 12.683727 3.514748 22 C 2.317768 6.443167 7.921001 7.769477 4.746033 23 C 7.395147 5.195928 4.988344 14.526020 4.326239 24 C 2.450795 6.919125 8.862105 5.400645 5.557336 25 C 6.582841 1.328216 1.355050 12.298573 4.068038 26 C 3.741173 8.000821 9.856681 4.835828 6.807483 27 C 2.832404 6.926046 9.045116 4.838266 5.693702 28 C 4.876674 8.935378 10.883196 3.515067 7.930555 29 C 4.216990 7.983274 10.151253 3.516476 6.993790 30 C 5.076207 8.935595 11.027037 2.593290 8.020754 31 C 6.467119 10.104913 12.226489 1.169046 9.345560 32 H 3.324040 4.947182 5.917419 10.936337 2.138342 33 H 3.084280 2.717811 4.224583 9.604900 2.159665 34 H 4.037033 3.308238 3.924838 11.153272 2.202449 35 H 2.743695 5.335434 7.079620 9.256720 2.812323 36 H 4.020951 5.490823 6.759184 11.002988 2.756682 37 H 3.187646 6.413273 7.840378 10.020123 3.494225 38 H 3.838278 2.038674 4.131248 9.866703 1.932921 39 H 5.240010 3.573864 4.855019 11.538848 2.711059 40 H 7.610919 5.825222 5.183166 15.114441 4.721246 41 H 7.551753 5.213477 5.541955 13.995824 4.712569 42 H 6.457240 3.238486 2.154394 13.233515 3.899447 43 H 3.360556 7.262907 8.640215 7.730283 5.754008 44 H 7.314650 2.102199 2.147200 12.562001 4.908988 45 H 4.100114 8.276415 9.963810 5.639505 7.050078 46 H 2.452199 6.297030 8.460659 5.658890 4.963701 47 H 5.843761 9.823155 11.703645 3.494216 8.888558 48 H 4.849093 8.241515 10.472139 3.496450 7.363035 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054450 0.000000 15 C 1.500934 2.891963 3.860246 2.486219 0.000000 16 C 3.178976 3.076508 1.394687 3.840834 4.498466 17 C 3.554207 3.652247 1.396526 3.585367 4.891538 18 C 3.666754 4.443555 5.892078 4.265235 2.218324 19 C 4.457025 4.381464 2.451974 4.860583 5.836916 20 C 4.733895 4.810156 2.440668 4.650780 6.150311 21 C 4.799305 2.533271 3.409323 5.987162 5.401159 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174818 6.523877 24 C 4.929267 5.612279 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016394 6.502306 6.177641 26 C 6.158812 6.676636 8.310785 6.602595 4.722288 27 C 5.217986 5.990165 7.112419 5.282627 4.125630 28 C 7.352488 7.846718 9.432077 7.661891 5.971454 29 C 6.581233 7.269510 8.390760 6.553405 5.510041 30 C 7.543391 8.116184 9.476994 7.649440 6.310358 31 C 8.914995 9.452435 10.782007 8.945767 7.717238 32 H 1.096379 2.809303 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176813 2.636240 34 H 2.731748 1.090952 2.896848 4.205598 3.037656 35 H 2.159156 4.170893 3.513943 1.090805 2.740965 36 H 2.167972 4.229354 2.679562 1.093072 3.440511 37 H 2.163952 4.700748 4.003864 1.092230 2.730222 38 H 3.220029 2.427790 2.700143 3.759547 3.739743 39 H 3.730396 3.896516 2.129708 3.573046 4.903322 40 H 5.176673 5.056830 3.427833 5.653410 6.488454 41 H 5.612639 5.724445 3.426226 5.347133 7.002658 42 H 4.941214 2.867765 3.712229 6.209786 5.539166 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457745 4.454050 4.810881 7.231134 7.034322 45 H 6.338840 6.761342 8.540902 6.942072 4.844964 46 H 4.567544 5.471496 6.301939 4.475491 3.721918 47 H 8.291874 8.708193 10.399956 8.656252 6.867475 48 H 7.049920 7.769069 8.674547 6.855081 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395866 4.142370 6.901443 4.112370 4.757986 22 C 6.637473 7.236831 1.376635 7.997548 8.513650 23 C 2.366839 2.386526 8.637341 1.387598 1.386768 24 C 7.931733 7.777553 1.464053 9.279222 9.145914 25 C 4.555261 4.141205 7.402564 5.147142 4.772815 26 C 9.119375 9.112919 2.504135 10.485824 10.482033 27 C 8.177472 7.608721 2.480616 9.467589 8.970197 28 C 10.328997 10.123771 3.773060 11.685437 11.502519 29 C 9.504395 8.787965 3.757788 10.777397 10.137615 30 C 10.511774 9.987394 4.271285 11.827916 11.355523 31 C 11.860748 11.212001 5.695518 13.161790 12.568883 32 H 2.769801 3.845161 4.308264 3.996910 4.817424 33 H 4.133940 4.468126 3.674708 5.458588 5.720899 34 H 2.955157 4.205163 4.693660 4.242413 5.208820 35 H 4.558668 3.783999 4.074853 5.578110 4.945090 36 H 3.377304 2.952940 5.332104 4.160202 3.806467 37 H 4.572875 4.587811 4.289062 5.535652 5.543292 38 H 3.977920 2.869580 4.925991 5.027858 4.181227 39 H 3.351147 1.084853 6.558333 3.869978 2.150146 40 H 2.153824 3.867896 8.670979 1.082761 3.411965 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303264 4.634473 7.132640 3.951456 5.137386 43 H 7.549010 8.268456 2.220627 8.900423 9.533497 44 H 5.435692 4.670059 8.140789 5.901947 5.185260 45 H 9.208056 9.472200 2.734129 10.582418 10.820461 46 H 7.442720 6.680482 2.669893 8.682174 8.022872 47 H 11.245542 11.139760 4.649465 12.613173 12.519471 48 H 9.872267 8.904767 4.627747 11.087071 10.215588 21 22 23 24 25 21 C 0.000000 22 C 6.811103 0.000000 23 C 4.722870 8.821896 0.000000 24 C 7.996778 2.533622 9.796994 0.000000 25 C 2.085474 7.657782 5.221334 8.220972 0.000000 26 C 8.975486 3.014771 11.080918 1.403953 9.264537 27 C 8.321539 3.777363 9.792282 1.403565 8.229493 28 C 10.092221 4.397543 12.196665 2.425998 10.185467 29 C 9.513385 4.954632 11.033945 2.425622 9.250080 30 C 10.345824 5.213842 12.184911 2.807356 10.186939 31 C 11.616274 6.613815 13.459100 4.231600 11.321736 32 H 4.772643 4.222299 4.852610 5.680370 5.927179 33 H 3.264011 3.769294 6.109435 4.736192 3.892636 34 H 2.652282 4.406684 5.197038 5.998942 4.134155 35 H 6.309800 4.890731 5.710083 4.854157 6.499100 36 H 5.958635 5.810163 4.312574 6.358183 6.442498 37 H 6.869784 4.717845 5.938927 5.299187 7.528154 38 H 3.745074 5.584298 5.076464 5.663494 3.233277 39 H 4.629567 7.201733 3.375180 7.383949 4.209396 40 H 4.574235 8.514414 2.162356 10.004797 5.852243 41 H 5.586787 9.381021 2.143888 9.809200 5.274919 42 H 1.081554 6.846022 4.821668 8.337677 3.146734 43 H 7.523378 1.080755 9.788467 2.939534 8.433294 44 H 3.129726 8.504565 5.764397 8.833679 1.080923 45 H 9.005014 2.708027 11.298372 2.163430 9.504579 46 H 7.782761 4.046318 8.907664 2.146451 7.601040 47 H 10.900590 5.056251 13.175969 3.410023 11.046199 48 H 9.934463 5.899852 11.211958 3.409771 9.474783 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134679 8.069223 7.512743 8.389323 33 H 5.735350 5.166380 6.872734 6.404061 7.171918 34 H 6.956577 6.575476 8.215445 7.894661 8.640307 35 H 6.226721 4.586530 7.153574 5.775486 6.968959 36 H 7.682810 6.278815 8.727843 7.515738 8.663369 37 H 6.519633 5.389823 7.583613 6.632977 7.641420 38 H 6.927849 5.446744 7.823050 6.541523 7.662195 39 H 8.748702 7.039747 9.653301 8.129167 9.385671 40 H 11.154116 10.297143 12.400799 11.633085 12.630126 41 H 11.172549 9.499909 12.119436 10.590057 11.862579 42 H 9.256848 8.806841 10.449851 10.052404 10.822179 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877921 8.708843 10.700178 9.626718 10.592061 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496294 3.322722 0.000000 34 H 10.015301 2.573379 1.777340 0.000000 35 H 8.202848 3.060696 4.263227 4.705938 0.000000 36 H 9.932641 2.501376 4.733329 4.522687 1.773713 37 H 8.933014 2.490406 4.906461 4.844689 1.770885 38 H 8.846700 4.030152 2.546842 3.489040 3.451412 39 H 10.543554 4.291759 4.499010 4.655551 3.447617 40 H 13.989546 4.534225 6.139615 4.712632 6.464809 41 H 13.013345 5.791103 6.570404 6.212675 5.494456 42 H 12.137111 4.677305 3.659669 2.547463 6.692967 43 H 6.614332 5.159861 4.579378 5.161719 5.956006 44 H 11.643565 6.868877 4.780345 5.186066 7.113409 45 H 4.581467 6.831856 5.836674 6.879798 6.724149 46 H 4.597561 5.566275 4.771426 6.149450 3.667672 47 H 2.672229 8.948435 7.712736 9.011770 8.193168 48 H 2.672943 8.043782 6.960582 8.488086 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771866 0.000000 38 H 3.954808 4.797080 0.000000 39 H 3.083324 4.625389 2.398787 0.000000 40 H 4.981857 6.206342 6.002939 4.952652 0.000000 41 H 4.464242 6.232584 4.736017 2.502791 4.298688 42 H 6.172135 6.983526 4.554548 5.284778 4.175693 43 H 6.857747 5.700976 6.556987 8.253641 9.350874 44 H 7.131934 8.289311 3.756048 4.579039 6.635385 45 H 8.023997 6.801496 7.374104 9.220030 11.163678 46 H 5.405974 4.698910 4.639174 6.058605 9.561185 47 H 9.732454 8.534013 8.815036 10.695681 13.291426 48 H 7.733717 6.990713 6.712425 8.144533 11.997707 41 42 43 44 45 41 H 0.000000 42 H 6.054770 0.000000 43 H 10.419954 7.491924 0.000000 44 H 5.486366 4.162769 9.282238 0.000000 45 H 11.585197 9.171545 2.222065 10.192530 0.000000 46 H 8.503498 8.320236 4.795484 8.055600 4.295547 47 H 13.159178 11.216394 4.678927 11.566476 2.457333 48 H 10.562775 10.552446 6.336886 9.750832 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933913 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2926097970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2262 2047. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000970 -0.000004819 -0.000002141 2 9 -0.000000623 -0.000003265 -0.000002995 3 9 0.000000708 0.000002527 -0.000004136 4 8 0.000000539 0.000002096 0.000000609 5 7 -0.000000409 -0.000001652 0.000003023 6 7 -0.000000093 -0.000000415 -0.000001001 7 7 0.000000025 0.000000479 0.000004737 8 7 -0.000000363 -0.000001566 0.000005091 9 7 0.000000518 0.000003258 0.000004654 10 6 0.000000114 0.000000176 -0.000000637 11 6 -0.000000031 -0.000000483 -0.000002828 12 6 -0.000000453 -0.000001956 0.000001211 13 6 0.000000246 0.000000691 -0.000001360 14 6 0.000000437 0.000001724 -0.000004417 15 6 -0.000000247 -0.000001498 -0.000002032 16 6 -0.000000431 -0.000001040 -0.000002638 17 6 0.000000595 0.000003135 -0.000001590 18 6 -0.000000394 -0.000001898 -0.000000499 19 6 0.000000025 -0.000000368 -0.000003700 20 6 0.000000598 0.000003690 -0.000002240 21 6 -0.000000539 -0.000002877 0.000003301 22 6 -0.000000903 -0.000004200 -0.000000872 23 6 0.000000402 0.000001912 -0.000003172 24 6 -0.000000197 -0.000000806 0.000000659 25 6 -0.000000051 0.000000178 0.000005285 26 6 -0.000000445 -0.000002206 0.000001311 27 6 0.000000346 0.000001720 0.000001020 28 6 -0.000000266 -0.000001171 0.000002277 29 6 0.000000551 0.000002758 0.000002126 30 6 0.000000177 0.000001320 0.000002714 31 6 0.000000609 0.000002422 0.000003687 32 1 -0.000000371 -0.000001874 -0.000003898 33 1 -0.000000501 -0.000002180 0.000002150 34 1 -0.000000755 -0.000003738 0.000000266 35 1 0.000000679 0.000003098 -0.000003384 36 1 0.000000540 0.000002487 -0.000005090 37 1 0.000000324 0.000001222 -0.000006043 38 1 0.000000432 0.000002254 0.000002223 39 1 0.000000986 0.000004497 -0.000000603 40 1 -0.000000260 -0.000001780 -0.000004466 41 1 0.000001175 0.000005569 -0.000002101 42 1 -0.000000922 -0.000004334 0.000002239 43 1 -0.000001150 -0.000005776 -0.000000526 44 1 0.000000213 0.000001637 0.000006957 45 1 -0.000000875 -0.000004165 0.000001012 46 1 0.000000564 0.000002812 0.000000609 47 1 -0.000000493 -0.000002300 0.000002789 48 1 0.000000937 0.000004705 0.000002419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006957 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000046 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 46 DE= 2.09D-11 DEPred=-2.24D-12 R=-9.33D+00 Trust test=-9.33D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 0 Eigenvalues --- 0.00102 0.00260 0.00281 0.00486 0.00517 Eigenvalues --- 0.00692 0.00993 0.01311 0.01509 0.01567 Eigenvalues --- 0.01591 0.01803 0.01883 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02212 0.02236 Eigenvalues --- 0.02248 0.02259 0.02268 0.02281 0.02370 Eigenvalues --- 0.02376 0.02460 0.03090 0.03334 0.03946 Eigenvalues --- 0.04836 0.04969 0.05273 0.05502 0.05636 Eigenvalues --- 0.05681 0.05847 0.05995 0.06327 0.06576 Eigenvalues --- 0.07279 0.08324 0.08404 0.09420 0.12022 Eigenvalues --- 0.14549 0.15746 0.15897 0.15963 0.15998 Eigenvalues --- 0.16001 0.16001 0.16004 0.16008 0.16013 Eigenvalues --- 0.16021 0.16083 0.16177 0.16370 0.17194 Eigenvalues --- 0.18042 0.19141 0.20105 0.21028 0.22020 Eigenvalues --- 0.22446 0.22900 0.23445 0.23836 0.24126 Eigenvalues --- 0.24275 0.24507 0.24741 0.24964 0.24971 Eigenvalues --- 0.25110 0.25582 0.26108 0.26591 0.26918 Eigenvalues --- 0.27830 0.28296 0.29837 0.31455 0.32233 Eigenvalues --- 0.32958 0.33518 0.34012 0.34045 0.34407 Eigenvalues --- 0.34454 0.34520 0.34585 0.34910 0.35355 Eigenvalues --- 0.35372 0.35420 0.35470 0.35507 0.35582 Eigenvalues --- 0.35685 0.35855 0.35967 0.36581 0.36715 Eigenvalues --- 0.37715 0.40911 0.41466 0.42015 0.42307 Eigenvalues --- 0.43204 0.43437 0.44980 0.45469 0.46139 Eigenvalues --- 0.46341 0.46736 0.47055 0.47395 0.47468 Eigenvalues --- 0.47990 0.48890 0.50835 0.51108 0.51307 Eigenvalues --- 0.52413 0.53029 0.54405 0.55436 0.59610 Eigenvalues --- 0.63423 0.64156 1.22511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.05905562D-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= 1.01983874D-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 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 -0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.110097D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472900 2.591665 2 9 0 -3.556753 -1.012212 1.734253 3 9 0 -6.955567 -0.992646 -1.493798 4 8 0 -0.810245 0.377281 -1.214066 5 7 0 -2.235619 1.998448 0.849178 6 7 0 1.595688 -1.030318 0.201466 7 7 0 -2.017945 2.782756 -0.241232 8 7 0 -3.912009 3.418890 0.836696 9 7 0 8.778246 0.623472 -1.724935 10 6 0 -1.520870 -0.153328 -0.117483 11 6 0 -0.845206 -1.510789 0.243365 12 6 0 -1.409801 0.829736 1.070458 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756613 -2.417716 -0.979190 15 6 0 0.511450 -1.321222 0.856839 16 6 0 -3.938724 -0.807460 0.446721 17 6 0 -3.444478 -0.186693 -1.787141 18 6 0 2.682265 -0.902063 1.038022 19 6 0 -5.273558 -1.016222 0.142527 20 6 0 -4.773421 -0.384852 -2.146439 21 6 0 -3.372119 2.383638 1.460535 22 6 0 2.406595 -1.104598 2.371480 23 6 0 -5.667465 -0.797250 -1.169843 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052088 3.614795 -0.192050 26 6 0 5.137300 -0.464394 1.265933 27 6 0 4.112195 -0.369036 -0.917646 28 6 0 6.366366 -0.156429 0.710282 29 6 0 5.337371 -0.060799 -1.484608 30 6 0 6.477966 0.048462 -0.674589 31 6 0 7.741153 0.364462 -1.251629 32 1 0 -1.489421 -1.977498 0.997829 33 1 0 -0.366615 1.145277 1.165277 34 1 0 -1.728068 0.376281 2.010277 35 1 0 -0.107646 -1.970312 -1.733198 36 1 0 -1.745555 -2.573577 -1.417946 37 1 0 -0.345413 -3.391305 -0.703499 38 1 0 -1.053964 1.317883 -1.280979 39 1 0 -2.721839 0.130886 -2.531347 40 1 0 -5.976835 -1.334807 0.901656 41 1 0 -5.117812 -0.224571 -3.161369 42 1 0 -3.750059 1.889228 2.345113 43 1 0 3.078934 -1.066116 3.216767 44 1 0 -3.177393 4.395988 -0.928549 45 1 0 5.071040 -0.621853 2.338291 46 1 0 3.225981 -0.453627 -1.537169 47 1 0 7.247358 -0.072894 1.337908 48 1 0 5.422586 0.097781 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414897 0.000000 3 F 8.734409 4.687497 0.000000 4 O 4.509945 4.262227 6.302375 0.000000 5 N 4.898727 3.404824 6.059215 2.986109 0.000000 6 N 2.573896 5.375631 8.717757 3.126273 4.926648 7 N 5.813324 4.546675 6.340559 2.862037 1.360704 8 N 6.981354 4.535028 5.844322 4.803951 2.197292 9 N 9.353522 12.914861 15.818284 9.605247 11.393939 10 C 3.772982 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134296 6.373595 2.385400 3.822957 12 C 3.504117 2.905650 6.375893 2.404835 1.448043 13 C 4.958773 2.372721 4.139244 2.420969 2.836823 14 C 3.988997 4.144756 6.381432 2.805361 5.003288 15 C 1.757641 4.173202 7.835164 2.986710 4.308904 16 C 5.198380 1.358515 3.591830 3.734864 3.306910 17 C 6.198211 3.618604 3.614326 2.754208 3.631303 18 C 2.544640 6.278712 9.965246 4.348132 5.712636 19 C 6.517991 2.341159 2.346757 4.868609 4.337818 20 C 7.357736 4.115049 2.357353 4.142093 4.592852 21 C 5.756751 3.411863 5.741818 4.212144 1.346759 22 C 1.711739 5.998009 10.129312 5.039858 5.787611 23 C 7.468805 3.596538 1.342510 4.997405 4.865176 24 C 3.977970 7.664754 11.126886 5.173773 6.747695 25 C 6.934398 5.037313 6.177395 4.068399 2.088865 26 C 4.693328 8.723874 12.415015 6.498623 7.784549 27 C 4.984116 8.139964 11.100279 4.987512 7.001528 28 C 6.068092 10.012451 13.528899 7.449276 8.868874 29 C 6.297498 9.506403 12.328209 6.169140 8.187626 30 C 6.767432 10.374157 13.498696 7.315544 9.058194 31 C 8.187175 11.766622 14.761231 8.551490 10.325661 32 H 2.794237 2.397490 6.087436 3.301325 4.048093 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145773 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983724 6.921499 2.504862 5.191145 36 H 4.849107 3.956597 5.445118 3.102247 5.126737 37 H 3.967021 4.681391 7.076176 3.831317 5.918879 38 H 5.102780 4.559048 6.341352 0.973965 2.529238 39 H 6.392782 4.494340 4.501476 2.334551 3.892576 40 H 6.936783 2.579551 2.610208 5.839621 5.010992 41 H 8.311512 5.198500 2.597706 4.765432 5.416026 42 H 5.622352 2.971341 5.772149 4.857596 2.131497 43 H 2.445901 6.799492 11.085397 6.069711 6.575827 44 H 7.890269 6.040120 6.605413 4.672784 3.129768 45 H 4.411811 8.657717 12.627813 6.943128 7.903841 46 H 4.921289 7.551139 10.195898 4.133513 6.444874 47 H 6.764165 10.852107 14.511636 8.464054 9.718857 48 H 7.126625 10.012739 12.471288 6.381486 8.593393 6 7 8 9 10 6 N 0.000000 7 N 5.271988 0.000000 8 N 7.108705 2.270258 0.000000 9 N 7.618083 11.109529 13.244579 0.000000 10 C 3.253270 2.980434 4.403266 10.452708 0.000000 11 C 2.488086 4.477128 5.836013 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566601 1.545948 13 C 4.677495 3.326722 4.136435 11.873857 1.529561 14 C 2.975255 5.401893 6.878949 10.035860 2.540488 15 C 1.299888 4.944313 6.483522 8.876222 2.538425 16 C 5.544324 4.129445 4.244388 12.980177 2.567535 17 C 5.483569 3.639019 4.483675 12.249703 2.547379 18 C 1.377290 6.107894 7.886420 6.864559 4.422911 19 C 6.869513 5.017820 4.691045 14.269871 3.859386 20 C 6.818712 4.610445 4.910151 13.595664 3.840489 21 C 6.157877 2.211129 1.323783 12.683721 3.514749 22 C 2.317768 6.443162 7.921001 7.769477 4.746033 23 C 7.395146 5.195936 4.988353 14.526016 4.326239 24 C 2.450795 6.919117 8.862100 5.400645 5.557334 25 C 6.582837 1.328216 1.355050 12.298559 4.068039 26 C 3.741173 8.000816 9.856679 4.835828 6.807483 27 C 2.832404 6.926034 9.045106 4.838266 5.693699 28 C 4.876674 8.935371 10.883192 3.515067 7.930554 29 C 4.216990 7.983261 10.151242 3.516476 6.993787 30 C 5.076207 8.935585 11.027028 2.593290 8.020752 31 C 6.467120 10.104902 12.226479 1.169046 9.345558 32 H 3.324040 4.947184 5.917423 10.936338 2.138342 33 H 3.084279 2.717811 4.224582 9.604899 2.159665 34 H 4.037037 3.308239 3.924839 11.153275 2.202448 35 H 2.743694 5.335434 7.079620 9.256720 2.812323 36 H 4.020951 5.490825 6.759186 11.002988 2.756681 37 H 3.187647 6.413274 7.840380 10.020126 3.494225 38 H 3.838274 2.038673 4.131247 9.866694 1.932921 39 H 5.240009 3.573865 4.855017 11.538843 2.711059 40 H 7.610918 5.825232 5.183181 15.114438 4.721246 41 H 7.551753 5.213481 5.541958 13.995819 4.712570 42 H 6.457242 3.238486 2.154394 13.233513 3.899449 43 H 3.360556 7.262902 8.640213 7.730283 5.754007 44 H 7.314645 2.102199 2.147201 12.561983 4.908989 45 H 4.100114 8.276413 9.963812 5.639505 7.050079 46 H 2.452199 6.297015 8.460646 5.658890 4.963696 47 H 5.843761 9.823150 11.703642 3.494216 8.888558 48 H 4.849093 8.241499 10.472124 3.496450 7.363030 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054448 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178974 3.076510 1.394687 3.840831 4.498466 17 C 3.554208 3.652247 1.396527 3.585368 4.891539 18 C 3.666754 4.443555 5.892077 4.265236 2.218324 19 C 4.457024 4.381465 2.451974 4.860579 5.836916 20 C 4.733896 4.810156 2.440669 4.650780 6.150312 21 C 4.799307 2.533271 3.409326 5.987164 5.401161 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078754 2.796743 5.174816 6.523877 24 C 4.929267 5.612279 7.043203 5.291772 3.578521 25 C 5.597457 3.470964 4.016399 6.502306 6.177640 26 C 6.158812 6.676639 8.310785 6.602595 4.722288 27 C 5.217985 5.990162 7.112415 5.282629 4.125630 28 C 7.352488 7.846720 9.432076 7.661891 5.971454 29 C 6.581232 7.269507 8.390756 6.553407 5.510041 30 C 7.543391 8.116184 9.476992 7.649441 6.310358 31 C 8.914995 9.452434 10.782004 8.945768 7.717238 32 H 1.096379 2.809302 2.637340 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896846 4.205598 3.037660 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679559 1.093072 3.440511 37 H 2.163952 4.700748 4.003862 1.092230 2.730222 38 H 3.220029 2.427790 2.700146 3.759547 3.739741 39 H 3.730398 3.896516 2.129708 3.573048 4.903323 40 H 5.176672 5.056832 3.427832 5.653405 6.488454 41 H 5.612640 5.724445 3.426226 5.347135 7.002659 42 H 4.941217 2.867765 3.712232 6.209789 5.539170 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810886 7.231134 7.034320 45 H 6.338840 6.761347 8.540903 6.942070 4.844964 46 H 4.567544 5.471491 6.301934 4.475494 3.721918 47 H 8.291873 8.708196 10.399956 8.656251 6.867475 48 H 7.049920 7.769065 8.674542 6.855084 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395875 4.142371 6.901443 4.112379 4.757988 22 C 6.637474 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931732 7.777551 1.464053 9.279221 9.145913 25 C 4.555271 4.141208 7.402560 5.147154 4.772820 26 C 9.119376 9.112919 2.504135 10.485825 10.482033 27 C 8.177470 7.608717 2.480616 9.467586 8.970193 28 C 10.328998 10.123769 3.773060 11.685437 11.502517 29 C 9.504392 8.787960 3.757788 10.777394 10.137611 30 C 10.511773 9.987390 4.271285 11.827914 11.355519 31 C 11.860747 11.211997 5.695518 13.161788 12.568879 32 H 2.769800 3.845164 4.308265 3.996909 4.817426 33 H 4.133941 4.468127 3.674706 5.458588 5.720901 34 H 2.955156 4.205161 4.693664 4.242411 5.208818 35 H 4.558665 3.783999 4.074852 5.578107 4.945089 36 H 3.377298 2.952940 5.332104 4.160197 3.806467 37 H 4.572871 4.587812 4.289063 5.535648 5.543292 38 H 3.977923 2.869583 4.925986 5.027861 4.181231 39 H 3.351148 1.084854 6.558332 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303272 4.634474 7.132643 3.951464 5.137387 43 H 7.549012 8.268457 2.220627 8.900425 9.533498 44 H 5.435702 4.670063 8.140783 5.901959 5.185268 45 H 9.208058 9.472201 2.734129 10.582420 10.820462 46 H 7.442716 6.680477 2.669893 8.682169 8.022867 47 H 11.245543 11.139760 4.649465 12.613174 12.519470 48 H 9.872263 8.904761 4.627747 11.087067 10.215582 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722875 8.821897 0.000000 24 C 7.996776 2.533622 9.796993 0.000000 25 C 2.085475 7.657779 5.221343 8.220964 0.000000 26 C 8.975487 3.014771 11.080918 1.403953 9.264533 27 C 8.321533 3.777363 9.792278 1.403565 8.229481 28 C 10.092220 4.397544 12.196664 2.425998 10.185461 29 C 9.513377 4.954632 11.033940 2.425622 9.250065 30 C 10.345819 5.213842 12.184908 2.807356 10.186928 31 C 11.616269 6.613816 13.459097 4.231600 11.321723 32 H 4.772646 4.222299 4.852611 5.680371 5.927182 33 H 3.264011 3.769291 6.109436 4.736191 3.892637 34 H 2.652282 4.406689 5.197036 5.998946 4.134156 35 H 6.309801 4.890730 5.710081 4.854157 6.499099 36 H 5.958636 5.810163 4.312571 6.358183 6.442500 37 H 6.869786 4.717846 5.938925 5.299189 7.528155 38 H 3.745073 5.584294 5.076468 5.663488 3.233276 39 H 4.629566 7.201733 3.375180 7.383947 4.209395 40 H 4.574246 8.514416 2.162356 10.004796 5.852256 41 H 5.586788 9.381021 2.143888 9.809198 5.274922 42 H 1.081554 6.846027 4.821672 8.337678 3.146735 43 H 7.523379 1.080755 9.788469 2.939534 8.433290 44 H 3.129727 8.504561 5.764408 8.833669 1.080923 45 H 9.005019 2.708028 11.298374 2.163430 9.504579 46 H 7.782752 4.046318 8.907659 2.146451 7.601024 47 H 10.900591 5.056251 13.175969 3.410023 11.046195 48 H 9.934453 5.899852 11.211953 3.409771 9.474765 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735351 5.166377 6.872735 6.404058 7.171917 34 H 6.956584 6.575477 8.215451 7.894662 8.640311 35 H 6.226719 4.586531 7.153573 5.775487 6.968959 36 H 7.682809 6.278817 8.727842 7.515739 8.663369 37 H 6.519633 5.389828 7.583613 6.632981 7.641422 38 H 6.927844 5.446733 7.823044 6.541513 7.662187 39 H 8.748700 7.039742 9.653299 8.129161 9.385667 40 H 11.154116 10.297140 12.400799 11.633082 12.630125 41 H 11.172549 9.499905 12.119434 10.590052 11.862575 42 H 9.256852 8.806838 10.449854 10.052400 10.822177 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877914 8.708827 10.700169 9.626700 10.592046 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496293 3.322718 0.000000 34 H 10.015304 2.573378 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501377 4.733328 4.522685 1.773713 37 H 8.933016 2.490406 4.906460 4.844690 1.770885 38 H 8.846691 4.030152 2.546843 3.489039 3.451411 39 H 10.543549 4.291761 4.499011 4.655550 3.447619 40 H 13.989544 4.534224 6.139616 4.712630 6.464804 41 H 13.013341 5.791105 6.570405 6.212673 5.494456 42 H 12.137109 4.677310 3.659668 2.547464 6.692969 43 H 6.614332 5.159862 4.579375 5.161724 5.956006 44 H 11.643549 6.868879 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836678 6.879807 6.724147 46 H 4.597562 5.566275 4.771421 6.149449 3.667674 47 H 2.672229 8.948435 7.712739 9.011777 8.193166 48 H 2.672943 8.043783 6.960578 8.488085 5.961141 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083328 4.625392 2.398789 0.000000 40 H 4.981850 6.206337 6.002942 4.952652 0.000000 41 H 4.464243 6.232585 4.736021 2.502791 4.298688 42 H 6.172137 6.983529 4.554548 5.284777 4.175703 43 H 6.857747 5.700978 6.556982 8.253641 9.350876 44 H 7.131936 8.289312 3.756047 4.579038 6.635400 45 H 8.023996 6.801494 7.374101 9.220030 11.163681 46 H 5.405976 4.698916 4.639161 6.058598 9.561181 47 H 9.732453 8.534013 8.815032 10.695679 13.291427 48 H 7.733719 6.990718 6.712413 8.144526 11.997703 41 42 43 44 45 41 H 0.000000 42 H 6.054770 0.000000 43 H 10.419955 7.491928 0.000000 44 H 5.486372 4.162770 9.282233 0.000000 45 H 11.585197 9.171552 2.222066 10.192528 0.000000 46 H 8.503492 8.320230 4.795484 8.055582 4.295547 47 H 13.159177 11.216398 4.678928 11.566468 2.457333 48 H 10.562768 10.552439 6.336886 9.750810 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933907 0.0607892 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2923210273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1624 975. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3422 472. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000963 -0.000004631 -0.000002164 2 9 -0.000000625 -0.000003225 -0.000002945 3 9 0.000000644 0.000002522 -0.000004149 4 8 0.000000327 0.000002177 0.000000567 5 7 -0.000000361 -0.000001469 0.000002815 6 7 -0.000000087 -0.000000346 -0.000001043 7 7 -0.000000050 0.000000087 0.000004548 8 7 -0.000000687 -0.000001553 0.000004894 9 7 0.000000584 0.000003263 0.000004623 10 6 0.000000108 0.000000167 -0.000000551 11 6 -0.000000074 -0.000000530 -0.000002792 12 6 -0.000000493 -0.000001929 0.000001199 13 6 0.000000282 0.000000785 -0.000001516 14 6 0.000000413 0.000001699 -0.000004431 15 6 -0.000000260 -0.000001621 -0.000001995 16 6 -0.000000325 -0.000000961 -0.000002642 17 6 0.000000684 0.000003151 -0.000001455 18 6 -0.000000447 -0.000001830 -0.000000455 19 6 0.000000006 -0.000000382 -0.000003702 20 6 0.000000683 0.000003712 -0.000002244 21 6 -0.000000382 -0.000002924 0.000003286 22 6 -0.000000846 -0.000004348 -0.000000834 23 6 0.000000422 0.000001906 -0.000003188 24 6 -0.000000198 -0.000000785 0.000000627 25 6 0.000000214 0.000000263 0.000005761 26 6 -0.000000394 -0.000002212 0.000001328 27 6 0.000000366 0.000001724 0.000001040 28 6 -0.000000221 -0.000001165 0.000002195 29 6 0.000000617 0.000002776 0.000002139 30 6 0.000000239 0.000001318 0.000002719 31 6 0.000000370 0.000002391 0.000003791 32 1 -0.000000329 -0.000001889 -0.000003919 33 1 -0.000000477 -0.000002169 0.000002152 34 1 -0.000000764 -0.000003706 0.000000235 35 1 0.000000679 0.000003094 -0.000003390 36 1 0.000000559 0.000002478 -0.000005091 37 1 0.000000326 0.000001225 -0.000006041 38 1 0.000000434 0.000002246 0.000002200 39 1 0.000000966 0.000004493 -0.000000577 40 1 -0.000000286 -0.000001797 -0.000004430 41 1 0.000001195 0.000005571 -0.000002101 42 1 -0.000000967 -0.000004379 0.000002271 43 1 -0.000001170 -0.000005799 -0.000000550 44 1 0.000000215 0.000001561 0.000006999 45 1 -0.000000874 -0.000004158 0.000000992 46 1 0.000000566 0.000002808 0.000000605 47 1 -0.000000541 -0.000002302 0.000002781 48 1 0.000000920 0.000004692 0.000002435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006999 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000040 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 47 DE= 2.82D-11 DEPred=-2.11D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -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= 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00261 0.00280 0.00486 0.00516 Eigenvalues --- 0.00691 0.00993 0.01311 0.01511 0.01566 Eigenvalues --- 0.01589 0.01803 0.01883 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02213 0.02236 Eigenvalues --- 0.02248 0.02259 0.02268 0.02281 0.02369 Eigenvalues --- 0.02376 0.02460 0.03083 0.03342 0.03946 Eigenvalues --- 0.04837 0.04972 0.05275 0.05503 0.05636 Eigenvalues --- 0.05681 0.05849 0.05995 0.06351 0.06579 Eigenvalues --- 0.07295 0.08323 0.08405 0.09420 0.12022 Eigenvalues --- 0.14544 0.15750 0.15906 0.15964 0.15998 Eigenvalues --- 0.16001 0.16001 0.16005 0.16007 0.16013 Eigenvalues --- 0.16024 0.16085 0.16175 0.16383 0.17194 Eigenvalues --- 0.18071 0.19146 0.20049 0.21054 0.22023 Eigenvalues --- 0.22441 0.22915 0.23447 0.23839 0.24134 Eigenvalues --- 0.24282 0.24510 0.24741 0.24962 0.24980 Eigenvalues --- 0.25116 0.25591 0.26108 0.26595 0.26966 Eigenvalues --- 0.27831 0.28301 0.29840 0.31463 0.32247 Eigenvalues --- 0.32974 0.33511 0.34014 0.34046 0.34409 Eigenvalues --- 0.34465 0.34519 0.34585 0.34910 0.35359 Eigenvalues --- 0.35373 0.35422 0.35469 0.35504 0.35582 Eigenvalues --- 0.35685 0.35854 0.35969 0.36585 0.36708 Eigenvalues --- 0.37731 0.40915 0.41473 0.42018 0.42307 Eigenvalues --- 0.43206 0.43433 0.44979 0.45484 0.46133 Eigenvalues --- 0.46430 0.46738 0.47056 0.47383 0.47468 Eigenvalues --- 0.47984 0.48908 0.50855 0.51083 0.51271 Eigenvalues --- 0.52402 0.53032 0.54398 0.55418 0.59603 Eigenvalues --- 0.63420 0.64164 1.22560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.63075625D-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= 1.01268784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 -0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 -0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 -0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 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D102 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D103 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D104 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D105 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D106 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D107 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D108 -3.13974 -0.00000 0.00000 0.00000 0.00000 -3.13974 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D111 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D112 -0.00147 -0.00000 0.00000 0.00000 0.00000 -0.00147 D113 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D114 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D120 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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 0.000004 0.000004 YES Predicted change in Energy=-1.584430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472897 2.591664 2 9 0 -3.556753 -1.012207 1.734254 3 9 0 -6.955566 -0.992645 -1.493797 4 8 0 -0.810247 0.377284 -1.214067 5 7 0 -2.235622 1.998447 0.849179 6 7 0 1.595689 -1.030316 0.201465 7 7 0 -2.017952 2.782755 -0.241231 8 7 0 -3.912017 3.418883 0.836699 9 7 0 8.778249 0.623466 -1.724934 10 6 0 -1.520869 -0.153326 -0.117484 11 6 0 -0.845205 -1.510787 0.243364 12 6 0 -1.409800 0.829738 1.070457 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756611 -2.417714 -0.979192 15 6 0 0.511451 -1.321220 0.856838 16 6 0 -3.938724 -0.807456 0.446722 17 6 0 -3.444478 -0.186693 -1.787141 18 6 0 2.682266 -0.902062 1.038022 19 6 0 -5.273558 -1.016218 0.142528 20 6 0 -4.773421 -0.384852 -2.146439 21 6 0 -3.372123 2.383633 1.460537 22 6 0 2.406595 -1.104598 2.371479 23 6 0 -5.667464 -0.797249 -1.169842 24 6 0 3.989624 -0.576474 0.465083 25 6 0 -3.052096 3.614792 -0.192047 26 6 0 5.137301 -0.464392 1.265934 27 6 0 4.112198 -0.369040 -0.917646 28 6 0 6.366367 -0.156428 0.710283 29 6 0 5.337374 -0.060804 -1.484608 30 6 0 6.477968 0.048459 -0.674589 31 6 0 7.741155 0.364457 -1.251628 32 1 0 -1.489420 -1.977497 0.997827 33 1 0 -0.366615 1.145281 1.165275 34 1 0 -1.728065 0.376281 2.010277 35 1 0 -0.107645 -1.970308 -1.733199 36 1 0 -1.745554 -2.573575 -1.417948 37 1 0 -0.345411 -3.391302 -0.703502 38 1 0 -1.053968 1.317885 -1.280981 39 1 0 -2.721838 0.130885 -2.531348 40 1 0 -5.976835 -1.334802 0.901657 41 1 0 -5.117811 -0.224572 -3.161370 42 1 0 -3.750061 1.889221 2.345114 43 1 0 3.078935 -1.066117 3.216766 44 1 0 -3.177405 4.395985 -0.928545 45 1 0 5.071040 -0.621848 2.338292 46 1 0 3.225985 -0.453633 -1.537170 47 1 0 7.247359 -0.072892 1.337909 48 1 0 5.422590 0.097773 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414897 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509946 4.262227 6.302373 0.000000 5 N 4.898725 3.404817 6.059211 2.986109 0.000000 6 N 2.573896 5.375632 8.717757 3.126275 4.926650 7 N 5.813324 4.546668 6.340552 2.862037 1.360704 8 N 6.981351 4.535017 5.844312 4.803951 2.197293 9 N 9.353522 12.914863 15.818286 9.605251 11.393945 10 C 3.772981 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134299 6.373595 2.385401 3.822956 12 C 3.504116 2.905648 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836820 14 C 3.988998 4.144760 6.381432 2.805362 5.003287 15 C 1.757641 4.173204 7.835164 2.986712 4.308904 16 C 5.198380 1.358515 3.591830 3.734863 3.306905 17 C 6.198210 3.618604 3.614326 2.754207 3.631302 18 C 2.544640 6.278713 9.965246 4.348135 5.712639 19 C 6.517991 2.341159 2.346757 4.868608 4.337813 20 C 7.357735 4.115049 2.357353 4.142091 4.592850 21 C 5.756748 3.411852 5.741812 4.212143 1.346759 22 C 1.711739 5.998009 10.129312 5.039860 5.787613 23 C 7.468803 3.596538 1.342510 4.997404 4.865173 24 C 3.977970 7.664755 11.126887 5.173777 6.747699 25 C 6.934397 5.037304 6.177387 4.068400 2.088864 26 C 4.693328 8.723875 12.415015 6.498626 7.784552 27 C 4.984116 8.139966 11.100281 4.987517 7.001534 28 C 6.068092 10.012452 13.528900 7.449279 8.868878 29 C 6.297498 9.506405 12.328211 6.169145 8.187633 30 C 6.767432 10.374159 13.498698 7.315548 9.058199 31 C 8.187175 11.766623 14.761233 8.551494 10.325667 32 H 2.794237 2.397494 6.087436 3.301325 4.048091 33 H 3.183580 3.893003 7.419950 2.539271 2.078700 34 H 3.145769 2.312615 6.440439 3.352430 2.058442 35 H 4.436957 4.983727 6.921500 2.504862 5.191144 36 H 4.849107 3.956601 5.445119 3.102247 5.126736 37 H 3.967021 4.681396 7.076177 3.831317 5.918878 38 H 5.102782 4.559046 6.341349 0.973965 2.529239 39 H 6.392780 4.494341 4.501476 2.334549 3.892577 40 H 6.936782 2.579551 2.610208 5.839620 5.010986 41 H 8.311510 5.198500 2.597706 4.765430 5.416025 42 H 5.622347 2.971329 5.772144 4.857595 2.131497 43 H 2.445901 6.799493 11.085396 6.069714 6.575829 44 H 7.890268 6.040111 6.605403 4.672785 3.129768 45 H 4.411811 8.657716 12.627813 6.943130 7.903841 46 H 4.921289 7.551142 10.195901 4.133520 6.444882 47 H 6.764165 10.852108 14.511636 8.464057 9.718859 48 H 7.126625 10.012742 12.471291 6.381492 8.593401 6 7 8 9 10 6 N 0.000000 7 N 5.271991 0.000000 8 N 7.108707 2.270259 0.000000 9 N 7.618083 11.109539 13.244590 0.000000 10 C 3.253271 2.980433 4.403264 10.452710 0.000000 11 C 2.488086 4.477127 5.836011 10.051871 1.558663 12 C 3.639768 2.429949 3.608241 10.566603 1.545948 13 C 4.677496 3.326718 4.136430 11.873859 1.529561 14 C 2.975254 5.401892 6.878946 10.035859 2.540488 15 C 1.299888 4.944315 6.483521 8.876221 2.538425 16 C 5.544325 4.129439 4.244378 12.980179 2.567535 17 C 5.483569 3.639016 4.483671 12.249705 2.547378 18 C 1.377290 6.107898 7.886423 6.864559 4.422912 19 C 6.869514 5.017813 4.691033 14.269873 3.859386 20 C 6.818712 4.610441 4.910146 13.595666 3.840489 21 C 6.157878 2.211129 1.323783 12.683727 3.514747 22 C 2.317768 6.443166 7.921003 7.769477 4.746033 23 C 7.395147 5.195930 4.988344 14.526018 4.326239 24 C 2.450795 6.919124 8.862105 5.400644 5.557336 25 C 6.582840 1.328216 1.355050 12.298571 4.068038 26 C 3.741174 8.000822 9.856684 4.835828 6.807484 27 C 2.832405 6.926044 9.045115 4.838266 5.693701 28 C 4.876674 8.935378 10.883198 3.515066 7.930555 29 C 4.216990 7.983272 10.151252 3.516476 6.993789 30 C 5.076207 8.935594 11.027037 2.593289 8.020753 31 C 6.467120 10.104912 12.226489 1.169046 9.345560 32 H 3.324040 4.947182 5.917420 10.936337 2.138342 33 H 3.084281 2.717810 4.224583 9.604902 2.159665 34 H 4.037035 3.308238 3.924838 11.153275 2.202448 35 H 2.743694 5.335434 7.079619 9.256719 2.812323 36 H 4.020951 5.490823 6.759183 11.002988 2.756682 37 H 3.187646 6.413273 7.840378 10.020123 3.494225 38 H 3.838277 2.038673 4.131247 9.866702 1.932921 39 H 5.240009 3.573864 4.855018 11.538845 2.711059 40 H 7.610919 5.825224 5.183167 15.114440 4.721246 41 H 7.551752 5.213478 5.541954 13.995821 4.712569 42 H 6.457241 3.238486 2.154394 13.233517 3.899446 43 H 3.360556 7.262907 8.640217 7.730283 5.754008 44 H 7.314649 2.102199 2.147200 12.561998 4.908988 45 H 4.100115 8.276416 9.963814 5.639505 7.050079 46 H 2.452199 6.297026 8.460656 5.658890 4.963700 47 H 5.843761 9.823156 11.703648 3.494216 8.888558 48 H 4.849093 8.241512 10.472136 3.496449 7.363033 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524798 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178976 3.076509 1.394687 3.840833 4.498467 17 C 3.554207 3.652247 1.396527 3.585367 4.891538 18 C 3.666754 4.443556 5.892078 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860581 5.836916 20 C 4.733895 4.810156 2.440669 4.650779 6.150311 21 C 4.799305 2.533271 3.409322 5.987161 5.401160 22 C 3.907438 4.472045 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612281 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016395 6.502305 6.177641 26 C 6.158812 6.676639 8.310785 6.602595 4.722288 27 C 5.217986 5.990166 7.112418 5.282628 4.125630 28 C 7.352488 7.846721 9.432077 7.661890 5.971454 29 C 6.581233 7.269510 8.390758 6.553406 5.510041 30 C 7.543391 8.116186 9.476994 7.649440 6.310358 31 C 8.914994 9.452436 10.782006 8.945766 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176813 2.636240 34 H 2.731748 1.090952 2.896847 4.205598 3.037658 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739743 39 H 3.730397 3.896516 2.129708 3.573046 4.903322 40 H 5.176673 5.056831 3.427832 5.653408 6.488455 41 H 5.612639 5.724445 3.426226 5.347133 7.002658 42 H 4.941214 2.867765 3.712228 6.209785 5.539168 43 H 4.943453 5.324438 7.137460 5.843312 3.496614 44 H 6.457745 4.454050 4.810882 7.231133 7.034322 45 H 6.338840 6.761345 8.540903 6.942071 4.844964 46 H 4.567544 5.471495 6.301937 4.475492 3.721918 47 H 8.291873 8.708196 10.399957 8.656251 6.867475 48 H 7.049920 7.769069 8.674545 6.855082 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648015 6.784562 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395866 4.142369 6.901444 4.112370 4.757985 22 C 6.637474 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931734 7.777552 1.464053 9.279222 9.145914 25 C 4.555263 4.141205 7.402564 5.147144 4.772815 26 C 9.119376 9.112919 2.504135 10.485825 10.482033 27 C 8.177472 7.608720 2.480616 9.467588 8.970195 28 C 10.328998 10.123770 3.773060 11.685437 11.502518 29 C 9.504395 8.787963 3.757789 10.777396 10.137613 30 C 10.511775 9.987392 4.271285 11.827916 11.355521 31 C 11.860749 11.211999 5.695518 13.161789 12.568881 32 H 2.769802 3.845162 4.308265 3.996910 4.817425 33 H 4.133941 4.468126 3.674709 5.458588 5.720900 34 H 2.955157 4.205162 4.693662 4.242412 5.208820 35 H 4.558667 3.783998 4.074853 5.578109 4.945088 36 H 3.377302 2.952939 5.332104 4.160200 3.806467 37 H 4.572874 4.587811 4.289062 5.535650 5.543292 38 H 3.977920 2.869580 4.925990 5.027858 4.181228 39 H 3.351148 1.084854 6.558332 3.869978 2.150147 40 H 2.153824 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303264 4.634472 7.132642 3.951456 5.137385 43 H 7.549012 8.268457 2.220628 8.900425 9.533498 44 H 5.435694 4.670059 8.140788 5.901949 5.185262 45 H 9.208058 9.472201 2.734129 10.582420 10.820462 46 H 7.442719 6.680480 2.669893 8.682172 8.022869 47 H 11.245544 11.139760 4.649465 12.613174 12.519471 48 H 9.872266 8.904764 4.627747 11.087070 10.215585 21 22 23 24 25 21 C 0.000000 22 C 6.811105 0.000000 23 C 4.722869 8.821897 0.000000 24 C 7.996779 2.533622 9.796994 0.000000 25 C 2.085474 7.657782 5.221335 8.220971 0.000000 26 C 8.975489 3.014771 11.080918 1.403953 9.264538 27 C 8.321539 3.777363 9.792280 1.403565 8.229491 28 C 10.092223 4.397544 12.196665 2.425998 10.185468 29 C 9.513384 4.954632 11.033943 2.425622 9.250077 30 C 10.345825 5.213842 12.184910 2.807356 10.186938 31 C 11.616275 6.613816 13.459098 4.231599 11.321734 32 H 4.772643 4.222299 4.852611 5.680370 5.927179 33 H 3.264011 3.769295 6.109435 4.736194 3.892636 34 H 2.652282 4.406687 5.197037 5.998945 4.134155 35 H 6.309799 4.890731 5.710081 4.854157 6.499099 36 H 5.958633 5.810163 4.312572 6.358183 6.442498 37 H 6.869783 4.717845 5.938926 5.299187 7.528154 38 H 3.745074 5.584298 5.076465 5.663493 3.233277 39 H 4.629566 7.201733 3.375180 7.383948 4.209396 40 H 4.574236 8.514416 2.162356 10.004797 5.852245 41 H 5.586786 9.381021 2.143889 9.809199 5.274919 42 H 1.081554 6.846025 4.821667 8.337680 3.146735 43 H 7.523380 1.080755 9.788469 2.939535 8.433294 44 H 3.129727 8.504565 5.764399 8.833677 1.080923 45 H 9.005019 2.708028 11.298373 2.163430 9.504582 46 H 7.782759 4.046318 8.907662 2.146451 7.601035 47 H 10.900594 5.056251 13.175969 3.410023 11.046201 48 H 9.934461 5.899852 11.211956 3.409771 9.474779 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403219 0.000000 31 C 3.715531 3.717378 2.451624 2.452201 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735352 5.166381 6.872737 6.404062 7.171920 34 H 6.956581 6.575478 8.215449 7.894662 8.640310 35 H 6.226720 4.586531 7.153573 5.775486 6.968958 36 H 7.682809 6.278816 8.727842 7.515739 8.663369 37 H 6.519633 5.389824 7.583612 6.632978 7.641420 38 H 6.927849 5.446741 7.823049 6.541521 7.662194 39 H 8.748701 7.039745 9.653300 8.129164 9.385669 40 H 11.154117 10.297142 12.400800 11.633085 12.630126 41 H 11.172549 9.499907 12.119435 10.590054 11.862577 42 H 9.256853 8.806842 10.449855 10.052405 10.822181 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877921 8.708839 10.700178 9.626714 10.592059 45 H 1.085880 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148182 3.408057 1.085039 2.156554 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496296 3.322721 0.000000 34 H 10.015303 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705938 0.000000 36 H 9.932640 2.501376 4.733329 4.522686 1.773713 37 H 8.933013 2.490406 4.906462 4.844689 1.770885 38 H 8.846698 4.030152 2.546843 3.489040 3.451412 39 H 10.543551 4.291760 4.499010 4.655551 3.447616 40 H 13.989545 4.534225 6.139615 4.712631 6.464806 41 H 13.013343 5.791104 6.570404 6.212675 5.494454 42 H 12.137113 4.677305 3.659669 2.547463 6.692966 43 H 6.614332 5.159861 4.579379 5.161722 5.956007 44 H 11.643562 6.868877 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836678 6.879803 6.724148 46 H 4.597561 5.566275 4.771426 6.149451 3.667672 47 H 2.672229 8.948435 7.712739 9.011774 8.193167 48 H 2.672943 8.043782 6.960582 8.488087 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083325 4.625390 2.398787 0.000000 40 H 4.981854 6.206341 6.002939 4.952652 0.000000 41 H 4.464242 6.232584 4.736017 2.502791 4.298688 42 H 6.172134 6.983525 4.554548 5.284777 4.175693 43 H 6.857747 5.700977 6.556986 8.253641 9.350876 44 H 7.131934 8.289311 3.756048 4.579039 6.635388 45 H 8.023997 6.801494 7.374104 9.220029 11.163680 46 H 5.405975 4.698912 4.639170 6.058601 9.561183 47 H 9.732453 8.534012 8.815036 10.695680 13.291427 48 H 7.733717 6.990714 6.712422 8.144529 11.997706 41 42 43 44 45 41 H 0.000000 42 H 6.054768 0.000000 43 H 10.419955 7.491928 0.000000 44 H 5.486367 4.162769 9.282238 0.000000 45 H 11.585197 9.171550 2.222066 10.192532 0.000000 46 H 8.503495 8.320235 4.795484 8.055595 4.295547 47 H 13.159177 11.216399 4.678927 11.566476 2.457333 48 H 10.562771 10.552445 6.336886 9.750827 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933912 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925459745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.44D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1300 814. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000925 -0.000004783 -0.000002148 2 9 -0.000000617 -0.000003279 -0.000002922 3 9 0.000000585 0.000002506 -0.000004156 4 8 0.000000523 0.000002082 0.000000633 5 7 -0.000000350 -0.000001711 0.000003084 6 7 -0.000000025 -0.000000389 -0.000001033 7 7 0.000000048 0.000000521 0.000004577 8 7 -0.000000234 -0.000001634 0.000004989 9 7 0.000000599 0.000003276 0.000004617 10 6 0.000000025 0.000000135 -0.000000684 11 6 -0.000000066 -0.000000478 -0.000002858 12 6 -0.000000422 -0.000002025 0.000001193 13 6 0.000000147 0.000000734 -0.000001556 14 6 0.000000408 0.000001721 -0.000004432 15 6 -0.000000317 -0.000001538 -0.000001986 16 6 -0.000000171 -0.000000955 -0.000002731 17 6 0.000000610 0.000003102 -0.000001448 18 6 -0.000000346 -0.000001888 -0.000000410 19 6 -0.000000023 -0.000000412 -0.000003563 20 6 0.000000817 0.000003738 -0.000002242 21 6 -0.000000697 -0.000002726 0.000003288 22 6 -0.000000873 -0.000004209 -0.000000910 23 6 0.000000382 0.000001950 -0.000003352 24 6 -0.000000170 -0.000000801 0.000000692 25 6 -0.000000181 0.000000220 0.000005457 26 6 -0.000000535 -0.000002223 0.000001288 27 6 0.000000295 0.000001698 0.000001110 28 6 -0.000000308 -0.000001203 0.000002449 29 6 0.000000424 0.000002748 0.000002023 30 6 0.000000168 0.000001314 0.000002742 31 6 0.000000691 0.000002445 0.000003645 32 1 -0.000000355 -0.000001868 -0.000003899 33 1 -0.000000461 -0.000002152 0.000002159 34 1 -0.000000764 -0.000003736 0.000000282 35 1 0.000000678 0.000003094 -0.000003381 36 1 0.000000574 0.000002491 -0.000005076 37 1 0.000000328 0.000001221 -0.000006037 38 1 0.000000432 0.000002265 0.000002234 39 1 0.000000916 0.000004468 -0.000000536 40 1 -0.000000325 -0.000001808 -0.000004404 41 1 0.000001169 0.000005564 -0.000002083 42 1 -0.000000907 -0.000004344 0.000002234 43 1 -0.000001193 -0.000005780 -0.000000578 44 1 0.000000243 0.000001569 0.000007001 45 1 -0.000000861 -0.000004156 0.000000969 46 1 0.000000575 0.000002815 0.000000598 47 1 -0.000000463 -0.000002294 0.000002793 48 1 0.000000954 0.000004714 0.000002371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007001 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000034 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 48 DE= -5.91D-12 DEPred=-1.58D-12 R= 3.73D+00 Trust test= 3.73D+00 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -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 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00102 0.00260 0.00282 0.00486 0.00517 Eigenvalues --- 0.00692 0.00993 0.01312 0.01510 0.01567 Eigenvalues --- 0.01590 0.01803 0.01883 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02212 0.02236 Eigenvalues --- 0.02248 0.02259 0.02268 0.02281 0.02366 Eigenvalues --- 0.02376 0.02460 0.03092 0.03339 0.03945 Eigenvalues --- 0.04834 0.04973 0.05277 0.05503 0.05636 Eigenvalues --- 0.05681 0.05847 0.05996 0.06337 0.06578 Eigenvalues --- 0.07281 0.08321 0.08405 0.09420 0.12023 Eigenvalues --- 0.14546 0.15747 0.15904 0.15962 0.15998 Eigenvalues --- 0.16001 0.16001 0.16005 0.16007 0.16013 Eigenvalues --- 0.16023 0.16085 0.16173 0.16374 0.17199 Eigenvalues --- 0.18059 0.19140 0.20093 0.21036 0.22022 Eigenvalues --- 0.22444 0.22909 0.23448 0.23838 0.24125 Eigenvalues --- 0.24278 0.24513 0.24741 0.24961 0.24980 Eigenvalues --- 0.25120 0.25593 0.26108 0.26603 0.26927 Eigenvalues --- 0.27834 0.28295 0.29840 0.31467 0.32236 Eigenvalues --- 0.32968 0.33513 0.34007 0.34035 0.34409 Eigenvalues --- 0.34464 0.34518 0.34584 0.34909 0.35358 Eigenvalues --- 0.35373 0.35423 0.35470 0.35503 0.35581 Eigenvalues --- 0.35683 0.35856 0.35970 0.36588 0.36695 Eigenvalues --- 0.37732 0.40912 0.41472 0.42047 0.42308 Eigenvalues --- 0.43223 0.43450 0.44984 0.45483 0.46130 Eigenvalues --- 0.46379 0.46735 0.47056 0.47368 0.47464 Eigenvalues --- 0.47989 0.48918 0.50853 0.51087 0.51241 Eigenvalues --- 0.52392 0.53031 0.54399 0.55429 0.59613 Eigenvalues --- 0.63419 0.64141 1.22560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.27427798D-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= 1.01974892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 -0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 -0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 -0.00000 0.00000 -0.00000 -0.00000 1.86573 A3 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A4 1.91125 -0.00000 0.00000 -0.00000 -0.00000 1.91125 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95266 0.00000 0.00000 0.00000 0.00000 1.95266 A7 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A8 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A9 1.86424 -0.00000 0.00000 -0.00000 -0.00000 1.86424 A10 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A11 1.93393 0.00000 0.00000 0.00000 0.00000 1.93393 A12 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A14 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A15 1.93646 -0.00000 0.00000 -0.00000 -0.00000 1.93646 A16 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A17 1.84973 -0.00000 0.00000 0.00000 0.00000 1.84973 A18 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A19 1.90995 0.00000 0.00000 0.00000 0.00000 1.90995 A20 1.87927 0.00000 0.00000 0.00000 0.00000 1.87927 A21 1.93353 0.00000 0.00000 0.00000 0.00000 1.93353 A22 1.90104 -0.00000 0.00000 -0.00000 -0.00000 1.90104 A23 1.87626 -0.00000 0.00000 0.00000 0.00000 1.87626 A24 1.89497 -0.00000 0.00000 -0.00000 -0.00000 1.89497 A25 1.95703 -0.00000 0.00000 -0.00000 -0.00000 1.95703 A26 1.90013 0.00000 0.00000 -0.00000 -0.00000 1.90013 A27 2.14224 -0.00000 0.00000 -0.00000 -0.00000 2.14224 A28 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A29 2.02935 -0.00000 0.00000 -0.00000 -0.00000 2.02935 A30 1.92286 -0.00000 0.00000 -0.00000 -0.00000 1.92286 A31 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A32 1.92802 -0.00000 0.00000 0.00000 0.00000 1.92802 A33 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A34 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A35 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11174 0.00000 0.00000 0.00000 0.00000 2.11174 A38 2.18477 -0.00000 0.00000 0.00000 0.00000 2.18477 A39 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A40 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A41 2.16077 0.00000 0.00000 0.00000 0.00000 2.16077 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 A44 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A47 2.20260 0.00000 0.00000 0.00000 0.00000 2.20260 A48 2.04606 0.00000 0.00000 0.00000 0.00000 2.04606 A49 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A50 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12295 -0.00000 0.00000 0.00000 0.00000 2.12295 A53 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A54 1.93255 -0.00000 0.00000 0.00000 0.00000 1.93255 A55 2.13579 0.00000 0.00000 -0.00000 -0.00000 2.13579 A56 2.21480 0.00000 0.00000 0.00000 0.00000 2.21480 A57 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A58 2.10516 -0.00000 0.00000 0.00000 0.00000 2.10516 A59 2.24950 -0.00000 0.00000 -0.00000 -0.00000 2.24950 A60 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A64 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A65 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A66 2.01711 -0.00000 0.00000 -0.00000 -0.00000 2.01711 A67 2.11502 0.00000 0.00000 0.00000 0.00000 2.11502 A68 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09655 -0.00000 0.00000 -0.00000 -0.00000 2.09655 A71 2.07498 -0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A73 2.07127 -0.00000 0.00000 -0.00000 -0.00000 2.07127 A74 2.10183 -0.00000 0.00000 0.00000 0.00000 2.10183 A75 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.08829 -0.00000 0.00000 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0.00000 0.00000 0.00200 D103 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D104 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D105 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D106 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D107 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D108 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D109 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D111 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D112 -0.00147 0.00000 0.00000 -0.00000 -0.00000 -0.00147 D113 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D114 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D117 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D120 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.307331D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472900 2.591665 2 9 0 -3.556753 -1.012212 1.734253 3 9 0 -6.955567 -0.992645 -1.493798 4 8 0 -0.810245 0.377281 -1.214066 5 7 0 -2.235619 1.998448 0.849178 6 7 0 1.595688 -1.030318 0.201466 7 7 0 -2.017945 2.782756 -0.241232 8 7 0 -3.912009 3.418889 0.836696 9 7 0 8.778246 0.623472 -1.724935 10 6 0 -1.520870 -0.153328 -0.117483 11 6 0 -0.845206 -1.510789 0.243365 12 6 0 -1.409801 0.829736 1.070458 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756613 -2.417716 -0.979190 15 6 0 0.511450 -1.321222 0.856839 16 6 0 -3.938724 -0.807460 0.446721 17 6 0 -3.444478 -0.186693 -1.787141 18 6 0 2.682265 -0.902063 1.038022 19 6 0 -5.273558 -1.016221 0.142527 20 6 0 -4.773421 -0.384852 -2.146439 21 6 0 -3.372119 2.383637 1.460534 22 6 0 2.406595 -1.104598 2.371480 23 6 0 -5.667465 -0.797250 -1.169843 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052087 3.614795 -0.192050 26 6 0 5.137300 -0.464394 1.265933 27 6 0 4.112195 -0.369036 -0.917646 28 6 0 6.366366 -0.156429 0.710282 29 6 0 5.337370 -0.060798 -1.484608 30 6 0 6.477966 0.048462 -0.674590 31 6 0 7.741153 0.364462 -1.251629 32 1 0 -1.489421 -1.977498 0.997829 33 1 0 -0.366615 1.145277 1.165277 34 1 0 -1.728068 0.376280 2.010277 35 1 0 -0.107647 -1.970312 -1.733197 36 1 0 -1.745555 -2.573577 -1.417946 37 1 0 -0.345413 -3.391305 -0.703499 38 1 0 -1.053964 1.317883 -1.280979 39 1 0 -2.721839 0.130886 -2.531347 40 1 0 -5.976835 -1.334807 0.901655 41 1 0 -5.117812 -0.224570 -3.161369 42 1 0 -3.750060 1.889227 2.345111 43 1 0 3.078934 -1.066116 3.216767 44 1 0 -3.177393 4.395988 -0.928549 45 1 0 5.071040 -0.621853 2.338291 46 1 0 3.225981 -0.453627 -1.537169 47 1 0 7.247359 -0.072894 1.337907 48 1 0 5.422586 0.097781 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414897 0.000000 3 F 8.734409 4.687497 0.000000 4 O 4.509945 4.262227 6.302374 0.000000 5 N 4.898727 3.404824 6.059215 2.986109 0.000000 6 N 2.573896 5.375631 8.717757 3.126273 4.926648 7 N 5.813324 4.546675 6.340559 2.862037 1.360704 8 N 6.981354 4.535028 5.844321 4.803951 2.197293 9 N 9.353522 12.914862 15.818284 9.605246 11.393938 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134296 6.373595 2.385401 3.822957 12 C 3.504117 2.905650 6.375892 2.404835 1.448043 13 C 4.958773 2.372721 4.139244 2.420969 2.836823 14 C 3.988997 4.144756 6.381432 2.805362 5.003288 15 C 1.757641 4.173203 7.835164 2.986710 4.308904 16 C 5.198381 1.358515 3.591830 3.734864 3.306910 17 C 6.198211 3.618604 3.614326 2.754208 3.631302 18 C 2.544640 6.278712 9.965246 4.348132 5.712636 19 C 6.517992 2.341159 2.346757 4.868609 4.337818 20 C 7.357736 4.115049 2.357353 4.142093 4.592851 21 C 5.756751 3.411862 5.741817 4.212143 1.346759 22 C 1.711739 5.998009 10.129313 5.039858 5.787611 23 C 7.468805 3.596538 1.342510 4.997405 4.865176 24 C 3.977970 7.664754 11.126886 5.173773 6.747695 25 C 6.934398 5.037313 6.177395 4.068399 2.088865 26 C 4.693328 8.723875 12.415015 6.498623 7.784549 27 C 4.984116 8.139964 11.100278 4.987511 7.001527 28 C 6.068092 10.012451 13.528899 7.449276 8.868874 29 C 6.297498 9.506403 12.328209 6.169140 8.187626 30 C 6.767432 10.374157 13.498696 7.315544 9.058194 31 C 8.187175 11.766622 14.761231 8.551490 10.325661 32 H 2.794237 2.397490 6.087437 3.301325 4.048092 33 H 3.183579 3.893003 7.419951 2.539272 2.078700 34 H 3.145773 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983724 6.921499 2.504862 5.191145 36 H 4.849107 3.956597 5.445119 3.102247 5.126736 37 H 3.967021 4.681391 7.076176 3.831317 5.918878 38 H 5.102780 4.559048 6.341352 0.973965 2.529238 39 H 6.392782 4.494341 4.501476 2.334551 3.892576 40 H 6.936783 2.579551 2.610208 5.839621 5.010992 41 H 8.311512 5.198500 2.597706 4.765432 5.416026 42 H 5.622352 2.971340 5.772147 4.857596 2.131497 43 H 2.445901 6.799493 11.085397 6.069711 6.575827 44 H 7.890268 6.040120 6.605413 4.672784 3.129768 45 H 4.411811 8.657717 12.627813 6.943128 7.903841 46 H 4.921289 7.551139 10.195898 4.133513 6.444874 47 H 6.764165 10.852108 14.511636 8.464054 9.718857 48 H 7.126625 10.012739 12.471287 6.381486 8.593392 6 7 8 9 10 6 N 0.000000 7 N 5.271988 0.000000 8 N 7.108705 2.270258 0.000000 9 N 7.618083 11.109528 13.244579 0.000000 10 C 3.253270 2.980434 4.403265 10.452708 0.000000 11 C 2.488086 4.477128 5.836013 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566601 1.545948 13 C 4.677495 3.326722 4.136434 11.873857 1.529561 14 C 2.975255 5.401893 6.878948 10.035861 2.540488 15 C 1.299888 4.944313 6.483522 8.876222 2.538425 16 C 5.544324 4.129446 4.244387 12.980177 2.567535 17 C 5.483569 3.639019 4.483673 12.249703 2.547379 18 C 1.377290 6.107893 7.886420 6.864559 4.422911 19 C 6.869513 5.017820 4.691044 14.269871 3.859386 20 C 6.818712 4.610445 4.910150 13.595664 3.840490 21 C 6.157877 2.211129 1.323783 12.683721 3.514749 22 C 2.317768 6.443162 7.921001 7.769478 4.746033 23 C 7.395146 5.195937 4.988352 14.526016 4.326240 24 C 2.450795 6.919117 8.862100 5.400645 5.557334 25 C 6.582837 1.328216 1.355050 12.298558 4.068039 26 C 3.741173 8.000816 9.856679 4.835828 6.807483 27 C 2.832404 6.926033 9.045106 4.838266 5.693699 28 C 4.876674 8.935371 10.883192 3.515067 7.930554 29 C 4.216990 7.983261 10.151241 3.516477 6.993786 30 C 5.076207 8.935584 11.027028 2.593290 8.020751 31 C 6.467120 10.104901 12.226479 1.169046 9.345558 32 H 3.324040 4.947184 5.917423 10.936338 2.138342 33 H 3.084279 2.717811 4.224583 9.604899 2.159665 34 H 4.037037 3.308239 3.924839 11.153276 2.202448 35 H 2.743694 5.335434 7.079620 9.256720 2.812323 36 H 4.020951 5.490825 6.759185 11.002989 2.756682 37 H 3.187647 6.413274 7.840380 10.020126 3.494225 38 H 3.838273 2.038673 4.131246 9.866694 1.932921 39 H 5.240009 3.573865 4.855016 11.538842 2.711059 40 H 7.610918 5.825232 5.183180 15.114439 4.721246 41 H 7.551752 5.213481 5.541956 13.995818 4.712570 42 H 6.457242 3.238486 2.154394 13.233513 3.899448 43 H 3.360556 7.262901 8.640214 7.730283 5.754007 44 H 7.314645 2.102199 2.147201 12.561982 4.908989 45 H 4.100114 8.276413 9.963813 5.639505 7.050079 46 H 2.452199 6.297014 8.460646 5.658891 4.963696 47 H 5.843761 9.823149 11.703643 3.494216 8.888557 48 H 4.849093 8.241498 10.472123 3.496450 7.363030 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524798 3.895338 3.054448 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076510 1.394687 3.840831 4.498466 17 C 3.554208 3.652247 1.396527 3.585368 4.891539 18 C 3.666754 4.443555 5.892077 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860579 5.836916 20 C 4.733896 4.810156 2.440669 4.650780 6.150312 21 C 4.799307 2.533271 3.409325 5.987163 5.401161 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075478 5.078753 2.796743 5.174816 6.523877 24 C 4.929267 5.612279 7.043203 5.291772 3.578521 25 C 5.597457 3.470963 4.016399 6.502306 6.177640 26 C 6.158812 6.676639 8.310785 6.602595 4.722288 27 C 5.217985 5.990162 7.112415 5.282629 4.125629 28 C 7.352488 7.846720 9.432076 7.661891 5.971454 29 C 6.581232 7.269507 8.390756 6.553407 5.510041 30 C 7.543391 8.116184 9.476992 7.649441 6.310358 31 C 8.914995 9.452434 10.782004 8.945768 7.717238 32 H 1.096379 2.809302 2.637340 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896846 4.205598 3.037660 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679559 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730223 38 H 3.220029 2.427789 2.700146 3.759547 3.739741 39 H 3.730398 3.896516 2.129708 3.573048 4.903323 40 H 5.176672 5.056832 3.427832 5.653405 6.488454 41 H 5.612641 5.724445 3.426226 5.347135 7.002659 42 H 4.941217 2.867765 3.712231 6.209788 5.539170 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810886 7.231134 7.034320 45 H 6.338840 6.761347 8.540903 6.942071 4.844964 46 H 4.567544 5.471491 6.301934 4.475494 3.721918 47 H 8.291874 8.708196 10.399956 8.656252 6.867475 48 H 7.049920 7.769065 8.674542 6.855084 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395874 4.142370 6.901443 4.112378 4.757987 22 C 6.637474 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777551 1.464053 9.279221 9.145913 25 C 4.555271 4.141207 7.402560 5.147153 4.772820 26 C 9.119376 9.112919 2.504135 10.485825 10.482033 27 C 8.177470 7.608717 2.480616 9.467586 8.970193 28 C 10.328998 10.123769 3.773060 11.685437 11.502517 29 C 9.504392 8.787960 3.757788 10.777394 10.137610 30 C 10.511773 9.987390 4.271285 11.827914 11.355519 31 C 11.860747 11.211997 5.695518 13.161788 12.568879 32 H 2.769801 3.845164 4.308265 3.996910 4.817427 33 H 4.133941 4.468127 3.674706 5.458588 5.720901 34 H 2.955156 4.205161 4.693664 4.242411 5.208818 35 H 4.558665 3.783999 4.074853 5.578107 4.945089 36 H 3.377298 2.952941 5.332104 4.160197 3.806467 37 H 4.572871 4.587812 4.289063 5.535648 5.543293 38 H 3.977923 2.869583 4.925986 5.027861 4.181231 39 H 3.351148 1.084854 6.558332 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303271 4.634472 7.132643 3.951462 5.137385 43 H 7.549012 8.268457 2.220627 8.900425 9.533498 44 H 5.435703 4.670062 8.140782 5.901959 5.185267 45 H 9.208059 9.472201 2.734129 10.582420 10.820462 46 H 7.442716 6.680477 2.669893 8.682169 8.022866 47 H 11.245544 11.139760 4.649465 12.613174 12.519470 48 H 9.872263 8.904760 4.627747 11.087066 10.215581 21 22 23 24 25 21 C 0.000000 22 C 6.811105 0.000000 23 C 4.722874 8.821897 0.000000 24 C 7.996776 2.533622 9.796993 0.000000 25 C 2.085475 7.657778 5.221343 8.220964 0.000000 26 C 8.975487 3.014771 11.080918 1.403953 9.264532 27 C 8.321533 3.777363 9.792278 1.403565 8.229480 28 C 10.092220 4.397544 12.196664 2.425998 10.185460 29 C 9.513377 4.954632 11.033940 2.425622 9.250065 30 C 10.345819 5.213842 12.184908 2.807356 10.186927 31 C 11.616269 6.613816 13.459097 4.231600 11.321722 32 H 4.772646 4.222299 4.852611 5.680371 5.927181 33 H 3.264011 3.769291 6.109436 4.736191 3.892636 34 H 2.652282 4.406689 5.197036 5.998946 4.134156 35 H 6.309800 4.890730 5.710080 4.854157 6.499099 36 H 5.958635 5.810163 4.312571 6.358183 6.442500 37 H 6.869785 4.717846 5.938925 5.299189 7.528155 38 H 3.745073 5.584293 5.076468 5.663487 3.233276 39 H 4.629565 7.201733 3.375180 7.383947 4.209394 40 H 4.574245 8.514416 2.162356 10.004796 5.852256 41 H 5.586786 9.381021 2.143889 9.809198 5.274922 42 H 1.081554 6.846027 4.821670 8.337679 3.146735 43 H 7.523379 1.080755 9.788469 2.939534 8.433290 44 H 3.129727 8.504561 5.764408 8.833669 1.080923 45 H 9.005019 2.708028 11.298374 2.163430 9.504579 46 H 7.782752 4.046318 8.907659 2.146451 7.601023 47 H 10.900591 5.056251 13.175969 3.410023 11.046194 48 H 9.934452 5.899853 11.211953 3.409771 9.474764 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735351 5.166377 6.872735 6.404058 7.171917 34 H 6.956584 6.575477 8.215451 7.894662 8.640311 35 H 6.226720 4.586531 7.153573 5.775487 6.968959 36 H 7.682809 6.278817 8.727842 7.515740 8.663369 37 H 6.519633 5.389828 7.583613 6.632981 7.641423 38 H 6.927844 5.446733 7.823044 6.541512 7.662186 39 H 8.748700 7.039742 9.653299 8.129161 9.385667 40 H 11.154116 10.297140 12.400799 11.633082 12.630125 41 H 11.172548 9.499904 12.119433 10.590051 11.862575 42 H 9.256853 8.806838 10.449854 10.052400 10.822178 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877913 8.708826 10.700168 9.626699 10.592045 45 H 1.085879 3.403590 2.131877 3.873018 3.392081 46 H 3.392733 1.084591 3.873161 2.148265 3.401697 47 H 2.147277 3.873561 1.084914 3.408048 2.157971 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496293 3.322718 0.000000 34 H 10.015304 2.573378 1.777339 0.000000 35 H 8.202849 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501377 4.733328 4.522685 1.773713 37 H 8.933017 2.490406 4.906461 4.844690 1.770885 38 H 8.846691 4.030152 2.546843 3.489039 3.451411 39 H 10.543549 4.291762 4.499011 4.655550 3.447618 40 H 13.989544 4.534224 6.139616 4.712630 6.464804 41 H 13.013340 5.791106 6.570405 6.212673 5.494456 42 H 12.137109 4.677309 3.659668 2.547464 6.692968 43 H 6.614332 5.159862 4.579375 5.161724 5.956006 44 H 11.643548 6.868879 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836678 6.879807 6.724147 46 H 4.597562 5.566275 4.771421 6.149449 3.667674 47 H 2.672230 8.948435 7.712739 9.011777 8.193167 48 H 2.672943 8.043783 6.960578 8.488085 5.961141 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954810 4.797080 0.000000 39 H 3.083328 4.625392 2.398789 0.000000 40 H 4.981850 6.206337 6.002942 4.952652 0.000000 41 H 4.464244 6.232586 4.736020 2.502791 4.298688 42 H 6.172136 6.983528 4.554547 5.284775 4.175702 43 H 6.857748 5.700978 6.556981 8.253641 9.350877 44 H 7.131936 8.289312 3.756047 4.579038 6.635400 45 H 8.023996 6.801494 7.374101 9.220030 11.163681 46 H 5.405976 4.698917 4.639161 6.058598 9.561180 47 H 9.732453 8.534013 8.815031 10.695679 13.291427 48 H 7.733719 6.990719 6.712412 8.144525 11.997703 41 42 43 44 45 41 H 0.000000 42 H 6.054768 0.000000 43 H 10.419955 7.491929 0.000000 44 H 5.486372 4.162770 9.282232 0.000000 45 H 11.585197 9.171553 2.222066 10.192527 0.000000 46 H 8.503492 8.320230 4.795484 8.055581 4.295547 47 H 13.159177 11.216399 4.678928 11.566467 2.457333 48 H 10.562767 10.552439 6.336886 9.750809 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933907 0.0607892 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2923441181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3596 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2321 1753. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000945 -0.000004646 -0.000002185 2 9 -0.000000662 -0.000003239 -0.000002948 3 9 0.000000450 0.000002488 -0.000004178 4 8 0.000000343 0.000002170 0.000000590 5 7 -0.000000438 -0.000001562 0.000003034 6 7 -0.000000052 -0.000000344 -0.000001067 7 7 0.000000056 0.000000285 0.000004273 8 7 -0.000000446 -0.000001782 0.000004970 9 7 0.000000671 0.000003284 0.000004585 10 6 -0.000000004 0.000000100 -0.000000608 11 6 -0.000000079 -0.000000520 -0.000002803 12 6 -0.000000376 -0.000002076 0.000001196 13 6 0.000000136 0.000000816 -0.000001720 14 6 0.000000390 0.000001717 -0.000004441 15 6 -0.000000342 -0.000001623 -0.000001941 16 6 0.000000043 -0.000000880 -0.000002672 17 6 0.000000705 0.000003105 -0.000001266 18 6 -0.000000352 -0.000001823 -0.000000393 19 6 -0.000000083 -0.000000449 -0.000003480 20 6 0.000000896 0.000003762 -0.000002270 21 6 -0.000000695 -0.000002651 0.000003274 22 6 -0.000000853 -0.000004327 -0.000000896 23 6 0.000000504 0.000001978 -0.000003424 24 6 -0.000000154 -0.000000787 0.000000671 25 6 0.000000079 0.000000245 0.000005826 26 6 -0.000000489 -0.000002217 0.000001257 27 6 0.000000355 0.000001707 0.000001123 28 6 -0.000000271 -0.000001181 0.000002275 29 6 0.000000589 0.000002772 0.000002096 30 6 0.000000265 0.000001326 0.000002703 31 6 0.000000289 0.000002369 0.000003825 32 1 -0.000000312 -0.000001884 -0.000003919 33 1 -0.000000462 -0.000002137 0.000002159 34 1 -0.000000777 -0.000003695 0.000000252 35 1 0.000000671 0.000003083 -0.000003379 36 1 0.000000594 0.000002482 -0.000005077 37 1 0.000000327 0.000001227 -0.000006042 38 1 0.000000441 0.000002258 0.000002200 39 1 0.000000900 0.000004471 -0.000000539 40 1 -0.000000346 -0.000001818 -0.000004388 41 1 0.000001161 0.000005558 -0.000002074 42 1 -0.000000910 -0.000004375 0.000002219 43 1 -0.000001188 -0.000005800 -0.000000567 44 1 0.000000244 0.000001549 0.000006991 45 1 -0.000000858 -0.000004152 0.000000966 46 1 0.000000571 0.000002813 0.000000590 47 1 -0.000000517 -0.000002298 0.000002772 48 1 0.000000933 0.000004697 0.000002429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006991 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000034 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 49 DE= -2.00D-11 DEPred=-1.31D-12 R= 1.53D+01 Trust test= 1.53D+01 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -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 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00261 0.00280 0.00486 0.00516 Eigenvalues --- 0.00691 0.00993 0.01311 0.01511 0.01567 Eigenvalues --- 0.01589 0.01803 0.01883 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02213 0.02236 Eigenvalues --- 0.02248 0.02259 0.02268 0.02281 0.02366 Eigenvalues --- 0.02376 0.02460 0.03086 0.03344 0.03946 Eigenvalues --- 0.04836 0.04975 0.05280 0.05503 0.05636 Eigenvalues --- 0.05681 0.05847 0.05996 0.06355 0.06580 Eigenvalues --- 0.07292 0.08322 0.08404 0.09420 0.12019 Eigenvalues --- 0.14547 0.15752 0.15900 0.15963 0.15998 Eigenvalues --- 0.16001 0.16001 0.16005 0.16008 0.16013 Eigenvalues --- 0.16022 0.16086 0.16171 0.16387 0.17198 Eigenvalues --- 0.18085 0.19147 0.20056 0.21054 0.22023 Eigenvalues --- 0.22441 0.22911 0.23450 0.23841 0.24133 Eigenvalues --- 0.24280 0.24516 0.24742 0.24962 0.24977 Eigenvalues --- 0.25118 0.25610 0.26108 0.26616 0.26957 Eigenvalues --- 0.27834 0.28300 0.29842 0.31472 0.32253 Eigenvalues --- 0.32971 0.33514 0.34004 0.34039 0.34414 Eigenvalues --- 0.34460 0.34518 0.34583 0.34911 0.35356 Eigenvalues --- 0.35373 0.35424 0.35474 0.35504 0.35581 Eigenvalues --- 0.35681 0.35855 0.35970 0.36582 0.36686 Eigenvalues --- 0.37747 0.40916 0.41470 0.42050 0.42310 Eigenvalues --- 0.43247 0.43443 0.44988 0.45488 0.46125 Eigenvalues --- 0.46373 0.46735 0.47060 0.47383 0.47462 Eigenvalues --- 0.47997 0.48926 0.50893 0.51086 0.51278 Eigenvalues --- 0.52411 0.53028 0.54411 0.55444 0.59633 Eigenvalues --- 0.63391 0.64125 1.22555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.19079471D-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= 1.00967630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 -0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 -0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.278219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472898 2.591663 2 9 0 -3.556752 -1.012207 1.734254 3 9 0 -6.955567 -0.992644 -1.493795 4 8 0 -0.810247 0.377284 -1.214069 5 7 0 -2.235621 1.998447 0.849179 6 7 0 1.595689 -1.030316 0.201465 7 7 0 -2.017952 2.782755 -0.241232 8 7 0 -3.912016 3.418883 0.836700 9 7 0 8.778250 0.623466 -1.724932 10 6 0 -1.520869 -0.153327 -0.117485 11 6 0 -0.845205 -1.510787 0.243362 12 6 0 -1.409799 0.829737 1.070457 13 6 0 -2.986927 -0.390481 -0.483529 14 6 0 -0.756611 -2.417714 -0.979194 15 6 0 0.511451 -1.321220 0.856837 16 6 0 -3.938724 -0.807456 0.446722 17 6 0 -3.444478 -0.186693 -1.787141 18 6 0 2.682266 -0.902062 1.038021 19 6 0 -5.273558 -1.016218 0.142529 20 6 0 -4.773422 -0.384852 -2.146438 21 6 0 -3.372122 2.383632 1.460537 22 6 0 2.406595 -1.104598 2.371479 23 6 0 -5.667465 -0.797248 -1.169841 24 6 0 3.989624 -0.576474 0.465084 25 6 0 -3.052096 3.614792 -0.192046 26 6 0 5.137300 -0.464390 1.265935 27 6 0 4.112198 -0.369042 -0.917647 28 6 0 6.366367 -0.156426 0.710284 29 6 0 5.337375 -0.060806 -1.484608 30 6 0 6.477969 0.048459 -0.674588 31 6 0 7.741156 0.364458 -1.251627 32 1 0 -1.489420 -1.977497 0.997826 33 1 0 -0.366614 1.145281 1.165273 34 1 0 -1.728064 0.376281 2.010276 35 1 0 -0.107645 -1.970308 -1.733201 36 1 0 -1.745553 -2.573575 -1.417950 37 1 0 -0.345411 -3.391303 -0.703503 38 1 0 -1.053968 1.317885 -1.280981 39 1 0 -2.721839 0.130885 -2.531348 40 1 0 -5.976835 -1.334802 0.901658 41 1 0 -5.117813 -0.224571 -3.161368 42 1 0 -3.750060 1.889220 2.345115 43 1 0 3.078934 -1.066117 3.216766 44 1 0 -3.177405 4.395985 -0.928545 45 1 0 5.071038 -0.621844 2.338293 46 1 0 3.225986 -0.453637 -1.537171 47 1 0 7.247358 -0.072888 1.337911 48 1 0 5.422592 0.097769 -2.554609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414895 0.000000 3 F 8.734407 4.687497 0.000000 4 O 4.509946 4.262227 6.302373 0.000000 5 N 4.898725 3.404817 6.059211 2.986110 0.000000 6 N 2.573896 5.375632 8.717758 3.126276 4.926650 7 N 5.813324 4.546668 6.340552 2.862037 1.360704 8 N 6.981351 4.535016 5.844311 4.803951 2.197292 9 N 9.353522 12.914862 15.818288 9.605252 11.393945 10 C 3.772980 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504115 2.905648 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836820 14 C 3.988998 4.144760 6.381434 2.805361 5.003288 15 C 1.757641 4.173203 7.835164 2.986712 4.308904 16 C 5.198379 1.358515 3.591831 3.734863 3.306905 17 C 6.198210 3.618604 3.614326 2.754207 3.631301 18 C 2.544640 6.278712 9.965246 4.348136 5.712638 19 C 6.517989 2.341159 2.346757 4.868608 4.337812 20 C 7.357734 4.115049 2.357353 4.142091 4.592849 21 C 5.756747 3.411852 5.741812 4.212143 1.346759 22 C 1.711739 5.998008 10.129312 5.039861 5.787612 23 C 7.468803 3.596538 1.342510 4.997404 4.865172 24 C 3.977970 7.664754 11.126887 5.173777 6.747698 25 C 6.934396 5.037304 6.177386 4.068400 2.088864 26 C 4.693328 8.723873 12.415015 6.498626 7.784550 27 C 4.984116 8.139965 11.100282 4.987518 7.001535 28 C 6.068092 10.012450 13.528900 7.449279 8.868876 29 C 6.297498 9.506405 12.328213 6.169147 8.187634 30 C 6.767432 10.374158 13.498699 7.315549 9.058199 31 C 8.187175 11.766623 14.761234 8.551495 10.325666 32 H 2.794236 2.397493 6.087436 3.301325 4.048091 33 H 3.183581 3.893003 7.419951 2.539271 2.078700 34 H 3.145768 2.312615 6.440440 3.352430 2.058442 35 H 4.436957 4.983727 6.921501 2.504862 5.191144 36 H 4.849107 3.956602 5.445121 3.102246 5.126736 37 H 3.967021 4.681396 7.076178 3.831317 5.918878 38 H 5.102782 4.559046 6.341349 0.973965 2.529239 39 H 6.392780 4.494340 4.501476 2.334549 3.892577 40 H 6.936781 2.579551 2.610208 5.839620 5.010986 41 H 8.311510 5.198500 2.597706 4.765430 5.416025 42 H 5.622345 2.971329 5.772144 4.857596 2.131497 43 H 2.445901 6.799491 11.085396 6.069714 6.575828 44 H 7.890268 6.040111 6.605402 4.672785 3.129768 45 H 4.411811 8.657714 12.627812 6.943129 7.903838 46 H 4.921289 7.551143 10.195903 4.133522 6.444884 47 H 6.764165 10.852106 14.511636 8.464056 9.718857 48 H 7.126625 10.012742 12.471293 6.381493 8.593403 6 7 8 9 10 6 N 0.000000 7 N 5.271991 0.000000 8 N 7.108707 2.270259 0.000000 9 N 7.618083 11.109540 13.244590 0.000000 10 C 3.253271 2.980433 4.403264 10.452710 0.000000 11 C 2.488086 4.477128 5.836011 10.051871 1.558663 12 C 3.639767 2.429950 3.608241 10.566603 1.545948 13 C 4.677496 3.326718 4.136430 11.873860 1.529561 14 C 2.975255 5.401893 6.878947 10.035860 2.540488 15 C 1.299888 4.944315 6.483521 8.876222 2.538425 16 C 5.544325 4.129439 4.244377 12.980179 2.567535 17 C 5.483570 3.639016 4.483671 12.249707 2.547378 18 C 1.377290 6.107898 7.886422 6.864559 4.422912 19 C 6.869514 5.017812 4.691033 14.269873 3.859386 20 C 6.818713 4.610441 4.910146 13.595668 3.840489 21 C 6.157877 2.211129 1.323783 12.683727 3.514747 22 C 2.317768 6.443166 7.921002 7.769477 4.746033 23 C 7.395147 5.195930 4.988343 14.526019 4.326239 24 C 2.450795 6.919124 8.862104 5.400645 5.557336 25 C 6.582840 1.328216 1.355050 12.298571 4.068038 26 C 3.741173 8.000820 9.856681 4.835828 6.807483 27 C 2.832404 6.926045 9.045116 4.838266 5.693702 28 C 4.876674 8.935377 10.883196 3.515067 7.930555 29 C 4.216990 7.983273 10.151253 3.516476 6.993790 30 C 5.076207 8.935594 11.027036 2.593290 8.020754 31 C 6.467120 10.104912 12.226489 1.169046 9.345560 32 H 3.324040 4.947182 5.917419 10.936337 2.138342 33 H 3.084280 2.717810 4.224583 9.604901 2.159665 34 H 4.037034 3.308238 3.924838 11.153274 2.202449 35 H 2.743695 5.335434 7.079619 9.256720 2.812323 36 H 4.020951 5.490823 6.759183 11.002988 2.756682 37 H 3.187646 6.413274 7.840378 10.020123 3.494225 38 H 3.838278 2.038673 4.131247 9.866702 1.932921 39 H 5.240010 3.573864 4.855017 11.538847 2.711059 40 H 7.610919 5.825224 5.183167 15.114441 4.721246 41 H 7.551753 5.213477 5.541954 13.995823 4.712569 42 H 6.457240 3.238486 2.154394 13.233517 3.899446 43 H 3.360556 7.262906 8.640215 7.730283 5.754007 44 H 7.314649 2.102199 2.147200 12.561999 4.908988 45 H 4.100114 8.276414 9.963810 5.639505 7.050078 46 H 2.452199 6.297029 8.460658 5.658890 4.963701 47 H 5.843761 9.823154 11.703645 3.494216 8.888557 48 H 4.849093 8.241514 10.472138 3.496450 7.363034 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178976 3.076509 1.394687 3.840834 4.498466 17 C 3.554207 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443555 5.892078 4.265235 2.218324 19 C 4.457025 4.381464 2.451974 4.860582 5.836916 20 C 4.733895 4.810156 2.440669 4.650780 6.150311 21 C 4.799305 2.533271 3.409322 5.987161 5.401159 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174818 6.523877 24 C 4.929267 5.612280 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016395 6.502305 6.177640 26 C 6.158812 6.676637 8.310785 6.602595 4.722288 27 C 5.217986 5.990166 7.112418 5.282627 4.125630 28 C 7.352488 7.846719 9.432077 7.661891 5.971454 29 C 6.581233 7.269510 8.390759 6.553405 5.510041 30 C 7.543391 8.116185 9.476994 7.649440 6.310358 31 C 8.914995 9.452436 10.782007 8.945767 7.717238 32 H 1.096379 2.809303 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176813 2.636240 34 H 2.731748 1.090952 2.896847 4.205598 3.037657 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229354 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739743 39 H 3.730397 3.896516 2.129708 3.573046 4.903322 40 H 5.176673 5.056830 3.427832 5.653409 6.488454 41 H 5.612639 5.724445 3.426226 5.347134 7.002658 42 H 4.941213 2.867765 3.712228 6.209785 5.539167 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457745 4.454050 4.810881 7.231133 7.034322 45 H 6.338840 6.761343 8.540902 6.942072 4.844964 46 H 4.567544 5.471496 6.301939 4.475491 3.721918 47 H 8.291874 8.708194 10.399956 8.656252 6.867475 48 H 7.049920 7.769070 8.674547 6.855081 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395866 4.142369 6.901443 4.112370 4.757985 22 C 6.637473 7.236831 1.376635 7.997548 8.513651 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931733 7.777553 1.464053 9.279222 9.145914 25 C 4.555262 4.141205 7.402564 5.147144 4.772815 26 C 9.119375 9.112919 2.504135 10.485824 10.482033 27 C 8.177472 7.608721 2.480616 9.467588 8.970197 28 C 10.328998 10.123770 3.773060 11.685437 11.502519 29 C 9.504395 8.787964 3.757788 10.777397 10.137615 30 C 10.511775 9.987393 4.271285 11.827916 11.355522 31 C 11.860749 11.212001 5.695518 13.161790 12.568883 32 H 2.769801 3.845162 4.308265 3.996910 4.817425 33 H 4.133940 4.468126 3.674708 5.458588 5.720900 34 H 2.955157 4.205162 4.693661 4.242412 5.208820 35 H 4.558668 3.783999 4.074853 5.578110 4.945090 36 H 3.377303 2.952940 5.332104 4.160201 3.806467 37 H 4.572874 4.587811 4.289062 5.535651 5.543292 38 H 3.977920 2.869580 4.925991 5.027858 4.181228 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303264 4.634472 7.132641 3.951455 5.137384 43 H 7.549011 8.268457 2.220627 8.900424 9.533497 44 H 5.435693 4.670059 8.140788 5.901948 5.185261 45 H 9.208056 9.472200 2.734129 10.582418 10.820461 46 H 7.442720 6.680482 2.669893 8.682173 8.022871 47 H 11.245543 11.139760 4.649465 12.613173 12.519471 48 H 9.872267 8.904766 4.627747 11.087071 10.215587 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722869 8.821896 0.000000 24 C 7.996778 2.533622 9.796994 0.000000 25 C 2.085474 7.657781 5.221335 8.220971 0.000000 26 C 8.975486 3.014771 11.080918 1.403953 9.264536 27 C 8.321540 3.777363 9.792281 1.403565 8.229492 28 C 10.092221 4.397544 12.196665 2.425998 10.185466 29 C 9.513385 4.954632 11.033944 2.425622 9.250079 30 C 10.345824 5.213842 12.184911 2.807356 10.186938 31 C 11.616275 6.613816 13.459100 4.231600 11.321735 32 H 4.772643 4.222299 4.852610 5.680370 5.927179 33 H 3.264011 3.769294 6.109435 4.736193 3.892636 34 H 2.652282 4.406685 5.197037 5.998943 4.134155 35 H 6.309799 4.890731 5.710082 4.854157 6.499099 36 H 5.958634 5.810163 4.312573 6.358183 6.442498 37 H 6.869783 4.717846 5.938927 5.299187 7.528154 38 H 3.745074 5.584298 5.076465 5.663494 3.233277 39 H 4.629566 7.201733 3.375180 7.383949 4.209395 40 H 4.574235 8.514415 2.162356 10.004797 5.852245 41 H 5.586785 9.381021 2.143889 9.809200 5.274918 42 H 1.081554 6.846024 4.821667 8.337678 3.146735 43 H 7.523379 1.080755 9.788468 2.939534 8.433294 44 H 3.129727 8.504565 5.764398 8.833678 1.080923 45 H 9.005015 2.708027 11.298373 2.163430 9.504579 46 H 7.782761 4.046318 8.907664 2.146451 7.601039 47 H 10.900591 5.056251 13.175969 3.410023 11.046199 48 H 9.934463 5.899852 11.211958 3.409771 9.474782 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512743 8.389324 33 H 5.735350 5.166381 6.872735 6.404062 7.171919 34 H 6.956579 6.575477 8.215446 7.894662 8.640309 35 H 6.226721 4.586530 7.153574 5.775486 6.968959 36 H 7.682810 6.278816 8.727843 7.515738 8.663369 37 H 6.519634 5.389823 7.583613 6.632977 7.641420 38 H 6.927848 5.446743 7.823049 6.541522 7.662194 39 H 8.748701 7.039746 9.653301 8.129166 9.385671 40 H 11.154116 10.297143 12.400799 11.633085 12.630126 41 H 11.172549 9.499909 12.119435 10.590056 11.862578 42 H 9.256850 8.806842 10.449853 10.052405 10.822180 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877920 8.708841 10.700177 9.626716 10.592059 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496295 3.322721 0.000000 34 H 10.015302 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705938 0.000000 36 H 9.932641 2.501376 4.733329 4.522686 1.773713 37 H 8.933014 2.490406 4.906461 4.844689 1.770885 38 H 8.846699 4.030152 2.546843 3.489040 3.451411 39 H 10.543553 4.291759 4.499010 4.655551 3.447617 40 H 13.989545 4.534225 6.139615 4.712631 6.464807 41 H 13.013345 5.791103 6.570404 6.212675 5.494456 42 H 12.137112 4.677305 3.659669 2.547463 6.692966 43 H 6.614332 5.159861 4.579378 5.161720 5.956007 44 H 11.643563 6.868877 4.780345 5.186066 7.113409 45 H 4.581467 6.831857 5.836675 6.879799 6.724149 46 H 4.597562 5.566275 4.771427 6.149451 3.667672 47 H 2.672229 8.948435 7.712737 9.011771 8.193168 48 H 2.672943 8.043782 6.960583 8.488087 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083325 4.625390 2.398787 0.000000 40 H 4.981855 6.206341 6.002939 4.952652 0.000000 41 H 4.464243 6.232585 4.736017 2.502791 4.298688 42 H 6.172134 6.983525 4.554548 5.284777 4.175693 43 H 6.857747 5.700977 6.556986 8.253641 9.350875 44 H 7.131934 8.289311 3.756048 4.579038 6.635387 45 H 8.023997 6.801496 7.374103 9.220029 11.163679 46 H 5.405974 4.698910 4.639173 6.058604 9.561184 47 H 9.732454 8.534013 8.815036 10.695680 13.291426 48 H 7.733717 6.990713 6.712424 8.144532 11.997707 41 42 43 44 45 41 H 0.000000 42 H 6.054768 0.000000 43 H 10.419954 7.491926 0.000000 44 H 5.486366 4.162769 9.282238 0.000000 45 H 11.585197 9.171546 2.222065 10.192529 0.000000 46 H 8.503497 8.320236 4.795484 8.055599 4.295547 47 H 13.159178 11.216395 4.678927 11.566474 2.457333 48 H 10.562774 10.552446 6.336886 9.750830 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933912 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925775919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2615 2159. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2813 2493. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 2 cycles NFock= 2 Conv=0.32D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000952 -0.000004775 -0.000002175 2 9 -0.000000646 -0.000003277 -0.000002952 3 9 0.000000490 0.000002491 -0.000004168 4 8 0.000000516 0.000002103 0.000000638 5 7 -0.000000392 -0.000001771 0.000003220 6 7 -0.000000099 -0.000000403 -0.000001017 7 7 0.000000051 0.000000572 0.000004454 8 7 -0.000000194 -0.000001758 0.000005041 9 7 0.000000636 0.000003284 0.000004601 10 6 -0.000000022 0.000000111 -0.000000687 11 6 -0.000000034 -0.000000477 -0.000002824 12 6 -0.000000355 -0.000002092 0.000001194 13 6 0.000000075 0.000000750 -0.000001657 14 6 0.000000404 0.000001728 -0.000004435 15 6 -0.000000315 -0.000001543 -0.000002006 16 6 -0.000000010 -0.000000922 -0.000002719 17 6 0.000000645 0.000003088 -0.000001342 18 6 -0.000000312 -0.000001872 -0.000000437 19 6 -0.000000073 -0.000000441 -0.000003477 20 6 0.000000884 0.000003755 -0.000002259 21 6 -0.000000785 -0.000002584 0.000003235 22 6 -0.000000872 -0.000004221 -0.000000892 23 6 0.000000462 0.000001981 -0.000003428 24 6 -0.000000147 -0.000000796 0.000000679 25 6 -0.000000168 0.000000246 0.000005487 26 6 -0.000000513 -0.000002214 0.000001263 27 6 0.000000329 0.000001707 0.000001094 28 6 -0.000000301 -0.000001188 0.000002339 29 6 0.000000521 0.000002756 0.000002095 30 6 0.000000248 0.000001335 0.000002692 31 6 0.000000448 0.000002387 0.000003758 32 1 -0.000000340 -0.000001866 -0.000003909 33 1 -0.000000469 -0.000002144 0.000002161 34 1 -0.000000768 -0.000003720 0.000000274 35 1 0.000000669 0.000003084 -0.000003371 36 1 0.000000587 0.000002489 -0.000005074 37 1 0.000000325 0.000001225 -0.000006044 38 1 0.000000438 0.000002254 0.000002230 39 1 0.000000891 0.000004462 -0.000000530 40 1 -0.000000344 -0.000001813 -0.000004400 41 1 0.000001145 0.000005556 -0.000002074 42 1 -0.000000881 -0.000004349 0.000002215 43 1 -0.000001173 -0.000005780 -0.000000552 44 1 0.000000245 0.000001578 0.000006986 45 1 -0.000000864 -0.000004158 0.000000983 46 1 0.000000572 0.000002815 0.000000599 47 1 -0.000000489 -0.000002297 0.000002785 48 1 0.000000939 0.000004706 0.000002406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006986 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000034 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 50 DE= -2.23D-11 DEPred=-1.28D-12 R= 1.74D+01 Trust test= 1.74D+01 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 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 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00102 0.00260 0.00281 0.00486 0.00517 Eigenvalues --- 0.00692 0.00993 0.01312 0.01510 0.01567 Eigenvalues --- 0.01590 0.01803 0.01883 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02213 0.02236 Eigenvalues --- 0.02248 0.02259 0.02268 0.02282 0.02364 Eigenvalues --- 0.02376 0.02460 0.03094 0.03342 0.03946 Eigenvalues --- 0.04834 0.04976 0.05281 0.05503 0.05636 Eigenvalues --- 0.05681 0.05845 0.05997 0.06341 0.06579 Eigenvalues --- 0.07279 0.08324 0.08404 0.09420 0.12020 Eigenvalues --- 0.14551 0.15748 0.15891 0.15963 0.15998 Eigenvalues --- 0.16001 0.16001 0.16005 0.16008 0.16013 Eigenvalues --- 0.16022 0.16086 0.16170 0.16377 0.17203 Eigenvalues --- 0.18070 0.19143 0.20103 0.21040 0.22020 Eigenvalues --- 0.22444 0.22902 0.23448 0.23840 0.24126 Eigenvalues --- 0.24279 0.24518 0.24743 0.24962 0.24970 Eigenvalues --- 0.25118 0.25608 0.26108 0.26628 0.26916 Eigenvalues --- 0.27837 0.28303 0.29842 0.31472 0.32242 Eigenvalues --- 0.32963 0.33520 0.33992 0.34038 0.34413 Eigenvalues --- 0.34452 0.34519 0.34583 0.34910 0.35356 Eigenvalues --- 0.35373 0.35426 0.35477 0.35507 0.35581 Eigenvalues --- 0.35682 0.35853 0.35973 0.36580 0.36678 Eigenvalues --- 0.37749 0.40916 0.41468 0.42030 0.42310 Eigenvalues --- 0.43232 0.43429 0.44985 0.45484 0.46126 Eigenvalues --- 0.46343 0.46734 0.47058 0.47388 0.47461 Eigenvalues --- 0.48003 0.48934 0.50900 0.51073 0.51337 Eigenvalues --- 0.52435 0.53027 0.54399 0.55477 0.59656 Eigenvalues --- 0.63370 0.64117 1.22534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.09523779D-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= 1.01537761D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 -0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 -0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 -0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 -0.00000 0.00000 -0.00000 -0.00000 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-0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D104 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D105 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D106 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D107 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D108 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D109 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D111 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D112 -0.00147 0.00000 0.00000 -0.00000 -0.00000 -0.00147 D113 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D114 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D120 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-1.049737D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472900 2.591664 2 9 0 -3.556752 -1.012211 1.734253 3 9 0 -6.955567 -0.992644 -1.493797 4 8 0 -0.810246 0.377281 -1.214067 5 7 0 -2.235619 1.998447 0.849178 6 7 0 1.595688 -1.030318 0.201466 7 7 0 -2.017946 2.782756 -0.241232 8 7 0 -3.912010 3.418888 0.836698 9 7 0 8.778247 0.623471 -1.724934 10 6 0 -1.520870 -0.153328 -0.117484 11 6 0 -0.845206 -1.510789 0.243364 12 6 0 -1.409800 0.829736 1.070457 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756613 -2.417716 -0.979191 15 6 0 0.511450 -1.321222 0.856838 16 6 0 -3.938724 -0.807459 0.446721 17 6 0 -3.444478 -0.186693 -1.787141 18 6 0 2.682265 -0.902063 1.038022 19 6 0 -5.273558 -1.016221 0.142528 20 6 0 -4.773422 -0.384851 -2.146439 21 6 0 -3.372119 2.383637 1.460536 22 6 0 2.406594 -1.104598 2.371479 23 6 0 -5.667465 -0.797249 -1.169842 24 6 0 3.989623 -0.576474 0.465083 25 6 0 -3.052089 3.614795 -0.192048 26 6 0 5.137299 -0.464391 1.265934 27 6 0 4.112196 -0.369039 -0.917646 28 6 0 6.366365 -0.156426 0.710283 29 6 0 5.337372 -0.060802 -1.484608 30 6 0 6.477966 0.048461 -0.674589 31 6 0 7.741153 0.364461 -1.251628 32 1 0 -1.489421 -1.977498 0.997828 33 1 0 -0.366614 1.145277 1.165276 34 1 0 -1.728067 0.376280 2.010276 35 1 0 -0.107646 -1.970311 -1.733199 36 1 0 -1.745555 -2.573577 -1.417948 37 1 0 -0.345413 -3.391305 -0.703501 38 1 0 -1.053965 1.317883 -1.280979 39 1 0 -2.721839 0.130886 -2.531347 40 1 0 -5.976835 -1.334806 0.901657 41 1 0 -5.117813 -0.224570 -3.161369 42 1 0 -3.750059 1.889226 2.345113 43 1 0 3.078934 -1.066116 3.216766 44 1 0 -3.177396 4.395988 -0.928547 45 1 0 5.071039 -0.621848 2.338292 46 1 0 3.225983 -0.453632 -1.537170 47 1 0 7.247357 -0.072889 1.337909 48 1 0 5.422588 0.097776 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509945 4.262227 6.302374 0.000000 5 N 4.898726 3.404823 6.059214 2.986110 0.000000 6 N 2.573896 5.375631 8.717757 3.126273 4.926648 7 N 5.813324 4.546673 6.340557 2.862037 1.360704 8 N 6.981352 4.535026 5.844320 4.803951 2.197292 9 N 9.353522 12.914861 15.818286 9.605248 11.393940 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134296 6.373595 2.385401 3.822957 12 C 3.504116 2.905650 6.375893 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420969 2.836822 14 C 3.988997 4.144756 6.381433 2.805361 5.003288 15 C 1.757641 4.173202 7.835164 2.986711 4.308904 16 C 5.198380 1.358515 3.591831 3.734863 3.306909 17 C 6.198211 3.618604 3.614326 2.754208 3.631302 18 C 2.544640 6.278711 9.965246 4.348133 5.712636 19 C 6.517991 2.341159 2.346757 4.868609 4.337817 20 C 7.357735 4.115049 2.357353 4.142092 4.592851 21 C 5.756750 3.411861 5.741817 4.212144 1.346759 22 C 1.711739 5.998008 10.129312 5.039858 5.787611 23 C 7.468804 3.596538 1.342510 4.997405 4.865175 24 C 3.977970 7.664753 11.126886 5.173774 6.747695 25 C 6.934397 5.037311 6.177393 4.068400 2.088865 26 C 4.693328 8.723873 12.415014 6.498623 7.784547 27 C 4.984116 8.139964 11.100280 4.987513 7.001529 28 C 6.068092 10.012450 13.528900 7.449276 8.868873 29 C 6.297498 9.506403 12.328210 6.169142 8.187628 30 C 6.767432 10.374157 13.498697 7.315545 9.058194 31 C 8.187175 11.766622 14.761232 8.551491 10.325661 32 H 2.794236 2.397490 6.087436 3.301325 4.048092 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145771 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983724 6.921500 2.504862 5.191145 36 H 4.849107 3.956598 5.445120 3.102247 5.126737 37 H 3.967021 4.681392 7.076177 3.831317 5.918879 38 H 5.102780 4.559047 6.341352 0.973965 2.529239 39 H 6.392782 4.494340 4.501476 2.334551 3.892576 40 H 6.936782 2.579551 2.610209 5.839621 5.010991 41 H 8.311511 5.198500 2.597706 4.765432 5.416026 42 H 5.622349 2.971339 5.772148 4.857596 2.131497 43 H 2.445901 6.799491 11.085396 6.069711 6.575826 44 H 7.890268 6.040118 6.605410 4.672785 3.129768 45 H 4.411811 8.657715 12.627812 6.943127 7.903838 46 H 4.921289 7.551140 10.195900 4.133516 6.444878 47 H 6.764165 10.852106 14.511636 8.464053 9.718855 48 H 7.126625 10.012740 12.471290 6.381488 8.593396 6 7 8 9 10 6 N 0.000000 7 N 5.271989 0.000000 8 N 7.108705 2.270258 0.000000 9 N 7.618083 11.109531 13.244581 0.000000 10 C 3.253270 2.980434 4.403265 10.452708 0.000000 11 C 2.488086 4.477128 5.836013 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566601 1.545948 13 C 4.677495 3.326721 4.136434 11.873858 1.529561 14 C 2.975255 5.401893 6.878949 10.035861 2.540488 15 C 1.299888 4.944314 6.483521 8.876222 2.538425 16 C 5.544324 4.129444 4.244386 12.980177 2.567535 17 C 5.483569 3.639018 4.483674 12.249704 2.547379 18 C 1.377290 6.107894 7.886420 6.864559 4.422911 19 C 6.869513 5.017818 4.691042 14.269871 3.859386 20 C 6.818712 4.610444 4.910150 13.595665 3.840489 21 C 6.157877 2.211129 1.323783 12.683721 3.514749 22 C 2.317767 6.443162 7.921000 7.769477 4.746033 23 C 7.395147 5.195935 4.988351 14.526017 4.326239 24 C 2.450795 6.919118 8.862100 5.400645 5.557334 25 C 6.582838 1.328216 1.355050 12.298561 4.068039 26 C 3.741173 8.000815 9.856677 4.835828 6.807482 27 C 2.832405 6.926037 9.045109 4.838266 5.693700 28 C 4.876674 8.935371 10.883191 3.515067 7.930554 29 C 4.216990 7.983264 10.151244 3.516476 6.993788 30 C 5.076207 8.935586 11.027029 2.593290 8.020752 31 C 6.467120 10.104904 12.226481 1.169046 9.345558 32 H 3.324040 4.947184 5.917422 10.936338 2.138342 33 H 3.084279 2.717811 4.224583 9.604899 2.159665 34 H 4.037036 3.308239 3.924839 11.153274 2.202449 35 H 2.743695 5.335434 7.079620 9.256720 2.812323 36 H 4.020951 5.490825 6.759186 11.002989 2.756682 37 H 3.187647 6.413274 7.840380 10.020126 3.494225 38 H 3.838274 2.038673 4.131247 9.866696 1.932921 39 H 5.240009 3.573864 4.855017 11.538844 2.711059 40 H 7.610918 5.825230 5.183178 15.114439 4.721246 41 H 7.551753 5.213480 5.541957 13.995820 4.712569 42 H 6.457241 3.238486 2.154394 13.233513 3.899448 43 H 3.360556 7.262902 8.640213 7.730283 5.754007 44 H 7.314646 2.102199 2.147201 12.561986 4.908989 45 H 4.100114 8.276411 9.963809 5.639505 7.050078 46 H 2.452199 6.297020 8.460650 5.658890 4.963698 47 H 5.843761 9.823149 11.703640 3.494216 8.888557 48 H 4.849093 8.241504 10.472128 3.496450 7.363032 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500933 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076510 1.394687 3.840831 4.498466 17 C 3.554208 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443555 5.892077 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860580 5.836916 20 C 4.733896 4.810156 2.440669 4.650781 6.150311 21 C 4.799307 2.533272 3.409325 5.987163 5.401161 22 C 3.907438 4.472043 6.144193 4.791362 2.435700 23 C 5.075478 5.078753 2.796743 5.174817 6.523877 24 C 4.929267 5.612279 7.043203 5.291772 3.578521 25 C 5.597457 3.470964 4.016398 6.502306 6.177640 26 C 6.158812 6.676637 8.310784 6.602595 4.722288 27 C 5.217985 5.990163 7.112416 5.282629 4.125630 28 C 7.352488 7.846718 9.432076 7.661891 5.971454 29 C 6.581232 7.269508 8.390757 6.553407 5.510041 30 C 7.543391 8.116183 9.476992 7.649441 6.310358 31 C 8.914995 9.452434 10.782005 8.945768 7.717238 32 H 1.096379 2.809302 2.637340 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896847 4.205598 3.037658 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427789 2.700145 3.759547 3.739741 39 H 3.730398 3.896516 2.129708 3.573048 4.903323 40 H 5.176672 5.056831 3.427832 5.653406 6.488454 41 H 5.612640 5.724445 3.426226 5.347135 7.002659 42 H 4.941216 2.867765 3.712231 6.209788 5.539169 43 H 4.943453 5.324436 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810885 7.231135 7.034321 45 H 6.338840 6.761343 8.540902 6.942071 4.844964 46 H 4.567544 5.471493 6.301936 4.475493 3.721918 47 H 8.291873 8.708193 10.399956 8.656252 6.867475 48 H 7.049920 7.769067 8.674544 6.855083 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006876 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395873 4.142370 6.901442 4.112377 4.757987 22 C 6.637473 7.236831 1.376635 7.997548 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931732 7.777551 1.464053 9.279221 9.145913 25 C 4.555269 4.141207 7.402560 5.147151 4.772819 26 C 9.119375 9.112919 2.504135 10.485824 10.482032 27 C 8.177470 7.608719 2.480616 9.467587 8.970194 28 C 10.328997 10.123769 3.773060 11.685436 11.502517 29 C 9.504393 8.787962 3.757788 10.777395 10.137612 30 C 10.511773 9.987391 4.271285 11.827914 11.355520 31 C 11.860747 11.211998 5.695518 13.161788 12.568880 32 H 2.769800 3.845163 4.308265 3.996910 4.817426 33 H 4.133941 4.468126 3.674706 5.458588 5.720900 34 H 2.955156 4.205161 4.693663 4.242411 5.208818 35 H 4.558666 3.784000 4.074853 5.578108 4.945090 36 H 3.377300 2.952941 5.332104 4.160198 3.806468 37 H 4.572872 4.587812 4.289063 5.535649 5.543293 38 H 3.977922 2.869583 4.925986 5.027861 4.181230 39 H 3.351148 1.084853 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303271 4.634473 7.132641 3.951462 5.137387 43 H 7.549011 8.268456 2.220627 8.900424 9.533497 44 H 5.435701 4.670062 8.140784 5.901957 5.185266 45 H 9.208057 9.472200 2.734129 10.582419 10.820461 46 H 7.442717 6.680479 2.669893 8.682171 8.022869 47 H 11.245542 11.139759 4.649465 12.613173 12.519470 48 H 9.872264 8.904763 4.627747 11.087068 10.215584 21 22 23 24 25 21 C 0.000000 22 C 6.811103 0.000000 23 C 4.722874 8.821897 0.000000 24 C 7.996776 2.533622 9.796993 0.000000 25 C 2.085474 7.657778 5.221341 8.220965 0.000000 26 C 8.975485 3.014771 11.080917 1.403953 9.264532 27 C 8.321535 3.777363 9.792279 1.403565 8.229484 28 C 10.092218 4.397543 12.196664 2.425998 10.185460 29 C 9.513379 4.954632 11.033942 2.425622 9.250069 30 C 10.345819 5.213842 12.184909 2.807356 10.186930 31 C 11.616270 6.613816 13.459098 4.231600 11.321725 32 H 4.772646 4.222299 4.852611 5.680371 5.927181 33 H 3.264011 3.769291 6.109436 4.736191 3.892637 34 H 2.652282 4.406687 5.197036 5.998945 4.134156 35 H 6.309801 4.890731 5.710081 4.854157 6.499100 36 H 5.958636 5.810163 4.312572 6.358183 6.442500 37 H 6.869786 4.717846 5.938926 5.299189 7.528155 38 H 3.745074 5.584294 5.076468 5.663488 3.233276 39 H 4.629566 7.201733 3.375180 7.383948 4.209395 40 H 4.574244 8.514415 2.162356 10.004796 5.852254 41 H 5.586787 9.381021 2.143888 9.809198 5.274921 42 H 1.081554 6.846025 4.821671 8.337677 3.146735 43 H 7.523378 1.080755 9.788468 2.939534 8.433290 44 H 3.129727 8.504561 5.764406 8.833670 1.080923 45 H 9.005015 2.708027 11.298373 2.163430 9.504576 46 H 7.782755 4.046318 8.907661 2.146451 7.601029 47 H 10.900589 5.056251 13.175969 3.410023 11.046193 48 H 9.934456 5.899852 11.211955 3.409771 9.474770 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735349 5.166378 6.872734 6.404059 7.171917 34 H 6.956581 6.575477 8.215448 7.894662 8.640309 35 H 6.226720 4.586531 7.153573 5.775487 6.968959 36 H 7.682810 6.278816 8.727843 7.515739 8.663369 37 H 6.519634 5.389826 7.583614 6.632980 7.641422 38 H 6.927843 5.446736 7.823044 6.541515 7.662188 39 H 8.748700 7.039744 9.653299 8.129163 9.385668 40 H 11.154116 10.297141 12.400798 11.633083 12.630125 41 H 11.172548 9.499906 12.119434 10.590053 11.862576 42 H 9.256850 8.806839 10.449852 10.052401 10.822177 43 H 2.899084 4.318207 4.232871 5.311697 5.285674 44 H 9.877913 8.708831 10.700169 9.626704 10.592049 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496293 3.322719 0.000000 34 H 10.015303 2.573378 1.777339 0.000000 35 H 8.202849 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501377 4.733328 4.522685 1.773713 37 H 8.933016 2.490406 4.906461 4.844690 1.770885 38 H 8.846693 4.030151 2.546842 3.489039 3.451412 39 H 10.543550 4.291761 4.499010 4.655550 3.447619 40 H 13.989544 4.534224 6.139616 4.712630 6.464805 41 H 13.013342 5.791105 6.570405 6.212673 5.494456 42 H 12.137109 4.677309 3.659668 2.547464 6.692968 43 H 6.614332 5.159862 4.579375 5.161722 5.956007 44 H 11.643552 6.868879 4.780345 5.186066 7.113409 45 H 4.581467 6.831857 5.836674 6.879803 6.724148 46 H 4.597562 5.566275 4.771423 6.149450 3.667673 47 H 2.672229 8.948435 7.712736 9.011774 8.193167 48 H 2.672943 8.043783 6.960579 8.488086 5.961140 36 37 38 39 40 36 H 0.000000 37 H 1.771866 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083328 4.625392 2.398789 0.000000 40 H 4.981852 6.206338 6.002942 4.952652 0.000000 41 H 4.464244 6.232586 4.736020 2.502791 4.298688 42 H 6.172137 6.983528 4.554548 5.284776 4.175701 43 H 6.857747 5.700978 6.556982 8.253641 9.350875 44 H 7.131936 8.289312 3.756048 4.579038 6.635397 45 H 8.023997 6.801496 7.374099 9.220029 11.163679 46 H 5.405975 4.698914 4.639165 6.058601 9.561182 47 H 9.732454 8.534014 8.815031 10.695679 13.291426 48 H 7.733718 6.990717 6.712416 8.144528 11.997704 41 42 43 44 45 41 H 0.000000 42 H 6.054769 0.000000 43 H 10.419955 7.491926 0.000000 44 H 5.486370 4.162769 9.282233 0.000000 45 H 11.585197 9.171548 2.222065 10.192525 0.000000 46 H 8.503494 8.320232 4.795484 8.055588 4.295547 47 H 13.159177 11.216395 4.678927 11.566467 2.457333 48 H 10.562770 10.552441 6.336886 9.750816 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933908 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2924023762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2743 1870. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2262 2047. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000924 -0.000004658 -0.000002152 2 9 -0.000000639 -0.000003238 -0.000002935 3 9 0.000000597 0.000002512 -0.000004150 4 8 0.000000350 0.000002189 0.000000569 5 7 -0.000000387 -0.000001517 0.000002874 6 7 -0.000000026 -0.000000343 -0.000001085 7 7 -0.000000035 0.000000193 0.000004523 8 7 -0.000000610 -0.000001588 0.000004950 9 7 0.000000610 0.000003271 0.000004612 10 6 0.000000072 0.000000168 -0.000000562 11 6 -0.000000087 -0.000000523 -0.000002824 12 6 -0.000000465 -0.000001950 0.000001204 13 6 0.000000241 0.000000784 -0.000001584 14 6 0.000000404 0.000001704 -0.000004432 15 6 -0.000000285 -0.000001604 -0.000001948 16 6 -0.000000225 -0.000000946 -0.000002651 17 6 0.000000679 0.000003135 -0.000001405 18 6 -0.000000426 -0.000001843 -0.000000375 19 6 -0.000000054 -0.000000406 -0.000003642 20 6 0.000000724 0.000003717 -0.000002239 21 6 -0.000000458 -0.000002864 0.000003283 22 6 -0.000000865 -0.000004323 -0.000000883 23 6 0.000000484 0.000001937 -0.000003262 24 6 -0.000000190 -0.000000793 0.000000649 25 6 0.000000196 0.000000210 0.000005693 26 6 -0.000000439 -0.000002215 0.000001303 27 6 0.000000348 0.000001716 0.000001072 28 6 -0.000000252 -0.000001179 0.000002256 29 6 0.000000584 0.000002773 0.000002111 30 6 0.000000258 0.000001323 0.000002714 31 6 0.000000390 0.000002392 0.000003781 32 1 -0.000000336 -0.000001898 -0.000003905 33 1 -0.000000482 -0.000002169 0.000002152 34 1 -0.000000767 -0.000003707 0.000000248 35 1 0.000000684 0.000003098 -0.000003390 36 1 0.000000561 0.000002480 -0.000005089 37 1 0.000000328 0.000001221 -0.000006039 38 1 0.000000442 0.000002239 0.000002195 39 1 0.000000952 0.000004489 -0.000000578 40 1 -0.000000294 -0.000001799 -0.000004428 41 1 0.000001176 0.000005564 -0.000002090 42 1 -0.000000958 -0.000004388 0.000002277 43 1 -0.000001197 -0.000005799 -0.000000578 44 1 0.000000217 0.000001580 0.000006984 45 1 -0.000000866 -0.000004155 0.000000979 46 1 0.000000566 0.000002809 0.000000597 47 1 -0.000000525 -0.000002298 0.000002776 48 1 0.000000929 0.000004695 0.000002425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006984 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000028 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 51 DE= 5.32D-11 DEPred=-1.05D-12 R=-5.07D+01 Trust test=-5.07D+01 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00261 0.00280 0.00486 0.00516 Eigenvalues --- 0.00691 0.00993 0.01311 0.01511 0.01566 Eigenvalues --- 0.01588 0.01803 0.01884 0.02030 0.02042 Eigenvalues --- 0.02116 0.02124 0.02131 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02213 0.02236 Eigenvalues --- 0.02248 0.02259 0.02268 0.02282 0.02364 Eigenvalues --- 0.02376 0.02460 0.03089 0.03346 0.03947 Eigenvalues --- 0.04835 0.04978 0.05282 0.05504 0.05636 Eigenvalues --- 0.05682 0.05846 0.05997 0.06360 0.06581 Eigenvalues --- 0.07291 0.08329 0.08405 0.09418 0.12016 Eigenvalues --- 0.14549 0.15750 0.15892 0.15964 0.15998 Eigenvalues --- 0.16001 0.16001 0.16005 0.16008 0.16013 Eigenvalues --- 0.16023 0.16087 0.16169 0.16388 0.17203 Eigenvalues --- 0.18090 0.19147 0.20071 0.21054 0.22022 Eigenvalues --- 0.22440 0.22910 0.23447 0.23840 0.24132 Eigenvalues --- 0.24285 0.24520 0.24744 0.24964 0.24972 Eigenvalues --- 0.25118 0.25623 0.26108 0.26633 0.26950 Eigenvalues --- 0.27838 0.28310 0.29844 0.31474 0.32248 Eigenvalues --- 0.32975 0.33516 0.33990 0.34041 0.34415 Eigenvalues --- 0.34456 0.34520 0.34582 0.34909 0.35357 Eigenvalues --- 0.35373 0.35427 0.35478 0.35507 0.35581 Eigenvalues --- 0.35683 0.35855 0.35972 0.36579 0.36674 Eigenvalues --- 0.37763 0.40919 0.41468 0.42029 0.42310 Eigenvalues --- 0.43215 0.43427 0.44985 0.45490 0.46121 Eigenvalues --- 0.46392 0.46735 0.47058 0.47396 0.47464 Eigenvalues --- 0.48001 0.48945 0.50928 0.51048 0.51345 Eigenvalues --- 0.52447 0.53029 0.54407 0.55461 0.59654 Eigenvalues --- 0.63364 0.64107 1.22547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-8.21589870D-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= 1.00927461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 -0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 -0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 -0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 0.00000 0.00000 0.00000 0.00000 1.86573 A3 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A4 1.91125 0.00000 0.00000 0.00000 0.00000 1.91125 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95266 -0.00000 0.00000 -0.00000 -0.00000 1.95266 A7 1.77915 -0.00000 0.00000 -0.00000 -0.00000 1.77915 A8 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A9 1.86424 0.00000 0.00000 0.00000 0.00000 1.86424 A10 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A11 1.93393 -0.00000 0.00000 -0.00000 -0.00000 1.93393 A12 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91332 0.00000 0.00000 -0.00000 -0.00000 1.91332 A14 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A15 1.93646 -0.00000 0.00000 0.00000 0.00000 1.93646 A16 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A17 1.84973 0.00000 0.00000 -0.00000 -0.00000 1.84973 A18 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A19 1.90995 -0.00000 0.00000 -0.00000 -0.00000 1.90995 A20 1.87927 -0.00000 0.00000 -0.00000 -0.00000 1.87927 A21 1.93353 -0.00000 0.00000 -0.00000 -0.00000 1.93353 A22 1.90104 0.00000 0.00000 0.00000 0.00000 1.90104 A23 1.87626 0.00000 0.00000 -0.00000 -0.00000 1.87626 A24 1.89497 0.00000 0.00000 0.00000 0.00000 1.89497 A25 1.95703 0.00000 0.00000 0.00000 0.00000 1.95703 A26 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A27 2.14224 0.00000 0.00000 0.00000 0.00000 2.14224 A28 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A29 2.02935 0.00000 0.00000 0.00000 0.00000 2.02935 A30 1.92286 -0.00000 0.00000 0.00000 0.00000 1.92286 A31 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A32 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A33 1.89578 -0.00000 0.00000 -0.00000 -0.00000 1.89578 A34 1.89241 0.00000 0.00000 -0.00000 -0.00000 1.89241 A35 1.89107 -0.00000 0.00000 -0.00000 -0.00000 1.89107 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11174 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A38 2.18477 0.00000 0.00000 -0.00000 -0.00000 2.18477 A39 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A40 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A41 2.16077 -0.00000 0.00000 -0.00000 -0.00000 2.16077 A42 2.13342 -0.00000 0.00000 -0.00000 -0.00000 2.13342 A43 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 A44 2.09551 0.00000 0.00000 -0.00000 -0.00000 2.09551 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A47 2.20260 0.00000 0.00000 -0.00000 -0.00000 2.20260 A48 2.04606 0.00000 0.00000 0.00000 0.00000 2.04606 A49 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A50 2.12368 -0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A53 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A54 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A55 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A56 2.21480 -0.00000 0.00000 -0.00000 -0.00000 2.21480 A57 1.92848 0.00000 0.00000 -0.00000 -0.00000 1.92848 A58 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A59 2.24950 0.00000 0.00000 0.00000 0.00000 2.24950 A60 2.06875 -0.00000 0.00000 -0.00000 -0.00000 2.06875 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A64 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A65 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A66 2.01711 0.00000 0.00000 0.00000 0.00000 2.01711 A67 2.11502 -0.00000 0.00000 -0.00000 -0.00000 2.11502 A68 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A69 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A71 2.07498 0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.11008 -0.00000 0.00000 0.00000 0.00000 2.11008 A73 2.07127 -0.00000 0.00000 0.00000 0.00000 2.07127 A74 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A75 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A78 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A79 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A80 2.08752 0.00000 0.00000 0.00000 0.00000 2.08752 A81 2.08666 0.00000 0.00000 0.00000 0.00000 2.08666 A82 2.09714 -0.00000 0.00000 0.00000 0.00000 2.09714 A83 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A84 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D2 -3.12644 -0.00000 0.00000 -0.00000 -0.00000 -3.12644 D3 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D4 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D5 -2.86609 -0.00000 0.00000 -0.00000 -0.00000 -2.86609 D6 -0.79097 0.00000 0.00000 -0.00000 -0.00000 -0.79098 D7 1.33403 -0.00000 0.00000 -0.00000 -0.00000 1.33402 D8 3.00406 0.00000 0.00000 0.00000 0.00000 3.00406 D9 0.01699 0.00000 0.00000 0.00000 0.00000 0.01699 D10 -1.03561 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.254862D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472897 2.591663 2 9 0 -3.556752 -1.012207 1.734254 3 9 0 -6.955567 -0.992644 -1.493795 4 8 0 -0.810247 0.377284 -1.214069 5 7 0 -2.235622 1.998447 0.849179 6 7 0 1.595689 -1.030316 0.201465 7 7 0 -2.017952 2.782755 -0.241232 8 7 0 -3.912016 3.418883 0.836700 9 7 0 8.778250 0.623465 -1.724932 10 6 0 -1.520869 -0.153326 -0.117485 11 6 0 -0.845205 -1.510787 0.243362 12 6 0 -1.409800 0.829737 1.070457 13 6 0 -2.986927 -0.390481 -0.483529 14 6 0 -0.756611 -2.417713 -0.979194 15 6 0 0.511451 -1.321220 0.856837 16 6 0 -3.938724 -0.807457 0.446722 17 6 0 -3.444479 -0.186693 -1.787141 18 6 0 2.682266 -0.902062 1.038021 19 6 0 -5.273558 -1.016219 0.142529 20 6 0 -4.773422 -0.384852 -2.146438 21 6 0 -3.372122 2.383633 1.460537 22 6 0 2.406595 -1.104598 2.371479 23 6 0 -5.667465 -0.797249 -1.169841 24 6 0 3.989624 -0.576474 0.465084 25 6 0 -3.052096 3.614792 -0.192047 26 6 0 5.137300 -0.464390 1.265935 27 6 0 4.112199 -0.369042 -0.917646 28 6 0 6.366367 -0.156426 0.710284 29 6 0 5.337375 -0.060806 -1.484608 30 6 0 6.477969 0.048458 -0.674588 31 6 0 7.741156 0.364457 -1.251626 32 1 0 -1.489420 -1.977497 0.997825 33 1 0 -0.366615 1.145281 1.165273 34 1 0 -1.728064 0.376281 2.010276 35 1 0 -0.107645 -1.970307 -1.733201 36 1 0 -1.745553 -2.573575 -1.417950 37 1 0 -0.345411 -3.391302 -0.703504 38 1 0 -1.053968 1.317885 -1.280981 39 1 0 -2.721840 0.130885 -2.531348 40 1 0 -5.976834 -1.334803 0.901658 41 1 0 -5.117813 -0.224571 -3.161368 42 1 0 -3.750060 1.889221 2.345115 43 1 0 3.078934 -1.066117 3.216766 44 1 0 -3.177406 4.395985 -0.928545 45 1 0 5.071038 -0.621844 2.338293 46 1 0 3.225986 -0.453637 -1.537171 47 1 0 7.247358 -0.072888 1.337911 48 1 0 5.422592 0.097769 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414895 0.000000 3 F 8.734407 4.687497 0.000000 4 O 4.509946 4.262227 6.302373 0.000000 5 N 4.898725 3.404818 6.059211 2.986110 0.000000 6 N 2.573896 5.375632 8.717758 3.126276 4.926650 7 N 5.813324 4.546668 6.340552 2.862037 1.360704 8 N 6.981351 4.535017 5.844313 4.803951 2.197292 9 N 9.353522 12.914862 15.818288 9.605252 11.393945 10 C 3.772981 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504115 2.905648 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836820 14 C 3.988998 4.144760 6.381433 2.805361 5.003288 15 C 1.757641 4.173203 7.835164 2.986712 4.308904 16 C 5.198378 1.358515 3.591831 3.734863 3.306905 17 C 6.198210 3.618604 3.614326 2.754207 3.631302 18 C 2.544640 6.278711 9.965246 4.348136 5.712638 19 C 6.517989 2.341159 2.346757 4.868609 4.337813 20 C 7.357734 4.115049 2.357353 4.142091 4.592850 21 C 5.756747 3.411853 5.741812 4.212144 1.346759 22 C 1.711739 5.998008 10.129312 5.039861 5.787612 23 C 7.468802 3.596538 1.342510 4.997404 4.865173 24 C 3.977970 7.664754 11.126887 5.173778 6.747698 25 C 6.934396 5.037304 6.177387 4.068400 2.088864 26 C 4.693328 8.723873 12.415015 6.498627 7.784550 27 C 4.984116 8.139965 11.100282 4.987519 7.001535 28 C 6.068092 10.012450 13.528901 7.449280 8.868877 29 C 6.297498 9.506405 12.328213 6.169147 8.187635 30 C 6.767432 10.374158 13.498699 7.315549 9.058199 31 C 8.187175 11.766623 14.761235 8.551496 10.325667 32 H 2.794236 2.397493 6.087436 3.301325 4.048092 33 H 3.183581 3.893003 7.419951 2.539271 2.078700 34 H 3.145768 2.312615 6.440439 3.352430 2.058442 35 H 4.436957 4.983727 6.921501 2.504862 5.191144 36 H 4.849107 3.956602 5.445121 3.102246 5.126736 37 H 3.967021 4.681396 7.076178 3.831317 5.918878 38 H 5.102782 4.559046 6.341349 0.973965 2.529239 39 H 6.392781 4.494340 4.501476 2.334550 3.892577 40 H 6.936780 2.579551 2.610208 5.839620 5.010986 41 H 8.311510 5.198500 2.597706 4.765431 5.416025 42 H 5.622346 2.971330 5.772145 4.857596 2.131497 43 H 2.445900 6.799491 11.085395 6.069714 6.575828 44 H 7.890268 6.040111 6.605402 4.672785 3.129768 45 H 4.411811 8.657714 12.627812 6.943130 7.903839 46 H 4.921289 7.551143 10.195903 4.133522 6.444885 47 H 6.764165 10.852106 14.511637 8.464057 9.718857 48 H 7.126625 10.012742 12.471293 6.381494 8.593403 6 7 8 9 10 6 N 0.000000 7 N 5.271992 0.000000 8 N 7.108707 2.270259 0.000000 9 N 7.618083 11.109540 13.244591 0.000000 10 C 3.253271 2.980433 4.403264 10.452711 0.000000 11 C 2.488086 4.477128 5.836011 10.051871 1.558663 12 C 3.639767 2.429950 3.608241 10.566603 1.545948 13 C 4.677496 3.326718 4.136430 11.873860 1.529561 14 C 2.975254 5.401892 6.878947 10.035859 2.540488 15 C 1.299888 4.944315 6.483521 8.876222 2.538425 16 C 5.544325 4.129439 4.244378 12.980179 2.567535 17 C 5.483570 3.639016 4.483672 12.249707 2.547378 18 C 1.377290 6.107898 7.886422 6.864559 4.422912 19 C 6.869514 5.017813 4.691034 14.269873 3.859386 20 C 6.818713 4.610441 4.910146 13.595668 3.840489 21 C 6.157877 2.211129 1.323783 12.683728 3.514748 22 C 2.317768 6.443166 7.921002 7.769477 4.746033 23 C 7.395147 5.195930 4.988344 14.526019 4.326239 24 C 2.450795 6.919124 8.862105 5.400645 5.557336 25 C 6.582841 1.328216 1.355050 12.298572 4.068038 26 C 3.741173 8.000821 9.856681 4.835828 6.807483 27 C 2.832404 6.926046 9.045116 4.838266 5.693702 28 C 4.876674 8.935378 10.883197 3.515067 7.930555 29 C 4.216990 7.983274 10.151253 3.516476 6.993790 30 C 5.076207 8.935595 11.027037 2.593290 8.020754 31 C 6.467120 10.104913 12.226490 1.169046 9.345560 32 H 3.324040 4.947183 5.917420 10.936337 2.138342 33 H 3.084280 2.717811 4.224583 9.604901 2.159665 34 H 4.037035 3.308238 3.924838 11.153274 2.202449 35 H 2.743695 5.335434 7.079619 9.256720 2.812323 36 H 4.020951 5.490823 6.759183 11.002988 2.756682 37 H 3.187646 6.413273 7.840378 10.020123 3.494225 38 H 3.838278 2.038673 4.131248 9.866703 1.932921 39 H 5.240010 3.573864 4.855018 11.538848 2.711059 40 H 7.610919 5.825224 5.183168 15.114441 4.721246 41 H 7.551753 5.213478 5.541954 13.995824 4.712569 42 H 6.457241 3.238486 2.154394 13.233517 3.899447 43 H 3.360556 7.262907 8.640215 7.730283 5.754008 44 H 7.314649 2.102199 2.147201 12.562000 4.908988 45 H 4.100114 8.276414 9.963811 5.639505 7.050078 46 H 2.452199 6.297030 8.460659 5.658890 4.963702 47 H 5.843761 9.823154 11.703645 3.494216 8.888558 48 H 4.849093 8.241515 10.472139 3.496450 7.363035 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840833 4.498466 17 C 3.554207 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443555 5.892078 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860582 5.836916 20 C 4.733895 4.810156 2.440669 4.650780 6.150311 21 C 4.799305 2.533271 3.409323 5.987162 5.401160 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612280 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016395 6.502305 6.177640 26 C 6.158812 6.676637 8.310785 6.602595 4.722288 27 C 5.217986 5.990166 7.112419 5.282627 4.125630 28 C 7.352488 7.846719 9.432077 7.661891 5.971454 29 C 6.581233 7.269511 8.390760 6.553405 5.510041 30 C 7.543391 8.116186 9.476994 7.649440 6.310358 31 C 8.914995 9.452436 10.782007 8.945766 7.717238 32 H 1.096379 2.809303 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176813 2.636240 34 H 2.731749 1.090952 2.896847 4.205598 3.037657 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229354 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739743 39 H 3.730397 3.896516 2.129708 3.573046 4.903322 40 H 5.176673 5.056831 3.427832 5.653409 6.488454 41 H 5.612639 5.724445 3.426226 5.347134 7.002658 42 H 4.941214 2.867765 3.712229 6.209786 5.539167 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457745 4.454050 4.810882 7.231133 7.034322 45 H 6.338840 6.761343 8.540902 6.942072 4.844964 46 H 4.567544 5.471497 6.301939 4.475491 3.721918 47 H 8.291874 8.708194 10.399957 8.656252 6.867475 48 H 7.049920 7.769070 8.674547 6.855081 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395867 4.142369 6.901444 4.112371 4.757985 22 C 6.637473 7.236831 1.376635 7.997548 8.513651 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931733 7.777553 1.464053 9.279222 9.145914 25 C 4.555263 4.141205 7.402564 5.147144 4.772815 26 C 9.119375 9.112920 2.504135 10.485824 10.482033 27 C 8.177472 7.608721 2.480616 9.467589 8.970197 28 C 10.328998 10.123771 3.773060 11.685437 11.502519 29 C 9.504395 8.787965 3.757788 10.777397 10.137615 30 C 10.511775 9.987394 4.271285 11.827916 11.355523 31 C 11.860749 11.212001 5.695518 13.161790 12.568883 32 H 2.769801 3.845162 4.308265 3.996910 4.817425 33 H 4.133940 4.468126 3.674708 5.458588 5.720900 34 H 2.955157 4.205162 4.693661 4.242412 5.208820 35 H 4.558667 3.783999 4.074853 5.578109 4.945090 36 H 3.377302 2.952940 5.332104 4.160201 3.806467 37 H 4.572874 4.587811 4.289062 5.535651 5.543292 38 H 3.977920 2.869581 4.925991 5.027858 4.181228 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303265 4.634472 7.132641 3.951457 5.137385 43 H 7.549011 8.268457 2.220627 8.900423 9.533497 44 H 5.435694 4.670059 8.140789 5.901949 5.185261 45 H 9.208056 9.472201 2.734129 10.582418 10.820461 46 H 7.442720 6.680482 2.669893 8.682174 8.022872 47 H 11.245543 11.139761 4.649465 12.613173 12.519471 48 H 9.872267 8.904767 4.627747 11.087071 10.215588 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722870 8.821896 0.000000 24 C 7.996779 2.533622 9.796994 0.000000 25 C 2.085474 7.657781 5.221335 8.220971 0.000000 26 C 8.975487 3.014771 11.080918 1.403953 9.264537 27 C 8.321540 3.777363 9.792282 1.403565 8.229493 28 C 10.092222 4.397544 12.196665 2.425998 10.185467 29 C 9.513385 4.954632 11.033944 2.425622 9.250079 30 C 10.345825 5.213842 12.184911 2.807356 10.186939 31 C 11.616275 6.613816 13.459100 4.231600 11.321735 32 H 4.772643 4.222299 4.852610 5.680370 5.927179 33 H 3.264011 3.769294 6.109435 4.736193 3.892636 34 H 2.652282 4.406685 5.197037 5.998944 4.134155 35 H 6.309799 4.890731 5.710082 4.854157 6.499099 36 H 5.958634 5.810163 4.312573 6.358183 6.442498 37 H 6.869784 4.717846 5.938926 5.299187 7.528154 38 H 3.745074 5.584298 5.076465 5.663494 3.233277 39 H 4.629566 7.201734 3.375180 7.383949 4.209395 40 H 4.574236 8.514414 2.162356 10.004797 5.852245 41 H 5.586786 9.381021 2.143888 9.809200 5.274919 42 H 1.081554 6.846024 4.821668 8.337678 3.146735 43 H 7.523379 1.080755 9.788468 2.939534 8.433294 44 H 3.129727 8.504565 5.764399 8.833678 1.080923 45 H 9.005015 2.708027 11.298373 2.163430 9.504579 46 H 7.782762 4.046318 8.907664 2.146451 7.601039 47 H 10.900591 5.056251 13.175969 3.410023 11.046199 48 H 9.934464 5.899852 11.211958 3.409771 9.474782 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134679 8.069223 7.512743 8.389323 33 H 5.735351 5.166381 6.872735 6.404062 7.171920 34 H 6.956579 6.575478 8.215447 7.894662 8.640309 35 H 6.226720 4.586530 7.153573 5.775486 6.968959 36 H 7.682810 6.278815 8.727842 7.515738 8.663369 37 H 6.519633 5.389823 7.583612 6.632977 7.641420 38 H 6.927848 5.446743 7.823049 6.541523 7.662195 39 H 8.748702 7.039747 9.653301 8.129167 9.385671 40 H 11.154116 10.297143 12.400799 11.633085 12.630126 41 H 11.172550 9.499909 12.119436 10.590057 11.862579 42 H 9.256850 8.806842 10.449853 10.052405 10.822180 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877920 8.708842 10.700177 9.626717 10.592060 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496296 3.322721 0.000000 34 H 10.015302 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705938 0.000000 36 H 9.932640 2.501376 4.733329 4.522686 1.773713 37 H 8.933013 2.490406 4.906461 4.844689 1.770885 38 H 8.846700 4.030152 2.546843 3.489040 3.451411 39 H 10.543554 4.291759 4.499010 4.655551 3.447617 40 H 13.989546 4.534224 6.139615 4.712631 6.464807 41 H 13.013345 5.791103 6.570404 6.212675 5.494456 42 H 12.137112 4.677306 3.659668 2.547463 6.692967 43 H 6.614332 5.159861 4.579378 5.161721 5.956007 44 H 11.643564 6.868877 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836675 6.879800 6.724149 46 H 4.597562 5.566275 4.771428 6.149452 3.667672 47 H 2.672229 8.948435 7.712737 9.011772 8.193168 48 H 2.672943 8.043782 6.960583 8.488087 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954808 4.797080 0.000000 39 H 3.083325 4.625390 2.398787 0.000000 40 H 4.981855 6.206341 6.002940 4.952652 0.000000 41 H 4.464242 6.232584 4.736018 2.502791 4.298688 42 H 6.172135 6.983526 4.554548 5.284777 4.175694 43 H 6.857747 5.700977 6.556987 8.253641 9.350874 44 H 7.131934 8.289311 3.756048 4.579038 6.635388 45 H 8.023997 6.801496 7.374103 9.220030 11.163679 46 H 5.405974 4.698910 4.639174 6.058604 9.561184 47 H 9.732454 8.534013 8.815036 10.695681 13.291426 48 H 7.733717 6.990712 6.712425 8.144533 11.997707 41 42 43 44 45 41 H 0.000000 42 H 6.054769 0.000000 43 H 10.419955 7.491926 0.000000 44 H 5.486367 4.162769 9.282238 0.000000 45 H 11.585197 9.171546 2.222065 10.192530 0.000000 46 H 8.503498 8.320237 4.795484 8.055599 4.295547 47 H 13.159178 11.216395 4.678927 11.566475 2.457333 48 H 10.562774 10.552447 6.336886 9.750831 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933912 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925254755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2321 1753. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 2 cycles NFock= 2 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 -0.000000910 -0.000004752 -0.000002162 2 9 -0.000000633 -0.000003265 -0.000002961 3 9 0.000000493 0.000002491 -0.000004173 4 8 0.000000457 0.000002194 0.000000644 5 7 -0.000000418 -0.000001466 0.000002844 6 7 -0.000000029 -0.000000372 -0.000001057 7 7 -0.000000118 0.000000367 0.000004800 8 7 -0.000000592 -0.000001539 0.000005141 9 7 0.000000686 0.000003297 0.000004578 10 6 -0.000000023 0.000000158 -0.000000656 11 6 -0.000000098 -0.000000478 -0.000002856 12 6 -0.000000454 -0.000001944 0.000001250 13 6 0.000000082 0.000000723 -0.000001670 14 6 0.000000407 0.000001711 -0.000004452 15 6 -0.000000333 -0.000001579 -0.000001966 16 6 -0.000000013 -0.000000921 -0.000002727 17 6 0.000000672 0.000003094 -0.000001330 18 6 -0.000000338 -0.000001884 -0.000000351 19 6 -0.000000052 -0.000000437 -0.000003499 20 6 0.000000880 0.000003754 -0.000002259 21 6 -0.000000402 -0.000003025 0.000003374 22 6 -0.000000875 -0.000004233 -0.000000926 23 6 0.000000445 0.000001975 -0.000003414 24 6 -0.000000147 -0.000000793 0.000000681 25 6 0.000000277 0.000000147 0.000005240 26 6 -0.000000449 -0.000002207 0.000001270 27 6 0.000000376 0.000001725 0.000001045 28 6 -0.000000284 -0.000001165 0.000002169 29 6 0.000000665 0.000002775 0.000002186 30 6 0.000000357 0.000001361 0.000002646 31 6 0.000000109 0.000002303 0.000003912 32 1 -0.000000333 -0.000001869 -0.000003904 33 1 -0.000000506 -0.000002184 0.000002157 34 1 -0.000000744 -0.000003727 0.000000244 35 1 0.000000671 0.000003087 -0.000003370 36 1 0.000000593 0.000002492 -0.000005069 37 1 0.000000327 0.000001222 -0.000006039 38 1 0.000000468 0.000002175 0.000002223 39 1 0.000000880 0.000004455 -0.000000514 40 1 -0.000000347 -0.000001816 -0.000004390 41 1 0.000001154 0.000005559 -0.000002076 42 1 -0.000000945 -0.000004315 0.000002230 43 1 -0.000001200 -0.000005782 -0.000000588 44 1 0.000000180 0.000001643 0.000006973 45 1 -0.000000871 -0.000004157 0.000000969 46 1 0.000000568 0.000002811 0.000000606 47 1 -0.000000542 -0.000002306 0.000002779 48 1 0.000000911 0.000004694 0.000002447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006973 RMS 0.000002396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000044 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 52 Trust test= 0.00D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00102 0.00260 0.00279 0.00486 0.00517 Eigenvalues --- 0.00692 0.00993 0.01312 0.01510 0.01567 Eigenvalues --- 0.01588 0.01803 0.01884 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02213 0.02236 Eigenvalues --- 0.02248 0.02259 0.02268 0.02282 0.02362 Eigenvalues --- 0.02376 0.02460 0.03094 0.03344 0.03947 Eigenvalues --- 0.04833 0.04979 0.05283 0.05504 0.05636 Eigenvalues --- 0.05682 0.05845 0.05998 0.06348 0.06581 Eigenvalues --- 0.07280 0.08328 0.08405 0.09417 0.12022 Eigenvalues --- 0.14547 0.15747 0.15890 0.15962 0.15998 Eigenvalues --- 0.16001 0.16001 0.16005 0.16008 0.16013 Eigenvalues --- 0.16027 0.16088 0.16167 0.16380 0.17206 Eigenvalues --- 0.18084 0.19142 0.20100 0.21051 0.22021 Eigenvalues --- 0.22442 0.22908 0.23447 0.23843 0.24127 Eigenvalues --- 0.24281 0.24521 0.24742 0.24963 0.24977 Eigenvalues --- 0.25121 0.25634 0.26109 0.26642 0.26918 Eigenvalues --- 0.27839 0.28304 0.29844 0.31476 0.32243 Eigenvalues --- 0.32964 0.33510 0.33973 0.34037 0.34413 Eigenvalues --- 0.34459 0.34521 0.34582 0.34908 0.35358 Eigenvalues --- 0.35373 0.35430 0.35476 0.35507 0.35580 Eigenvalues --- 0.35684 0.35855 0.35969 0.36583 0.36663 Eigenvalues --- 0.37764 0.40917 0.41470 0.42021 0.42311 Eigenvalues --- 0.43196 0.43426 0.44988 0.45489 0.46114 Eigenvalues --- 0.46522 0.46735 0.47071 0.47374 0.47465 Eigenvalues --- 0.48000 0.48952 0.50922 0.51050 0.51279 Eigenvalues --- 0.52437 0.53034 0.54399 0.55500 0.59681 Eigenvalues --- 0.63377 0.64088 1.22535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.37758631D-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= 1.01810963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 -0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 -0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 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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=-1.121454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472898 2.591664 2 9 0 -3.556752 -1.012210 1.734253 3 9 0 -6.955567 -0.992648 -1.493797 4 8 0 -0.810246 0.377283 -1.214067 5 7 0 -2.235620 1.998448 0.849178 6 7 0 1.595688 -1.030317 0.201466 7 7 0 -2.017949 2.782756 -0.241232 8 7 0 -3.912011 3.418889 0.836699 9 7 0 8.778248 0.623468 -1.724934 10 6 0 -1.520870 -0.153327 -0.117484 11 6 0 -0.845206 -1.510787 0.243364 12 6 0 -1.409801 0.829737 1.070457 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756612 -2.417715 -0.979191 15 6 0 0.511450 -1.321221 0.856838 16 6 0 -3.938724 -0.807459 0.446721 17 6 0 -3.444478 -0.186694 -1.787141 18 6 0 2.682266 -0.902062 1.038022 19 6 0 -5.273558 -1.016222 0.142528 20 6 0 -4.773422 -0.384854 -2.146439 21 6 0 -3.372119 2.383637 1.460537 22 6 0 2.406595 -1.104597 2.371479 23 6 0 -5.667465 -0.797251 -1.169843 24 6 0 3.989624 -0.576474 0.465084 25 6 0 -3.052091 3.614795 -0.192048 26 6 0 5.137300 -0.464393 1.265934 27 6 0 4.112196 -0.369037 -0.917646 28 6 0 6.366366 -0.156429 0.710283 29 6 0 5.337372 -0.060801 -1.484608 30 6 0 6.477967 0.048460 -0.674589 31 6 0 7.741154 0.364459 -1.251627 32 1 0 -1.489421 -1.977497 0.997827 33 1 0 -0.366615 1.145279 1.165275 34 1 0 -1.728067 0.376281 2.010276 35 1 0 -0.107646 -1.970310 -1.733199 36 1 0 -1.745554 -2.573576 -1.417948 37 1 0 -0.345412 -3.391303 -0.703501 38 1 0 -1.053966 1.317884 -1.280980 39 1 0 -2.721839 0.130885 -2.531348 40 1 0 -5.976835 -1.334807 0.901657 41 1 0 -5.117812 -0.224573 -3.161369 42 1 0 -3.750058 1.889227 2.345115 43 1 0 3.078934 -1.066115 3.216766 44 1 0 -3.177399 4.395988 -0.928547 45 1 0 5.071040 -0.621852 2.338291 46 1 0 3.225983 -0.453629 -1.537169 47 1 0 7.247359 -0.072895 1.337908 48 1 0 5.422588 0.097778 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509946 4.262227 6.302374 0.000000 5 N 4.898726 3.404822 6.059215 2.986109 0.000000 6 N 2.573896 5.375631 8.717757 3.126274 4.926649 7 N 5.813324 4.546672 6.340557 2.862037 1.360704 8 N 6.981352 4.535025 5.844322 4.803952 2.197292 9 N 9.353521 12.914861 15.818286 9.605249 11.393942 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134297 6.373595 2.385401 3.822956 12 C 3.504117 2.905649 6.375893 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420969 2.836823 14 C 3.988997 4.144757 6.381432 2.805362 5.003288 15 C 1.757641 4.173202 7.835164 2.986711 4.308904 16 C 5.198379 1.358515 3.591831 3.734863 3.306909 17 C 6.198211 3.618604 3.614326 2.754208 3.631303 18 C 2.544640 6.278711 9.965246 4.348134 5.712637 19 C 6.517990 2.341159 2.346757 4.868609 4.337817 20 C 7.357735 4.115049 2.357353 4.142092 4.592852 21 C 5.756749 3.411860 5.741819 4.212144 1.346759 22 C 1.711739 5.998008 10.129312 5.039859 5.787612 23 C 7.468804 3.596538 1.342510 4.997405 4.865176 24 C 3.977970 7.664754 11.126887 5.173775 6.747697 25 C 6.934397 5.037310 6.177394 4.068400 2.088864 26 C 4.693328 8.723874 12.415015 6.498625 7.784551 27 C 4.984116 8.139964 11.100280 4.987514 7.001530 28 C 6.068092 10.012451 13.528900 7.449278 8.868876 29 C 6.297498 9.506403 12.328211 6.169143 8.187630 30 C 6.767432 10.374157 13.498698 7.315546 9.058197 31 C 8.187174 11.766622 14.761232 8.551492 10.325663 32 H 2.794236 2.397491 6.087436 3.301325 4.048092 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145771 2.312615 6.440439 3.352430 2.058442 35 H 4.436956 4.983725 6.921500 2.504862 5.191145 36 H 4.849107 3.956598 5.445119 3.102247 5.126737 37 H 3.967021 4.681393 7.076176 3.831317 5.918878 38 H 5.102781 4.559047 6.341352 0.973965 2.529239 39 H 6.392781 4.494340 4.501476 2.334551 3.892577 40 H 6.936782 2.579551 2.610209 5.839621 5.010991 41 H 8.311511 5.198500 2.597706 4.765432 5.416027 42 H 5.622349 2.971339 5.772152 4.857597 2.131497 43 H 2.445900 6.799491 11.085396 6.069712 6.575827 44 H 7.890269 6.040117 6.605411 4.672785 3.129768 45 H 4.411811 8.657716 12.627813 6.943130 7.903842 46 H 4.921289 7.551140 10.195900 4.133516 6.444877 47 H 6.764164 10.852107 14.511636 8.464056 9.718858 48 H 7.126625 10.012740 12.471290 6.381489 8.593397 6 7 8 9 10 6 N 0.000000 7 N 5.271990 0.000000 8 N 7.108706 2.270258 0.000000 9 N 7.618082 11.109534 13.244584 0.000000 10 C 3.253271 2.980433 4.403266 10.452709 0.000000 11 C 2.488086 4.477128 5.836013 10.051870 1.558663 12 C 3.639768 2.429950 3.608241 10.566602 1.545948 13 C 4.677496 3.326721 4.136435 11.873859 1.529561 14 C 2.975255 5.401893 6.878949 10.035859 2.540488 15 C 1.299888 4.944314 6.483521 8.876221 2.538425 16 C 5.544324 4.129443 4.244386 12.980177 2.567535 17 C 5.483569 3.639018 4.483676 12.249705 2.547378 18 C 1.377290 6.107896 7.886421 6.864558 4.422912 19 C 6.869513 5.017817 4.691044 14.269872 3.859386 20 C 6.818712 4.610444 4.910153 13.595665 3.840489 21 C 6.157877 2.211129 1.323783 12.683723 3.514749 22 C 2.317767 6.443164 7.921001 7.769477 4.746033 23 C 7.395147 5.195934 4.988353 14.526017 4.326239 24 C 2.450795 6.919121 8.862102 5.400644 5.557335 25 C 6.582839 1.328216 1.355051 12.298565 4.068039 26 C 3.741173 8.000820 9.856681 4.835828 6.807484 27 C 2.832404 6.926039 9.045110 4.838266 5.693700 28 C 4.876674 8.935375 10.883195 3.515066 7.930555 29 C 4.216990 7.983267 10.151246 3.516476 6.993788 30 C 5.076207 8.935589 11.027032 2.593289 8.020753 31 C 6.467119 10.104907 12.226484 1.169046 9.345559 32 H 3.324040 4.947183 5.917422 10.936337 2.138342 33 H 3.084279 2.717811 4.224582 9.604900 2.159665 34 H 4.037036 3.308238 3.924838 11.153275 2.202448 35 H 2.743695 5.335434 7.079621 9.256719 2.812323 36 H 4.020951 5.490824 6.759187 11.002987 2.756682 37 H 3.187647 6.413274 7.840381 10.020124 3.494225 38 H 3.838275 2.038673 4.131248 9.866698 1.932921 39 H 5.240010 3.573865 4.855020 11.538845 2.711059 40 H 7.610919 5.825229 5.183179 15.114439 4.721246 41 H 7.551753 5.213481 5.541960 13.995821 4.712569 42 H 6.457242 3.238486 2.154394 13.233514 3.899449 43 H 3.360556 7.262904 8.640213 7.730283 5.754007 44 H 7.314647 2.102199 2.147201 12.561991 4.908989 45 H 4.100114 8.276416 9.963813 5.639504 7.050080 46 H 2.452199 6.297020 8.460650 5.658890 4.963698 47 H 5.843761 9.823154 11.703644 3.494216 8.888558 48 H 4.849093 8.241505 10.472129 3.496449 7.363032 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054448 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178974 3.076510 1.394687 3.840831 4.498466 17 C 3.554207 3.652248 1.396526 3.585367 4.891538 18 C 3.666754 4.443556 5.892078 4.265235 2.218324 19 C 4.457024 4.381465 2.451974 4.860580 5.836916 20 C 4.733895 4.810156 2.440669 4.650779 6.150311 21 C 4.799307 2.533271 3.409327 5.987164 5.401160 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078754 2.796742 5.174816 6.523877 24 C 4.929267 5.612280 7.043204 5.291772 3.578521 25 C 5.597457 3.470963 4.016398 6.502306 6.177640 26 C 6.158812 6.676639 8.310785 6.602594 4.722288 27 C 5.217985 5.990164 7.112417 5.282628 4.125630 28 C 7.352488 7.846721 9.432077 7.661890 5.971454 29 C 6.581232 7.269509 8.390757 6.553406 5.510041 30 C 7.543391 8.116185 9.476993 7.649440 6.310358 31 C 8.914994 9.452435 10.782005 8.945766 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896847 4.205598 3.037658 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700145 3.759547 3.739742 39 H 3.730397 3.896516 2.129708 3.573047 4.903323 40 H 5.176672 5.056831 3.427832 5.653406 6.488454 41 H 5.612639 5.724446 3.426226 5.347134 7.002658 42 H 4.941217 2.867765 3.712233 6.209789 5.539169 43 H 4.943453 5.324438 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810885 7.231135 7.034321 45 H 6.338840 6.761346 8.540904 6.942070 4.844964 46 H 4.567544 5.471493 6.301936 4.475493 3.721918 47 H 8.291873 8.708196 10.399957 8.656251 6.867475 48 H 7.049920 7.769067 8.674544 6.855083 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395874 4.142372 6.901443 4.112379 4.757990 22 C 6.637473 7.236831 1.376635 7.997548 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777552 1.464053 9.279222 9.145913 25 C 4.555269 4.141208 7.402562 5.147152 4.772820 26 C 9.119376 9.112920 2.504135 10.485825 10.482033 27 C 8.177471 7.608719 2.480616 9.467587 8.970194 28 C 10.328998 10.123770 3.773060 11.685437 11.502518 29 C 9.504393 8.787962 3.757788 10.777395 10.137612 30 C 10.511774 9.987392 4.271285 11.827915 11.355521 31 C 11.860747 11.211999 5.695517 13.161788 12.568880 32 H 2.769800 3.845163 4.308265 3.996909 4.817425 33 H 4.133941 4.468127 3.674707 5.458588 5.720900 34 H 2.955156 4.205162 4.693663 4.242411 5.208819 35 H 4.558666 3.783999 4.074853 5.578107 4.945089 36 H 3.377300 2.952940 5.332104 4.160198 3.806466 37 H 4.572871 4.587811 4.289062 5.535648 5.543292 38 H 3.977922 2.869582 4.925988 5.027860 4.181230 39 H 3.351148 1.084853 6.558333 3.869978 2.150146 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303273 4.634476 7.132642 3.951465 5.137390 43 H 7.549011 8.268457 2.220627 8.900424 9.533497 44 H 5.435700 4.670063 8.140786 5.901957 5.185267 45 H 9.208058 9.472202 2.734129 10.582420 10.820462 46 H 7.442717 6.680479 2.669893 8.682171 8.022868 47 H 11.245543 11.139760 4.649465 12.613174 12.519471 48 H 9.872264 8.904763 4.627746 11.087068 10.215584 21 22 23 24 25 21 C 0.000000 22 C 6.811103 0.000000 23 C 4.722876 8.821896 0.000000 24 C 7.996777 2.533622 9.796993 0.000000 25 C 2.085475 7.657780 5.221342 8.220967 0.000000 26 C 8.975487 3.014771 11.080918 1.403953 9.264536 27 C 8.321535 3.777363 9.792280 1.403565 8.229485 28 C 10.092221 4.397543 12.196664 2.425998 10.185464 29 C 9.513380 4.954632 11.033942 2.425622 9.250071 30 C 10.345821 5.213842 12.184909 2.807356 10.186933 31 C 11.616271 6.613815 13.459098 4.231599 11.321728 32 H 4.772646 4.222299 4.852610 5.680370 5.927181 33 H 3.264010 3.769292 6.109436 4.736192 3.892636 34 H 2.652282 4.406688 5.197036 5.998946 4.134156 35 H 6.309801 4.890730 5.710081 4.854157 6.499100 36 H 5.958637 5.810163 4.312571 6.358183 6.442500 37 H 6.869786 4.717846 5.938925 5.299187 7.528155 38 H 3.745074 5.584295 5.076467 5.663491 3.233277 39 H 4.629568 7.201733 3.375180 7.383948 4.209396 40 H 4.574245 8.514415 2.162356 10.004797 5.852254 41 H 5.586790 9.381021 2.143888 9.809199 5.274923 42 H 1.081554 6.846025 4.821674 8.337678 3.146735 43 H 7.523378 1.080755 9.788468 2.939534 8.433291 44 H 3.129727 8.504563 5.764407 8.833674 1.080923 45 H 9.005018 2.708027 11.298374 2.163429 9.504581 46 H 7.782755 4.046318 8.907661 2.146451 7.601029 47 H 10.900592 5.056251 13.175969 3.410022 11.046198 48 H 9.934456 5.899852 11.211955 3.409771 9.474771 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788662 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414591 1.404388 1.403219 0.000000 31 C 3.715530 3.717377 2.451623 2.452201 1.424244 32 H 6.802558 6.134680 8.069223 7.512743 8.389323 33 H 5.735352 5.166379 6.872736 6.404060 7.171919 34 H 6.956583 6.575477 8.215450 7.894662 8.640310 35 H 6.226720 4.586531 7.153573 5.775487 6.968958 36 H 7.682809 6.278816 8.727842 7.515739 8.663369 37 H 6.519632 5.389826 7.583612 6.632979 7.641421 38 H 6.927847 5.446737 7.823047 6.541517 7.662191 39 H 8.748701 7.039744 9.653300 8.129164 9.385669 40 H 11.154116 10.297141 12.400799 11.633083 12.630125 41 H 11.172549 9.499906 12.119435 10.590054 11.862577 42 H 9.256851 8.806839 10.449853 10.052402 10.822178 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877918 8.708833 10.700174 9.626707 10.592053 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392732 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148182 3.408057 1.085039 2.156554 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496294 3.322719 0.000000 34 H 10.015303 2.573378 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705939 0.000000 36 H 9.932640 2.501376 4.733328 4.522685 1.773713 37 H 8.933014 2.490406 4.906460 4.844689 1.770885 38 H 8.846695 4.030152 2.546843 3.489040 3.451411 39 H 10.543551 4.291760 4.499011 4.655550 3.447618 40 H 13.989544 4.534224 6.139616 4.712630 6.464805 41 H 13.013342 5.791104 6.570405 6.212674 5.494455 42 H 12.137109 4.677309 3.659667 2.547463 6.692969 43 H 6.614331 5.159861 4.579376 5.161723 5.956006 44 H 11.643556 6.868879 4.780345 5.186066 7.113409 45 H 4.581466 6.831856 5.836678 6.879805 6.724147 46 H 4.597561 5.566275 4.771423 6.149450 3.667674 47 H 2.672229 8.948434 7.712739 9.011776 8.193166 48 H 2.672943 8.043782 6.960579 8.488086 5.961140 36 37 38 39 40 36 H 0.000000 37 H 1.771866 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083326 4.625391 2.398789 0.000000 40 H 4.981852 6.206338 6.002942 4.952652 0.000000 41 H 4.464242 6.232584 4.736020 2.502791 4.298688 42 H 6.172138 6.983529 4.554549 5.284779 4.175704 43 H 6.857747 5.700977 6.556984 8.253641 9.350875 44 H 7.131936 8.289312 3.756048 4.579040 6.635397 45 H 8.023996 6.801493 7.374103 9.220030 11.163680 46 H 5.405976 4.698915 4.639165 6.058600 9.561182 47 H 9.732452 8.534012 8.815035 10.695680 13.291427 48 H 7.733718 6.990716 6.712417 8.144528 11.997704 41 42 43 44 45 41 H 0.000000 42 H 6.054773 0.000000 43 H 10.419955 7.491926 0.000000 44 H 5.486372 4.162770 9.282235 0.000000 45 H 11.585198 9.171550 2.222066 10.192531 0.000000 46 H 8.503494 8.320232 4.795484 8.055588 4.295547 47 H 13.159178 11.216397 4.678927 11.566473 2.457332 48 H 10.562770 10.552441 6.336886 9.750818 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933908 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2923561085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 959. Iteration 1 A*A^-1 deviation from orthogonality is 4.20D-15 for 1334 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2713 41. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000945 -0.000004670 -0.000002153 2 9 -0.000000634 -0.000003249 -0.000002909 3 9 0.000000603 0.000002513 -0.000004145 4 8 0.000000390 0.000002126 0.000000572 5 7 -0.000000358 -0.000001644 0.000003013 6 7 -0.000000045 -0.000000362 -0.000001053 7 7 0.000000047 0.000000305 0.000004365 8 7 -0.000000419 -0.000001706 0.000004927 9 7 0.000000549 0.000003256 0.000004640 10 6 0.000000090 0.000000133 -0.000000597 11 6 -0.000000067 -0.000000514 -0.000002817 12 6 -0.000000433 -0.000002059 0.000001176 13 6 0.000000228 0.000000808 -0.000001587 14 6 0.000000405 0.000001707 -0.000004430 15 6 -0.000000302 -0.000001594 -0.000001974 16 6 -0.000000211 -0.000000938 -0.000002647 17 6 0.000000632 0.000003128 -0.000001436 18 6 -0.000000379 -0.000001829 -0.000000409 19 6 -0.000000064 -0.000000414 -0.000003613 20 6 0.000000763 0.000003722 -0.000002230 21 6 -0.000000682 -0.000002641 0.000003239 22 6 -0.000000861 -0.000004314 -0.000000899 23 6 0.000000457 0.000001942 -0.000003317 24 6 -0.000000204 -0.000000800 0.000000676 25 6 -0.000000016 0.000000265 0.000005785 26 6 -0.000000564 -0.000002238 0.000001304 27 6 0.000000261 0.000001689 0.000001145 28 6 -0.000000299 -0.000001224 0.000002549 29 6 0.000000336 0.000002745 0.000001960 30 6 0.000000121 0.000001290 0.000002777 31 6 0.000000930 0.000002527 0.000003535 32 1 -0.000000341 -0.000001893 -0.000003901 33 1 -0.000000428 -0.000002145 0.000002152 34 1 -0.000000780 -0.000003710 0.000000274 35 1 0.000000684 0.000003100 -0.000003387 36 1 0.000000560 0.000002479 -0.000005091 37 1 0.000000327 0.000001226 -0.000006038 38 1 0.000000426 0.000002288 0.000002213 39 1 0.000000956 0.000004491 -0.000000572 40 1 -0.000000302 -0.000001802 -0.000004420 41 1 0.000001175 0.000005563 -0.000002084 42 1 -0.000000922 -0.000004381 0.000002235 43 1 -0.000001180 -0.000005795 -0.000000559 44 1 0.000000242 0.000001525 0.000007023 45 1 -0.000000853 -0.000004151 0.000000977 46 1 0.000000577 0.000002814 0.000000591 47 1 -0.000000438 -0.000002285 0.000002797 48 1 0.000000967 0.000004714 0.000002346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007023 RMS 0.000002395 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 0.000000045 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 53 DE= 3.27D-11 DEPred=-1.12D-12 R=-2.92D+01 Trust test=-2.92D+01 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00280 0.00486 0.00517 Eigenvalues --- 0.00691 0.00993 0.01312 0.01510 0.01566 Eigenvalues --- 0.01587 0.01803 0.01884 0.02030 0.02042 Eigenvalues --- 0.02116 0.02124 0.02131 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02213 0.02236 Eigenvalues --- 0.02248 0.02259 0.02268 0.02282 0.02362 Eigenvalues --- 0.02376 0.02460 0.03091 0.03347 0.03947 Eigenvalues --- 0.04836 0.04981 0.05285 0.05504 0.05636 Eigenvalues --- 0.05682 0.05845 0.05996 0.06364 0.06583 Eigenvalues --- 0.07289 0.08326 0.08405 0.09417 0.12015 Eigenvalues --- 0.14542 0.15746 0.15892 0.15962 0.15998 Eigenvalues --- 0.16001 0.16001 0.16005 0.16008 0.16013 Eigenvalues --- 0.16026 0.16088 0.16164 0.16389 0.17211 Eigenvalues --- 0.18114 0.19144 0.20072 0.21056 0.22022 Eigenvalues --- 0.22440 0.22917 0.23448 0.23847 0.24134 Eigenvalues --- 0.24288 0.24523 0.24744 0.24964 0.24979 Eigenvalues --- 0.25123 0.25645 0.26109 0.26654 0.26937 Eigenvalues --- 0.27840 0.28309 0.29846 0.31481 0.32254 Eigenvalues --- 0.32975 0.33504 0.33971 0.34036 0.34414 Eigenvalues --- 0.34461 0.34522 0.34582 0.34908 0.35357 Eigenvalues --- 0.35373 0.35432 0.35478 0.35509 0.35580 Eigenvalues --- 0.35684 0.35855 0.35970 0.36583 0.36650 Eigenvalues --- 0.37782 0.40919 0.41467 0.42098 0.42312 Eigenvalues --- 0.43190 0.43444 0.44995 0.45486 0.46118 Eigenvalues --- 0.46464 0.46734 0.47079 0.47372 0.47460 Eigenvalues --- 0.47998 0.48960 0.50941 0.51084 0.51251 Eigenvalues --- 0.52434 0.53033 0.54401 0.55481 0.59658 Eigenvalues --- 0.63373 0.64076 1.22552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.38165784D-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= 1.00866595D-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 3.32146 0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 0.00000 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2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00200 D103 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D104 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D105 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D106 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D107 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D108 -3.13974 -0.00000 0.00000 0.00000 0.00000 -3.13974 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D111 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D112 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00147 D113 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D114 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D115 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D117 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D120 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.111025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472897 2.591663 2 9 0 -3.556752 -1.012207 1.734254 3 9 0 -6.955567 -0.992645 -1.493795 4 8 0 -0.810248 0.377285 -1.214069 5 7 0 -2.235622 1.998447 0.849179 6 7 0 1.595689 -1.030316 0.201464 7 7 0 -2.017953 2.782756 -0.241231 8 7 0 -3.912016 3.418884 0.836702 9 7 0 8.778251 0.623464 -1.724932 10 6 0 -1.520870 -0.153326 -0.117485 11 6 0 -0.845205 -1.510786 0.243362 12 6 0 -1.409800 0.829738 1.070456 13 6 0 -2.986927 -0.390481 -0.483529 14 6 0 -0.756611 -2.417713 -0.979195 15 6 0 0.511451 -1.321220 0.856836 16 6 0 -3.938724 -0.807457 0.446722 17 6 0 -3.444479 -0.186693 -1.787141 18 6 0 2.682266 -0.902062 1.038021 19 6 0 -5.273558 -1.016219 0.142529 20 6 0 -4.773422 -0.384852 -2.146438 21 6 0 -3.372121 2.383633 1.460538 22 6 0 2.406594 -1.104597 2.371478 23 6 0 -5.667465 -0.797249 -1.169841 24 6 0 3.989624 -0.576474 0.465084 25 6 0 -3.052097 3.614793 -0.192045 26 6 0 5.137299 -0.464388 1.265935 27 6 0 4.112199 -0.369044 -0.917647 28 6 0 6.366366 -0.156425 0.710285 29 6 0 5.337376 -0.060808 -1.484608 30 6 0 6.477969 0.048458 -0.674588 31 6 0 7.741157 0.364456 -1.251626 32 1 0 -1.489420 -1.977497 0.997825 33 1 0 -0.366615 1.145281 1.165273 34 1 0 -1.728064 0.376281 2.010276 35 1 0 -0.107645 -1.970307 -1.733201 36 1 0 -1.745553 -2.573574 -1.417951 37 1 0 -0.345410 -3.391302 -0.703505 38 1 0 -1.053968 1.317886 -1.280981 39 1 0 -2.721840 0.130885 -2.531348 40 1 0 -5.976834 -1.334803 0.901658 41 1 0 -5.117813 -0.224572 -3.161368 42 1 0 -3.750059 1.889221 2.345116 43 1 0 3.078933 -1.066116 3.216766 44 1 0 -3.177407 4.395986 -0.928543 45 1 0 5.071038 -0.621841 2.338293 46 1 0 3.225987 -0.453639 -1.537171 47 1 0 7.247357 -0.072886 1.337912 48 1 0 5.422593 0.097765 -2.554609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414894 0.000000 3 F 8.734406 4.687497 0.000000 4 O 4.509946 4.262227 6.302373 0.000000 5 N 4.898724 3.404817 6.059212 2.986110 0.000000 6 N 2.573896 5.375631 8.717758 3.126276 4.926650 7 N 5.813323 4.546668 6.340553 2.862037 1.360704 8 N 6.981350 4.535017 5.844314 4.803952 2.197292 9 N 9.353522 12.914863 15.818289 9.605253 11.393947 10 C 3.772980 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504115 2.905648 6.375893 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836821 14 C 3.988998 4.144760 6.381433 2.805361 5.003288 15 C 1.757641 4.173202 7.835163 2.986713 4.308904 16 C 5.198378 1.358515 3.591831 3.734863 3.306906 17 C 6.198209 3.618604 3.614326 2.754207 3.631302 18 C 2.544640 6.278711 9.965246 4.348136 5.712638 19 C 6.517989 2.341159 2.346757 4.868609 4.337813 20 C 7.357734 4.115049 2.357353 4.142091 4.592850 21 C 5.756746 3.411853 5.741814 4.212144 1.346759 22 C 1.711739 5.998007 10.129311 5.039861 5.787612 23 C 7.468802 3.596538 1.342510 4.997404 4.865173 24 C 3.977970 7.664753 11.126887 5.173778 6.747699 25 C 6.934396 5.037304 6.177388 4.068400 2.088864 26 C 4.693328 8.723872 12.415015 6.498626 7.784549 27 C 4.984116 8.139966 11.100283 4.987520 7.001536 28 C 6.068092 10.012450 13.528901 7.449280 8.868876 29 C 6.297498 9.506405 12.328214 6.169148 8.187636 30 C 6.767432 10.374158 13.498700 7.315550 9.058200 31 C 8.187175 11.766623 14.761236 8.551497 10.325668 32 H 2.794236 2.397493 6.087435 3.301325 4.048092 33 H 3.183580 3.893003 7.419951 2.539271 2.078700 34 H 3.145767 2.312615 6.440440 3.352430 2.058442 35 H 4.436957 4.983727 6.921501 2.504862 5.191145 36 H 4.849107 3.956602 5.445121 3.102246 5.126736 37 H 3.967022 4.681396 7.076177 3.831317 5.918878 38 H 5.102782 4.559046 6.341350 0.973965 2.529239 39 H 6.392780 4.494340 4.501476 2.334550 3.892577 40 H 6.936780 2.579551 2.610209 5.839620 5.010987 41 H 8.311509 5.198500 2.597706 4.765431 5.416026 42 H 5.622344 2.971330 5.772147 4.857596 2.131497 43 H 2.445900 6.799490 11.085395 6.069714 6.575828 44 H 7.890268 6.040111 6.605403 4.672785 3.129768 45 H 4.411811 8.657713 12.627811 6.943129 7.903837 46 H 4.921289 7.551143 10.195904 4.133524 6.444887 47 H 6.764165 10.852105 14.511636 8.464057 9.718857 48 H 7.126625 10.012743 12.471294 6.381495 8.593405 6 7 8 9 10 6 N 0.000000 7 N 5.271992 0.000000 8 N 7.108707 2.270259 0.000000 9 N 7.618083 11.109542 13.244592 0.000000 10 C 3.253272 2.980433 4.403264 10.452711 0.000000 11 C 2.488086 4.477128 5.836011 10.051871 1.558663 12 C 3.639767 2.429950 3.608241 10.566604 1.545948 13 C 4.677496 3.326718 4.136431 11.873861 1.529561 14 C 2.975254 5.401893 6.878947 10.035859 2.540488 15 C 1.299888 4.944315 6.483521 8.876222 2.538425 16 C 5.544325 4.129439 4.244379 12.980179 2.567535 17 C 5.483570 3.639016 4.483673 12.249708 2.547378 18 C 1.377290 6.107899 7.886422 6.864559 4.422912 19 C 6.869514 5.017813 4.691035 14.269874 3.859386 20 C 6.818713 4.610441 4.910148 13.595669 3.840489 21 C 6.157877 2.211129 1.323783 12.683729 3.514748 22 C 2.317767 6.443166 7.921001 7.769478 4.746033 23 C 7.395147 5.195930 4.988346 14.526020 4.326239 24 C 2.450795 6.919125 8.862105 5.400645 5.557336 25 C 6.582841 1.328216 1.355051 12.298574 4.068038 26 C 3.741173 8.000820 9.856680 4.835829 6.807483 27 C 2.832404 6.926048 9.045118 4.838267 5.693703 28 C 4.876674 8.935378 10.883196 3.515067 7.930555 29 C 4.216990 7.983276 10.151255 3.516477 6.993791 30 C 5.076207 8.935596 11.027038 2.593290 8.020754 31 C 6.467120 10.104914 12.226491 1.169046 9.345561 32 H 3.324040 4.947182 5.917420 10.936337 2.138342 33 H 3.084280 2.717811 4.224583 9.604902 2.159665 34 H 4.037034 3.308238 3.924838 11.153275 2.202449 35 H 2.743694 5.335434 7.079620 9.256720 2.812323 36 H 4.020951 5.490823 6.759184 11.002988 2.756682 37 H 3.187646 6.413274 7.840378 10.020123 3.494225 38 H 3.838278 2.038674 4.131248 9.866704 1.932921 39 H 5.240010 3.573865 4.855019 11.538849 2.711059 40 H 7.610919 5.825224 5.183168 15.114441 4.721246 41 H 7.551754 5.213478 5.541956 13.995825 4.712569 42 H 6.457241 3.238486 2.154394 13.233517 3.899447 43 H 3.360556 7.262906 8.640214 7.730283 5.754007 44 H 7.314650 2.102199 2.147201 12.562003 4.908988 45 H 4.100114 8.276413 9.963809 5.639505 7.050078 46 H 2.452199 6.297032 8.460662 5.658891 4.963703 47 H 5.843761 9.823154 11.703644 3.494217 8.888558 48 H 4.849093 8.241518 10.472141 3.496450 7.363036 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840833 4.498466 17 C 3.554207 3.652248 1.396526 3.585367 4.891538 18 C 3.666754 4.443555 5.892078 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860582 5.836916 20 C 4.733895 4.810156 2.440669 4.650780 6.150311 21 C 4.799305 2.533271 3.409323 5.987162 5.401159 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612280 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016395 6.502306 6.177641 26 C 6.158812 6.676637 8.310785 6.602595 4.722288 27 C 5.217986 5.990167 7.112419 5.282627 4.125630 28 C 7.352488 7.846719 9.432077 7.661891 5.971454 29 C 6.581233 7.269512 8.390760 6.553405 5.510041 30 C 7.543392 8.116186 9.476995 7.649440 6.310358 31 C 8.914995 9.452437 10.782008 8.945767 7.717239 32 H 1.096379 2.809303 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176812 2.636239 34 H 2.731748 1.090952 2.896847 4.205598 3.037656 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229354 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739743 39 H 3.730396 3.896516 2.129708 3.573046 4.903323 40 H 5.176673 5.056831 3.427832 5.653409 6.488454 41 H 5.612639 5.724446 3.426226 5.347134 7.002658 42 H 4.941214 2.867765 3.712229 6.209786 5.539167 43 H 4.943453 5.324437 7.137459 5.843312 3.496614 44 H 6.457746 4.454050 4.810882 7.231134 7.034322 45 H 6.338840 6.761342 8.540902 6.942072 4.844964 46 H 4.567544 5.471498 6.301940 4.475490 3.721918 47 H 8.291874 8.708193 10.399956 8.656252 6.867475 48 H 7.049920 7.769072 8.674548 6.855080 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395867 4.142370 6.901443 4.112372 4.757987 22 C 6.637472 7.236831 1.376635 7.997547 8.513651 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931733 7.777553 1.464053 9.279222 9.145915 25 C 4.555263 4.141206 7.402564 5.147145 4.772816 26 C 9.119375 9.112920 2.504135 10.485824 10.482033 27 C 8.177473 7.608722 2.480616 9.467589 8.970198 28 C 10.328997 10.123771 3.773060 11.685437 11.502519 29 C 9.504396 8.787966 3.757788 10.777397 10.137616 30 C 10.511775 9.987394 4.271285 11.827916 11.355523 31 C 11.860749 11.212002 5.695518 13.161791 12.568884 32 H 2.769801 3.845162 4.308265 3.996909 4.817424 33 H 4.133940 4.468126 3.674708 5.458588 5.720900 34 H 2.955157 4.205163 4.693661 4.242412 5.208820 35 H 4.558668 3.783999 4.074853 5.578110 4.945090 36 H 3.377303 2.952940 5.332104 4.160201 3.806467 37 H 4.572874 4.587811 4.289062 5.535651 5.543292 38 H 3.977921 2.869581 4.925991 5.027859 4.181229 39 H 3.351148 1.084854 6.558334 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303266 4.634473 7.132640 3.951458 5.137387 43 H 7.549010 8.268456 2.220627 8.900423 9.533497 44 H 5.435694 4.670060 8.140789 5.901949 5.185262 45 H 9.208056 9.472200 2.734129 10.582418 10.820461 46 H 7.442721 6.680484 2.669893 8.682174 8.022873 47 H 11.245542 11.139761 4.649465 12.613173 12.519471 48 H 9.872267 8.904768 4.627747 11.087072 10.215589 21 22 23 24 25 21 C 0.000000 22 C 6.811103 0.000000 23 C 4.722871 8.821896 0.000000 24 C 7.996778 2.533622 9.796994 0.000000 25 C 2.085474 7.657781 5.221336 8.220972 0.000000 26 C 8.975485 3.014771 11.080918 1.403953 9.264536 27 C 8.321541 3.777363 9.792282 1.403565 8.229495 28 C 10.092221 4.397543 12.196665 2.425998 10.185467 29 C 9.513386 4.954632 11.033945 2.425622 9.250082 30 C 10.345825 5.213842 12.184912 2.807357 10.186940 31 C 11.616276 6.613816 13.459101 4.231600 11.321737 32 H 4.772643 4.222299 4.852610 5.680370 5.927179 33 H 3.264011 3.769293 6.109435 4.736193 3.892636 34 H 2.652282 4.406684 5.197038 5.998943 4.134155 35 H 6.309800 4.890731 5.710082 4.854157 6.499100 36 H 5.958635 5.810163 4.312573 6.358183 6.442498 37 H 6.869784 4.717846 5.938926 5.299187 7.528154 38 H 3.745074 5.584298 5.076465 5.663494 3.233277 39 H 4.629567 7.201734 3.375180 7.383950 4.209396 40 H 4.574237 8.514414 2.162356 10.004797 5.852246 41 H 5.586788 9.381021 2.143888 9.809200 5.274920 42 H 1.081554 6.846022 4.821669 8.337678 3.146735 43 H 7.523378 1.080755 9.788467 2.939534 8.433293 44 H 3.129727 8.504565 5.764400 8.833679 1.080923 45 H 9.005013 2.708027 11.298372 2.163430 9.504577 46 H 7.782764 4.046318 8.907665 2.146451 7.601042 47 H 10.900590 5.056251 13.175969 3.410023 11.046198 48 H 9.934465 5.899852 11.211959 3.409771 9.474785 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134679 8.069223 7.512743 8.389324 33 H 5.735350 5.166382 6.872735 6.404063 7.171920 34 H 6.956578 6.575478 8.215446 7.894663 8.640309 35 H 6.226721 4.586530 7.153574 5.775485 6.968958 36 H 7.682810 6.278815 8.727843 7.515738 8.663369 37 H 6.519634 5.389822 7.583612 6.632976 7.641419 38 H 6.927848 5.446745 7.823049 6.541524 7.662196 39 H 8.748702 7.039748 9.653302 8.129168 9.385672 40 H 11.154115 10.297143 12.400799 11.633086 12.630126 41 H 11.172550 9.499910 12.119436 10.590058 11.862580 42 H 9.256848 8.806843 10.449852 10.052406 10.822180 43 H 2.899084 4.318207 4.232871 5.311697 5.285674 44 H 9.877920 8.708845 10.700178 9.626720 10.592062 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401697 47 H 2.147277 3.873561 1.084914 3.408049 2.157971 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496296 3.322721 0.000000 34 H 10.015303 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263227 4.705938 0.000000 36 H 9.932641 2.501376 4.733329 4.522686 1.773713 37 H 8.933013 2.490406 4.906461 4.844689 1.770885 38 H 8.846701 4.030152 2.546842 3.489040 3.451411 39 H 10.543555 4.291759 4.499010 4.655551 3.447617 40 H 13.989546 4.534224 6.139615 4.712631 6.464808 41 H 13.013347 5.791103 6.570404 6.212675 5.494456 42 H 12.137113 4.677306 3.659668 2.547463 6.692967 43 H 6.614332 5.159861 4.579378 5.161720 5.956006 44 H 11.643567 6.868877 4.780345 5.186066 7.113409 45 H 4.581467 6.831857 5.836673 6.879798 6.724149 46 H 4.597562 5.566274 4.771429 6.149453 3.667671 47 H 2.672230 8.948435 7.712737 9.011771 8.193168 48 H 2.672943 8.043782 6.960584 8.488088 5.961138 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954808 4.797080 0.000000 39 H 3.083325 4.625390 2.398788 0.000000 40 H 4.981855 6.206341 6.002940 4.952652 0.000000 41 H 4.464242 6.232584 4.736018 2.502791 4.298688 42 H 6.172135 6.983526 4.554548 5.284778 4.175695 43 H 6.857747 5.700977 6.556986 8.253641 9.350874 44 H 7.131934 8.289312 3.756049 4.579040 6.635388 45 H 8.023998 6.801497 7.374102 9.220030 11.163678 46 H 5.405973 4.698908 4.639176 6.058606 9.561185 47 H 9.732454 8.534014 8.815036 10.695681 13.291426 48 H 7.733716 6.990711 6.712426 8.144534 11.997707 41 42 43 44 45 41 H 0.000000 42 H 6.054770 0.000000 43 H 10.419954 7.491924 0.000000 44 H 5.486368 4.162769 9.282238 0.000000 45 H 11.585197 9.171544 2.222065 10.192528 0.000000 46 H 8.503499 8.320238 4.795484 8.055603 4.295547 47 H 13.159179 11.216394 4.678927 11.566475 2.457333 48 H 10.562776 10.552448 6.336886 9.750835 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933912 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2924772981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2619 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1352 250. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000964 -0.000004757 -0.000002162 2 9 -0.000000613 -0.000003271 -0.000002920 3 9 0.000000649 0.000002518 -0.000004147 4 8 0.000000502 0.000002059 0.000000610 5 7 -0.000000249 -0.000001835 0.000003155 6 7 -0.000000158 -0.000000405 -0.000001018 7 7 0.000000043 0.000000452 0.000004520 8 7 -0.000000151 -0.000001611 0.000004790 9 7 0.000000568 0.000003268 0.000004632 10 6 0.000000071 0.000000135 -0.000000626 11 6 -0.000000028 -0.000000487 -0.000002812 12 6 -0.000000434 -0.000002015 0.000001164 13 6 0.000000219 0.000000737 -0.000001468 14 6 0.000000422 0.000001722 -0.000004417 15 6 -0.000000252 -0.000001534 -0.000002046 16 6 -0.000000342 -0.000000981 -0.000002750 17 6 0.000000639 0.000003124 -0.000001483 18 6 -0.000000407 -0.000001881 -0.000000485 19 6 0.000000015 -0.000000384 -0.000003655 20 6 0.000000701 0.000003715 -0.000002244 21 6 -0.000000710 -0.000002636 0.000003215 22 6 -0.000000887 -0.000004249 -0.000000819 23 6 0.000000391 0.000001916 -0.000003207 24 6 -0.000000157 -0.000000788 0.000000620 25 6 -0.000000360 0.000000320 0.000005676 26 6 -0.000000385 -0.000002194 0.000001287 27 6 0.000000382 0.000001726 0.000001028 28 6 -0.000000242 -0.000001160 0.000002201 29 6 0.000000602 0.000002766 0.000002150 30 6 0.000000211 0.000001320 0.000002738 31 6 0.000000391 0.000002376 0.000003782 32 1 -0.000000348 -0.000001872 -0.000003911 33 1 -0.000000466 -0.000002146 0.000002159 34 1 -0.000000769 -0.000003720 0.000000274 35 1 0.000000676 0.000003092 -0.000003385 36 1 0.000000559 0.000002487 -0.000005087 37 1 0.000000323 0.000001224 -0.000006046 38 1 0.000000419 0.000002298 0.000002218 39 1 0.000000957 0.000004486 -0.000000572 40 1 -0.000000287 -0.000001792 -0.000004441 41 1 0.000001174 0.000005569 -0.000002104 42 1 -0.000000914 -0.000004389 0.000002283 43 1 -0.000001150 -0.000005782 -0.000000527 44 1 0.000000269 0.000001533 0.000007007 45 1 -0.000000875 -0.000004165 0.000001014 46 1 0.000000565 0.000002812 0.000000604 47 1 -0.000000531 -0.000002303 0.000002769 48 1 0.000000933 0.000004700 0.000002437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007007 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 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 54 DE= -1.91D-11 DEPred=-1.11D-12 R= 1.72D+01 Trust test= 1.72D+01 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00102 0.00260 0.00281 0.00486 0.00518 Eigenvalues --- 0.00691 0.00993 0.01312 0.01509 0.01567 Eigenvalues --- 0.01588 0.01803 0.01884 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02211 0.02213 0.02235 Eigenvalues --- 0.02248 0.02259 0.02268 0.02282 0.02359 Eigenvalues --- 0.02377 0.02460 0.03095 0.03346 0.03947 Eigenvalues --- 0.04835 0.04982 0.05285 0.05504 0.05636 Eigenvalues --- 0.05682 0.05843 0.05997 0.06353 0.06582 Eigenvalues --- 0.07283 0.08326 0.08405 0.09417 0.12018 Eigenvalues --- 0.14546 0.15741 0.15890 0.15962 0.15998 Eigenvalues --- 0.16001 0.16001 0.16005 0.16008 0.16013 Eigenvalues --- 0.16025 0.16089 0.16162 0.16383 0.17216 Eigenvalues --- 0.18104 0.19137 0.20113 0.21044 0.22021 Eigenvalues --- 0.22442 0.22905 0.23445 0.23841 0.24123 Eigenvalues --- 0.24288 0.24526 0.24744 0.24963 0.24975 Eigenvalues --- 0.25125 0.25623 0.26109 0.26653 0.26916 Eigenvalues --- 0.27843 0.28308 0.29846 0.31484 0.32251 Eigenvalues --- 0.32970 0.33509 0.33955 0.34035 0.34418 Eigenvalues --- 0.34460 0.34520 0.34581 0.34907 0.35358 Eigenvalues --- 0.35373 0.35434 0.35480 0.35508 0.35581 Eigenvalues --- 0.35685 0.35860 0.35974 0.36582 0.36637 Eigenvalues --- 0.37778 0.40917 0.41469 0.42106 0.42313 Eigenvalues --- 0.43202 0.43465 0.45001 0.45487 0.46102 Eigenvalues --- 0.46359 0.46732 0.47067 0.47371 0.47467 Eigenvalues --- 0.48005 0.48963 0.50910 0.51100 0.51288 Eigenvalues --- 0.52428 0.53029 0.54402 0.55463 0.59618 Eigenvalues --- 0.63375 0.64084 1.22579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.05887143D-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= 1.01747238D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 -0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 -0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 -0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 -0.00000 0.00000 0.00000 0.00000 1.86573 A3 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A4 1.91125 -0.00000 0.00000 -0.00000 -0.00000 1.91125 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95266 0.00000 0.00000 0.00000 0.00000 1.95266 A7 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A8 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A9 1.86424 -0.00000 0.00000 -0.00000 -0.00000 1.86424 A10 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A11 1.93393 0.00000 0.00000 0.00000 0.00000 1.93393 A12 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A14 1.92981 0.00000 0.00000 -0.00000 -0.00000 1.92981 A15 1.93646 -0.00000 0.00000 -0.00000 -0.00000 1.93646 A16 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A17 1.84973 0.00000 0.00000 0.00000 0.00000 1.84973 A18 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A19 1.90995 -0.00000 0.00000 0.00000 0.00000 1.90995 A20 1.87927 0.00000 0.00000 0.00000 0.00000 1.87927 A21 1.93353 0.00000 0.00000 0.00000 0.00000 1.93353 A22 1.90104 -0.00000 0.00000 -0.00000 -0.00000 1.90104 A23 1.87626 -0.00000 0.00000 0.00000 0.00000 1.87626 A24 1.89497 -0.00000 0.00000 -0.00000 -0.00000 1.89497 A25 1.95703 -0.00000 0.00000 -0.00000 -0.00000 1.95703 A26 1.90013 0.00000 0.00000 -0.00000 -0.00000 1.90013 A27 2.14224 0.00000 0.00000 0.00000 0.00000 2.14224 A28 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A29 2.02935 -0.00000 0.00000 -0.00000 -0.00000 2.02935 A30 1.92286 0.00000 0.00000 -0.00000 -0.00000 1.92286 A31 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A32 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A33 1.89578 -0.00000 0.00000 -0.00000 -0.00000 1.89578 A34 1.89241 -0.00000 0.00000 0.00000 0.00000 1.89241 A35 1.89107 -0.00000 0.00000 0.00000 0.00000 1.89107 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11174 0.00000 0.00000 0.00000 0.00000 2.11174 A38 2.18477 -0.00000 0.00000 -0.00000 -0.00000 2.18477 A39 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A40 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A41 2.16077 0.00000 0.00000 0.00000 0.00000 2.16077 A42 2.13342 -0.00000 0.00000 -0.00000 -0.00000 2.13342 A43 2.05424 0.00000 0.00000 -0.00000 -0.00000 2.05424 A44 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A47 2.20260 -0.00000 0.00000 0.00000 0.00000 2.20260 A48 2.04606 0.00000 0.00000 0.00000 0.00000 2.04606 A49 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A50 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A53 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A54 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A55 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A56 2.21480 0.00000 0.00000 0.00000 0.00000 2.21480 A57 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A58 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A59 2.24950 0.00000 0.00000 -0.00000 -0.00000 2.24950 A60 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12292 0.00000 0.00000 -0.00000 -0.00000 2.12292 A64 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A65 2.07005 -0.00000 0.00000 0.00000 0.00000 2.07005 A66 2.01711 -0.00000 0.00000 -0.00000 -0.00000 2.01711 A67 2.11502 -0.00000 0.00000 -0.00000 -0.00000 2.11502 A68 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A69 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A70 2.09655 0.00000 0.00000 -0.00000 -0.00000 2.09655 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.11008 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A73 2.07127 0.00000 0.00000 -0.00000 -0.00000 2.07127 A74 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A75 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A76 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.08829 0.00000 0.00000 -0.00000 -0.00000 2.08829 A78 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A79 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A80 2.08752 -0.00000 0.00000 -0.00000 -0.00000 2.08752 A81 2.08666 0.00000 0.00000 0.00000 0.00000 2.08666 A82 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A83 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A84 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D2 -3.12644 0.00000 0.00000 0.00000 0.00000 -3.12644 D3 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D4 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D5 -2.86609 -0.00000 0.00000 0.00000 0.00000 -2.86609 D6 -0.79098 -0.00000 0.00000 0.00000 0.00000 -0.79097 D7 1.33402 0.00000 0.00000 0.00000 0.00000 1.33403 D8 3.00406 -0.00000 0.00000 -0.00000 -0.00000 3.00406 D9 0.01699 -0.00000 0.00000 -0.00000 -0.00000 0.01699 D10 -1.03561 0.00000 0.00000 -0.00000 -0.00000 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-0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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 0.000005 0.000004 NO Predicted change in Energy=-9.772498D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472899 2.591665 2 9 0 -3.556753 -1.012211 1.734253 3 9 0 -6.955567 -0.992646 -1.493798 4 8 0 -0.810246 0.377282 -1.214067 5 7 0 -2.235619 1.998448 0.849178 6 7 0 1.595688 -1.030318 0.201466 7 7 0 -2.017946 2.782756 -0.241232 8 7 0 -3.912010 3.418889 0.836697 9 7 0 8.778247 0.623471 -1.724935 10 6 0 -1.520870 -0.153328 -0.117483 11 6 0 -0.845206 -1.510788 0.243365 12 6 0 -1.409800 0.829736 1.070458 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756613 -2.417716 -0.979191 15 6 0 0.511450 -1.321222 0.856839 16 6 0 -3.938724 -0.807459 0.446721 17 6 0 -3.444478 -0.186693 -1.787141 18 6 0 2.682265 -0.902063 1.038022 19 6 0 -5.273558 -1.016221 0.142527 20 6 0 -4.773421 -0.384852 -2.146439 21 6 0 -3.372120 2.383637 1.460535 22 6 0 2.406595 -1.104598 2.371479 23 6 0 -5.667465 -0.797250 -1.169843 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052089 3.614795 -0.192049 26 6 0 5.137300 -0.464393 1.265933 27 6 0 4.112195 -0.369037 -0.917646 28 6 0 6.366366 -0.156428 0.710283 29 6 0 5.337371 -0.060800 -1.484608 30 6 0 6.477966 0.048461 -0.674589 31 6 0 7.741153 0.364461 -1.251628 32 1 0 -1.489421 -1.977498 0.997828 33 1 0 -0.366615 1.145278 1.165276 34 1 0 -1.728068 0.376281 2.010277 35 1 0 -0.107646 -1.970311 -1.733198 36 1 0 -1.745555 -2.573577 -1.417947 37 1 0 -0.345413 -3.391305 -0.703500 38 1 0 -1.053965 1.317883 -1.280979 39 1 0 -2.721839 0.130886 -2.531347 40 1 0 -5.976835 -1.334806 0.901656 41 1 0 -5.117812 -0.224571 -3.161369 42 1 0 -3.750060 1.889226 2.345113 43 1 0 3.078934 -1.066116 3.216767 44 1 0 -3.177395 4.395988 -0.928548 45 1 0 5.071040 -0.621852 2.338291 46 1 0 3.225982 -0.453629 -1.537169 47 1 0 7.247358 -0.072893 1.337908 48 1 0 5.422587 0.097779 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734409 4.687497 0.000000 4 O 4.509945 4.262227 6.302374 0.000000 5 N 4.898726 3.404823 6.059214 2.986109 0.000000 6 N 2.573896 5.375631 8.717757 3.126273 4.926649 7 N 5.813324 4.546674 6.340558 2.862037 1.360704 8 N 6.981353 4.535026 5.844320 4.803951 2.197293 9 N 9.353522 12.914862 15.818285 9.605247 11.393940 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134296 6.373595 2.385401 3.822957 12 C 3.504116 2.905650 6.375893 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420969 2.836822 14 C 3.988998 4.144756 6.381432 2.805361 5.003288 15 C 1.757641 4.173203 7.835164 2.986711 4.308904 16 C 5.198380 1.358515 3.591830 3.734863 3.306910 17 C 6.198211 3.618604 3.614326 2.754208 3.631302 18 C 2.544640 6.278712 9.965246 4.348133 5.712636 19 C 6.517991 2.341159 2.346757 4.868609 4.337817 20 C 7.357736 4.115049 2.357353 4.142092 4.592851 21 C 5.756750 3.411861 5.741817 4.212143 1.346759 22 C 1.711739 5.998009 10.129312 5.039858 5.787611 23 C 7.468804 3.596538 1.342510 4.997405 4.865176 24 C 3.977970 7.664754 11.126886 5.173774 6.747696 25 C 6.934397 5.037312 6.177394 4.068399 2.088865 26 C 4.693328 8.723874 12.415015 6.498624 7.784549 27 C 4.984116 8.139964 11.100279 4.987513 7.001529 28 C 6.068092 10.012451 13.528900 7.449277 8.868875 29 C 6.297498 9.506403 12.328209 6.169141 8.187628 30 C 6.767432 10.374157 13.498697 7.315545 9.058195 31 C 8.187175 11.766622 14.761232 8.551491 10.325662 32 H 2.794237 2.397491 6.087436 3.301325 4.048092 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145772 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983725 6.921500 2.504862 5.191145 36 H 4.849107 3.956598 5.445119 3.102247 5.126737 37 H 3.967021 4.681392 7.076176 3.831317 5.918878 38 H 5.102780 4.559048 6.341352 0.973965 2.529238 39 H 6.392782 4.494340 4.501476 2.334551 3.892576 40 H 6.936782 2.579551 2.610208 5.839621 5.010991 41 H 8.311511 5.198500 2.597706 4.765432 5.416026 42 H 5.622350 2.971339 5.772148 4.857596 2.131497 43 H 2.445901 6.799492 11.085397 6.069711 6.575827 44 H 7.890268 6.040119 6.605411 4.672785 3.129768 45 H 4.411811 8.657716 12.627813 6.943128 7.903840 46 H 4.921289 7.551140 10.195899 4.133515 6.444876 47 H 6.764165 10.852107 14.511636 8.464054 9.718857 48 H 7.126625 10.012740 12.471289 6.381487 8.593394 6 7 8 9 10 6 N 0.000000 7 N 5.271989 0.000000 8 N 7.108705 2.270258 0.000000 9 N 7.618083 11.109530 13.244581 0.000000 10 C 3.253271 2.980434 4.403265 10.452708 0.000000 11 C 2.488086 4.477128 5.836013 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566601 1.545948 13 C 4.677495 3.326721 4.136434 11.873858 1.529561 14 C 2.975255 5.401893 6.878948 10.035860 2.540488 15 C 1.299888 4.944314 6.483522 8.876222 2.538425 16 C 5.544324 4.129444 4.244386 12.980177 2.567535 17 C 5.483569 3.639018 4.483674 12.249703 2.547379 18 C 1.377290 6.107894 7.886420 6.864559 4.422911 19 C 6.869513 5.017819 4.691043 14.269871 3.859386 20 C 6.818712 4.610445 4.910150 13.595664 3.840489 21 C 6.157877 2.211129 1.323783 12.683722 3.514749 22 C 2.317768 6.443163 7.921001 7.769477 4.746033 23 C 7.395146 5.195935 4.988351 14.526016 4.326239 24 C 2.450795 6.919118 8.862101 5.400645 5.557335 25 C 6.582838 1.328216 1.355050 12.298561 4.068039 26 C 3.741173 8.000817 9.856680 4.835828 6.807483 27 C 2.832405 6.926036 9.045108 4.838266 5.693699 28 C 4.876674 8.935372 10.883193 3.515067 7.930554 29 C 4.216990 7.983263 10.151243 3.516476 6.993787 30 C 5.076207 8.935586 11.027029 2.593290 8.020752 31 C 6.467120 10.104903 12.226481 1.169046 9.345558 32 H 3.324040 4.947184 5.917423 10.936338 2.138342 33 H 3.084279 2.717811 4.224583 9.604899 2.159665 34 H 4.037037 3.308239 3.924839 11.153275 2.202449 35 H 2.743694 5.335434 7.079620 9.256720 2.812323 36 H 4.020951 5.490825 6.759186 11.002988 2.756682 37 H 3.187647 6.413274 7.840380 10.020126 3.494225 38 H 3.838274 2.038673 4.131247 9.866695 1.932921 39 H 5.240009 3.573865 4.855017 11.538843 2.711059 40 H 7.610918 5.825230 5.183178 15.114439 4.721246 41 H 7.551753 5.213481 5.541957 13.995819 4.712569 42 H 6.457242 3.238486 2.154394 13.233514 3.899448 43 H 3.360556 7.262902 8.640214 7.730283 5.754007 44 H 7.314646 2.102199 2.147201 12.561986 4.908989 45 H 4.100114 8.276413 9.963812 5.639505 7.050079 46 H 2.452199 6.297017 8.460648 5.658890 4.963697 47 H 5.843761 9.823150 11.703643 3.494216 8.888558 48 H 4.849093 8.241502 10.472126 3.496450 7.363031 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054448 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076510 1.394687 3.840831 4.498466 17 C 3.554208 3.652247 1.396527 3.585368 4.891538 18 C 3.666754 4.443555 5.892077 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860580 5.836916 20 C 4.733896 4.810156 2.440669 4.650780 6.150311 21 C 4.799307 2.533271 3.409325 5.987163 5.401161 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796743 5.174816 6.523877 24 C 4.929267 5.612279 7.043203 5.291772 3.578521 25 C 5.597457 3.470963 4.016399 6.502306 6.177640 26 C 6.158812 6.676639 8.310785 6.602595 4.722288 27 C 5.217985 5.990163 7.112416 5.282629 4.125630 28 C 7.352488 7.846720 9.432076 7.661891 5.971454 29 C 6.581232 7.269508 8.390756 6.553407 5.510041 30 C 7.543391 8.116184 9.476992 7.649441 6.310358 31 C 8.914995 9.452434 10.782004 8.945767 7.717238 32 H 1.096379 2.809302 2.637340 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896847 4.205598 3.037659 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700145 3.759547 3.739741 39 H 3.730398 3.896516 2.129708 3.573048 4.903323 40 H 5.176672 5.056831 3.427832 5.653406 6.488454 41 H 5.612640 5.724445 3.426226 5.347135 7.002659 42 H 4.941216 2.867765 3.712231 6.209788 5.539170 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810886 7.231135 7.034321 45 H 6.338840 6.761346 8.540903 6.942071 4.844964 46 H 4.567544 5.471492 6.301935 4.475493 3.721918 47 H 8.291874 8.708195 10.399956 8.656252 6.867475 48 H 7.049920 7.769066 8.674543 6.855083 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395873 4.142370 6.901443 4.112377 4.757987 22 C 6.637474 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777551 1.464053 9.279221 9.145913 25 C 4.555270 4.141207 7.402560 5.147152 4.772819 26 C 9.119376 9.112919 2.504135 10.485825 10.482033 27 C 8.177470 7.608718 2.480616 9.467586 8.970194 28 C 10.328998 10.123769 3.773060 11.685437 11.502517 29 C 9.504393 8.787961 3.757788 10.777394 10.137611 30 C 10.511773 9.987391 4.271285 11.827914 11.355520 31 C 11.860747 11.211998 5.695518 13.161788 12.568880 32 H 2.769801 3.845163 4.308265 3.996910 4.817426 33 H 4.133941 4.468126 3.674707 5.458588 5.720900 34 H 2.955156 4.205161 4.693664 4.242411 5.208818 35 H 4.558665 3.783999 4.074852 5.578107 4.945089 36 H 3.377299 2.952940 5.332104 4.160198 3.806467 37 H 4.572871 4.587812 4.289063 5.535648 5.543292 38 H 3.977922 2.869583 4.925986 5.027861 4.181231 39 H 3.351148 1.084854 6.558332 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303271 4.634473 7.132643 3.951462 5.137386 43 H 7.549012 8.268457 2.220627 8.900425 9.533498 44 H 5.435701 4.670062 8.140784 5.901958 5.185267 45 H 9.208058 9.472201 2.734129 10.582420 10.820462 46 H 7.442717 6.680478 2.669893 8.682170 8.022867 47 H 11.245543 11.139760 4.649465 12.613174 12.519470 48 H 9.872263 8.904762 4.627747 11.087067 10.215583 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722874 8.821897 0.000000 24 C 7.996777 2.533622 9.796993 0.000000 25 C 2.085475 7.657779 5.221342 8.220965 0.000000 26 C 8.975487 3.014771 11.080918 1.403953 9.264533 27 C 8.321534 3.777363 9.792279 1.403565 8.229482 28 C 10.092220 4.397544 12.196664 2.425998 10.185461 29 C 9.513378 4.954632 11.033941 2.425622 9.250067 30 C 10.345820 5.213842 12.184909 2.807356 10.186930 31 C 11.616270 6.613816 13.459097 4.231600 11.321725 32 H 4.772646 4.222299 4.852611 5.680371 5.927181 33 H 3.264011 3.769292 6.109436 4.736191 3.892636 34 H 2.652282 4.406688 5.197036 5.998946 4.134156 35 H 6.309800 4.890730 5.710081 4.854157 6.499099 36 H 5.958636 5.810163 4.312571 6.358183 6.442500 37 H 6.869785 4.717846 5.938925 5.299188 7.528155 38 H 3.745073 5.584294 5.076468 5.663488 3.233276 39 H 4.629565 7.201733 3.375180 7.383947 4.209395 40 H 4.574244 8.514416 2.162356 10.004796 5.852255 41 H 5.586787 9.381021 2.143888 9.809198 5.274922 42 H 1.081554 6.846026 4.821671 8.337678 3.146735 43 H 7.523379 1.080755 9.788469 2.939534 8.433291 44 H 3.129727 8.504562 5.764407 8.833671 1.080923 45 H 9.005018 2.708027 11.298374 2.163430 9.504579 46 H 7.782754 4.046318 8.907660 2.146451 7.601026 47 H 10.900591 5.056251 13.175969 3.410023 11.046195 48 H 9.934454 5.899852 11.211954 3.409771 9.474768 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735351 5.166378 6.872735 6.404059 7.171918 34 H 6.956583 6.575477 8.215450 7.894662 8.640310 35 H 6.226719 4.586531 7.153573 5.775487 6.968959 36 H 7.682809 6.278816 8.727842 7.515739 8.663369 37 H 6.519633 5.389827 7.583613 6.632980 7.641422 38 H 6.927844 5.446735 7.823044 6.541514 7.662188 39 H 8.748700 7.039743 9.653299 8.129162 9.385668 40 H 11.154116 10.297141 12.400799 11.633083 12.630125 41 H 11.172549 9.499905 12.119434 10.590052 11.862575 42 H 9.256852 8.806839 10.449854 10.052401 10.822178 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877915 8.708829 10.700170 9.626703 10.592048 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496294 3.322719 0.000000 34 H 10.015304 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501377 4.733328 4.522685 1.773713 37 H 8.933016 2.490406 4.906461 4.844690 1.770885 38 H 8.846693 4.030152 2.546843 3.489039 3.451411 39 H 10.543550 4.291761 4.499010 4.655550 3.447618 40 H 13.989544 4.534224 6.139616 4.712630 6.464805 41 H 13.013341 5.791105 6.570405 6.212673 5.494456 42 H 12.137110 4.677309 3.659668 2.547464 6.692968 43 H 6.614332 5.159862 4.579375 5.161723 5.956006 44 H 11.643551 6.868879 4.780345 5.186066 7.113409 45 H 4.581467 6.831857 5.836677 6.879806 6.724147 46 H 4.597562 5.566275 4.771422 6.149450 3.667674 47 H 2.672229 8.948435 7.712738 9.011776 8.193166 48 H 2.672943 8.043783 6.960579 8.488086 5.961140 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083327 4.625392 2.398789 0.000000 40 H 4.981851 6.206338 6.002942 4.952652 0.000000 41 H 4.464243 6.232585 4.736020 2.502791 4.298688 42 H 6.172136 6.983528 4.554548 5.284776 4.175701 43 H 6.857747 5.700978 6.556982 8.253641 9.350876 44 H 7.131936 8.289312 3.756048 4.579039 6.635398 45 H 8.023996 6.801494 7.374101 9.220030 11.163681 46 H 5.405976 4.698915 4.639163 6.058599 9.561181 47 H 9.732453 8.534013 8.815032 10.695679 13.291427 48 H 7.733718 6.990718 6.712414 8.144526 11.997704 41 42 43 44 45 41 H 0.000000 42 H 6.054769 0.000000 43 H 10.419955 7.491928 0.000000 44 H 5.486371 4.162770 9.282233 0.000000 45 H 11.585197 9.171552 2.222066 10.192528 0.000000 46 H 8.503493 8.320231 4.795484 8.055585 4.295547 47 H 13.159177 11.216398 4.678927 11.566469 2.457333 48 H 10.562769 10.552440 6.336886 9.750813 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933908 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2923646832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1526 399. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 2 cycles NFock= 2 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 -0.000000976 -0.000004679 -0.000002177 2 9 -0.000000626 -0.000003243 -0.000002923 3 9 0.000000616 0.000002516 -0.000004155 4 8 0.000000401 0.000002096 0.000000574 5 7 -0.000000337 -0.000001694 0.000003057 6 7 -0.000000140 -0.000000372 -0.000001048 7 7 0.000000149 0.000000303 0.000004294 8 7 -0.000000263 -0.000001680 0.000004781 9 7 0.000000522 0.000003252 0.000004651 10 6 0.000000071 0.000000124 -0.000000585 11 6 -0.000000038 -0.000000510 -0.000002771 12 6 -0.000000419 -0.000002047 0.000001151 13 6 0.000000257 0.000000797 -0.000001505 14 6 0.000000407 0.000001714 -0.000004411 15 6 -0.000000259 -0.000001579 -0.000002011 16 6 -0.000000296 -0.000000947 -0.000002693 17 6 0.000000674 0.000003134 -0.000001439 18 6 -0.000000430 -0.000001847 -0.000000486 19 6 0.000000002 -0.000000392 -0.000003653 20 6 0.000000712 0.000003724 -0.000002259 21 6 -0.000000744 -0.000002608 0.000003245 22 6 -0.000000875 -0.000004315 -0.000000797 23 6 0.000000425 0.000001915 -0.000003205 24 6 -0.000000201 -0.000000785 0.000000617 25 6 -0.000000262 0.000000271 0.000005970 26 6 -0.000000391 -0.000002215 0.000001356 27 6 0.000000339 0.000001720 0.000001033 28 6 -0.000000219 -0.000001170 0.000002241 29 6 0.000000572 0.000002776 0.000002100 30 6 0.000000165 0.000001300 0.000002764 31 6 0.000000595 0.000002439 0.000003687 32 1 -0.000000332 -0.000001879 -0.000003928 33 1 -0.000000451 -0.000002133 0.000002161 34 1 -0.000000778 -0.000003706 0.000000256 35 1 0.000000680 0.000003092 -0.000003396 36 1 0.000000562 0.000002480 -0.000005090 37 1 0.000000324 0.000001226 -0.000006045 38 1 0.000000407 0.000002309 0.000002212 39 1 0.000000959 0.000004492 -0.000000585 40 1 -0.000000291 -0.000001798 -0.000004430 41 1 0.000001186 0.000005570 -0.000002102 42 1 -0.000000916 -0.000004408 0.000002262 43 1 -0.000001150 -0.000005794 -0.000000527 44 1 0.000000284 0.000001512 0.000006998 45 1 -0.000000881 -0.000004161 0.000001006 46 1 0.000000552 0.000002804 0.000000600 47 1 -0.000000518 -0.000002299 0.000002789 48 1 0.000000930 0.000004696 0.000002413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006998 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000033 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 55 Trust test= 0.00D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00281 0.00486 0.00516 Eigenvalues --- 0.00691 0.00993 0.01312 0.01511 0.01567 Eigenvalues --- 0.01586 0.01803 0.01883 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02155 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02236 Eigenvalues --- 0.02249 0.02259 0.02268 0.02283 0.02359 Eigenvalues --- 0.02377 0.02460 0.03092 0.03348 0.03946 Eigenvalues --- 0.04836 0.04984 0.05287 0.05505 0.05636 Eigenvalues --- 0.05682 0.05844 0.05996 0.06368 0.06584 Eigenvalues --- 0.07290 0.08328 0.08404 0.09416 0.12015 Eigenvalues --- 0.14545 0.15743 0.15890 0.15963 0.15998 Eigenvalues --- 0.16001 0.16001 0.16006 0.16008 0.16013 Eigenvalues --- 0.16024 0.16089 0.16162 0.16390 0.17215 Eigenvalues --- 0.18117 0.19139 0.20074 0.21054 0.22024 Eigenvalues --- 0.22439 0.22914 0.23447 0.23836 0.24128 Eigenvalues --- 0.24288 0.24529 0.24744 0.24962 0.24977 Eigenvalues --- 0.25127 0.25628 0.26109 0.26657 0.26950 Eigenvalues --- 0.27847 0.28312 0.29848 0.31486 0.32260 Eigenvalues --- 0.32988 0.33511 0.33952 0.34040 0.34419 Eigenvalues --- 0.34458 0.34518 0.34581 0.34907 0.35361 Eigenvalues --- 0.35374 0.35435 0.35482 0.35502 0.35580 Eigenvalues --- 0.35685 0.35866 0.35981 0.36590 0.36633 Eigenvalues --- 0.37791 0.40920 0.41477 0.42078 0.42313 Eigenvalues --- 0.43212 0.43440 0.44991 0.45506 0.46107 Eigenvalues --- 0.46309 0.46733 0.47053 0.47394 0.47478 Eigenvalues --- 0.48009 0.48979 0.50916 0.51065 0.51342 Eigenvalues --- 0.52433 0.53027 0.54429 0.55443 0.59590 Eigenvalues --- 0.63367 0.64105 1.22619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-8.56725146D-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= 1.01342177D-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 3.32146 0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 -0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 -0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 -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=-7.289273D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472898 2.591664 2 9 0 -3.556753 -1.012208 1.734254 3 9 0 -6.955567 -0.992643 -1.493796 4 8 0 -0.810246 0.377282 -1.214068 5 7 0 -2.235621 1.998447 0.849178 6 7 0 1.595688 -1.030318 0.201465 7 7 0 -2.017950 2.782755 -0.241232 8 7 0 -3.912014 3.418884 0.836698 9 7 0 8.778248 0.623469 -1.724934 10 6 0 -1.520869 -0.153327 -0.117484 11 6 0 -0.845205 -1.510788 0.243364 12 6 0 -1.409799 0.829737 1.070457 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756612 -2.417715 -0.979192 15 6 0 0.511450 -1.321221 0.856838 16 6 0 -3.938724 -0.807457 0.446722 17 6 0 -3.444478 -0.186693 -1.787141 18 6 0 2.682266 -0.902063 1.038022 19 6 0 -5.273558 -1.016218 0.142528 20 6 0 -4.773422 -0.384851 -2.146439 21 6 0 -3.372122 2.383633 1.460535 22 6 0 2.406595 -1.104598 2.371479 23 6 0 -5.667465 -0.797248 -1.169842 24 6 0 3.989624 -0.576474 0.465083 25 6 0 -3.052094 3.614792 -0.192048 26 6 0 5.137300 -0.464392 1.265934 27 6 0 4.112197 -0.369040 -0.917646 28 6 0 6.366367 -0.156427 0.710283 29 6 0 5.337373 -0.060803 -1.484608 30 6 0 6.477968 0.048460 -0.674589 31 6 0 7.741155 0.364460 -1.251628 32 1 0 -1.489421 -1.977498 0.997827 33 1 0 -0.366614 1.145280 1.165274 34 1 0 -1.728065 0.376281 2.010277 35 1 0 -0.107646 -1.970310 -1.733199 36 1 0 -1.745554 -2.573576 -1.417948 37 1 0 -0.345412 -3.391304 -0.703502 38 1 0 -1.053966 1.317884 -1.280980 39 1 0 -2.721838 0.130885 -2.531347 40 1 0 -5.976835 -1.334802 0.901657 41 1 0 -5.117812 -0.224570 -3.161369 42 1 0 -3.750061 1.889221 2.345113 43 1 0 3.078934 -1.066117 3.216766 44 1 0 -3.177402 4.395985 -0.928547 45 1 0 5.071039 -0.621848 2.338292 46 1 0 3.225984 -0.453633 -1.537170 47 1 0 7.247358 -0.072891 1.337909 48 1 0 5.422590 0.097775 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509946 4.262227 6.302373 0.000000 5 N 4.898725 3.404818 6.059211 2.986109 0.000000 6 N 2.573896 5.375632 8.717757 3.126275 4.926649 7 N 5.813324 4.546669 6.340553 2.862037 1.360704 8 N 6.981352 4.535018 5.844312 4.803951 2.197293 9 N 9.353522 12.914862 15.818286 9.605250 11.393942 10 C 3.772981 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504116 2.905649 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836820 14 C 3.988998 4.144759 6.381433 2.805362 5.003288 15 C 1.757641 4.173203 7.835164 2.986712 4.308904 16 C 5.198380 1.358515 3.591830 3.734863 3.306906 17 C 6.198210 3.618604 3.614326 2.754207 3.631301 18 C 2.544640 6.278712 9.965246 4.348134 5.712637 19 C 6.517990 2.341159 2.346757 4.868609 4.337813 20 C 7.357735 4.115050 2.357353 4.142091 4.592849 21 C 5.756748 3.411854 5.741811 4.212143 1.346759 22 C 1.711739 5.998009 10.129312 5.039860 5.787612 23 C 7.468803 3.596538 1.342510 4.997404 4.865173 24 C 3.977970 7.664754 11.126887 5.173776 6.747697 25 C 6.934397 5.037306 6.177387 4.068400 2.088864 26 C 4.693328 8.723874 12.415015 6.498625 7.784550 27 C 4.984116 8.139965 11.100280 4.987515 7.001532 28 C 6.068092 10.012451 13.528900 7.449278 8.868876 29 C 6.297498 9.506404 12.328211 6.169144 8.187631 30 C 6.767432 10.374158 13.498698 7.315547 9.058197 31 C 8.187175 11.766623 14.761233 8.551493 10.325664 32 H 2.794237 2.397493 6.087436 3.301325 4.048092 33 H 3.183580 3.893003 7.419950 2.539271 2.078700 34 H 3.145769 2.312615 6.440439 3.352430 2.058442 35 H 4.436956 4.983727 6.921501 2.504862 5.191144 36 H 4.849107 3.956601 5.445120 3.102247 5.126736 37 H 3.967021 4.681395 7.076178 3.831317 5.918878 38 H 5.102781 4.559046 6.341349 0.973965 2.529239 39 H 6.392781 4.494341 4.501476 2.334550 3.892576 40 H 6.936782 2.579551 2.610208 5.839620 5.010987 41 H 8.311511 5.198500 2.597706 4.765431 5.416024 42 H 5.622347 2.971331 5.772143 4.857595 2.131497 43 H 2.445901 6.799492 11.085396 6.069713 6.575828 44 H 7.890268 6.040113 6.605403 4.672785 3.129768 45 H 4.411812 8.657716 12.627812 6.943129 7.903840 46 H 4.921289 7.551141 10.195901 4.133518 6.444880 47 H 6.764165 10.852107 14.511636 8.464055 9.718857 48 H 7.126625 10.012741 12.471291 6.381490 8.593399 6 7 8 9 10 6 N 0.000000 7 N 5.271990 0.000000 8 N 7.108706 2.270258 0.000000 9 N 7.618083 11.109535 13.244586 0.000000 10 C 3.253271 2.980434 4.403264 10.452709 0.000000 11 C 2.488085 4.477128 5.836011 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566602 1.545948 13 C 4.677496 3.326719 4.136430 11.873859 1.529561 14 C 2.975254 5.401893 6.878946 10.035860 2.540488 15 C 1.299888 4.944314 6.483521 8.876222 2.538425 16 C 5.544325 4.129440 4.244379 12.980178 2.567535 17 C 5.483569 3.639016 4.483670 12.249705 2.547378 18 C 1.377290 6.107897 7.886422 6.864559 4.422911 19 C 6.869514 5.017814 4.691034 14.269872 3.859386 20 C 6.818712 4.610441 4.910145 13.595666 3.840489 21 C 6.157877 2.211129 1.323783 12.683725 3.514748 22 C 2.317768 6.443165 7.921002 7.769478 4.746033 23 C 7.395147 5.195931 4.988344 14.526018 4.326239 24 C 2.450795 6.919122 8.862103 5.400645 5.557335 25 C 6.582840 1.328217 1.355050 12.298567 4.068038 26 C 3.741174 8.000819 9.856681 4.835828 6.807483 27 C 2.832405 6.926041 9.045112 4.838266 5.693700 28 C 4.876674 8.935375 10.883196 3.515067 7.930555 29 C 4.216991 7.983269 10.151249 3.516476 6.993788 30 C 5.076208 8.935590 11.027034 2.593290 8.020753 31 C 6.467120 10.104908 12.226486 1.169046 9.345559 32 H 3.324040 4.947183 5.917420 10.936338 2.138342 33 H 3.084280 2.717810 4.224583 9.604900 2.159665 34 H 4.037035 3.308238 3.924838 11.153274 2.202449 35 H 2.743694 5.335434 7.079619 9.256720 2.812323 36 H 4.020951 5.490824 6.759183 11.002988 2.756682 37 H 3.187647 6.413274 7.840378 10.020125 3.494225 38 H 3.838276 2.038673 4.131247 9.866699 1.932921 39 H 5.240009 3.573864 4.855016 11.538845 2.711059 40 H 7.610919 5.825225 5.183168 15.114440 4.721246 41 H 7.551753 5.213478 5.541953 13.995821 4.712569 42 H 6.457241 3.238486 2.154394 13.233515 3.899446 43 H 3.360556 7.262905 8.640215 7.730283 5.754007 44 H 7.314648 2.102199 2.147200 12.561993 4.908988 45 H 4.100115 8.276414 9.963813 5.639505 7.050078 46 H 2.452200 6.297023 8.460653 5.658890 4.963699 47 H 5.843761 9.823153 11.703645 3.494216 8.888557 48 H 4.849094 8.241508 10.472132 3.496450 7.363032 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500933 2.891964 3.860246 2.486219 0.000000 16 C 3.178976 3.076509 1.394687 3.840833 4.498467 17 C 3.554208 3.652247 1.396527 3.585368 4.891538 18 C 3.666754 4.443555 5.892077 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860582 5.836916 20 C 4.733896 4.810155 2.440669 4.650780 6.150311 21 C 4.799305 2.533271 3.409322 5.987162 5.401160 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075478 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612279 7.043203 5.291772 3.578521 25 C 5.597456 3.470963 4.016395 6.502305 6.177640 26 C 6.158812 6.676638 8.310785 6.602595 4.722288 27 C 5.217986 5.990164 7.112417 5.282628 4.125630 28 C 7.352488 7.846719 9.432076 7.661891 5.971454 29 C 6.581233 7.269509 8.390758 6.553406 5.510041 30 C 7.543391 8.116184 9.476993 7.649441 6.310358 31 C 8.914995 9.452435 10.782005 8.945767 7.717239 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176813 2.636239 34 H 2.731749 1.090952 2.896847 4.205598 3.037657 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739742 39 H 3.730397 3.896516 2.129708 3.573047 4.903322 40 H 5.176673 5.056831 3.427832 5.653408 6.488454 41 H 5.612640 5.724445 3.426226 5.347134 7.002658 42 H 4.941214 2.867765 3.712228 6.209785 5.539168 43 H 4.943453 5.324437 7.137460 5.843312 3.496615 44 H 6.457745 4.454050 4.810882 7.231133 7.034321 45 H 6.338840 6.761344 8.540903 6.942071 4.844964 46 H 4.567544 5.471494 6.301937 4.475492 3.721918 47 H 8.291874 8.708194 10.399956 8.656252 6.867475 48 H 7.049920 7.769067 8.674545 6.855082 6.145796 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395867 4.142368 6.901444 4.112371 4.757984 22 C 6.637474 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777552 1.464053 9.279222 9.145913 25 C 4.555264 4.141205 7.402563 5.147145 4.772815 26 C 9.119376 9.112919 2.504135 10.485825 10.482033 27 C 8.177471 7.608719 2.480616 9.467587 8.970195 28 C 10.328998 10.123770 3.773060 11.685437 11.502518 29 C 9.504394 8.787962 3.757789 10.777395 10.137613 30 C 10.511774 9.987392 4.271286 11.827915 11.355521 31 C 11.860748 11.211999 5.695518 13.161789 12.568881 32 H 2.769801 3.845163 4.308265 3.996910 4.817426 33 H 4.133941 4.468126 3.674708 5.458588 5.720900 34 H 2.955157 4.205162 4.693662 4.242412 5.208819 35 H 4.558667 3.783999 4.074853 5.578109 4.945090 36 H 3.377302 2.952940 5.332104 4.160200 3.806468 37 H 4.572873 4.587812 4.289063 5.535650 5.543293 38 H 3.977921 2.869581 4.925989 5.027859 4.181228 39 H 3.351148 1.084854 6.558332 3.869978 2.150147 40 H 2.153824 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303264 4.634471 7.132642 3.951455 5.137383 43 H 7.549012 8.268457 2.220628 8.900424 9.533498 44 H 5.435695 4.670059 8.140787 5.901950 5.185261 45 H 9.208058 9.472201 2.734129 10.582420 10.820461 46 H 7.442719 6.680479 2.669893 8.682172 8.022869 47 H 11.245543 11.139760 4.649465 12.613174 12.519471 48 H 9.872265 8.904763 4.627747 11.087069 10.215585 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722869 8.821897 0.000000 24 C 7.996778 2.533622 9.796993 0.000000 25 C 2.085474 7.657781 5.221335 8.220969 0.000000 26 C 8.975487 3.014771 11.080918 1.403953 9.264536 27 C 8.321537 3.777363 9.792280 1.403565 8.229488 28 C 10.092222 4.397544 12.196664 2.425999 10.185465 29 C 9.513382 4.954632 11.033942 2.425622 9.250074 30 C 10.345823 5.213842 12.184910 2.807356 10.186935 31 C 11.616273 6.613816 13.459098 4.231600 11.321730 32 H 4.772643 4.222299 4.852611 5.680371 5.927180 33 H 3.264012 3.769293 6.109435 4.736192 3.892636 34 H 2.652282 4.406686 5.197037 5.998944 4.134156 35 H 6.309799 4.890731 5.710082 4.854157 6.499099 36 H 5.958634 5.810163 4.312573 6.358183 6.442498 37 H 6.869784 4.717846 5.938926 5.299188 7.528154 38 H 3.745073 5.584296 5.076465 5.663491 3.233276 39 H 4.629565 7.201733 3.375180 7.383948 4.209394 40 H 4.574236 8.514415 2.162356 10.004797 5.852246 41 H 5.586784 9.381021 2.143889 9.809199 5.274918 42 H 1.081554 6.846025 4.821666 8.337678 3.146735 43 H 7.523380 1.080755 9.788468 2.939535 8.433293 44 H 3.129726 8.504564 5.764400 8.833675 1.080923 45 H 9.005018 2.708028 11.298373 2.163430 9.504580 46 H 7.782757 4.046318 8.907661 2.146451 7.601033 47 H 10.900592 5.056251 13.175969 3.410023 11.046198 48 H 9.934459 5.899853 11.211955 3.409771 9.474775 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735351 5.166379 6.872735 6.404060 7.171918 34 H 6.956581 6.575477 8.215448 7.894661 8.640309 35 H 6.226720 4.586531 7.153573 5.775486 6.968959 36 H 7.682810 6.278816 8.727843 7.515739 8.663369 37 H 6.519634 5.389825 7.583613 6.632979 7.641421 38 H 6.927847 5.446739 7.823047 6.541518 7.662191 39 H 8.748700 7.039744 9.653299 8.129163 9.385669 40 H 11.154116 10.297142 12.400799 11.633084 12.630126 41 H 11.172549 9.499907 12.119435 10.590054 11.862577 42 H 9.256852 8.806840 10.449854 10.052403 10.822179 43 H 2.899084 4.318208 4.232872 5.311697 5.285675 44 H 9.877918 8.708836 10.700174 9.626710 10.592055 45 H 1.085880 3.403590 2.131877 3.873018 3.392081 46 H 3.392733 1.084591 3.873161 2.148265 3.401697 47 H 2.147277 3.873561 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496294 3.322721 0.000000 34 H 10.015302 2.573379 1.777340 0.000000 35 H 8.202849 3.060696 4.263228 4.705938 0.000000 36 H 9.932641 2.501377 4.733329 4.522686 1.773713 37 H 8.933015 2.490406 4.906462 4.844689 1.770885 38 H 8.846696 4.030152 2.546842 3.489040 3.451412 39 H 10.543551 4.291760 4.499010 4.655551 3.447617 40 H 13.989545 4.534225 6.139615 4.712631 6.464807 41 H 13.013343 5.791104 6.570404 6.212674 5.494456 42 H 12.137111 4.677306 3.659669 2.547464 6.692966 43 H 6.614332 5.159862 4.579377 5.161721 5.956007 44 H 11.643558 6.868877 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836676 6.879802 6.724148 46 H 4.597562 5.566275 4.771424 6.149450 3.667673 47 H 2.672229 8.948435 7.712738 9.011773 8.193167 48 H 2.672943 8.043783 6.960580 8.488086 5.961140 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083326 4.625391 2.398787 0.000000 40 H 4.981854 6.206340 6.002940 4.952652 0.000000 41 H 4.464243 6.232585 4.736018 2.502791 4.298688 42 H 6.172134 6.983526 4.554547 5.284775 4.175693 43 H 6.857747 5.700977 6.556985 8.253641 9.350876 44 H 7.131934 8.289311 3.756048 4.579037 6.635389 45 H 8.023997 6.801495 7.374102 9.220029 11.163680 46 H 5.405975 4.698913 4.639168 6.058601 9.561183 47 H 9.732454 8.534013 8.815034 10.695679 13.291427 48 H 7.733718 6.990716 6.712419 8.144529 11.997705 41 42 43 44 45 41 H 0.000000 42 H 6.054767 0.000000 43 H 10.419955 7.491927 0.000000 44 H 5.486366 4.162769 9.282236 0.000000 45 H 11.585197 9.171550 2.222066 10.192530 0.000000 46 H 8.503495 8.320233 4.795484 8.055592 4.295547 47 H 13.159177 11.216397 4.678928 11.566473 2.457333 48 H 10.562771 10.552443 6.336886 9.750822 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933911 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925600242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2023. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3596 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3285 553. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000924 -0.000004747 -0.000002138 2 9 -0.000000630 -0.000003269 -0.000002927 3 9 0.000000535 0.000002499 -0.000004168 4 8 0.000000466 0.000002155 0.000000626 5 7 -0.000000369 -0.000001586 0.000002975 6 7 0.000000009 -0.000000362 -0.000001037 7 7 -0.000000038 0.000000367 0.000004664 8 7 -0.000000422 -0.000001566 0.000004970 9 7 0.000000689 0.000003296 0.000004577 10 6 -0.000000014 0.000000153 -0.000000647 11 6 -0.000000090 -0.000000487 -0.000002857 12 6 -0.000000435 -0.000001945 0.000001218 13 6 0.000000135 0.000000727 -0.000001613 14 6 0.000000405 0.000001718 -0.000004439 15 6 -0.000000301 -0.000001569 -0.000001978 16 6 -0.000000103 -0.000000935 -0.000002762 17 6 0.000000666 0.000003102 -0.000001364 18 6 -0.000000365 -0.000001877 -0.000000393 19 6 -0.000000035 -0.000000421 -0.000003538 20 6 0.000000839 0.000003746 -0.000002258 21 6 -0.000000505 -0.000002898 0.000003329 22 6 -0.000000855 -0.000004236 -0.000000929 23 6 0.000000424 0.000001957 -0.000003351 24 6 -0.000000160 -0.000000793 0.000000677 25 6 0.000000016 0.000000223 0.000005460 26 6 -0.000000475 -0.000002210 0.000001273 27 6 0.000000350 0.000001710 0.000001089 28 6 -0.000000281 -0.000001169 0.000002239 29 6 0.000000598 0.000002766 0.000002129 30 6 0.000000305 0.000001345 0.000002684 31 6 0.000000217 0.000002332 0.000003859 32 1 -0.000000343 -0.000001873 -0.000003904 33 1 -0.000000505 -0.000002173 0.000002161 34 1 -0.000000753 -0.000003729 0.000000260 35 1 0.000000673 0.000003089 -0.000003378 36 1 0.000000582 0.000002490 -0.000005073 37 1 0.000000328 0.000001218 -0.000006040 38 1 0.000000451 0.000002213 0.000002215 39 1 0.000000895 0.000004462 -0.000000532 40 1 -0.000000333 -0.000001811 -0.000004400 41 1 0.000001164 0.000005562 -0.000002082 42 1 -0.000000931 -0.000004349 0.000002255 43 1 -0.000001210 -0.000005789 -0.000000596 44 1 0.000000223 0.000001610 0.000006967 45 1 -0.000000868 -0.000004157 0.000000959 46 1 0.000000579 0.000002814 0.000000608 47 1 -0.000000528 -0.000002305 0.000002780 48 1 0.000000924 0.000004699 0.000002430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006967 RMS 0.000002395 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 0.000000027 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 56 Trust test= 0.00D+00 RLast= 8.98D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00102 0.00260 0.00281 0.00486 0.00517 Eigenvalues --- 0.00692 0.00993 0.01312 0.01510 0.01568 Eigenvalues --- 0.01587 0.01803 0.01884 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02249 0.02259 0.02268 0.02283 0.02357 Eigenvalues --- 0.02377 0.02460 0.03096 0.03347 0.03946 Eigenvalues --- 0.04832 0.04984 0.05286 0.05505 0.05636 Eigenvalues --- 0.05682 0.05842 0.05998 0.06358 0.06583 Eigenvalues --- 0.07279 0.08331 0.08405 0.09416 0.12017 Eigenvalues --- 0.14549 0.15745 0.15886 0.15961 0.15998 Eigenvalues --- 0.16001 0.16001 0.16006 0.16009 0.16013 Eigenvalues --- 0.16025 0.16090 0.16163 0.16385 0.17215 Eigenvalues --- 0.18097 0.19138 0.20105 0.21045 0.22022 Eigenvalues --- 0.22441 0.22912 0.23448 0.23836 0.24124 Eigenvalues --- 0.24283 0.24531 0.24742 0.24960 0.24977 Eigenvalues --- 0.25128 0.25641 0.26109 0.26665 0.26922 Eigenvalues --- 0.27850 0.28312 0.29847 0.31486 0.32245 Eigenvalues --- 0.32981 0.33516 0.33937 0.34042 0.34418 Eigenvalues --- 0.34456 0.34518 0.34580 0.34907 0.35361 Eigenvalues --- 0.35374 0.35436 0.35482 0.35501 0.35580 Eigenvalues --- 0.35683 0.35864 0.35981 0.36592 0.36635 Eigenvalues --- 0.37786 0.40921 0.41480 0.42069 0.42314 Eigenvalues --- 0.43230 0.43431 0.44990 0.45509 0.46106 Eigenvalues --- 0.46357 0.46732 0.47049 0.47386 0.47473 Eigenvalues --- 0.48010 0.48990 0.50920 0.51034 0.51332 Eigenvalues --- 0.52436 0.53029 0.54421 0.55456 0.59607 Eigenvalues --- 0.63367 0.64093 1.22609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.05710837D-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= 1.01943615D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 -0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 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0.00000 0.00000 0.00000 0.00000 0.00200 D103 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D104 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D105 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D106 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D107 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D108 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D109 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D111 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D112 -0.00147 0.00000 0.00000 -0.00000 -0.00000 -0.00147 D113 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D114 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D117 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D120 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.822163D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749513 -1.472900 2.591665 2 9 0 -3.556753 -1.012211 1.734253 3 9 0 -6.955567 -0.992645 -1.493798 4 8 0 -0.810246 0.377281 -1.214066 5 7 0 -2.235619 1.998448 0.849178 6 7 0 1.595688 -1.030318 0.201466 7 7 0 -2.017946 2.782756 -0.241232 8 7 0 -3.912010 3.418889 0.836695 9 7 0 8.778246 0.623472 -1.724935 10 6 0 -1.520870 -0.153328 -0.117483 11 6 0 -0.845206 -1.510789 0.243365 12 6 0 -1.409800 0.829736 1.070458 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756613 -2.417716 -0.979190 15 6 0 0.511450 -1.321222 0.856839 16 6 0 -3.938724 -0.807459 0.446721 17 6 0 -3.444478 -0.186693 -1.787140 18 6 0 2.682265 -0.902063 1.038022 19 6 0 -5.273558 -1.016221 0.142527 20 6 0 -4.773421 -0.384852 -2.146439 21 6 0 -3.372120 2.383637 1.460534 22 6 0 2.406595 -1.104599 2.371480 23 6 0 -5.667465 -0.797250 -1.169843 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052088 3.614795 -0.192050 26 6 0 5.137300 -0.464394 1.265933 27 6 0 4.112195 -0.369036 -0.917646 28 6 0 6.366366 -0.156429 0.710282 29 6 0 5.337371 -0.060798 -1.484608 30 6 0 6.477966 0.048462 -0.674589 31 6 0 7.741153 0.364462 -1.251628 32 1 0 -1.489421 -1.977498 0.997829 33 1 0 -0.366615 1.145278 1.165277 34 1 0 -1.728068 0.376281 2.010277 35 1 0 -0.107647 -1.970312 -1.733198 36 1 0 -1.745555 -2.573577 -1.417946 37 1 0 -0.345413 -3.391305 -0.703499 38 1 0 -1.053964 1.317883 -1.280979 39 1 0 -2.721839 0.130885 -2.531347 40 1 0 -5.976835 -1.334806 0.901656 41 1 0 -5.117812 -0.224570 -3.161369 42 1 0 -3.750060 1.889226 2.345112 43 1 0 3.078934 -1.066116 3.216767 44 1 0 -3.177394 4.395987 -0.928549 45 1 0 5.071040 -0.621854 2.338291 46 1 0 3.225982 -0.453627 -1.537169 47 1 0 7.247359 -0.072895 1.337907 48 1 0 5.422586 0.097782 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414897 0.000000 3 F 8.734409 4.687497 0.000000 4 O 4.509945 4.262227 6.302374 0.000000 5 N 4.898727 3.404823 6.059214 2.986109 0.000000 6 N 2.573896 5.375631 8.717757 3.126273 4.926648 7 N 5.813324 4.546674 6.340558 2.862037 1.360704 8 N 6.981354 4.535026 5.844319 4.803951 2.197293 9 N 9.353522 12.914861 15.818284 9.605247 11.393939 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134297 6.373595 2.385401 3.822956 12 C 3.504117 2.905650 6.375892 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420969 2.836822 14 C 3.988997 4.144756 6.381432 2.805361 5.003288 15 C 1.757641 4.173203 7.835164 2.986711 4.308904 16 C 5.198381 1.358515 3.591830 3.734863 3.306910 17 C 6.198211 3.618604 3.614326 2.754208 3.631302 18 C 2.544640 6.278712 9.965246 4.348133 5.712636 19 C 6.517992 2.341159 2.346757 4.868609 4.337817 20 C 7.357736 4.115049 2.357353 4.142092 4.592851 21 C 5.756751 3.411861 5.741816 4.212143 1.346759 22 C 1.711739 5.998009 10.129313 5.039858 5.787612 23 C 7.468805 3.596538 1.342510 4.997405 4.865175 24 C 3.977970 7.664754 11.126886 5.173773 6.747695 25 C 6.934398 5.037312 6.177393 4.068399 2.088865 26 C 4.693328 8.723875 12.415015 6.498624 7.784550 27 C 4.984116 8.139964 11.100279 4.987512 7.001528 28 C 6.068092 10.012451 13.528900 7.449276 8.868875 29 C 6.297498 9.506403 12.328209 6.169140 8.187626 30 C 6.767432 10.374157 13.498696 7.315544 9.058194 31 C 8.187175 11.766622 14.761231 8.551490 10.325661 32 H 2.794237 2.397491 6.087437 3.301325 4.048092 33 H 3.183579 3.893003 7.419951 2.539272 2.078700 34 H 3.145773 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983724 6.921500 2.504862 5.191145 36 H 4.849107 3.956597 5.445119 3.102247 5.126736 37 H 3.967021 4.681392 7.076176 3.831317 5.918878 38 H 5.102781 4.559048 6.341352 0.973965 2.529238 39 H 6.392782 4.494340 4.501476 2.334551 3.892576 40 H 6.936783 2.579551 2.610208 5.839621 5.010991 41 H 8.311512 5.198500 2.597706 4.765432 5.416025 42 H 5.622351 2.971339 5.772147 4.857596 2.131497 43 H 2.445901 6.799493 11.085397 6.069711 6.575827 44 H 7.890268 6.040119 6.605411 4.672784 3.129768 45 H 4.411811 8.657717 12.627813 6.943129 7.903841 46 H 4.921289 7.551140 10.195899 4.133513 6.444874 47 H 6.764165 10.852108 14.511636 8.464054 9.718857 48 H 7.126625 10.012739 12.471288 6.381486 8.593393 6 7 8 9 10 6 N 0.000000 7 N 5.271988 0.000000 8 N 7.108705 2.270258 0.000000 9 N 7.618083 11.109529 13.244580 0.000000 10 C 3.253270 2.980434 4.403265 10.452708 0.000000 11 C 2.488086 4.477128 5.836013 10.051870 1.558663 12 C 3.639767 2.429950 3.608242 10.566601 1.545948 13 C 4.677495 3.326721 4.136434 11.873857 1.529561 14 C 2.975255 5.401893 6.878948 10.035860 2.540488 15 C 1.299888 4.944313 6.483522 8.876221 2.538425 16 C 5.544324 4.129445 4.244386 12.980177 2.567535 17 C 5.483569 3.639018 4.483673 12.249703 2.547379 18 C 1.377290 6.107894 7.886420 6.864559 4.422911 19 C 6.869513 5.017819 4.691042 14.269871 3.859386 20 C 6.818712 4.610444 4.910149 13.595664 3.840489 21 C 6.157877 2.211129 1.323783 12.683721 3.514749 22 C 2.317768 6.443163 7.921002 7.769477 4.746033 23 C 7.395146 5.195935 4.988350 14.526016 4.326239 24 C 2.450795 6.919118 8.862100 5.400644 5.557334 25 C 6.582837 1.328217 1.355050 12.298559 4.068039 26 C 3.741173 8.000817 9.856680 4.835828 6.807483 27 C 2.832405 6.926034 9.045106 4.838266 5.693699 28 C 4.876674 8.935372 10.883193 3.515066 7.930554 29 C 4.216990 7.983261 10.151242 3.516476 6.993787 30 C 5.076207 8.935585 11.027029 2.593289 8.020752 31 C 6.467119 10.104902 12.226480 1.169046 9.345557 32 H 3.324040 4.947183 5.917422 10.936337 2.138342 33 H 3.084279 2.717811 4.224583 9.604899 2.159665 34 H 4.037037 3.308239 3.924839 11.153275 2.202448 35 H 2.743695 5.335434 7.079619 9.256720 2.812323 36 H 4.020951 5.490825 6.759185 11.002988 2.756682 37 H 3.187647 6.413274 7.840380 10.020126 3.494225 38 H 3.838274 2.038673 4.131246 9.866695 1.932921 39 H 5.240009 3.573864 4.855016 11.538842 2.711059 40 H 7.610919 5.825231 5.183178 15.114438 4.721246 41 H 7.551752 5.213480 5.541955 13.995818 4.712569 42 H 6.457242 3.238486 2.154394 13.233513 3.899448 43 H 3.360556 7.262903 8.640215 7.730283 5.754007 44 H 7.314645 2.102199 2.147200 12.561983 4.908989 45 H 4.100114 8.276414 9.963814 5.639505 7.050079 46 H 2.452199 6.297015 8.460646 5.658890 4.963696 47 H 5.843761 9.823151 11.703644 3.494216 8.888558 48 H 4.849093 8.241499 10.472124 3.496449 7.363030 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054448 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076510 1.394687 3.840831 4.498466 17 C 3.554208 3.652247 1.396527 3.585368 4.891538 18 C 3.666754 4.443555 5.892077 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860580 5.836916 20 C 4.733896 4.810156 2.440669 4.650780 6.150312 21 C 4.799306 2.533271 3.409325 5.987163 5.401161 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075478 5.078753 2.796743 5.174816 6.523877 24 C 4.929267 5.612279 7.043203 5.291772 3.578521 25 C 5.597457 3.470963 4.016398 6.502306 6.177640 26 C 6.158812 6.676639 8.310785 6.602595 4.722288 27 C 5.217985 5.990162 7.112415 5.282629 4.125630 28 C 7.352488 7.846720 9.432076 7.661891 5.971454 29 C 6.581232 7.269507 8.390756 6.553407 5.510041 30 C 7.543391 8.116184 9.476992 7.649441 6.310358 31 C 8.914994 9.452434 10.782004 8.945767 7.717238 32 H 1.096379 2.809302 2.637340 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896846 4.205598 3.037659 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730223 38 H 3.220029 2.427790 2.700145 3.759547 3.739741 39 H 3.730398 3.896516 2.129708 3.573048 4.903323 40 H 5.176672 5.056831 3.427832 5.653406 6.488454 41 H 5.612640 5.724445 3.426226 5.347135 7.002659 42 H 4.941216 2.867765 3.712230 6.209788 5.539170 43 H 4.943453 5.324438 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810885 7.231134 7.034320 45 H 6.338840 6.761347 8.540904 6.942070 4.844964 46 H 4.567544 5.471491 6.301934 4.475494 3.721918 47 H 8.291873 8.708196 10.399956 8.656251 6.867475 48 H 7.049920 7.769065 8.674542 6.855084 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395873 4.142369 6.901443 4.112377 4.757986 22 C 6.637474 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777551 1.464053 9.279221 9.145913 25 C 4.555270 4.141207 7.402560 5.147152 4.772819 26 C 9.119376 9.112919 2.504135 10.485825 10.482033 27 C 8.177470 7.608717 2.480616 9.467586 8.970193 28 C 10.328998 10.123769 3.773060 11.685437 11.502517 29 C 9.504392 8.787960 3.757788 10.777394 10.137611 30 C 10.511773 9.987390 4.271285 11.827914 11.355519 31 C 11.860747 11.211997 5.695518 13.161788 12.568879 32 H 2.769801 3.845164 4.308265 3.996910 4.817427 33 H 4.133941 4.468126 3.674707 5.458588 5.720900 34 H 2.955156 4.205161 4.693664 4.242411 5.208818 35 H 4.558665 3.783999 4.074853 5.578107 4.945089 36 H 3.377299 2.952941 5.332104 4.160198 3.806467 37 H 4.572871 4.587812 4.289063 5.535648 5.543293 38 H 3.977922 2.869582 4.925986 5.027861 4.181230 39 H 3.351148 1.084854 6.558332 3.869978 2.150147 40 H 2.153824 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303270 4.634472 7.132643 3.951461 5.137385 43 H 7.549012 8.268457 2.220627 8.900425 9.533498 44 H 5.435701 4.670062 8.140783 5.901958 5.185266 45 H 9.208059 9.472201 2.734129 10.582420 10.820462 46 H 7.442716 6.680477 2.669893 8.682170 8.022867 47 H 11.245543 11.139760 4.649465 12.613174 12.519470 48 H 9.872263 8.904761 4.627747 11.087067 10.215582 21 22 23 24 25 21 C 0.000000 22 C 6.811105 0.000000 23 C 4.722873 8.821897 0.000000 24 C 7.996777 2.533622 9.796993 0.000000 25 C 2.085474 7.657779 5.221341 8.220965 0.000000 26 C 8.975487 3.014771 11.080918 1.403953 9.264534 27 C 8.321533 3.777363 9.792278 1.403565 8.229481 28 C 10.092221 4.397544 12.196664 2.425998 10.185461 29 C 9.513377 4.954632 11.033940 2.425622 9.250066 30 C 10.345820 5.213842 12.184908 2.807356 10.186928 31 C 11.616269 6.613815 13.459097 4.231599 11.321723 32 H 4.772646 4.222299 4.852611 5.680371 5.927181 33 H 3.264011 3.769292 6.109436 4.736191 3.892636 34 H 2.652282 4.406689 5.197036 5.998946 4.134156 35 H 6.309800 4.890730 5.710081 4.854157 6.499099 36 H 5.958635 5.810163 4.312571 6.358183 6.442499 37 H 6.869785 4.717846 5.938925 5.299189 7.528154 38 H 3.745073 5.584294 5.076467 5.663488 3.233276 39 H 4.629565 7.201733 3.375180 7.383947 4.209394 40 H 4.574243 8.514416 2.162356 10.004797 5.852254 41 H 5.586786 9.381021 2.143889 9.809198 5.274921 42 H 1.081554 6.846027 4.821669 8.337679 3.146735 43 H 7.523380 1.080755 9.788469 2.939534 8.433291 44 H 3.129727 8.504561 5.764407 8.833670 1.080923 45 H 9.005020 2.708027 11.298374 2.163430 9.504580 46 H 7.782752 4.046318 8.907659 2.146451 7.601024 47 H 10.900592 5.056251 13.175969 3.410023 11.046195 48 H 9.934453 5.899852 11.211953 3.409771 9.474765 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403219 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735351 5.166377 6.872736 6.404058 7.171917 34 H 6.956584 6.575477 8.215451 7.894662 8.640310 35 H 6.226720 4.586532 7.153573 5.775487 6.968959 36 H 7.682809 6.278817 8.727842 7.515740 8.663369 37 H 6.519633 5.389828 7.583613 6.632981 7.641422 38 H 6.927844 5.446734 7.823044 6.541513 7.662187 39 H 8.748700 7.039742 9.653299 8.129161 9.385667 40 H 11.154117 10.297140 12.400799 11.633082 12.630125 41 H 11.172548 9.499905 12.119434 10.590051 11.862575 42 H 9.256853 8.806838 10.449854 10.052400 10.822178 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877915 8.708827 10.700169 9.626700 10.592047 45 H 1.085880 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148182 3.408057 1.085039 2.156554 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496293 3.322719 0.000000 34 H 10.015303 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501376 4.733328 4.522685 1.773713 37 H 8.933016 2.490406 4.906461 4.844690 1.770885 38 H 8.846692 4.030152 2.546843 3.489039 3.451411 39 H 10.543549 4.291761 4.499011 4.655550 3.447618 40 H 13.989544 4.534224 6.139616 4.712630 6.464804 41 H 13.013340 5.791106 6.570405 6.212673 5.494456 42 H 12.137109 4.677309 3.659668 2.547464 6.692968 43 H 6.614332 5.159862 4.579376 5.161724 5.956006 44 H 11.643549 6.868879 4.780345 5.186066 7.113408 45 H 4.581467 6.831856 5.836678 6.879807 6.724147 46 H 4.597562 5.566275 4.771421 6.149449 3.667674 47 H 2.672229 8.948435 7.712739 9.011777 8.193166 48 H 2.672943 8.043783 6.960577 8.488085 5.961141 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083328 4.625392 2.398788 0.000000 40 H 4.981851 6.206338 6.002942 4.952652 0.000000 41 H 4.464244 6.232586 4.736020 2.502791 4.298688 42 H 6.172136 6.983528 4.554547 5.284775 4.175700 43 H 6.857747 5.700977 6.556982 8.253641 9.350877 44 H 7.131935 8.289312 3.756047 4.579038 6.635398 45 H 8.023996 6.801494 7.374102 9.220030 11.163681 46 H 5.405976 4.698917 4.639161 6.058598 9.561181 47 H 9.732453 8.534013 8.815032 10.695679 13.291427 48 H 7.733719 6.990719 6.712413 8.144525 11.997703 41 42 43 44 45 41 H 0.000000 42 H 6.054768 0.000000 43 H 10.419955 7.491929 0.000000 44 H 5.486370 4.162770 9.282234 0.000000 45 H 11.585197 9.171553 2.222066 10.192529 0.000000 46 H 8.503492 8.320230 4.795484 8.055582 4.295547 47 H 13.159177 11.216399 4.678927 11.566469 2.457333 48 H 10.562768 10.552439 6.336886 9.750810 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933908 0.0607892 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2924123505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3596 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 811 242. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000934 -0.000004677 -0.000002159 2 9 -0.000000637 -0.000003249 -0.000002919 3 9 0.000000554 0.000002505 -0.000004158 4 8 0.000000379 0.000002163 0.000000589 5 7 -0.000000393 -0.000001559 0.000002930 6 7 -0.000000030 -0.000000353 -0.000001055 7 7 0.000000030 0.000000265 0.000004470 8 7 -0.000000490 -0.000001632 0.000004950 9 7 0.000000620 0.000003273 0.000004608 10 6 0.000000040 0.000000137 -0.000000605 11 6 -0.000000087 -0.000000509 -0.000002824 12 6 -0.000000437 -0.000002002 0.000001195 13 6 0.000000190 0.000000792 -0.000001619 14 6 0.000000404 0.000001710 -0.000004436 15 6 -0.000000317 -0.000001603 -0.000001963 16 6 -0.000000133 -0.000000914 -0.000002693 17 6 0.000000672 0.000003119 -0.000001366 18 6 -0.000000383 -0.000001844 -0.000000394 19 6 -0.000000057 -0.000000424 -0.000003568 20 6 0.000000803 0.000003737 -0.000002250 21 6 -0.000000571 -0.000002785 0.000003285 22 6 -0.000000855 -0.000004301 -0.000000903 23 6 0.000000460 0.000001949 -0.000003336 24 6 -0.000000182 -0.000000794 0.000000674 25 6 0.000000056 0.000000221 0.000005710 26 6 -0.000000514 -0.000002226 0.000001291 27 6 0.000000306 0.000001700 0.000001118 28 6 -0.000000280 -0.000001199 0.000002393 29 6 0.000000473 0.000002759 0.000002037 30 6 0.000000223 0.000001317 0.000002730 31 6 0.000000567 0.000002434 0.000003699 32 1 -0.000000331 -0.000001888 -0.000003904 33 1 -0.000000459 -0.000002159 0.000002155 34 1 -0.000000769 -0.000003712 0.000000256 35 1 0.000000678 0.000003093 -0.000003383 36 1 0.000000573 0.000002481 -0.000005083 37 1 0.000000328 0.000001225 -0.000006037 38 1 0.000000437 0.000002249 0.000002210 39 1 0.000000929 0.000004481 -0.000000560 40 1 -0.000000316 -0.000001806 -0.000004410 41 1 0.000001170 0.000005562 -0.000002085 42 1 -0.000000934 -0.000004371 0.000002242 43 1 -0.000001192 -0.000005794 -0.000000570 44 1 0.000000232 0.000001557 0.000006999 45 1 -0.000000858 -0.000004152 0.000000969 46 1 0.000000575 0.000002813 0.000000595 47 1 -0.000000485 -0.000002293 0.000002785 48 1 0.000000946 0.000004705 0.000002391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006999 RMS 0.000002394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000021 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 57 Trust test= 0.00D+00 RLast= 9.91D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00281 0.00486 0.00516 Eigenvalues --- 0.00691 0.00993 0.01312 0.01511 0.01567 Eigenvalues --- 0.01585 0.01803 0.01884 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02249 0.02259 0.02268 0.02283 0.02357 Eigenvalues --- 0.02377 0.02460 0.03094 0.03349 0.03946 Eigenvalues --- 0.04833 0.04986 0.05288 0.05505 0.05636 Eigenvalues --- 0.05682 0.05842 0.05997 0.06371 0.06585 Eigenvalues --- 0.07285 0.08331 0.08405 0.09415 0.12013 Eigenvalues --- 0.14548 0.15747 0.15886 0.15961 0.15998 Eigenvalues --- 0.16001 0.16001 0.16006 0.16008 0.16013 Eigenvalues --- 0.16024 0.16090 0.16163 0.16391 0.17217 Eigenvalues --- 0.18118 0.19146 0.20072 0.21053 0.22023 Eigenvalues --- 0.22439 0.22918 0.23448 0.23840 0.24129 Eigenvalues --- 0.24287 0.24533 0.24742 0.24961 0.24979 Eigenvalues --- 0.25127 0.25664 0.26109 0.26675 0.26940 Eigenvalues --- 0.27850 0.28318 0.29848 0.31489 0.32258 Eigenvalues --- 0.32983 0.33514 0.33933 0.34043 0.34418 Eigenvalues --- 0.34460 0.34518 0.34580 0.34908 0.35359 Eigenvalues --- 0.35374 0.35437 0.35481 0.35503 0.35580 Eigenvalues --- 0.35682 0.35863 0.35979 0.36586 0.36632 Eigenvalues --- 0.37796 0.40928 0.41478 0.42080 0.42314 Eigenvalues --- 0.43253 0.43427 0.44996 0.45516 0.46106 Eigenvalues --- 0.46397 0.46733 0.47064 0.47384 0.47467 Eigenvalues --- 0.48008 0.49001 0.50926 0.51035 0.51306 Eigenvalues --- 0.52437 0.53032 0.54425 0.55449 0.59619 Eigenvalues --- 0.63359 0.64079 1.22592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.24435020D-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= 1.01208194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 -0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 -0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 0.00000 0.00000 -0.00000 -0.00000 1.86573 A3 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A4 1.91125 0.00000 0.00000 0.00000 0.00000 1.91125 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95266 -0.00000 0.00000 -0.00000 -0.00000 1.95266 A7 1.77915 -0.00000 0.00000 -0.00000 -0.00000 1.77915 A8 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A9 1.86424 0.00000 0.00000 0.00000 0.00000 1.86424 A10 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A11 1.93393 -0.00000 0.00000 -0.00000 -0.00000 1.93393 A12 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A14 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A15 1.93646 0.00000 0.00000 0.00000 0.00000 1.93646 A16 1.95676 -0.00000 0.00000 0.00000 0.00000 1.95676 A17 1.84973 0.00000 0.00000 -0.00000 -0.00000 1.84973 A18 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A19 1.90995 -0.00000 0.00000 -0.00000 -0.00000 1.90995 A20 1.87927 -0.00000 0.00000 -0.00000 -0.00000 1.87927 A21 1.93353 -0.00000 0.00000 -0.00000 -0.00000 1.93353 A22 1.90104 0.00000 0.00000 0.00000 0.00000 1.90104 A23 1.87626 0.00000 0.00000 -0.00000 -0.00000 1.87626 A24 1.89497 0.00000 0.00000 0.00000 0.00000 1.89497 A25 1.95703 0.00000 0.00000 0.00000 0.00000 1.95703 A26 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A27 2.14224 0.00000 0.00000 0.00000 0.00000 2.14224 A28 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A29 2.02935 0.00000 0.00000 0.00000 0.00000 2.02935 A30 1.92286 -0.00000 0.00000 0.00000 0.00000 1.92286 A31 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A32 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A33 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A34 1.89241 0.00000 0.00000 -0.00000 -0.00000 1.89241 A35 1.89107 -0.00000 0.00000 0.00000 0.00000 1.89107 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11174 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A38 2.18477 0.00000 0.00000 0.00000 0.00000 2.18477 A39 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A40 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A41 2.16077 -0.00000 0.00000 -0.00000 -0.00000 2.16077 A42 2.13342 -0.00000 0.00000 -0.00000 -0.00000 2.13342 A43 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 A44 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A47 2.20260 -0.00000 0.00000 -0.00000 -0.00000 2.20260 A48 2.04606 -0.00000 0.00000 -0.00000 -0.00000 2.04606 A49 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A53 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A54 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A55 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A56 2.21480 -0.00000 0.00000 -0.00000 -0.00000 2.21480 A57 1.92848 0.00000 0.00000 -0.00000 -0.00000 1.92848 A58 2.10516 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08829 A78 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A79 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A80 2.08752 -0.00000 0.00000 -0.00000 -0.00000 2.08752 A81 2.08666 -0.00000 0.00000 -0.00000 -0.00000 2.08666 A82 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A83 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A84 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D2 -3.12644 -0.00000 0.00000 -0.00000 -0.00000 -3.12644 D3 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D4 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D5 -2.86609 0.00000 0.00000 -0.00000 -0.00000 -2.86609 D6 -0.79097 0.00000 0.00000 -0.00000 -0.00000 -0.79098 D7 1.33403 -0.00000 0.00000 -0.00000 -0.00000 1.33402 D8 3.00406 0.00000 0.00000 0.00000 0.00000 3.00406 D9 0.01699 0.00000 0.00000 0.00000 0.00000 0.01699 D10 -1.03561 -0.00000 0.00000 -0.00000 -0.00000 -1.03561 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.416780D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472898 2.591664 2 9 0 -3.556753 -1.012208 1.734254 3 9 0 -6.955567 -0.992644 -1.493796 4 8 0 -0.810247 0.377283 -1.214068 5 7 0 -2.235621 1.998447 0.849179 6 7 0 1.595688 -1.030317 0.201465 7 7 0 -2.017949 2.782755 -0.241232 8 7 0 -3.912014 3.418884 0.836698 9 7 0 8.778249 0.623468 -1.724933 10 6 0 -1.520869 -0.153327 -0.117484 11 6 0 -0.845205 -1.510788 0.243363 12 6 0 -1.409800 0.829737 1.070457 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756612 -2.417714 -0.979192 15 6 0 0.511450 -1.321221 0.856838 16 6 0 -3.938724 -0.807457 0.446722 17 6 0 -3.444478 -0.186693 -1.787140 18 6 0 2.682266 -0.902063 1.038022 19 6 0 -5.273558 -1.016219 0.142529 20 6 0 -4.773422 -0.384851 -2.146438 21 6 0 -3.372121 2.383633 1.460536 22 6 0 2.406595 -1.104598 2.371479 23 6 0 -5.667465 -0.797248 -1.169842 24 6 0 3.989624 -0.576474 0.465084 25 6 0 -3.052094 3.614793 -0.192048 26 6 0 5.137300 -0.464391 1.265934 27 6 0 4.112197 -0.369040 -0.917646 28 6 0 6.366366 -0.156426 0.710284 29 6 0 5.337374 -0.060804 -1.484608 30 6 0 6.477968 0.048460 -0.674589 31 6 0 7.741155 0.364459 -1.251627 32 1 0 -1.489421 -1.977498 0.997827 33 1 0 -0.366614 1.145280 1.165274 34 1 0 -1.728065 0.376281 2.010276 35 1 0 -0.107646 -1.970309 -1.733200 36 1 0 -1.745554 -2.573576 -1.417949 37 1 0 -0.345412 -3.391303 -0.703502 38 1 0 -1.053967 1.317884 -1.280980 39 1 0 -2.721839 0.130885 -2.531347 40 1 0 -5.976835 -1.334803 0.901658 41 1 0 -5.117812 -0.224570 -3.161369 42 1 0 -3.750060 1.889221 2.345113 43 1 0 3.078934 -1.066117 3.216766 44 1 0 -3.177401 4.395985 -0.928546 45 1 0 5.071039 -0.621847 2.338292 46 1 0 3.225985 -0.453634 -1.537170 47 1 0 7.247358 -0.072889 1.337910 48 1 0 5.422590 0.097773 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509946 4.262227 6.302373 0.000000 5 N 4.898725 3.404819 6.059212 2.986109 0.000000 6 N 2.573896 5.375632 8.717758 3.126275 4.926649 7 N 5.813324 4.546670 6.340554 2.862037 1.360704 8 N 6.981352 4.535019 5.844313 4.803951 2.197293 9 N 9.353522 12.914862 15.818287 9.605250 11.393943 10 C 3.772981 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504116 2.905649 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836821 14 C 3.988998 4.144759 6.381433 2.805362 5.003288 15 C 1.757641 4.173203 7.835164 2.986712 4.308904 16 C 5.198379 1.358515 3.591830 3.734863 3.306906 17 C 6.198210 3.618604 3.614326 2.754207 3.631301 18 C 2.544640 6.278712 9.965246 4.348135 5.712637 19 C 6.517990 2.341159 2.346757 4.868609 4.337814 20 C 7.357735 4.115049 2.357353 4.142091 4.592850 21 C 5.756748 3.411855 5.741812 4.212143 1.346759 22 C 1.711739 5.998008 10.129312 5.039860 5.787612 23 C 7.468803 3.596538 1.342510 4.997404 4.865173 24 C 3.977970 7.664754 11.126887 5.173776 6.747697 25 C 6.934397 5.037306 6.177388 4.068399 2.088864 26 C 4.693328 8.723874 12.415015 6.498625 7.784549 27 C 4.984116 8.139965 11.100281 4.987516 7.001533 28 C 6.068092 10.012451 13.528900 7.449278 8.868875 29 C 6.297498 9.506404 12.328212 6.169145 8.187632 30 C 6.767432 10.374158 13.498698 7.315547 9.058197 31 C 8.187175 11.766623 14.761233 8.551494 10.325665 32 H 2.794236 2.397492 6.087436 3.301325 4.048092 33 H 3.183580 3.893003 7.419951 2.539271 2.078700 34 H 3.145769 2.312615 6.440439 3.352430 2.058442 35 H 4.436957 4.983726 6.921501 2.504862 5.191144 36 H 4.849107 3.956601 5.445120 3.102247 5.126736 37 H 3.967021 4.681395 7.076178 3.831317 5.918878 38 H 5.102781 4.559046 6.341350 0.973965 2.529239 39 H 6.392781 4.494340 4.501476 2.334550 3.892576 40 H 6.936781 2.579551 2.610208 5.839620 5.010987 41 H 8.311510 5.198500 2.597706 4.765431 5.416025 42 H 5.622348 2.971332 5.772144 4.857595 2.131497 43 H 2.445901 6.799492 11.085396 6.069713 6.575828 44 H 7.890268 6.040113 6.605404 4.672784 3.129768 45 H 4.411811 8.657715 12.627812 6.943129 7.903839 46 H 4.921289 7.551142 10.195902 4.133519 6.444881 47 H 6.764165 10.852106 14.511636 8.464056 9.718857 48 H 7.126625 10.012741 12.471291 6.381491 8.593400 6 7 8 9 10 6 N 0.000000 7 N 5.271990 0.000000 8 N 7.108706 2.270258 0.000000 9 N 7.618083 11.109536 13.244587 0.000000 10 C 3.253271 2.980433 4.403264 10.452710 0.000000 11 C 2.488086 4.477128 5.836011 10.051871 1.558663 12 C 3.639767 2.429950 3.608241 10.566602 1.545948 13 C 4.677496 3.326719 4.136431 11.873859 1.529561 14 C 2.975255 5.401893 6.878947 10.035860 2.540488 15 C 1.299888 4.944314 6.483521 8.876222 2.538425 16 C 5.544325 4.129441 4.244380 12.980178 2.567535 17 C 5.483569 3.639016 4.483671 12.249705 2.547378 18 C 1.377290 6.107896 7.886422 6.864559 4.422911 19 C 6.869514 5.017815 4.691035 14.269873 3.859386 20 C 6.818713 4.610442 4.910146 13.595667 3.840489 21 C 6.157877 2.211129 1.323783 12.683725 3.514747 22 C 2.317768 6.443165 7.921002 7.769477 4.746033 23 C 7.395147 5.195932 4.988345 14.526018 4.326239 24 C 2.450795 6.919122 8.862103 5.400645 5.557335 25 C 6.582839 1.328217 1.355050 12.298567 4.068038 26 C 3.741173 8.000819 9.856681 4.835828 6.807483 27 C 2.832404 6.926042 9.045113 4.838266 5.693701 28 C 4.876674 8.935375 10.883195 3.515067 7.930555 29 C 4.216990 7.983269 10.151249 3.516476 6.993789 30 C 5.076207 8.935591 11.027034 2.593290 8.020753 31 C 6.467120 10.104908 12.226486 1.169046 9.345559 32 H 3.324040 4.947183 5.917420 10.936337 2.138342 33 H 3.084280 2.717810 4.224583 9.604900 2.159665 34 H 4.037035 3.308238 3.924838 11.153274 2.202448 35 H 2.743695 5.335434 7.079619 9.256720 2.812323 36 H 4.020951 5.490824 6.759183 11.002988 2.756682 37 H 3.187647 6.413274 7.840378 10.020124 3.494225 38 H 3.838276 2.038673 4.131247 9.866700 1.932921 39 H 5.240009 3.573864 4.855016 11.538846 2.711059 40 H 7.610919 5.825226 5.183170 15.114440 4.721246 41 H 7.551753 5.213478 5.541953 13.995822 4.712569 42 H 6.457241 3.238486 2.154394 13.233516 3.899447 43 H 3.360556 7.262905 8.640215 7.730283 5.754007 44 H 7.314648 2.102199 2.147200 12.561994 4.908988 45 H 4.100114 8.276413 9.963811 5.639505 7.050078 46 H 2.452199 6.297025 8.460655 5.658890 4.963700 47 H 5.843761 9.823152 11.703644 3.494216 8.888557 48 H 4.849093 8.241509 10.472134 3.496450 7.363033 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840833 4.498466 17 C 3.554208 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443555 5.892077 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860581 5.836916 20 C 4.733896 4.810155 2.440669 4.650780 6.150311 21 C 4.799305 2.533271 3.409322 5.987162 5.401160 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075478 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612279 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016396 6.502305 6.177640 26 C 6.158812 6.676638 8.310785 6.602595 4.722288 27 C 5.217986 5.990165 7.112417 5.282628 4.125630 28 C 7.352488 7.846719 9.432076 7.661891 5.971454 29 C 6.581233 7.269509 8.390758 6.553406 5.510041 30 C 7.543391 8.116185 9.476993 7.649441 6.310358 31 C 8.914995 9.452435 10.782006 8.945767 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176812 2.636239 34 H 2.731749 1.090952 2.896847 4.205598 3.037658 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739742 39 H 3.730397 3.896516 2.129708 3.573047 4.903323 40 H 5.176673 5.056831 3.427832 5.653408 6.488454 41 H 5.612640 5.724445 3.426226 5.347134 7.002658 42 H 4.941214 2.867765 3.712228 6.209786 5.539168 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457745 4.454050 4.810882 7.231134 7.034321 45 H 6.338840 6.761344 8.540902 6.942072 4.844964 46 H 4.567544 5.471495 6.301937 4.475492 3.721918 47 H 8.291874 8.708194 10.399956 8.656252 6.867475 48 H 7.049920 7.769068 8.674545 6.855082 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395868 4.142368 6.901443 4.112371 4.757984 22 C 6.637473 7.236831 1.376635 7.997548 8.513651 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931733 7.777552 1.464053 9.279222 9.145914 25 C 4.555264 4.141205 7.402562 5.147146 4.772816 26 C 9.119376 9.112919 2.504135 10.485825 10.482033 27 C 8.177472 7.608720 2.480616 9.467588 8.970196 28 C 10.328998 10.123770 3.773060 11.685437 11.502518 29 C 9.504394 8.787963 3.757789 10.777396 10.137614 30 C 10.511774 9.987392 4.271285 11.827915 11.355521 31 C 11.860748 11.211999 5.695518 13.161789 12.568882 32 H 2.769801 3.845163 4.308265 3.996910 4.817426 33 H 4.133941 4.468126 3.674708 5.458588 5.720900 34 H 2.955157 4.205162 4.693662 4.242412 5.208819 35 H 4.558667 3.783999 4.074853 5.578109 4.945090 36 H 3.377301 2.952940 5.332104 4.160200 3.806468 37 H 4.572873 4.587812 4.289062 5.535650 5.543293 38 H 3.977921 2.869581 4.925989 5.027859 4.181229 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303265 4.634471 7.132642 3.951456 5.137384 43 H 7.549011 8.268457 2.220627 8.900424 9.533498 44 H 5.435696 4.670059 8.140786 5.901951 5.185262 45 H 9.208057 9.472201 2.734129 10.582419 10.820461 46 H 7.442719 6.680480 2.669893 8.682172 8.022870 47 H 11.245543 11.139760 4.649465 12.613174 12.519471 48 H 9.872265 8.904764 4.627747 11.087070 10.215586 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722869 8.821896 0.000000 24 C 7.996778 2.533622 9.796994 0.000000 25 C 2.085474 7.657780 5.221336 8.220969 0.000000 26 C 8.975487 3.014771 11.080918 1.403953 9.264535 27 C 8.321538 3.777363 9.792281 1.403565 8.229489 28 C 10.092221 4.397544 12.196664 2.425998 10.185464 29 C 9.513382 4.954632 11.033943 2.425622 9.250075 30 C 10.345823 5.213842 12.184910 2.807356 10.186935 31 C 11.616273 6.613816 13.459099 4.231600 11.321731 32 H 4.772644 4.222299 4.852611 5.680371 5.927180 33 H 3.264011 3.769293 6.109435 4.736192 3.892636 34 H 2.652282 4.406686 5.197037 5.998944 4.134156 35 H 6.309799 4.890731 5.710082 4.854157 6.499099 36 H 5.958634 5.810163 4.312572 6.358183 6.442498 37 H 6.869784 4.717846 5.938926 5.299188 7.528154 38 H 3.745073 5.584296 5.076466 5.663492 3.233276 39 H 4.629565 7.201733 3.375180 7.383948 4.209394 40 H 4.574237 8.514415 2.162356 10.004797 5.852248 41 H 5.586785 9.381021 2.143889 9.809199 5.274919 42 H 1.081554 6.846025 4.821666 8.337678 3.146735 43 H 7.523379 1.080755 9.788468 2.939534 8.433293 44 H 3.129727 8.504564 5.764401 8.833675 1.080923 45 H 9.005016 2.708027 11.298373 2.163430 9.504579 46 H 7.782758 4.046318 8.907662 2.146451 7.601034 47 H 10.900591 5.056251 13.175969 3.410023 11.046197 48 H 9.934460 5.899853 11.211956 3.409771 9.474776 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735350 5.166380 6.872735 6.404061 7.171919 34 H 6.956580 6.575477 8.215448 7.894662 8.640309 35 H 6.226720 4.586531 7.153574 5.775486 6.968959 36 H 7.682810 6.278816 8.727843 7.515739 8.663369 37 H 6.519634 5.389825 7.583613 6.632978 7.641421 38 H 6.927847 5.446740 7.823047 6.541519 7.662192 39 H 8.748701 7.039745 9.653300 8.129165 9.385670 40 H 11.154116 10.297142 12.400799 11.633084 12.630126 41 H 11.172549 9.499907 12.119435 10.590055 11.862577 42 H 9.256851 8.806841 10.449853 10.052404 10.822179 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877918 8.708837 10.700174 9.626711 10.592055 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496294 3.322720 0.000000 34 H 10.015303 2.573379 1.777339 0.000000 35 H 8.202849 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501376 4.733329 4.522686 1.773713 37 H 8.933015 2.490406 4.906461 4.844689 1.770885 38 H 8.846697 4.030152 2.546843 3.489040 3.451412 39 H 10.543552 4.291760 4.499010 4.655551 3.447617 40 H 13.989545 4.534225 6.139615 4.712631 6.464806 41 H 13.013343 5.791104 6.570404 6.212674 5.494456 42 H 12.137111 4.677306 3.659669 2.547463 6.692966 43 H 6.614332 5.159861 4.579377 5.161722 5.956007 44 H 11.643559 6.868878 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836675 6.879802 6.724148 46 H 4.597562 5.566275 4.771425 6.149451 3.667673 47 H 2.672230 8.948435 7.712737 9.011773 8.193167 48 H 2.672943 8.043782 6.960581 8.488086 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083326 4.625391 2.398788 0.000000 40 H 4.981854 6.206340 6.002940 4.952652 0.000000 41 H 4.464243 6.232585 4.736018 2.502791 4.298688 42 H 6.172134 6.983526 4.554547 5.284775 4.175694 43 H 6.857747 5.700977 6.556985 8.253641 9.350875 44 H 7.131934 8.289311 3.756047 4.579038 6.635391 45 H 8.023997 6.801495 7.374102 9.220029 11.163680 46 H 5.405975 4.698912 4.639169 6.058602 9.561183 47 H 9.732454 8.534013 8.815034 10.695680 13.291427 48 H 7.733718 6.990715 6.712420 8.144530 11.997706 41 42 43 44 45 41 H 0.000000 42 H 6.054767 0.000000 43 H 10.419955 7.491927 0.000000 44 H 5.486367 4.162769 9.282236 0.000000 45 H 11.585197 9.171549 2.222065 10.192528 0.000000 46 H 8.503496 8.320234 4.795484 8.055593 4.295547 47 H 13.159178 11.216397 4.678927 11.566472 2.457333 48 H 10.562772 10.552444 6.336886 9.750824 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933911 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925319504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 3104. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3454 3282. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3104. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3350 2944. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000963 -0.000004755 -0.000002107 2 9 -0.000000629 -0.000003261 -0.000002967 3 9 0.000000611 0.000002513 -0.000004158 4 8 0.000000485 0.000002100 0.000000613 5 7 -0.000000263 -0.000001701 0.000002995 6 7 -0.000000078 -0.000000389 -0.000000998 7 7 -0.000000014 0.000000360 0.000004644 8 7 -0.000000340 -0.000001562 0.000004880 9 7 0.000000463 0.000003240 0.000004678 10 6 0.000000034 0.000000144 -0.000000628 11 6 -0.000000081 -0.000000490 -0.000002839 12 6 -0.000000459 -0.000001967 0.000001192 13 6 0.000000186 0.000000716 -0.000001458 14 6 0.000000418 0.000001719 -0.000004426 15 6 -0.000000212 -0.000001535 -0.000002062 16 6 -0.000000297 -0.000000972 -0.000002744 17 6 0.000000699 0.000003125 -0.000001421 18 6 -0.000000465 -0.000001882 -0.000000498 19 6 0.000000043 -0.000000385 -0.000003625 20 6 0.000000694 0.000003720 -0.000002280 21 6 -0.000000583 -0.000002772 0.000003262 22 6 -0.000000859 -0.000004248 -0.000000865 23 6 0.000000397 0.000001911 -0.000003183 24 6 -0.000000205 -0.000000802 0.000000664 25 6 -0.000000143 0.000000273 0.000005574 26 6 -0.000000478 -0.000002216 0.000001313 27 6 0.000000300 0.000001705 0.000001068 28 6 -0.000000267 -0.000001196 0.000002436 29 6 0.000000412 0.000002746 0.000002018 30 6 0.000000054 0.000001282 0.000002801 31 6 0.000000938 0.000002513 0.000003534 32 1 -0.000000345 -0.000001876 -0.000003903 33 1 -0.000000474 -0.000002164 0.000002157 34 1 -0.000000760 -0.000003725 0.000000269 35 1 0.000000678 0.000003094 -0.000003381 36 1 0.000000563 0.000002487 -0.000005084 37 1 0.000000326 0.000001221 -0.000006041 38 1 0.000000434 0.000002267 0.000002212 39 1 0.000000953 0.000004488 -0.000000586 40 1 -0.000000293 -0.000001792 -0.000004444 41 1 0.000001166 0.000005570 -0.000002117 42 1 -0.000000934 -0.000004372 0.000002279 43 1 -0.000001163 -0.000005785 -0.000000535 44 1 0.000000237 0.000001574 0.000006990 45 1 -0.000000864 -0.000004161 0.000001004 46 1 0.000000575 0.000002815 0.000000602 47 1 -0.000000460 -0.000002292 0.000002785 48 1 0.000000963 0.000004715 0.000002376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006990 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000040 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 58 Trust test= 0.00D+00 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00102 0.00260 0.00282 0.00486 0.00517 Eigenvalues --- 0.00692 0.00994 0.01312 0.01510 0.01567 Eigenvalues --- 0.01585 0.01803 0.01884 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02249 0.02259 0.02268 0.02283 0.02355 Eigenvalues --- 0.02377 0.02460 0.03097 0.03347 0.03946 Eigenvalues --- 0.04832 0.04986 0.05287 0.05505 0.05636 Eigenvalues --- 0.05682 0.05841 0.05998 0.06360 0.06584 Eigenvalues --- 0.07278 0.08330 0.08405 0.09415 0.12014 Eigenvalues --- 0.14550 0.15743 0.15883 0.15961 0.15998 Eigenvalues --- 0.16001 0.16001 0.16006 0.16008 0.16013 Eigenvalues --- 0.16024 0.16090 0.16161 0.16387 0.17221 Eigenvalues --- 0.18110 0.19144 0.20104 0.21039 0.22022 Eigenvalues --- 0.22441 0.22909 0.23446 0.23838 0.24122 Eigenvalues --- 0.24289 0.24535 0.24742 0.24960 0.24977 Eigenvalues --- 0.25128 0.25661 0.26109 0.26679 0.26914 Eigenvalues --- 0.27851 0.28319 0.29848 0.31486 0.32253 Eigenvalues --- 0.32975 0.33515 0.33922 0.34043 0.34419 Eigenvalues --- 0.34460 0.34518 0.34579 0.34908 0.35359 Eigenvalues --- 0.35374 0.35438 0.35483 0.35503 0.35581 Eigenvalues --- 0.35682 0.35864 0.35982 0.36580 0.36628 Eigenvalues --- 0.37787 0.40929 0.41476 0.42134 0.42314 Eigenvalues --- 0.43265 0.43462 0.45021 0.45516 0.46102 Eigenvalues --- 0.46355 0.46732 0.47064 0.47369 0.47460 Eigenvalues --- 0.48004 0.49005 0.50919 0.51032 0.51284 Eigenvalues --- 0.52436 0.53031 0.54418 0.55439 0.59615 Eigenvalues --- 0.63354 0.64092 1.22634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.05382501D-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= 1.02196261D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 -0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 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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 0.000005 0.000004 NO Predicted change in Energy=-9.267418D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749513 -1.472900 2.591666 2 9 0 -3.556754 -1.012211 1.734253 3 9 0 -6.955567 -0.992645 -1.493798 4 8 0 -0.810245 0.377280 -1.214066 5 7 0 -2.235619 1.998448 0.849177 6 7 0 1.595687 -1.030318 0.201467 7 7 0 -2.017944 2.782755 -0.241232 8 7 0 -3.912009 3.418890 0.836694 9 7 0 8.778245 0.623474 -1.724936 10 6 0 -1.520870 -0.153329 -0.117483 11 6 0 -0.845206 -1.510789 0.243366 12 6 0 -1.409801 0.829736 1.070458 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756613 -2.417717 -0.979189 15 6 0 0.511450 -1.321222 0.856840 16 6 0 -3.938725 -0.807459 0.446721 17 6 0 -3.444478 -0.186694 -1.787140 18 6 0 2.682265 -0.902063 1.038023 19 6 0 -5.273558 -1.016221 0.142527 20 6 0 -4.773421 -0.384852 -2.146439 21 6 0 -3.372119 2.383638 1.460533 22 6 0 2.406595 -1.104599 2.371480 23 6 0 -5.667465 -0.797250 -1.169843 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052086 3.614795 -0.192051 26 6 0 5.137300 -0.464396 1.265933 27 6 0 4.112194 -0.369033 -0.917645 28 6 0 6.366366 -0.156431 0.710282 29 6 0 5.337369 -0.060795 -1.484608 30 6 0 6.477965 0.048463 -0.674590 31 6 0 7.741152 0.364464 -1.251629 32 1 0 -1.489421 -1.977498 0.997830 33 1 0 -0.366615 1.145277 1.165278 34 1 0 -1.728069 0.376281 2.010277 35 1 0 -0.107647 -1.970313 -1.733196 36 1 0 -1.745556 -2.573578 -1.417945 37 1 0 -0.345414 -3.391306 -0.703497 38 1 0 -1.053963 1.317882 -1.280979 39 1 0 -2.721838 0.130885 -2.531347 40 1 0 -5.976836 -1.334806 0.901655 41 1 0 -5.117811 -0.224570 -3.161370 42 1 0 -3.750061 1.889228 2.345110 43 1 0 3.078935 -1.066117 3.216767 44 1 0 -3.177391 4.395988 -0.928550 45 1 0 5.071041 -0.621859 2.338290 46 1 0 3.225980 -0.453622 -1.537168 47 1 0 7.247359 -0.072898 1.337906 48 1 0 5.422584 0.097787 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414898 0.000000 3 F 8.734410 4.687497 0.000000 4 O 4.509945 4.262227 6.302374 0.000000 5 N 4.898728 3.404824 6.059214 2.986109 0.000000 6 N 2.573896 5.375631 8.717757 3.126272 4.926648 7 N 5.813324 4.546675 6.340559 2.862037 1.360704 8 N 6.981355 4.535028 5.844320 4.803950 2.197293 9 N 9.353523 12.914862 15.818284 9.605246 11.393937 10 C 3.772982 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134296 6.373595 2.385400 3.822957 12 C 3.504118 2.905650 6.375892 2.404835 1.448043 13 C 4.958773 2.372721 4.139244 2.420969 2.836822 14 C 3.988997 4.144756 6.381432 2.805362 5.003288 15 C 1.757641 4.173203 7.835164 2.986710 4.308904 16 C 5.198382 1.358515 3.591830 3.734863 3.306910 17 C 6.198212 3.618604 3.614326 2.754208 3.631302 18 C 2.544640 6.278713 9.965246 4.348132 5.712636 19 C 6.517993 2.341159 2.346757 4.868609 4.337817 20 C 7.357737 4.115049 2.357353 4.142092 4.592851 21 C 5.756752 3.411862 5.741816 4.212143 1.346759 22 C 1.711739 5.998010 10.129313 5.039858 5.787612 23 C 7.468805 3.596538 1.342510 4.997405 4.865176 24 C 3.977970 7.664754 11.126886 5.173772 6.747694 25 C 6.934398 5.037314 6.177395 4.068399 2.088865 26 C 4.693328 8.723876 12.415015 6.498624 7.784550 27 C 4.984116 8.139963 11.100278 4.987510 7.001525 28 C 6.068092 10.012452 13.528899 7.449276 8.868875 29 C 6.297498 9.506403 12.328207 6.169138 8.187624 30 C 6.767433 10.374158 13.498696 7.315543 9.058192 31 C 8.187176 11.766623 14.761231 8.551489 10.325660 32 H 2.794237 2.397491 6.087437 3.301325 4.048093 33 H 3.183579 3.893003 7.419951 2.539272 2.078700 34 H 3.145774 2.312615 6.440437 3.352430 2.058442 35 H 4.436956 4.983724 6.921499 2.504862 5.191144 36 H 4.849107 3.956597 5.445119 3.102247 5.126736 37 H 3.967020 4.681391 7.076176 3.831317 5.918878 38 H 5.102781 4.559048 6.341352 0.973965 2.529238 39 H 6.392782 4.494340 4.501476 2.334551 3.892575 40 H 6.936784 2.579551 2.610208 5.839621 5.010992 41 H 8.311512 5.198500 2.597706 4.765432 5.416025 42 H 5.622353 2.971340 5.772146 4.857596 2.131497 43 H 2.445901 6.799494 11.085398 6.069711 6.575828 44 H 7.890269 6.040121 6.605413 4.672784 3.129768 45 H 4.411811 8.657718 12.627814 6.943129 7.903843 46 H 4.921289 7.551139 10.195897 4.133510 6.444870 47 H 6.764165 10.852109 14.511636 8.464054 9.718858 48 H 7.126625 10.012739 12.471286 6.381483 8.593389 6 7 8 9 10 6 N 0.000000 7 N 5.271987 0.000000 8 N 7.108704 2.270258 0.000000 9 N 7.618084 11.109526 13.244578 0.000000 10 C 3.253270 2.980434 4.403265 10.452708 0.000000 11 C 2.488086 4.477128 5.836013 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566601 1.545948 13 C 4.677495 3.326722 4.136434 11.873857 1.529561 14 C 2.975255 5.401893 6.878948 10.035862 2.540488 15 C 1.299888 4.944313 6.483522 8.876222 2.538425 16 C 5.544324 4.129446 4.244387 12.980177 2.567535 17 C 5.483568 3.639019 4.483673 12.249702 2.547379 18 C 1.377290 6.107892 7.886420 6.864560 4.422911 19 C 6.869513 5.017820 4.691044 14.269871 3.859386 20 C 6.818712 4.610445 4.910149 13.595663 3.840490 21 C 6.157877 2.211129 1.323783 12.683720 3.514749 22 C 2.317768 6.443162 7.921002 7.769478 4.746033 23 C 7.395146 5.195937 4.988351 14.526015 4.326239 24 C 2.450795 6.919116 8.862099 5.400645 5.557334 25 C 6.582836 1.328217 1.355050 12.298556 4.068039 26 C 3.741173 8.000816 9.856680 4.835829 6.807483 27 C 2.832405 6.926030 9.045103 4.838267 5.693697 28 C 4.876674 8.935371 10.883193 3.515067 7.930554 29 C 4.216990 7.983257 10.151238 3.516477 6.993785 30 C 5.076208 8.935582 11.027026 2.593290 8.020751 31 C 6.467120 10.104899 12.226478 1.169046 9.345558 32 H 3.324040 4.947184 5.917423 10.936338 2.138342 33 H 3.084279 2.717811 4.224583 9.604899 2.159665 34 H 4.037037 3.308239 3.924839 11.153276 2.202448 35 H 2.743694 5.335434 7.079619 9.256721 2.812323 36 H 4.020951 5.490825 6.759185 11.002990 2.756682 37 H 3.187648 6.413274 7.840380 10.020128 3.494225 38 H 3.838273 2.038673 4.131246 9.866693 1.932921 39 H 5.240008 3.573864 4.855016 11.538841 2.711059 40 H 7.610918 5.825232 5.183180 15.114439 4.721246 41 H 7.551752 5.213481 5.541956 13.995817 4.712570 42 H 6.457242 3.238486 2.154394 13.233513 3.899448 43 H 3.360556 7.262902 8.640215 7.730284 5.754007 44 H 7.314644 2.102199 2.147200 12.561979 4.908989 45 H 4.100114 8.276415 9.963816 5.639505 7.050080 46 H 2.452199 6.297009 8.460641 5.658891 4.963694 47 H 5.843761 9.823150 11.703644 3.494217 8.888558 48 H 4.849094 8.241494 10.472119 3.496450 7.363028 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524798 3.895338 3.054448 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076510 1.394687 3.840831 4.498467 17 C 3.554208 3.652247 1.396527 3.585368 4.891538 18 C 3.666754 4.443555 5.892077 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860579 5.836916 20 C 4.733896 4.810156 2.440669 4.650780 6.150312 21 C 4.799307 2.533271 3.409325 5.987163 5.401161 22 C 3.907438 4.472045 6.144194 4.791362 2.435700 23 C 5.075478 5.078753 2.796743 5.174816 6.523877 24 C 4.929267 5.612279 7.043202 5.291772 3.578521 25 C 5.597457 3.470963 4.016399 6.502306 6.177640 26 C 6.158812 6.676640 8.310785 6.602594 4.722288 27 C 5.217985 5.990161 7.112414 5.282630 4.125630 28 C 7.352488 7.846721 9.432076 7.661891 5.971454 29 C 6.581232 7.269505 8.390754 6.553408 5.510041 30 C 7.543391 8.116183 9.476991 7.649441 6.310358 31 C 8.914995 9.452434 10.782004 8.945769 7.717239 32 H 1.096379 2.809302 2.637340 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896846 4.205598 3.037660 35 H 2.159156 4.170894 3.513941 1.090805 2.740965 36 H 2.167972 4.229353 2.679559 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730223 38 H 3.220029 2.427790 2.700146 3.759547 3.739740 39 H 3.730398 3.896516 2.129708 3.573049 4.903323 40 H 5.176672 5.056831 3.427832 5.653405 6.488454 41 H 5.612641 5.724445 3.426226 5.347135 7.002659 42 H 4.941217 2.867765 3.712230 6.209788 5.539171 43 H 4.943453 5.324438 7.137461 5.843312 3.496615 44 H 6.457746 4.454050 4.810886 7.231134 7.034320 45 H 6.338840 6.761349 8.540904 6.942070 4.844964 46 H 4.567544 5.471488 6.301932 4.475495 3.721918 47 H 8.291874 8.708197 10.399957 8.656251 6.867475 48 H 7.049920 7.769063 8.674541 6.855085 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384881 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123765 2.426547 0.000000 21 C 3.395874 4.142369 6.901443 4.112377 4.757986 22 C 6.637475 7.236831 1.376635 7.997550 8.513652 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777550 1.464053 9.279221 9.145912 25 C 4.555271 4.141207 7.402559 5.147154 4.772820 26 C 9.119377 9.112919 2.504135 10.485825 10.482033 27 C 8.177469 7.608715 2.480616 9.467585 8.970191 28 C 10.328998 10.123769 3.773060 11.685437 11.502517 29 C 9.504392 8.787958 3.757789 10.777393 10.137609 30 C 10.511773 9.987389 4.271286 11.827914 11.355518 31 C 11.860747 11.211996 5.695519 13.161788 12.568878 32 H 2.769801 3.845164 4.308265 3.996910 4.817427 33 H 4.133941 4.468126 3.674706 5.458588 5.720900 34 H 2.955156 4.205161 4.693665 4.242411 5.208818 35 H 4.558665 3.783999 4.074852 5.578106 4.945089 36 H 3.377298 2.952941 5.332104 4.160197 3.806468 37 H 4.572871 4.587812 4.289063 5.535648 5.543293 38 H 3.977923 2.869583 4.925985 5.027861 4.181231 39 H 3.351148 1.084854 6.558331 3.869978 2.150147 40 H 2.153823 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165638 8.884542 3.400985 1.083687 42 H 3.303270 4.634471 7.132643 3.951461 5.137385 43 H 7.549013 8.268457 2.220628 8.900426 9.533498 44 H 5.435703 4.670062 8.140782 5.901960 5.185268 45 H 9.208060 9.472202 2.734129 10.582421 10.820462 46 H 7.442715 6.680474 2.669893 8.682168 8.022864 47 H 11.245544 11.139760 4.649466 12.613175 12.519471 48 H 9.872262 8.904758 4.627747 11.087065 10.215580 21 22 23 24 25 21 C 0.000000 22 C 6.811106 0.000000 23 C 4.722873 8.821897 0.000000 24 C 7.996776 2.533622 9.796993 0.000000 25 C 2.085474 7.657779 5.221343 8.220963 0.000000 26 C 8.975488 3.014771 11.080918 1.403953 9.264533 27 C 8.321530 3.777363 9.792277 1.403565 8.229476 28 C 10.092221 4.397544 12.196664 2.425999 10.185460 29 C 9.513375 4.954632 11.033939 2.425622 9.250061 30 C 10.345818 5.213842 12.184908 2.807357 10.186925 31 C 11.616268 6.613816 13.459096 4.231600 11.321720 32 H 4.772646 4.222299 4.852612 5.680371 5.927182 33 H 3.264011 3.769292 6.109436 4.736191 3.892636 34 H 2.652282 4.406690 5.197035 5.998947 4.134156 35 H 6.309800 4.890730 5.710080 4.854157 6.499099 36 H 5.958635 5.810163 4.312571 6.358183 6.442500 37 H 6.869785 4.717846 5.938925 5.299189 7.528155 38 H 3.745073 5.584294 5.076468 5.663486 3.233275 39 H 4.629564 7.201733 3.375180 7.383946 4.209394 40 H 4.574245 8.514417 2.162356 10.004796 5.852256 41 H 5.586785 9.381022 2.143889 9.809197 5.274922 42 H 1.081554 6.846029 4.821669 8.337679 3.146735 43 H 7.523381 1.080755 9.788470 2.939534 8.433291 44 H 3.129727 8.504561 5.764409 8.833667 1.080923 45 H 9.005022 2.708028 11.298375 2.163430 9.504581 46 H 7.782748 4.046318 8.907657 2.146451 7.601018 47 H 10.900593 5.056252 13.175970 3.410023 11.046195 48 H 9.934449 5.899853 11.211951 3.409772 9.474759 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426010 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451625 2.452202 1.424245 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735352 5.166375 6.872736 6.404056 7.171917 34 H 6.956585 6.575476 8.215452 7.894661 8.640311 35 H 6.226719 4.586532 7.153573 5.775488 6.968959 36 H 7.682809 6.278817 8.727842 7.515740 8.663370 37 H 6.519633 5.389829 7.583613 6.632983 7.641423 38 H 6.927844 5.446730 7.823044 6.541510 7.662185 39 H 8.748700 7.039740 9.653298 8.129159 9.385666 40 H 11.154117 10.297140 12.400799 11.633082 12.630125 41 H 11.172548 9.499903 12.119433 10.590049 11.862573 42 H 9.256855 8.806836 10.449856 10.052398 10.822177 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877914 8.708822 10.700167 9.626695 10.592043 45 H 1.085880 3.403590 2.131877 3.873018 3.392081 46 H 3.392733 1.084591 3.873162 2.148265 3.401697 47 H 2.147277 3.873561 1.084914 3.408049 2.157971 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496293 3.322718 0.000000 34 H 10.015304 2.573378 1.777339 0.000000 35 H 8.202850 3.060696 4.263228 4.705939 0.000000 36 H 9.932642 2.501377 4.733328 4.522685 1.773713 37 H 8.933018 2.490406 4.906461 4.844690 1.770885 38 H 8.846690 4.030152 2.546843 3.489039 3.451411 39 H 10.543548 4.291762 4.499011 4.655550 3.447618 40 H 13.989544 4.534224 6.139616 4.712630 6.464804 41 H 13.013339 5.791106 6.570405 6.212673 5.494455 42 H 12.137109 4.677309 3.659669 2.547464 6.692968 43 H 6.614333 5.159862 4.579376 5.161726 5.956006 44 H 11.643545 6.868880 4.780345 5.186066 7.113408 45 H 4.581468 6.831856 5.836680 6.879809 6.724146 46 H 4.597562 5.566275 4.771418 6.149447 3.667676 47 H 2.672230 8.948435 7.712740 9.011779 8.193166 48 H 2.672943 8.043783 6.960575 8.488084 5.961142 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954810 4.797080 0.000000 39 H 3.083328 4.625393 2.398788 0.000000 40 H 4.981850 6.206337 6.002942 4.952652 0.000000 41 H 4.464244 6.232586 4.736020 2.502791 4.298688 42 H 6.172136 6.983528 4.554547 5.284775 4.175701 43 H 6.857747 5.700977 6.556982 8.253641 9.350878 44 H 7.131936 8.289312 3.756047 4.579038 6.635401 45 H 8.023995 6.801492 7.374102 9.220030 11.163682 46 H 5.405977 4.698919 4.639157 6.058595 9.561179 47 H 9.732453 8.534012 8.815032 10.695679 13.291428 48 H 7.733720 6.990721 6.712409 8.144523 11.997702 41 42 43 44 45 41 H 0.000000 42 H 6.054767 0.000000 43 H 10.419955 7.491931 0.000000 44 H 5.486372 4.162770 9.282233 0.000000 45 H 11.585198 9.171556 2.222066 10.192529 0.000000 46 H 8.503490 8.320227 4.795484 8.055575 4.295547 47 H 13.159177 11.216401 4.678928 11.566468 2.457333 48 H 10.562765 10.552436 6.336886 9.750803 4.958016 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933906 0.0607892 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2923399096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1352 250. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000911 -0.000004663 -0.000002225 2 9 -0.000000634 -0.000003252 -0.000002881 3 9 0.000000500 0.000002492 -0.000004161 4 8 0.000000369 0.000002180 0.000000588 5 7 -0.000000541 -0.000001481 0.000003004 6 7 -0.000000023 -0.000000342 -0.000001089 7 7 0.000000077 0.000000348 0.000004325 8 7 -0.000000459 -0.000001764 0.000005085 9 7 0.000000807 0.000003321 0.000004522 10 6 0.000000032 0.000000124 -0.000000626 11 6 -0.000000057 -0.000000510 -0.000002812 12 6 -0.000000384 -0.000002063 0.000001217 13 6 0.000000171 0.000000835 -0.000001776 14 6 0.000000392 0.000001710 -0.000004441 15 6 -0.000000420 -0.000001630 -0.000001889 16 6 0.000000041 -0.000000894 -0.000002633 17 6 0.000000593 0.000003097 -0.000001371 18 6 -0.000000253 -0.000001831 -0.000000321 19 6 -0.000000159 -0.000000460 -0.000003507 20 6 0.000000935 0.000003757 -0.000002207 21 6 -0.000000656 -0.000002773 0.000003338 22 6 -0.000000868 -0.000004300 -0.000000921 23 6 0.000000501 0.000002008 -0.000003531 24 6 -0.000000109 -0.000000777 0.000000669 25 6 0.000000148 0.000000183 0.000005652 26 6 -0.000000512 -0.000002218 0.000001218 27 6 0.000000392 0.000001712 0.000001161 28 6 -0.000000284 -0.000001175 0.000002201 29 6 0.000000660 0.000002783 0.000002146 30 6 0.000000390 0.000001360 0.000002638 31 6 -0.000000098 0.000002266 0.000004001 32 1 -0.000000329 -0.000001879 -0.000003915 33 1 -0.000000466 -0.000002145 0.000002155 34 1 -0.000000773 -0.000003707 0.000000252 35 1 0.000000674 0.000003088 -0.000003382 36 1 0.000000587 0.000002483 -0.000005077 37 1 0.000000326 0.000001229 -0.000006040 38 1 0.000000437 0.000002230 0.000002224 39 1 0.000000880 0.000004457 -0.000000504 40 1 -0.000000354 -0.000001825 -0.000004365 41 1 0.000001176 0.000005553 -0.000002034 42 1 -0.000000907 -0.000004346 0.000002185 43 1 -0.000001216 -0.000005796 -0.000000605 44 1 0.000000233 0.000001565 0.000006990 45 1 -0.000000855 -0.000004147 0.000000939 46 1 0.000000570 0.000002810 0.000000586 47 1 -0.000000546 -0.000002301 0.000002766 48 1 0.000000920 0.000004689 0.000002454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006990 RMS 0.000002396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000050 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 59 Trust test= 0.00D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00280 0.00486 0.00516 Eigenvalues --- 0.00692 0.00993 0.01312 0.01512 0.01567 Eigenvalues --- 0.01585 0.01803 0.01884 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02249 0.02259 0.02268 0.02283 0.02356 Eigenvalues --- 0.02377 0.02460 0.03094 0.03349 0.03947 Eigenvalues --- 0.04834 0.04988 0.05290 0.05505 0.05636 Eigenvalues --- 0.05682 0.05841 0.05995 0.06378 0.06587 Eigenvalues --- 0.07286 0.08331 0.08405 0.09414 0.12010 Eigenvalues --- 0.14549 0.15747 0.15883 0.15962 0.15998 Eigenvalues --- 0.16001 0.16001 0.16005 0.16008 0.16013 Eigenvalues --- 0.16024 0.16090 0.16160 0.16392 0.17219 Eigenvalues --- 0.18130 0.19148 0.20074 0.21054 0.22023 Eigenvalues --- 0.22437 0.22911 0.23448 0.23842 0.24129 Eigenvalues --- 0.24288 0.24538 0.24744 0.24960 0.24979 Eigenvalues --- 0.25129 0.25678 0.26109 0.26694 0.26933 Eigenvalues --- 0.27850 0.28317 0.29850 0.31492 0.32270 Eigenvalues --- 0.32988 0.33511 0.33915 0.34043 0.34421 Eigenvalues --- 0.34459 0.34518 0.34579 0.34909 0.35359 Eigenvalues --- 0.35374 0.35440 0.35483 0.35506 0.35583 Eigenvalues --- 0.35682 0.35862 0.35981 0.36578 0.36624 Eigenvalues --- 0.37801 0.40934 0.41474 0.42111 0.42316 Eigenvalues --- 0.43269 0.43455 0.45024 0.45526 0.46099 Eigenvalues --- 0.46432 0.46731 0.47066 0.47375 0.47461 Eigenvalues --- 0.48012 0.49018 0.50896 0.51050 0.51299 Eigenvalues --- 0.52440 0.53031 0.54430 0.55470 0.59672 Eigenvalues --- 0.63337 0.64063 1.22626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.64950607D-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= 1.00979269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 -0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 -0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.14127 D102 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D103 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D104 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D105 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D106 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D107 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D108 -3.13974 -0.00000 0.00000 0.00000 0.00000 -3.13974 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D111 3.13888 -0.00000 0.00000 0.00000 0.00000 3.13888 D112 -0.00147 -0.00000 0.00000 0.00000 0.00000 -0.00147 D113 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D114 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D120 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.470217D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472898 2.591663 2 9 0 -3.556752 -1.012207 1.734254 3 9 0 -6.955567 -0.992643 -1.493795 4 8 0 -0.810247 0.377284 -1.214069 5 7 0 -2.235621 1.998447 0.849179 6 7 0 1.595689 -1.030317 0.201465 7 7 0 -2.017951 2.782755 -0.241232 8 7 0 -3.912016 3.418883 0.836700 9 7 0 8.778250 0.623466 -1.724932 10 6 0 -1.520869 -0.153327 -0.117485 11 6 0 -0.845205 -1.510787 0.243362 12 6 0 -1.409799 0.829737 1.070456 13 6 0 -2.986927 -0.390481 -0.483529 14 6 0 -0.756611 -2.417713 -0.979194 15 6 0 0.511451 -1.321221 0.856837 16 6 0 -3.938724 -0.807456 0.446722 17 6 0 -3.444479 -0.186693 -1.787140 18 6 0 2.682266 -0.902062 1.038021 19 6 0 -5.273558 -1.016218 0.142529 20 6 0 -4.773422 -0.384851 -2.146438 21 6 0 -3.372122 2.383632 1.460537 22 6 0 2.406595 -1.104598 2.371478 23 6 0 -5.667465 -0.797248 -1.169841 24 6 0 3.989624 -0.576474 0.465084 25 6 0 -3.052096 3.614792 -0.192047 26 6 0 5.137300 -0.464389 1.265935 27 6 0 4.112198 -0.369042 -0.917646 28 6 0 6.366366 -0.156425 0.710285 29 6 0 5.337375 -0.060806 -1.484608 30 6 0 6.477968 0.048459 -0.674588 31 6 0 7.741156 0.364458 -1.251626 32 1 0 -1.489420 -1.977497 0.997825 33 1 0 -0.366614 1.145281 1.165273 34 1 0 -1.728064 0.376281 2.010276 35 1 0 -0.107645 -1.970308 -1.733201 36 1 0 -1.745553 -2.573575 -1.417950 37 1 0 -0.345411 -3.391303 -0.703504 38 1 0 -1.053968 1.317885 -1.280981 39 1 0 -2.721840 0.130885 -2.531348 40 1 0 -5.976834 -1.334802 0.901659 41 1 0 -5.117813 -0.224571 -3.161368 42 1 0 -3.750060 1.889220 2.345115 43 1 0 3.078934 -1.066117 3.216766 44 1 0 -3.177405 4.395985 -0.928545 45 1 0 5.071038 -0.621843 2.338293 46 1 0 3.225986 -0.453637 -1.537171 47 1 0 7.247358 -0.072887 1.337911 48 1 0 5.422592 0.097769 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414895 0.000000 3 F 8.734407 4.687497 0.000000 4 O 4.509946 4.262227 6.302373 0.000000 5 N 4.898725 3.404817 6.059211 2.986109 0.000000 6 N 2.573896 5.375631 8.717758 3.126276 4.926649 7 N 5.813324 4.546668 6.340552 2.862037 1.360704 8 N 6.981351 4.535017 5.844312 4.803951 2.197292 9 N 9.353522 12.914862 15.818288 9.605252 11.393944 10 C 3.772981 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504115 2.905648 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836820 14 C 3.988998 4.144760 6.381434 2.805361 5.003288 15 C 1.757641 4.173203 7.835164 2.986712 4.308904 16 C 5.198378 1.358515 3.591831 3.734863 3.306905 17 C 6.198210 3.618604 3.614326 2.754207 3.631301 18 C 2.544640 6.278711 9.965246 4.348136 5.712638 19 C 6.517989 2.341159 2.346757 4.868608 4.337812 20 C 7.357734 4.115050 2.357353 4.142091 4.592849 21 C 5.756747 3.411852 5.741812 4.212143 1.346759 22 C 1.711739 5.998007 10.129311 5.039861 5.787612 23 C 7.468802 3.596538 1.342510 4.997404 4.865172 24 C 3.977970 7.664754 11.126887 5.173777 6.747698 25 C 6.934396 5.037304 6.177386 4.068399 2.088864 26 C 4.693328 8.723873 12.415015 6.498626 7.784549 27 C 4.984116 8.139965 11.100282 4.987518 7.001535 28 C 6.068092 10.012450 13.528900 7.449279 8.868876 29 C 6.297498 9.506404 12.328213 6.169147 8.187634 30 C 6.767432 10.374157 13.498699 7.315549 9.058198 31 C 8.187175 11.766622 14.761234 8.551495 10.325666 32 H 2.794236 2.397493 6.087436 3.301325 4.048091 33 H 3.183581 3.893003 7.419951 2.539271 2.078700 34 H 3.145768 2.312615 6.440439 3.352430 2.058442 35 H 4.436957 4.983727 6.921501 2.504862 5.191144 36 H 4.849107 3.956602 5.445121 3.102246 5.126736 37 H 3.967021 4.681396 7.076178 3.831317 5.918878 38 H 5.102782 4.559046 6.341349 0.973965 2.529239 39 H 6.392781 4.494340 4.501476 2.334550 3.892577 40 H 6.936780 2.579551 2.610208 5.839620 5.010986 41 H 8.311510 5.198500 2.597706 4.765431 5.416025 42 H 5.622345 2.971329 5.772144 4.857595 2.131497 43 H 2.445900 6.799490 11.085395 6.069714 6.575828 44 H 7.890268 6.040111 6.605402 4.672785 3.129768 45 H 4.411811 8.657714 12.627812 6.943129 7.903838 46 H 4.921289 7.551142 10.195903 4.133522 6.444884 47 H 6.764165 10.852105 14.511636 8.464056 9.718856 48 H 7.126625 10.012742 12.471293 6.381494 8.593403 6 7 8 9 10 6 N 0.000000 7 N 5.271991 0.000000 8 N 7.108706 2.270259 0.000000 9 N 7.618083 11.109539 13.244590 0.000000 10 C 3.253271 2.980433 4.403264 10.452710 0.000000 11 C 2.488086 4.477128 5.836011 10.051871 1.558663 12 C 3.639767 2.429950 3.608241 10.566603 1.545948 13 C 4.677496 3.326718 4.136430 11.873860 1.529561 14 C 2.975255 5.401893 6.878946 10.035860 2.540488 15 C 1.299888 4.944315 6.483521 8.876221 2.538425 16 C 5.544325 4.129439 4.244378 12.980179 2.567535 17 C 5.483570 3.639016 4.483671 12.249707 2.547378 18 C 1.377290 6.107898 7.886422 6.864559 4.422912 19 C 6.869514 5.017813 4.691033 14.269873 3.859386 20 C 6.818713 4.610441 4.910145 13.595668 3.840489 21 C 6.157877 2.211129 1.323783 12.683727 3.514747 22 C 2.317768 6.443165 7.921002 7.769477 4.746033 23 C 7.395147 5.195930 4.988343 14.526019 4.326239 24 C 2.450795 6.919123 8.862104 5.400645 5.557336 25 C 6.582840 1.328216 1.355050 12.298571 4.068038 26 C 3.741173 8.000820 9.856681 4.835828 6.807483 27 C 2.832404 6.926045 9.045116 4.838266 5.693702 28 C 4.876674 8.935376 10.883196 3.515067 7.930555 29 C 4.216990 7.983273 10.151253 3.516476 6.993790 30 C 5.076207 8.935593 11.027036 2.593290 8.020754 31 C 6.467120 10.104911 12.226489 1.169046 9.345560 32 H 3.324040 4.947182 5.917419 10.936337 2.138342 33 H 3.084280 2.717810 4.224583 9.604901 2.159665 34 H 4.037034 3.308238 3.924838 11.153273 2.202449 35 H 2.743695 5.335434 7.079619 9.256720 2.812323 36 H 4.020951 5.490823 6.759183 11.002988 2.756682 37 H 3.187647 6.413274 7.840378 10.020123 3.494225 38 H 3.838278 2.038673 4.131247 9.866702 1.932921 39 H 5.240010 3.573864 4.855017 11.538848 2.711059 40 H 7.610919 5.825224 5.183167 15.114440 4.721246 41 H 7.551753 5.213478 5.541954 13.995824 4.712569 42 H 6.457240 3.238486 2.154394 13.233516 3.899446 43 H 3.360556 7.262906 8.640215 7.730283 5.754007 44 H 7.314649 2.102199 2.147200 12.561999 4.908988 45 H 4.100114 8.276413 9.963810 5.639505 7.050078 46 H 2.452199 6.297029 8.460659 5.658890 4.963701 47 H 5.843761 9.823153 11.703644 3.494216 8.888557 48 H 4.849093 8.241514 10.472138 3.496450 7.363035 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178976 3.076509 1.394687 3.840834 4.498466 17 C 3.554207 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443555 5.892078 4.265235 2.218324 19 C 4.457025 4.381464 2.451974 4.860582 5.836916 20 C 4.733895 4.810156 2.440669 4.650780 6.150311 21 C 4.799304 2.533271 3.409322 5.987161 5.401159 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174818 6.523877 24 C 4.929267 5.612279 7.043204 5.291772 3.578521 25 C 5.597455 3.470963 4.016394 6.502305 6.177640 26 C 6.158812 6.676637 8.310785 6.602595 4.722288 27 C 5.217986 5.990166 7.112418 5.282627 4.125630 28 C 7.352488 7.846719 9.432077 7.661891 5.971454 29 C 6.581232 7.269510 8.390759 6.553405 5.510041 30 C 7.543391 8.116185 9.476994 7.649440 6.310358 31 C 8.914995 9.452435 10.782007 8.945767 7.717238 32 H 1.096379 2.809303 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176813 2.636240 34 H 2.731748 1.090952 2.896847 4.205598 3.037657 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229354 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739743 39 H 3.730397 3.896516 2.129708 3.573046 4.903322 40 H 5.176673 5.056831 3.427832 5.653409 6.488454 41 H 5.612639 5.724445 3.426226 5.347134 7.002658 42 H 4.941213 2.867765 3.712228 6.209785 5.539167 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457745 4.454050 4.810881 7.231133 7.034321 45 H 6.338840 6.761342 8.540902 6.942072 4.844964 46 H 4.567544 5.471497 6.301939 4.475491 3.721918 47 H 8.291874 8.708193 10.399956 8.656252 6.867475 48 H 7.049920 7.769070 8.674547 6.855081 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395866 4.142368 6.901443 4.112370 4.757984 22 C 6.637473 7.236831 1.376635 7.997548 8.513651 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931733 7.777553 1.464053 9.279222 9.145914 25 C 4.555262 4.141205 7.402564 5.147144 4.772814 26 C 9.119375 9.112919 2.504135 10.485824 10.482033 27 C 8.177472 7.608721 2.480616 9.467588 8.970197 28 C 10.328997 10.123771 3.773060 11.685437 11.502519 29 C 9.504395 8.787965 3.757788 10.777397 10.137615 30 C 10.511774 9.987393 4.271285 11.827916 11.355523 31 C 11.860748 11.212001 5.695518 13.161790 12.568883 32 H 2.769801 3.845162 4.308265 3.996910 4.817425 33 H 4.133940 4.468126 3.674708 5.458588 5.720900 34 H 2.955157 4.205162 4.693661 4.242412 5.208820 35 H 4.558668 3.783999 4.074853 5.578110 4.945090 36 H 3.377303 2.952940 5.332104 4.160201 3.806467 37 H 4.572874 4.587811 4.289062 5.535651 5.543292 38 H 3.977920 2.869581 4.925990 5.027858 4.181228 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303264 4.634471 7.132641 3.951455 5.137384 43 H 7.549011 8.268456 2.220627 8.900423 9.533497 44 H 5.435694 4.670059 8.140788 5.901948 5.185261 45 H 9.208056 9.472200 2.734129 10.582418 10.820461 46 H 7.442720 6.680482 2.669893 8.682174 8.022872 47 H 11.245542 11.139760 4.649465 12.613173 12.519471 48 H 9.872267 8.904767 4.627747 11.087071 10.215588 21 22 23 24 25 21 C 0.000000 22 C 6.811103 0.000000 23 C 4.722869 8.821896 0.000000 24 C 7.996778 2.533622 9.796994 0.000000 25 C 2.085474 7.657781 5.221335 8.220970 0.000000 26 C 8.975486 3.014771 11.080918 1.403953 9.264536 27 C 8.321540 3.777363 9.792282 1.403565 8.229492 28 C 10.092221 4.397544 12.196665 2.425998 10.185466 29 C 9.513385 4.954632 11.033944 2.425622 9.250079 30 C 10.345824 5.213842 12.184911 2.807356 10.186938 31 C 11.616274 6.613816 13.459100 4.231600 11.321734 32 H 4.772643 4.222299 4.852610 5.680370 5.927179 33 H 3.264011 3.769294 6.109435 4.736192 3.892636 34 H 2.652282 4.406685 5.197037 5.998943 4.134155 35 H 6.309799 4.890731 5.710082 4.854157 6.499099 36 H 5.958634 5.810163 4.312573 6.358183 6.442498 37 H 6.869783 4.717846 5.938927 5.299187 7.528153 38 H 3.745074 5.584298 5.076465 5.663494 3.233277 39 H 4.629566 7.201733 3.375180 7.383949 4.209395 40 H 4.574236 8.514414 2.162356 10.004797 5.852245 41 H 5.586785 9.381021 2.143888 9.809200 5.274918 42 H 1.081554 6.846023 4.821666 8.337678 3.146735 43 H 7.523378 1.080755 9.788468 2.939534 8.433293 44 H 3.129727 8.504565 5.764398 8.833677 1.080923 45 H 9.005014 2.708027 11.298372 2.163430 9.504578 46 H 7.782761 4.046318 8.907664 2.146451 7.601039 47 H 10.900590 5.056251 13.175969 3.410023 11.046198 48 H 9.934463 5.899852 11.211958 3.409771 9.474782 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134679 8.069224 7.512743 8.389323 33 H 5.735350 5.166381 6.872735 6.404062 7.171919 34 H 6.956578 6.575477 8.215446 7.894662 8.640308 35 H 6.226721 4.586530 7.153574 5.775486 6.968959 36 H 7.682810 6.278816 8.727843 7.515738 8.663369 37 H 6.519634 5.389823 7.583613 6.632977 7.641420 38 H 6.927848 5.446743 7.823049 6.541522 7.662194 39 H 8.748701 7.039747 9.653301 8.129167 9.385671 40 H 11.154115 10.297143 12.400799 11.633085 12.630126 41 H 11.172549 9.499909 12.119436 10.590057 11.862579 42 H 9.256849 8.806842 10.449852 10.052405 10.822179 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877919 8.708841 10.700176 9.626716 10.592059 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496295 3.322721 0.000000 34 H 10.015302 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705938 0.000000 36 H 9.932641 2.501376 4.733329 4.522686 1.773713 37 H 8.933014 2.490406 4.906461 4.844689 1.770885 38 H 8.846699 4.030152 2.546842 3.489040 3.451411 39 H 10.543554 4.291759 4.499010 4.655551 3.447617 40 H 13.989545 4.534224 6.139615 4.712631 6.464807 41 H 13.013345 5.791103 6.570404 6.212675 5.494456 42 H 12.137112 4.677305 3.659669 2.547463 6.692966 43 H 6.614332 5.159861 4.579378 5.161720 5.956007 44 H 11.643563 6.868877 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836674 6.879799 6.724149 46 H 4.597562 5.566275 4.771427 6.149451 3.667672 47 H 2.672229 8.948435 7.712736 9.011771 8.193168 48 H 2.672943 8.043782 6.960582 8.488087 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083325 4.625390 2.398788 0.000000 40 H 4.981855 6.206341 6.002939 4.952652 0.000000 41 H 4.464243 6.232585 4.736018 2.502791 4.298688 42 H 6.172134 6.983525 4.554548 5.284776 4.175693 43 H 6.857747 5.700977 6.556986 8.253641 9.350874 44 H 7.131934 8.289311 3.756048 4.579038 6.635388 45 H 8.023998 6.801496 7.374102 9.220030 11.163678 46 H 5.405974 4.698910 4.639173 6.058604 9.561184 47 H 9.732454 8.534014 8.815035 10.695681 13.291426 48 H 7.733717 6.990713 6.712424 8.144532 11.997707 41 42 43 44 45 41 H 0.000000 42 H 6.054768 0.000000 43 H 10.419954 7.491925 0.000000 44 H 5.486366 4.162769 9.282237 0.000000 45 H 11.585197 9.171546 2.222065 10.192529 0.000000 46 H 8.503498 8.320236 4.795484 8.055599 4.295547 47 H 13.159178 11.216395 4.678927 11.566474 2.457333 48 H 10.562774 10.552446 6.336886 9.750830 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933912 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925872499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2590. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1334 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1334 232. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000904 -0.000004735 -0.000002201 2 9 -0.000000628 -0.000003288 -0.000002869 3 9 0.000000558 0.000002503 -0.000004141 4 8 0.000000484 0.000002108 0.000000631 5 7 -0.000000398 -0.000001732 0.000003203 6 7 -0.000000033 -0.000000380 -0.000001106 7 7 -0.000000013 0.000000510 0.000004470 8 7 -0.000000312 -0.000001758 0.000005050 9 7 0.000000726 0.000003304 0.000004561 10 6 0.000000050 0.000000130 -0.000000673 11 6 -0.000000025 -0.000000495 -0.000002864 12 6 -0.000000384 -0.000002053 0.000001202 13 6 0.000000147 0.000000769 -0.000001701 14 6 0.000000402 0.000001721 -0.000004442 15 6 -0.000000415 -0.000001586 -0.000001901 16 6 -0.000000043 -0.000000933 -0.000002702 17 6 0.000000524 0.000003093 -0.000001443 18 6 -0.000000244 -0.000001851 -0.000000294 19 6 -0.000000150 -0.000000448 -0.000003509 20 6 0.000000903 0.000003738 -0.000002176 21 6 -0.000000699 -0.000002634 0.000003237 22 6 -0.000000892 -0.000004247 -0.000000947 23 6 0.000000461 0.000001998 -0.000003533 24 6 -0.000000126 -0.000000797 0.000000701 25 6 -0.000000034 0.000000283 0.000005463 26 6 -0.000000544 -0.000002215 0.000001241 27 6 0.000000325 0.000001701 0.000001110 28 6 -0.000000332 -0.000001187 0.000002313 29 6 0.000000567 0.000002757 0.000002115 30 6 0.000000360 0.000001360 0.000002652 31 6 0.000000236 0.000002339 0.000003852 32 1 -0.000000353 -0.000001878 -0.000003889 33 1 -0.000000461 -0.000002156 0.000002157 34 1 -0.000000771 -0.000003732 0.000000285 35 1 0.000000675 0.000003093 -0.000003375 36 1 0.000000577 0.000002490 -0.000005077 37 1 0.000000327 0.000001221 -0.000006039 38 1 0.000000442 0.000002258 0.000002219 39 1 0.000000907 0.000004463 -0.000000509 40 1 -0.000000337 -0.000001815 -0.000004383 41 1 0.000001158 0.000005552 -0.000002046 42 1 -0.000000893 -0.000004343 0.000002218 43 1 -0.000001201 -0.000005785 -0.000000591 44 1 0.000000227 0.000001589 0.000006988 45 1 -0.000000860 -0.000004156 0.000000963 46 1 0.000000566 0.000002818 0.000000589 47 1 -0.000000499 -0.000002301 0.000002785 48 1 0.000000928 0.000004706 0.000002405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006988 RMS 0.000002395 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 0.000000035 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 60 DE= -1.50D-11 DEPred=-1.47D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00282 0.00486 0.00517 Eigenvalues --- 0.00692 0.00993 0.01312 0.01510 0.01567 Eigenvalues --- 0.01585 0.01803 0.01884 0.02031 0.02042 Eigenvalues --- 0.02116 0.02124 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02249 0.02259 0.02268 0.02283 0.02353 Eigenvalues --- 0.02377 0.02460 0.03098 0.03348 0.03947 Eigenvalues --- 0.04831 0.04988 0.05289 0.05505 0.05636 Eigenvalues --- 0.05682 0.05839 0.05998 0.06365 0.06587 Eigenvalues --- 0.07276 0.08332 0.08404 0.09413 0.12011 Eigenvalues --- 0.14553 0.15746 0.15879 0.15961 0.15999 Eigenvalues --- 0.16001 0.16001 0.16005 0.16008 0.16013 Eigenvalues --- 0.16024 0.16091 0.16159 0.16388 0.17224 Eigenvalues --- 0.18115 0.19145 0.20116 0.21044 0.22020 Eigenvalues --- 0.22439 0.22906 0.23447 0.23847 0.24121 Eigenvalues --- 0.24285 0.24538 0.24746 0.24963 0.24977 Eigenvalues --- 0.25129 0.25680 0.26109 0.26705 0.26907 Eigenvalues --- 0.27850 0.28319 0.29851 0.31507 0.32258 Eigenvalues --- 0.32973 0.33513 0.33897 0.34045 0.34421 Eigenvalues --- 0.34458 0.34519 0.34579 0.34909 0.35358 Eigenvalues --- 0.35374 0.35440 0.35483 0.35513 0.35582 Eigenvalues --- 0.35682 0.35859 0.35977 0.36568 0.36617 Eigenvalues --- 0.37805 0.40936 0.41470 0.42065 0.42316 Eigenvalues --- 0.43265 0.43434 0.44982 0.45512 0.46100 Eigenvalues --- 0.46439 0.46731 0.47074 0.47381 0.47460 Eigenvalues --- 0.48016 0.49023 0.50879 0.51052 0.51363 Eigenvalues --- 0.52431 0.53030 0.54405 0.55493 0.59704 Eigenvalues --- 0.63326 0.64012 1.22544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-9.28270809D-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= 1.01320218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 -0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 -0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 0.00000 0.00000 0.00000 0.00000 1.86573 A3 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A4 1.91125 -0.00000 0.00000 -0.00000 -0.00000 1.91125 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95266 0.00000 0.00000 0.00000 0.00000 1.95266 A7 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A8 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A9 1.86424 -0.00000 0.00000 -0.00000 -0.00000 1.86424 A10 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A11 1.93393 0.00000 0.00000 0.00000 0.00000 1.93393 A12 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A14 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A15 1.93646 -0.00000 0.00000 -0.00000 -0.00000 1.93646 A16 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A17 1.84973 -0.00000 0.00000 0.00000 0.00000 1.84973 A18 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A19 1.90995 0.00000 0.00000 0.00000 0.00000 1.90995 A20 1.87927 0.00000 0.00000 0.00000 0.00000 1.87927 A21 1.93353 0.00000 0.00000 0.00000 0.00000 1.93353 A22 1.90104 -0.00000 0.00000 -0.00000 -0.00000 1.90104 A23 1.87626 -0.00000 0.00000 0.00000 0.00000 1.87626 A24 1.89497 -0.00000 0.00000 -0.00000 -0.00000 1.89497 A25 1.95703 -0.00000 0.00000 -0.00000 -0.00000 1.95703 A26 1.90013 0.00000 0.00000 -0.00000 -0.00000 1.90013 A27 2.14224 -0.00000 0.00000 -0.00000 -0.00000 2.14224 A28 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A29 2.02935 -0.00000 0.00000 -0.00000 -0.00000 2.02935 A30 1.92286 -0.00000 0.00000 -0.00000 -0.00000 1.92286 A31 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A32 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A33 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A34 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A35 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11174 0.00000 0.00000 0.00000 0.00000 2.11174 A38 2.18477 -0.00000 0.00000 0.00000 0.00000 2.18477 A39 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A40 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A41 2.16077 -0.00000 0.00000 -0.00000 -0.00000 2.16077 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 A44 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A47 2.20260 0.00000 0.00000 0.00000 0.00000 2.20260 A48 2.04606 -0.00000 0.00000 -0.00000 -0.00000 2.04606 A49 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A53 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A54 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A55 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A56 2.21480 -0.00000 0.00000 -0.00000 -0.00000 2.21480 A57 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A58 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A59 2.24950 -0.00000 0.00000 -0.00000 -0.00000 2.24950 A60 2.06875 -0.00000 0.00000 -0.00000 -0.00000 2.06875 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A64 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A65 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A66 2.01711 -0.00000 0.00000 -0.00000 -0.00000 2.01711 A67 2.11502 0.00000 0.00000 0.00000 0.00000 2.11502 A68 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09655 -0.00000 0.00000 0.00000 0.00000 2.09655 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.11008 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A73 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 A74 2.10183 -0.00000 0.00000 0.00000 0.00000 2.10183 A75 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A76 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.08829 -0.00000 0.00000 -0.00000 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D121 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-7.683947D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472900 2.591664 2 9 0 -3.556752 -1.012211 1.734253 3 9 0 -6.955568 -0.992644 -1.493796 4 8 0 -0.810246 0.377282 -1.214068 5 7 0 -2.235619 1.998447 0.849178 6 7 0 1.595688 -1.030318 0.201465 7 7 0 -2.017947 2.782756 -0.241232 8 7 0 -3.912010 3.418888 0.836698 9 7 0 8.778248 0.623470 -1.724933 10 6 0 -1.520870 -0.153328 -0.117484 11 6 0 -0.845206 -1.510788 0.243363 12 6 0 -1.409800 0.829736 1.070457 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756612 -2.417715 -0.979193 15 6 0 0.511450 -1.321222 0.856837 16 6 0 -3.938724 -0.807459 0.446722 17 6 0 -3.444479 -0.186693 -1.787140 18 6 0 2.682266 -0.902063 1.038022 19 6 0 -5.273558 -1.016221 0.142529 20 6 0 -4.773423 -0.384851 -2.146438 21 6 0 -3.372119 2.383636 1.460536 22 6 0 2.406594 -1.104598 2.371479 23 6 0 -5.667465 -0.797249 -1.169842 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052090 3.614794 -0.192048 26 6 0 5.137299 -0.464390 1.265934 27 6 0 4.112197 -0.369040 -0.917646 28 6 0 6.366365 -0.156425 0.710284 29 6 0 5.337373 -0.060803 -1.484608 30 6 0 6.477967 0.048461 -0.674588 31 6 0 7.741154 0.364460 -1.251627 32 1 0 -1.489421 -1.977498 0.997827 33 1 0 -0.366614 1.145278 1.165275 34 1 0 -1.728066 0.376280 2.010276 35 1 0 -0.107646 -1.970310 -1.733200 36 1 0 -1.745554 -2.573576 -1.417949 37 1 0 -0.345412 -3.391304 -0.703502 38 1 0 -1.053965 1.317883 -1.280980 39 1 0 -2.721840 0.130886 -2.531347 40 1 0 -5.976835 -1.334806 0.901658 41 1 0 -5.117814 -0.224569 -3.161368 42 1 0 -3.750059 1.889225 2.345113 43 1 0 3.078933 -1.066116 3.216766 44 1 0 -3.177397 4.395987 -0.928547 45 1 0 5.071038 -0.621846 2.338292 46 1 0 3.225984 -0.453634 -1.537170 47 1 0 7.247357 -0.072888 1.337910 48 1 0 5.422589 0.097773 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414895 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509946 4.262227 6.302374 0.000000 5 N 4.898726 3.404822 6.059214 2.986109 0.000000 6 N 2.573896 5.375631 8.717758 3.126274 4.926648 7 N 5.813323 4.546673 6.340557 2.862037 1.360704 8 N 6.981352 4.535025 5.844318 4.803951 2.197292 9 N 9.353522 12.914861 15.818287 9.605249 11.393940 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134297 6.373595 2.385401 3.822957 12 C 3.504116 2.905650 6.375892 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420969 2.836822 14 C 3.988998 4.144757 6.381433 2.805361 5.003288 15 C 1.757641 4.173202 7.835164 2.986711 4.308904 16 C 5.198379 1.358515 3.591831 3.734863 3.306909 17 C 6.198211 3.618605 3.614326 2.754208 3.631302 18 C 2.544640 6.278711 9.965246 4.348134 5.712636 19 C 6.517990 2.341159 2.346757 4.868609 4.337816 20 C 7.357735 4.115050 2.357353 4.142092 4.592851 21 C 5.756749 3.411860 5.741815 4.212144 1.346759 22 C 1.711739 5.998007 10.129312 5.039859 5.787611 23 C 7.468803 3.596538 1.342510 4.997405 4.865175 24 C 3.977970 7.664753 11.126887 5.173775 6.747695 25 C 6.934397 5.037311 6.177392 4.068399 2.088865 26 C 4.693328 8.723873 12.415014 6.498624 7.784547 27 C 4.984116 8.139964 11.100281 4.987515 7.001531 28 C 6.068092 10.012449 13.528900 7.449277 8.868873 29 C 6.297498 9.506403 12.328211 6.169143 8.187630 30 C 6.767432 10.374157 13.498698 7.315546 9.058195 31 C 8.187175 11.766621 14.761233 8.551492 10.325662 32 H 2.794237 2.397490 6.087436 3.301325 4.048092 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145770 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983725 6.921501 2.504862 5.191145 36 H 4.849107 3.956599 5.445120 3.102246 5.126737 37 H 3.967021 4.681393 7.076177 3.831317 5.918879 38 H 5.102781 4.559048 6.341352 0.973965 2.529238 39 H 6.392782 4.494340 4.501475 2.334551 3.892576 40 H 6.936781 2.579551 2.610209 5.839621 5.010991 41 H 8.311511 5.198500 2.597706 4.765432 5.416025 42 H 5.622349 2.971338 5.772147 4.857596 2.131497 43 H 2.445900 6.799490 11.085396 6.069712 6.575826 44 H 7.890268 6.040118 6.605410 4.672785 3.129768 45 H 4.411811 8.657714 12.627812 6.943128 7.903837 46 H 4.921289 7.551141 10.195901 4.133518 6.444879 47 H 6.764165 10.852105 14.511636 8.464054 9.718854 48 H 7.126625 10.012740 12.471291 6.381490 8.593398 6 7 8 9 10 6 N 0.000000 7 N 5.271989 0.000000 8 N 7.108705 2.270258 0.000000 9 N 7.618083 11.109532 13.244582 0.000000 10 C 3.253271 2.980434 4.403265 10.452709 0.000000 11 C 2.488086 4.477128 5.836013 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566601 1.545948 13 C 4.677496 3.326721 4.136433 11.873859 1.529561 14 C 2.975255 5.401893 6.878948 10.035860 2.540488 15 C 1.299888 4.944314 6.483521 8.876221 2.538425 16 C 5.544324 4.129444 4.244385 12.980177 2.567535 17 C 5.483570 3.639018 4.483673 12.249705 2.547379 18 C 1.377290 6.107895 7.886420 6.864559 4.422911 19 C 6.869514 5.017818 4.691041 14.269872 3.859386 20 C 6.818713 4.610444 4.910149 13.595666 3.840489 21 C 6.157877 2.211129 1.323783 12.683722 3.514749 22 C 2.317767 6.443163 7.921000 7.769477 4.746033 23 C 7.395147 5.195935 4.988350 14.526018 4.326239 24 C 2.450795 6.919119 8.862101 5.400644 5.557335 25 C 6.582838 1.328216 1.355050 12.298563 4.068039 26 C 3.741173 8.000816 9.856677 4.835828 6.807482 27 C 2.832404 6.926039 9.045110 4.838266 5.693701 28 C 4.876674 8.935371 10.883191 3.515067 7.930554 29 C 4.216990 7.983266 10.151246 3.516476 6.993788 30 C 5.076207 8.935587 11.027030 2.593290 8.020752 31 C 6.467119 10.104905 12.226482 1.169046 9.345558 32 H 3.324040 4.947184 5.917422 10.936337 2.138342 33 H 3.084279 2.717811 4.224583 9.604899 2.159665 34 H 4.037036 3.308239 3.924839 11.153274 2.202449 35 H 2.743695 5.335434 7.079620 9.256720 2.812323 36 H 4.020951 5.490824 6.759185 11.002988 2.756682 37 H 3.187647 6.413274 7.840380 10.020125 3.494225 38 H 3.838275 2.038673 4.131247 9.866697 1.932921 39 H 5.240010 3.573864 4.855016 11.538846 2.711059 40 H 7.610919 5.825230 5.183177 15.114439 4.721246 41 H 7.551753 5.213480 5.541955 13.995822 4.712569 42 H 6.457241 3.238486 2.154394 13.233513 3.899448 43 H 3.360556 7.262903 8.640213 7.730283 5.754007 44 H 7.314646 2.102199 2.147201 12.561988 4.908989 45 H 4.100114 8.276410 9.963808 5.639504 7.050078 46 H 2.452199 6.297022 8.460652 5.658890 4.963699 47 H 5.843761 9.823149 11.703640 3.494216 8.888557 48 H 4.849093 8.241506 10.472130 3.496450 7.363032 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076510 1.394687 3.840832 4.498466 17 C 3.554208 3.652247 1.396526 3.585369 4.891539 18 C 3.666754 4.443555 5.892077 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860581 5.836916 20 C 4.733896 4.810155 2.440669 4.650781 6.150312 21 C 4.799306 2.533271 3.409325 5.987163 5.401160 22 C 3.907438 4.472043 6.144193 4.791362 2.435700 23 C 5.075478 5.078753 2.796743 5.174817 6.523877 24 C 4.929267 5.612279 7.043203 5.291772 3.578521 25 C 5.597457 3.470963 4.016398 6.502306 6.177640 26 C 6.158812 6.676636 8.310784 6.602595 4.722288 27 C 5.217985 5.990164 7.112417 5.282628 4.125630 28 C 7.352488 7.846718 9.432076 7.661891 5.971454 29 C 6.581232 7.269508 8.390758 6.553406 5.510041 30 C 7.543391 8.116184 9.476993 7.649441 6.310358 31 C 8.914994 9.452434 10.782005 8.945767 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896847 4.205598 3.037658 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427789 2.700145 3.759547 3.739741 39 H 3.730398 3.896516 2.129708 3.573048 4.903323 40 H 5.176672 5.056831 3.427833 5.653407 6.488454 41 H 5.612640 5.724445 3.426226 5.347135 7.002659 42 H 4.941216 2.867765 3.712230 6.209788 5.539169 43 H 4.943453 5.324436 7.137459 5.843312 3.496614 44 H 6.457746 4.454050 4.810885 7.231134 7.034321 45 H 6.338840 6.761343 8.540902 6.942072 4.844964 46 H 4.567544 5.471494 6.301937 4.475492 3.721918 47 H 8.291873 8.708193 10.399956 8.656252 6.867475 48 H 7.049920 7.769067 8.674545 6.855082 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395872 4.142369 6.901443 4.112376 4.757986 22 C 6.637473 7.236831 1.376635 7.997548 8.513651 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931732 7.777552 1.464053 9.279221 9.145914 25 C 4.555269 4.141207 7.402561 5.147151 4.772818 26 C 9.119375 9.112919 2.504135 10.485824 10.482033 27 C 8.177471 7.608720 2.480616 9.467587 8.970196 28 C 10.328997 10.123770 3.773060 11.685436 11.502518 29 C 9.504394 8.787963 3.757788 10.777395 10.137613 30 C 10.511773 9.987392 4.271285 11.827915 11.355521 31 C 11.860747 11.211999 5.695518 13.161789 12.568881 32 H 2.769800 3.845163 4.308265 3.996909 4.817426 33 H 4.133941 4.468126 3.674706 5.458588 5.720900 34 H 2.955156 4.205161 4.693662 4.242411 5.208818 35 H 4.558666 3.784000 4.074853 5.578108 4.945090 36 H 3.377300 2.952941 5.332105 4.160199 3.806468 37 H 4.572872 4.587812 4.289063 5.535649 5.543293 38 H 3.977922 2.869583 4.925987 5.027861 4.181230 39 H 3.351148 1.084853 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303270 4.634472 7.132641 3.951461 5.137385 43 H 7.549011 8.268457 2.220627 8.900424 9.533497 44 H 5.435700 4.670061 8.140784 5.901957 5.185265 45 H 9.208056 9.472201 2.734129 10.582419 10.820461 46 H 7.442718 6.680481 2.669893 8.682172 8.022870 47 H 11.245542 11.139760 4.649465 12.613173 12.519471 48 H 9.872265 8.904765 4.627746 11.087069 10.215586 21 22 23 24 25 21 C 0.000000 22 C 6.811103 0.000000 23 C 4.722873 8.821896 0.000000 24 C 7.996776 2.533622 9.796994 0.000000 25 C 2.085475 7.657779 5.221341 8.220966 0.000000 26 C 8.975484 3.014771 11.080917 1.403953 9.264532 27 C 8.321536 3.777363 9.792280 1.403565 8.229486 28 C 10.092218 4.397543 12.196664 2.425998 10.185460 29 C 9.513380 4.954632 11.033943 2.425622 9.250071 30 C 10.345820 5.213842 12.184910 2.807356 10.186931 31 C 11.616270 6.613815 13.459098 4.231599 11.321726 32 H 4.772645 4.222299 4.852610 5.680371 5.927181 33 H 3.264011 3.769291 6.109436 4.736191 3.892637 34 H 2.652283 4.406687 5.197036 5.998944 4.134156 35 H 6.309800 4.890731 5.710082 4.854157 6.499099 36 H 5.958636 5.810163 4.312572 6.358183 6.442499 37 H 6.869785 4.717846 5.938926 5.299188 7.528154 38 H 3.745073 5.584295 5.076467 5.663489 3.233276 39 H 4.629565 7.201734 3.375180 7.383949 4.209394 40 H 4.574243 8.514414 2.162356 10.004796 5.852253 41 H 5.586786 9.381021 2.143888 9.809199 5.274921 42 H 1.081554 6.846025 4.821670 8.337677 3.146735 43 H 7.523378 1.080755 9.788468 2.939534 8.433290 44 H 3.129727 8.504562 5.764406 8.833671 1.080923 45 H 9.005014 2.708027 11.298373 2.163429 9.504575 46 H 7.782757 4.046318 8.907662 2.146451 7.601031 47 H 10.900588 5.056251 13.175969 3.410023 11.046193 48 H 9.934458 5.899852 11.211956 3.409771 9.474773 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512743 8.389324 33 H 5.735349 5.166378 6.872733 6.404060 7.171917 34 H 6.956580 6.575477 8.215448 7.894662 8.640309 35 H 6.226720 4.586531 7.153573 5.775486 6.968959 36 H 7.682810 6.278816 8.727843 7.515739 8.663369 37 H 6.519634 5.389825 7.583614 6.632979 7.641422 38 H 6.927844 5.446738 7.823045 6.541517 7.662189 39 H 8.748701 7.039746 9.653300 8.129165 9.385670 40 H 11.154115 10.297142 12.400798 11.633084 12.630125 41 H 11.172549 9.499908 12.119435 10.590055 11.862577 42 H 9.256849 8.806839 10.449851 10.052402 10.822177 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877914 8.708833 10.700169 9.626707 10.592050 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392732 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496293 3.322719 0.000000 34 H 10.015302 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263227 4.705939 0.000000 36 H 9.932641 2.501377 4.733328 4.522686 1.773713 37 H 8.933015 2.490406 4.906461 4.844690 1.770885 38 H 8.846694 4.030152 2.546843 3.489039 3.451411 39 H 10.543552 4.291761 4.499010 4.655550 3.447619 40 H 13.989544 4.534224 6.139616 4.712630 6.464806 41 H 13.013343 5.791104 6.570404 6.212673 5.494457 42 H 12.137109 4.677308 3.659668 2.547464 6.692968 43 H 6.614332 5.159861 4.579375 5.161722 5.956007 44 H 11.643553 6.868879 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836674 6.879802 6.724148 46 H 4.597561 5.566275 4.771424 6.149451 3.667673 47 H 2.672229 8.948435 7.712736 9.011773 8.193167 48 H 2.672943 8.043782 6.960580 8.488086 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083327 4.625392 2.398789 0.000000 40 H 4.981853 6.206339 6.002942 4.952652 0.000000 41 H 4.464244 6.232586 4.736020 2.502791 4.298688 42 H 6.172136 6.983528 4.554548 5.284776 4.175700 43 H 6.857747 5.700978 6.556983 8.253641 9.350875 44 H 7.131935 8.289312 3.756048 4.579038 6.635397 45 H 8.023997 6.801496 7.374100 9.220030 11.163679 46 H 5.405975 4.698913 4.639167 6.058603 9.561183 47 H 9.732454 8.534014 8.815032 10.695680 13.291426 48 H 7.733718 6.990715 6.712418 8.144530 11.997705 41 42 43 44 45 41 H 0.000000 42 H 6.054768 0.000000 43 H 10.419955 7.491926 0.000000 44 H 5.486370 4.162770 9.282234 0.000000 45 H 11.585197 9.171547 2.222065 10.192525 0.000000 46 H 8.503496 8.320233 4.795484 8.055590 4.295547 47 H 13.159177 11.216394 4.678927 11.566467 2.457333 48 H 10.562772 10.552443 6.336886 9.750819 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933909 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2924098167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3029 1917. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000971 -0.000004690 -0.000002166 2 9 -0.000000649 -0.000003235 -0.000002980 3 9 0.000000536 0.000002502 -0.000004165 4 8 0.000000367 0.000002174 0.000000594 5 7 -0.000000409 -0.000001574 0.000002948 6 7 -0.000000120 -0.000000370 -0.000001035 7 7 0.000000019 0.000000268 0.000004478 8 7 -0.000000509 -0.000001626 0.000004971 9 7 0.000000539 0.000003255 0.000004644 10 6 0.000000041 0.000000140 -0.000000583 11 6 -0.000000060 -0.000000510 -0.000002783 12 6 -0.000000433 -0.000002006 0.000001195 13 6 0.000000168 0.000000777 -0.000001586 14 6 0.000000409 0.000001712 -0.000004433 15 6 -0.000000241 -0.000001574 -0.000002000 16 6 -0.000000154 -0.000000923 -0.000002689 17 6 0.000000726 0.000003125 -0.000001332 18 6 -0.000000414 -0.000001848 -0.000000472 19 6 -0.000000016 -0.000000413 -0.000003579 20 6 0.000000765 0.000003734 -0.000002271 21 6 -0.000000532 -0.000002789 0.000003259 22 6 -0.000000864 -0.000004301 -0.000000861 23 6 0.000000470 0.000001937 -0.000003263 24 6 -0.000000210 -0.000000797 0.000000634 25 6 0.000000090 0.000000201 0.000005691 26 6 -0.000000490 -0.000002227 0.000001311 27 6 0.000000308 0.000001708 0.000001095 28 6 -0.000000257 -0.000001201 0.000002395 29 6 0.000000445 0.000002759 0.000002045 30 6 0.000000172 0.000001305 0.000002743 31 6 0.000000713 0.000002469 0.000003638 32 1 -0.000000324 -0.000001886 -0.000003920 33 1 -0.000000481 -0.000002152 0.000002156 34 1 -0.000000768 -0.000003695 0.000000235 35 1 0.000000673 0.000003087 -0.000003381 36 1 0.000000575 0.000002481 -0.000005086 37 1 0.000000324 0.000001228 -0.000006045 38 1 0.000000442 0.000002246 0.000002198 39 1 0.000000945 0.000004486 -0.000000572 40 1 -0.000000303 -0.000001801 -0.000004427 41 1 0.000001160 0.000005565 -0.000002109 42 1 -0.000000943 -0.000004383 0.000002258 43 1 -0.000001158 -0.000005793 -0.000000527 44 1 0.000000228 0.000001567 0.000006991 45 1 -0.000000860 -0.000004155 0.000000999 46 1 0.000000583 0.000002811 0.000000602 47 1 -0.000000479 -0.000002290 0.000002788 48 1 0.000000949 0.000004702 0.000002396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006991 RMS 0.000002395 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 0.000000028 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 61 Trust test= 0.00D+00 RLast= 8.99D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 0 Eigenvalues --- 0.00101 0.00260 0.00280 0.00486 0.00517 Eigenvalues --- 0.00691 0.00993 0.01312 0.01511 0.01566 Eigenvalues --- 0.01583 0.01803 0.01884 0.02031 0.02042 Eigenvalues --- 0.02116 0.02124 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02249 0.02259 0.02268 0.02284 0.02354 Eigenvalues --- 0.02377 0.02460 0.03095 0.03350 0.03948 Eigenvalues --- 0.04834 0.04990 0.05291 0.05506 0.05636 Eigenvalues --- 0.05682 0.05839 0.05998 0.06376 0.06588 Eigenvalues --- 0.07286 0.08334 0.08405 0.09414 0.12010 Eigenvalues --- 0.14552 0.15745 0.15880 0.15961 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16013 Eigenvalues --- 0.16024 0.16091 0.16159 0.16396 0.17224 Eigenvalues --- 0.18135 0.19149 0.20086 0.21057 0.22022 Eigenvalues --- 0.22437 0.22914 0.23446 0.23846 0.24126 Eigenvalues --- 0.24296 0.24539 0.24746 0.24966 0.24976 Eigenvalues --- 0.25129 0.25683 0.26110 0.26708 0.26944 Eigenvalues --- 0.27850 0.28326 0.29854 0.31517 0.32268 Eigenvalues --- 0.32981 0.33509 0.33899 0.34047 0.34424 Eigenvalues --- 0.34460 0.34520 0.34578 0.34909 0.35358 Eigenvalues --- 0.35373 0.35442 0.35484 0.35516 0.35580 Eigenvalues --- 0.35684 0.35860 0.35980 0.36566 0.36609 Eigenvalues --- 0.37815 0.40939 0.41465 0.42111 0.42316 Eigenvalues --- 0.43242 0.43441 0.44981 0.45514 0.46100 Eigenvalues --- 0.46436 0.46733 0.47074 0.47385 0.47457 Eigenvalues --- 0.48009 0.49026 0.50888 0.51065 0.51384 Eigenvalues --- 0.52439 0.53030 0.54414 0.55488 0.59705 Eigenvalues --- 0.63316 0.64025 1.22568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-6.20056719D-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= 1.00851419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 -0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 -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 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.486996D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472897 2.591663 2 9 0 -3.556752 -1.012208 1.734254 3 9 0 -6.955567 -0.992644 -1.493796 4 8 0 -0.810247 0.377284 -1.214068 5 7 0 -2.235622 1.998447 0.849179 6 7 0 1.595689 -1.030316 0.201465 7 7 0 -2.017952 2.782756 -0.241231 8 7 0 -3.912016 3.418883 0.836700 9 7 0 8.778250 0.623465 -1.724933 10 6 0 -1.520869 -0.153326 -0.117485 11 6 0 -0.845205 -1.510787 0.243362 12 6 0 -1.409800 0.829737 1.070457 13 6 0 -2.986927 -0.390481 -0.483529 14 6 0 -0.756611 -2.417713 -0.979194 15 6 0 0.511451 -1.321220 0.856837 16 6 0 -3.938724 -0.807457 0.446722 17 6 0 -3.444479 -0.186693 -1.787141 18 6 0 2.682266 -0.902062 1.038021 19 6 0 -5.273558 -1.016219 0.142529 20 6 0 -4.773422 -0.384852 -2.146438 21 6 0 -3.372122 2.383633 1.460538 22 6 0 2.406595 -1.104598 2.371478 23 6 0 -5.667465 -0.797249 -1.169841 24 6 0 3.989624 -0.576474 0.465083 25 6 0 -3.052096 3.614792 -0.192046 26 6 0 5.137299 -0.464389 1.265935 27 6 0 4.112199 -0.369043 -0.917647 28 6 0 6.366366 -0.156425 0.710285 29 6 0 5.337375 -0.060807 -1.484608 30 6 0 6.477969 0.048458 -0.674588 31 6 0 7.741156 0.364457 -1.251627 32 1 0 -1.489420 -1.977497 0.997825 33 1 0 -0.366615 1.145281 1.165274 34 1 0 -1.728064 0.376281 2.010276 35 1 0 -0.107645 -1.970307 -1.733201 36 1 0 -1.745553 -2.573574 -1.417950 37 1 0 -0.345411 -3.391302 -0.703504 38 1 0 -1.053968 1.317885 -1.280981 39 1 0 -2.721840 0.130886 -2.531348 40 1 0 -5.976834 -1.334803 0.901658 41 1 0 -5.117813 -0.224571 -3.161368 42 1 0 -3.750060 1.889221 2.345115 43 1 0 3.078934 -1.066116 3.216766 44 1 0 -3.177406 4.395985 -0.928545 45 1 0 5.071038 -0.621842 2.338293 46 1 0 3.225986 -0.453638 -1.537171 47 1 0 7.247358 -0.072887 1.337911 48 1 0 5.422592 0.097767 -2.554609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414895 0.000000 3 F 8.734407 4.687497 0.000000 4 O 4.509946 4.262227 6.302373 0.000000 5 N 4.898725 3.404818 6.059211 2.986110 0.000000 6 N 2.573896 5.375631 8.717758 3.126276 4.926650 7 N 5.813323 4.546668 6.340552 2.862037 1.360704 8 N 6.981351 4.535017 5.844313 4.803951 2.197292 9 N 9.353522 12.914863 15.818288 9.605252 11.393946 10 C 3.772980 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504115 2.905648 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836820 14 C 3.988998 4.144759 6.381433 2.805361 5.003288 15 C 1.757641 4.173203 7.835164 2.986712 4.308904 16 C 5.198378 1.358515 3.591831 3.734863 3.306906 17 C 6.198210 3.618604 3.614326 2.754207 3.631302 18 C 2.544640 6.278711 9.965246 4.348136 5.712638 19 C 6.517989 2.341159 2.346757 4.868609 4.337813 20 C 7.357734 4.115050 2.357353 4.142091 4.592850 21 C 5.756747 3.411853 5.741812 4.212144 1.346759 22 C 1.711739 5.998008 10.129312 5.039860 5.787612 23 C 7.468803 3.596538 1.342510 4.997404 4.865173 24 C 3.977970 7.664754 11.126887 5.173777 6.747698 25 C 6.934396 5.037305 6.177387 4.068400 2.088864 26 C 4.693328 8.723873 12.415015 6.498626 7.784549 27 C 4.984116 8.139965 11.100282 4.987518 7.001536 28 C 6.068092 10.012450 13.528900 7.449279 8.868876 29 C 6.297498 9.506405 12.328213 6.169147 8.187635 30 C 6.767432 10.374158 13.498699 7.315549 9.058200 31 C 8.187175 11.766623 14.761235 8.551496 10.325667 32 H 2.794236 2.397493 6.087436 3.301325 4.048091 33 H 3.183580 3.893003 7.419951 2.539271 2.078700 34 H 3.145768 2.312615 6.440439 3.352430 2.058442 35 H 4.436957 4.983727 6.921501 2.504862 5.191145 36 H 4.849107 3.956601 5.445121 3.102246 5.126736 37 H 3.967022 4.681395 7.076177 3.831317 5.918878 38 H 5.102781 4.559046 6.341349 0.973965 2.529239 39 H 6.392780 4.494340 4.501476 2.334550 3.892577 40 H 6.936781 2.579551 2.610209 5.839620 5.010986 41 H 8.311510 5.198500 2.597706 4.765431 5.416025 42 H 5.622345 2.971331 5.772145 4.857596 2.131497 43 H 2.445900 6.799490 11.085395 6.069714 6.575828 44 H 7.890268 6.040111 6.605402 4.672785 3.129768 45 H 4.411811 8.657714 12.627812 6.943129 7.903838 46 H 4.921289 7.551143 10.195903 4.133522 6.444885 47 H 6.764165 10.852106 14.511636 8.464056 9.718857 48 H 7.126625 10.012742 12.471293 6.381494 8.593404 6 7 8 9 10 6 N 0.000000 7 N 5.271992 0.000000 8 N 7.108707 2.270259 0.000000 9 N 7.618083 11.109541 13.244591 0.000000 10 C 3.253271 2.980433 4.403264 10.452711 0.000000 11 C 2.488086 4.477128 5.836011 10.051871 1.558663 12 C 3.639768 2.429950 3.608241 10.566604 1.545948 13 C 4.677496 3.326718 4.136430 11.873861 1.529561 14 C 2.975254 5.401893 6.878947 10.035860 2.540488 15 C 1.299888 4.944315 6.483521 8.876222 2.538425 16 C 5.544325 4.129439 4.244378 12.980179 2.567535 17 C 5.483570 3.639016 4.483672 12.249707 2.547378 18 C 1.377290 6.107898 7.886422 6.864559 4.422912 19 C 6.869514 5.017813 4.691034 14.269874 3.859386 20 C 6.818713 4.610441 4.910146 13.595668 3.840489 21 C 6.157878 2.211129 1.323783 12.683728 3.514748 22 C 2.317768 6.443165 7.921002 7.769477 4.746033 23 C 7.395147 5.195930 4.988344 14.526020 4.326239 24 C 2.450795 6.919124 8.862105 5.400645 5.557336 25 C 6.582841 1.328216 1.355050 12.298573 4.068038 26 C 3.741173 8.000820 9.856681 4.835828 6.807483 27 C 2.832404 6.926046 9.045117 4.838267 5.693702 28 C 4.876674 8.935377 10.883196 3.515067 7.930555 29 C 4.216990 7.983274 10.151254 3.516477 6.993790 30 C 5.076207 8.935595 11.027037 2.593290 8.020754 31 C 6.467120 10.104913 12.226490 1.169046 9.345560 32 H 3.324040 4.947183 5.917420 10.936337 2.138342 33 H 3.084280 2.717811 4.224583 9.604902 2.159665 34 H 4.037035 3.308238 3.924838 11.153275 2.202449 35 H 2.743694 5.335434 7.079619 9.256720 2.812323 36 H 4.020951 5.490823 6.759183 11.002988 2.756682 37 H 3.187646 6.413274 7.840378 10.020123 3.494225 38 H 3.838278 2.038673 4.131248 9.866703 1.932921 39 H 5.240010 3.573864 4.855018 11.538848 2.711059 40 H 7.610919 5.825224 5.183168 15.114441 4.721246 41 H 7.551753 5.213478 5.541954 13.995824 4.712569 42 H 6.457241 3.238486 2.154394 13.233517 3.899447 43 H 3.360556 7.262906 8.640215 7.730283 5.754007 44 H 7.314649 2.102199 2.147201 12.562000 4.908988 45 H 4.100114 8.276413 9.963810 5.639505 7.050078 46 H 2.452199 6.297030 8.460660 5.658891 4.963702 47 H 5.843761 9.823154 11.703645 3.494216 8.888557 48 H 4.849093 8.241516 10.472139 3.496450 7.363035 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500933 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840833 4.498466 17 C 3.554207 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443555 5.892078 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860582 5.836916 20 C 4.733895 4.810156 2.440669 4.650780 6.150311 21 C 4.799305 2.533271 3.409323 5.987162 5.401160 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612280 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016395 6.502305 6.177640 26 C 6.158812 6.676637 8.310785 6.602595 4.722287 27 C 5.217985 5.990166 7.112419 5.282627 4.125630 28 C 7.352488 7.846719 9.432077 7.661891 5.971454 29 C 6.581232 7.269511 8.390760 6.553405 5.510041 30 C 7.543391 8.116186 9.476994 7.649440 6.310358 31 C 8.914995 9.452436 10.782007 8.945767 7.717239 32 H 1.096379 2.809303 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176813 2.636240 34 H 2.731748 1.090952 2.896847 4.205598 3.037657 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229354 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739743 39 H 3.730397 3.896516 2.129708 3.573046 4.903322 40 H 5.176673 5.056831 3.427832 5.653409 6.488454 41 H 5.612639 5.724445 3.426226 5.347134 7.002658 42 H 4.941214 2.867765 3.712229 6.209786 5.539167 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457745 4.454050 4.810882 7.231133 7.034322 45 H 6.338840 6.761342 8.540902 6.942072 4.844964 46 H 4.567544 5.471498 6.301939 4.475490 3.721918 47 H 8.291874 8.708194 10.399956 8.656252 6.867475 48 H 7.049920 7.769071 8.674547 6.855081 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395867 4.142369 6.901444 4.112371 4.757985 22 C 6.637473 7.236831 1.376635 7.997548 8.513651 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931733 7.777553 1.464053 9.279222 9.145914 25 C 4.555263 4.141205 7.402564 5.147144 4.772815 26 C 9.119375 9.112919 2.504135 10.485824 10.482033 27 C 8.177472 7.608721 2.480616 9.467589 8.970197 28 C 10.328997 10.123770 3.773060 11.685437 11.502519 29 C 9.504395 8.787965 3.757788 10.777397 10.137615 30 C 10.511775 9.987394 4.271285 11.827916 11.355523 31 C 11.860749 11.212001 5.695518 13.161790 12.568883 32 H 2.769801 3.845162 4.308265 3.996910 4.817425 33 H 4.133940 4.468126 3.674708 5.458588 5.720900 34 H 2.955157 4.205162 4.693661 4.242412 5.208820 35 H 4.558667 3.783999 4.074853 5.578109 4.945090 36 H 3.377302 2.952940 5.332104 4.160201 3.806467 37 H 4.572873 4.587811 4.289062 5.535651 5.543292 38 H 3.977921 2.869581 4.925990 5.027859 4.181228 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303265 4.634472 7.132641 3.951457 5.137385 43 H 7.549011 8.268456 2.220627 8.900423 9.533497 44 H 5.435694 4.670059 8.140788 5.901949 5.185261 45 H 9.208056 9.472200 2.734129 10.582418 10.820461 46 H 7.442720 6.680483 2.669893 8.682174 8.022872 47 H 11.245542 11.139760 4.649465 12.613173 12.519471 48 H 9.872267 8.904767 4.627747 11.087071 10.215588 21 22 23 24 25 21 C 0.000000 22 C 6.811103 0.000000 23 C 4.722870 8.821896 0.000000 24 C 7.996779 2.533622 9.796994 0.000000 25 C 2.085474 7.657781 5.221335 8.220971 0.000000 26 C 8.975486 3.014771 11.080918 1.403953 9.264536 27 C 8.321541 3.777363 9.792282 1.403565 8.229493 28 C 10.092221 4.397543 12.196665 2.425998 10.185467 29 C 9.513386 4.954632 11.033944 2.425622 9.250080 30 C 10.345825 5.213842 12.184911 2.807357 10.186939 31 C 11.616276 6.613816 13.459100 4.231600 11.321736 32 H 4.772643 4.222299 4.852610 5.680370 5.927179 33 H 3.264011 3.769294 6.109435 4.736193 3.892636 34 H 2.652282 4.406685 5.197037 5.998944 4.134155 35 H 6.309800 4.890731 5.710082 4.854157 6.499099 36 H 5.958634 5.810163 4.312573 6.358183 6.442498 37 H 6.869784 4.717846 5.938926 5.299187 7.528153 38 H 3.745074 5.584297 5.076465 5.663493 3.233277 39 H 4.629566 7.201733 3.375180 7.383949 4.209395 40 H 4.574237 8.514414 2.162356 10.004797 5.852246 41 H 5.586786 9.381021 2.143888 9.809200 5.274919 42 H 1.081554 6.846023 4.821668 8.337678 3.146735 43 H 7.523379 1.080755 9.788468 2.939534 8.433293 44 H 3.129727 8.504565 5.764399 8.833678 1.080923 45 H 9.005014 2.708027 11.298372 2.163430 9.504578 46 H 7.782763 4.046318 8.907664 2.146451 7.601040 47 H 10.900591 5.056251 13.175969 3.410023 11.046199 48 H 9.934464 5.899853 11.211958 3.409771 9.474783 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134679 8.069223 7.512743 8.389324 33 H 5.735350 5.166382 6.872735 6.404063 7.171920 34 H 6.956579 6.575478 8.215447 7.894663 8.640309 35 H 6.226720 4.586530 7.153573 5.775485 6.968959 36 H 7.682810 6.278815 8.727843 7.515738 8.663369 37 H 6.519634 5.389823 7.583613 6.632976 7.641420 38 H 6.927847 5.446743 7.823049 6.541523 7.662194 39 H 8.748701 7.039747 9.653301 8.129167 9.385671 40 H 11.154116 10.297143 12.400799 11.633085 12.630126 41 H 11.172549 9.499909 12.119435 10.590056 11.862579 42 H 9.256850 8.806843 10.449853 10.052406 10.822180 43 H 2.899084 4.318207 4.232871 5.311697 5.285674 44 H 9.877920 8.708842 10.700177 9.626718 10.592060 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873561 1.084914 3.408049 2.157971 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496296 3.322721 0.000000 34 H 10.015303 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705938 0.000000 36 H 9.932641 2.501376 4.733329 4.522686 1.773713 37 H 8.933014 2.490406 4.906461 4.844689 1.770885 38 H 8.846700 4.030152 2.546843 3.489040 3.451411 39 H 10.543554 4.291759 4.499010 4.655551 3.447617 40 H 13.989546 4.534224 6.139615 4.712631 6.464807 41 H 13.013345 5.791103 6.570404 6.212675 5.494456 42 H 12.137113 4.677306 3.659668 2.547463 6.692967 43 H 6.614332 5.159861 4.579378 5.161720 5.956007 44 H 11.643565 6.868877 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836674 6.879799 6.724149 46 H 4.597562 5.566275 4.771428 6.149452 3.667671 47 H 2.672230 8.948435 7.712737 9.011772 8.193168 48 H 2.672943 8.043782 6.960584 8.488088 5.961138 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083325 4.625390 2.398788 0.000000 40 H 4.981855 6.206341 6.002940 4.952652 0.000000 41 H 4.464243 6.232584 4.736018 2.502791 4.298688 42 H 6.172135 6.983526 4.554548 5.284777 4.175694 43 H 6.857747 5.700977 6.556986 8.253641 9.350874 44 H 7.131934 8.289311 3.756048 4.579038 6.635388 45 H 8.023997 6.801496 7.374102 9.220029 11.163679 46 H 5.405974 4.698909 4.639174 6.058605 9.561185 47 H 9.732454 8.534014 8.815035 10.695680 13.291426 48 H 7.733717 6.990712 6.712425 8.144532 11.997707 41 42 43 44 45 41 H 0.000000 42 H 6.054769 0.000000 43 H 10.419954 7.491925 0.000000 44 H 5.486366 4.162769 9.282237 0.000000 45 H 11.585197 9.171546 2.222065 10.192529 0.000000 46 H 8.503498 8.320237 4.795484 8.055600 4.295547 47 H 13.159178 11.216395 4.678927 11.566474 2.457333 48 H 10.562774 10.552448 6.336886 9.750832 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933912 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925192171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3145 621. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000947 -0.000004740 -0.000002161 2 9 -0.000000627 -0.000003268 -0.000002937 3 9 0.000000581 0.000002508 -0.000004158 4 8 0.000000482 0.000002118 0.000000615 5 7 -0.000000344 -0.000001666 0.000003046 6 7 -0.000000084 -0.000000390 -0.000001028 7 7 -0.000000022 0.000000412 0.000004581 8 7 -0.000000360 -0.000001621 0.000004958 9 7 0.000000614 0.000003278 0.000004611 10 6 0.000000030 0.000000146 -0.000000643 11 6 -0.000000062 -0.000000487 -0.000002830 12 6 -0.000000434 -0.000002003 0.000001203 13 6 0.000000156 0.000000742 -0.000001568 14 6 0.000000410 0.000001713 -0.000004433 15 6 -0.000000282 -0.000001564 -0.000002006 16 6 -0.000000188 -0.000000953 -0.000002714 17 6 0.000000651 0.000003112 -0.000001419 18 6 -0.000000381 -0.000001869 -0.000000429 19 6 -0.000000026 -0.000000410 -0.000003586 20 6 0.000000782 0.000003732 -0.000002253 21 6 -0.000000598 -0.000002775 0.000003278 22 6 -0.000000867 -0.000004255 -0.000000863 23 6 0.000000424 0.000001943 -0.000003305 24 6 -0.000000162 -0.000000789 0.000000652 25 6 -0.000000055 0.000000258 0.000005518 26 6 -0.000000416 -0.000002203 0.000001287 27 6 0.000000378 0.000001726 0.000001039 28 6 -0.000000262 -0.000001166 0.000002205 29 6 0.000000621 0.000002770 0.000002159 30 6 0.000000271 0.000001337 0.000002691 31 6 0.000000292 0.000002352 0.000003828 32 1 -0.000000344 -0.000001872 -0.000003909 33 1 -0.000000472 -0.000002162 0.000002157 34 1 -0.000000759 -0.000003725 0.000000265 35 1 0.000000676 0.000003093 -0.000003380 36 1 0.000000573 0.000002487 -0.000005081 37 1 0.000000326 0.000001223 -0.000006042 38 1 0.000000436 0.000002245 0.000002226 39 1 0.000000922 0.000004474 -0.000000551 40 1 -0.000000315 -0.000001803 -0.000004418 41 1 0.000001166 0.000005563 -0.000002087 42 1 -0.000000921 -0.000004352 0.000002246 43 1 -0.000001178 -0.000005784 -0.000000562 44 1 0.000000230 0.000001579 0.000006993 45 1 -0.000000872 -0.000004160 0.000000990 46 1 0.000000564 0.000002811 0.000000603 47 1 -0.000000533 -0.000002303 0.000002775 48 1 0.000000926 0.000004697 0.000002438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006993 RMS 0.000002395 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 0.000000022 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 62 Trust test= 0.00D+00 RLast= 8.61D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 0 Eigenvalues --- 0.00102 0.00260 0.00281 0.00486 0.00518 Eigenvalues --- 0.00691 0.00993 0.01312 0.01510 0.01567 Eigenvalues --- 0.01584 0.01803 0.01884 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02249 0.02259 0.02268 0.02284 0.02351 Eigenvalues --- 0.02377 0.02460 0.03098 0.03349 0.03948 Eigenvalues --- 0.04831 0.04990 0.05291 0.05506 0.05636 Eigenvalues --- 0.05682 0.05838 0.05999 0.06365 0.06588 Eigenvalues --- 0.07278 0.08334 0.08405 0.09412 0.12011 Eigenvalues --- 0.14550 0.15740 0.15877 0.15960 0.15999 Eigenvalues --- 0.16001 0.16001 0.16005 0.16008 0.16013 Eigenvalues --- 0.16025 0.16092 0.16158 0.16388 0.17228 Eigenvalues --- 0.18128 0.19141 0.20118 0.21049 0.22022 Eigenvalues --- 0.22439 0.22910 0.23446 0.23844 0.24121 Eigenvalues --- 0.24295 0.24540 0.24745 0.24964 0.24975 Eigenvalues --- 0.25132 0.25681 0.26109 0.26714 0.26912 Eigenvalues --- 0.27850 0.28319 0.29853 0.31523 0.32257 Eigenvalues --- 0.32986 0.33509 0.33885 0.34049 0.34422 Eigenvalues --- 0.34459 0.34520 0.34578 0.34908 0.35360 Eigenvalues --- 0.35374 0.35444 0.35485 0.35515 0.35581 Eigenvalues --- 0.35684 0.35861 0.35983 0.36574 0.36602 Eigenvalues --- 0.37819 0.40937 0.41467 0.42116 0.42318 Eigenvalues --- 0.43224 0.43432 0.44996 0.45508 0.46087 Eigenvalues --- 0.46448 0.46731 0.47068 0.47366 0.47461 Eigenvalues --- 0.48011 0.49034 0.50871 0.51070 0.51359 Eigenvalues --- 0.52443 0.53030 0.54410 0.55497 0.59699 Eigenvalues --- 0.63316 0.64039 1.22598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.43687954D-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= 1.01586332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 -0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 -0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 -0.00000 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0.00000 0.00200 D103 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D104 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13944 D105 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D106 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D107 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D108 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D109 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D111 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D112 -0.00147 0.00000 0.00000 -0.00000 -0.00000 -0.00147 D113 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D114 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D120 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.485957D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472899 2.591664 2 9 0 -3.556753 -1.012211 1.734253 3 9 0 -6.955567 -0.992645 -1.493797 4 8 0 -0.810246 0.377282 -1.214067 5 7 0 -2.235620 1.998448 0.849178 6 7 0 1.595688 -1.030318 0.201466 7 7 0 -2.017948 2.782756 -0.241232 8 7 0 -3.912011 3.418888 0.836698 9 7 0 8.778247 0.623469 -1.724934 10 6 0 -1.520870 -0.153328 -0.117484 11 6 0 -0.845206 -1.510788 0.243364 12 6 0 -1.409800 0.829736 1.070457 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756612 -2.417715 -0.979192 15 6 0 0.511450 -1.321221 0.856838 16 6 0 -3.938724 -0.807459 0.446721 17 6 0 -3.444478 -0.186693 -1.787141 18 6 0 2.682266 -0.902063 1.038022 19 6 0 -5.273558 -1.016221 0.142528 20 6 0 -4.773422 -0.384852 -2.146439 21 6 0 -3.372120 2.383636 1.460536 22 6 0 2.406595 -1.104598 2.371479 23 6 0 -5.667465 -0.797250 -1.169842 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052091 3.614794 -0.192049 26 6 0 5.137300 -0.464392 1.265934 27 6 0 4.112196 -0.369038 -0.917646 28 6 0 6.366366 -0.156428 0.710283 29 6 0 5.337372 -0.060801 -1.484608 30 6 0 6.477967 0.048461 -0.674589 31 6 0 7.741154 0.364460 -1.251628 32 1 0 -1.489421 -1.977498 0.997828 33 1 0 -0.366615 1.145278 1.165275 34 1 0 -1.728067 0.376281 2.010276 35 1 0 -0.107646 -1.970310 -1.733199 36 1 0 -1.745555 -2.573576 -1.417948 37 1 0 -0.345412 -3.391304 -0.703501 38 1 0 -1.053965 1.317883 -1.280980 39 1 0 -2.721839 0.130886 -2.531347 40 1 0 -5.976835 -1.334806 0.901657 41 1 0 -5.117812 -0.224570 -3.161369 42 1 0 -3.750059 1.889225 2.345113 43 1 0 3.078934 -1.066116 3.216766 44 1 0 -3.177397 4.395987 -0.928547 45 1 0 5.071039 -0.621850 2.338291 46 1 0 3.225983 -0.453631 -1.537169 47 1 0 7.247358 -0.072892 1.337909 48 1 0 5.422588 0.097777 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509945 4.262227 6.302374 0.000000 5 N 4.898726 3.404822 6.059214 2.986109 0.000000 6 N 2.573896 5.375631 8.717757 3.126274 4.926649 7 N 5.813323 4.546673 6.340556 2.862037 1.360704 8 N 6.981352 4.535024 5.844318 4.803951 2.197292 9 N 9.353522 12.914862 15.818286 9.605249 11.393941 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134297 6.373595 2.385401 3.822957 12 C 3.504116 2.905649 6.375892 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420969 2.836822 14 C 3.988998 4.144757 6.381433 2.805361 5.003288 15 C 1.757641 4.173202 7.835164 2.986711 4.308904 16 C 5.198379 1.358515 3.591831 3.734863 3.306909 17 C 6.198211 3.618604 3.614326 2.754208 3.631302 18 C 2.544640 6.278711 9.965246 4.348134 5.712637 19 C 6.517991 2.341159 2.346757 4.868609 4.337816 20 C 7.357735 4.115049 2.357353 4.142092 4.592851 21 C 5.756749 3.411860 5.741816 4.212144 1.346759 22 C 1.711739 5.998008 10.129312 5.039859 5.787611 23 C 7.468804 3.596538 1.342510 4.997405 4.865175 24 C 3.977970 7.664754 11.126887 5.173775 6.747696 25 C 6.934397 5.037311 6.177392 4.068400 2.088865 26 C 4.693328 8.723874 12.415015 6.498624 7.784549 27 C 4.984116 8.139964 11.100280 4.987514 7.001530 28 C 6.068092 10.012450 13.528900 7.449277 8.868875 29 C 6.297498 9.506403 12.328210 6.169142 8.187629 30 C 6.767432 10.374157 13.498697 7.315546 9.058196 31 C 8.187175 11.766622 14.761232 8.551492 10.325663 32 H 2.794237 2.397491 6.087436 3.301325 4.048092 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145771 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983725 6.921500 2.504862 5.191145 36 H 4.849107 3.956598 5.445120 3.102247 5.126736 37 H 3.967021 4.681393 7.076177 3.831317 5.918878 38 H 5.102780 4.559047 6.341351 0.973965 2.529239 39 H 6.392781 4.494340 4.501476 2.334551 3.892576 40 H 6.936782 2.579551 2.610208 5.839621 5.010990 41 H 8.311511 5.198500 2.597706 4.765432 5.416025 42 H 5.622349 2.971338 5.772147 4.857596 2.131497 43 H 2.445901 6.799491 11.085396 6.069712 6.575827 44 H 7.890268 6.040118 6.605409 4.672785 3.129768 45 H 4.411811 8.657715 12.627813 6.943128 7.903840 46 H 4.921289 7.551140 10.195900 4.133516 6.444878 47 H 6.764165 10.852106 14.511636 8.464055 9.718857 48 H 7.126625 10.012740 12.471290 6.381489 8.593397 6 7 8 9 10 6 N 0.000000 7 N 5.271989 0.000000 8 N 7.108706 2.270258 0.000000 9 N 7.618083 11.109533 13.244583 0.000000 10 C 3.253271 2.980434 4.403265 10.452709 0.000000 11 C 2.488086 4.477128 5.836013 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566602 1.545948 13 C 4.677496 3.326721 4.136433 11.873858 1.529561 14 C 2.975255 5.401893 6.878948 10.035860 2.540488 15 C 1.299888 4.944314 6.483521 8.876221 2.538425 16 C 5.544324 4.129443 4.244384 12.980177 2.567535 17 C 5.483569 3.639018 4.483673 12.249705 2.547379 18 C 1.377290 6.107895 7.886421 6.864559 4.422911 19 C 6.869513 5.017818 4.691041 14.269872 3.859386 20 C 6.818712 4.610443 4.910149 13.595665 3.840489 21 C 6.157877 2.211129 1.323783 12.683723 3.514749 22 C 2.317767 6.443163 7.921001 7.769477 4.746033 23 C 7.395147 5.195934 4.988350 14.526017 4.326239 24 C 2.450795 6.919120 8.862101 5.400645 5.557335 25 C 6.582839 1.328216 1.355050 12.298563 4.068039 26 C 3.741173 8.000818 9.856680 4.835828 6.807483 27 C 2.832404 6.926038 9.045110 4.838266 5.693700 28 C 4.876674 8.935373 10.883193 3.515067 7.930554 29 C 4.216990 7.983266 10.151246 3.516476 6.993788 30 C 5.076207 8.935588 11.027031 2.593290 8.020752 31 C 6.467120 10.104905 12.226483 1.169046 9.345558 32 H 3.324040 4.947183 5.917422 10.936337 2.138342 33 H 3.084279 2.717811 4.224583 9.604900 2.159665 34 H 4.037036 3.308239 3.924839 11.153275 2.202448 35 H 2.743694 5.335434 7.079620 9.256720 2.812323 36 H 4.020951 5.490824 6.759185 11.002988 2.756682 37 H 3.187647 6.413274 7.840380 10.020125 3.494225 38 H 3.838275 2.038673 4.131247 9.866697 1.932921 39 H 5.240010 3.573864 4.855017 11.538845 2.711059 40 H 7.610919 5.825229 5.183176 15.114439 4.721246 41 H 7.551753 5.213480 5.541956 13.995821 4.712569 42 H 6.457242 3.238486 2.154394 13.233514 3.899448 43 H 3.360556 7.262903 8.640214 7.730283 5.754007 44 H 7.314647 2.102199 2.147201 12.561989 4.908989 45 H 4.100114 8.276413 9.963811 5.639505 7.050079 46 H 2.452199 6.297020 8.460651 5.658890 4.963698 47 H 5.843761 9.823151 11.703643 3.494216 8.888557 48 H 4.849093 8.241505 10.472129 3.496450 7.363032 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500933 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076510 1.394687 3.840832 4.498466 17 C 3.554208 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443555 5.892077 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860580 5.836916 20 C 4.733896 4.810156 2.440669 4.650780 6.150311 21 C 4.799306 2.533271 3.409325 5.987163 5.401161 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796743 5.174817 6.523877 24 C 4.929267 5.612279 7.043203 5.291772 3.578521 25 C 5.597457 3.470963 4.016398 6.502306 6.177640 26 C 6.158812 6.676638 8.310785 6.602595 4.722288 27 C 5.217985 5.990164 7.112416 5.282628 4.125630 28 C 7.352488 7.846719 9.432076 7.661891 5.971454 29 C 6.581232 7.269508 8.390757 6.553407 5.510041 30 C 7.543391 8.116184 9.476993 7.649441 6.310358 31 C 8.914994 9.452435 10.782005 8.945767 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896847 4.205598 3.037658 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700145 3.759547 3.739741 39 H 3.730398 3.896516 2.129708 3.573048 4.903323 40 H 5.176672 5.056831 3.427832 5.653407 6.488454 41 H 5.612640 5.724445 3.426226 5.347135 7.002659 42 H 4.941216 2.867765 3.712231 6.209788 5.539169 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810885 7.231134 7.034321 45 H 6.338840 6.761345 8.540903 6.942071 4.844964 46 H 4.567544 5.471493 6.301936 4.475493 3.721918 47 H 8.291873 8.708195 10.399956 8.656252 6.867475 48 H 7.049920 7.769067 8.674544 6.855083 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395872 4.142370 6.901443 4.112376 4.757987 22 C 6.637473 7.236831 1.376635 7.997548 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777552 1.464053 9.279221 9.145913 25 C 4.555268 4.141207 7.402561 5.147151 4.772818 26 C 9.119375 9.112919 2.504135 10.485824 10.482033 27 C 8.177471 7.608719 2.480616 9.467587 8.970194 28 C 10.328997 10.123770 3.773060 11.685437 11.502518 29 C 9.504393 8.787962 3.757788 10.777395 10.137612 30 C 10.511773 9.987391 4.271285 11.827915 11.355521 31 C 11.860747 11.211999 5.695518 13.161788 12.568881 32 H 2.769800 3.845163 4.308265 3.996910 4.817426 33 H 4.133941 4.468126 3.674707 5.458588 5.720900 34 H 2.955156 4.205162 4.693663 4.242411 5.208819 35 H 4.558666 3.783999 4.074853 5.578108 4.945089 36 H 3.377300 2.952940 5.332104 4.160198 3.806467 37 H 4.572872 4.587812 4.289063 5.535649 5.543293 38 H 3.977922 2.869582 4.925987 5.027860 4.181230 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303270 4.634473 7.132642 3.951461 5.137386 43 H 7.549011 8.268457 2.220627 8.900424 9.533498 44 H 5.435700 4.670061 8.140785 5.901956 5.185265 45 H 9.208057 9.472201 2.734129 10.582419 10.820461 46 H 7.442718 6.680479 2.669893 8.682171 8.022869 47 H 11.245543 11.139760 4.649465 12.613174 12.519471 48 H 9.872264 8.904763 4.627747 11.087068 10.215584 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722873 8.821897 0.000000 24 C 7.996777 2.533622 9.796993 0.000000 25 C 2.085475 7.657779 5.221340 8.220966 0.000000 26 C 8.975486 3.014771 11.080918 1.403953 9.264534 27 C 8.321535 3.777363 9.792280 1.403565 8.229485 28 C 10.092220 4.397543 12.196664 2.425998 10.185462 29 C 9.513380 4.954632 11.033942 2.425622 9.250070 30 C 10.345821 5.213842 12.184909 2.807356 10.186932 31 C 11.616271 6.613816 13.459098 4.231600 11.321727 32 H 4.772645 4.222299 4.852611 5.680371 5.927181 33 H 3.264011 3.769292 6.109435 4.736192 3.892636 34 H 2.652282 4.406687 5.197036 5.998945 4.134156 35 H 6.309800 4.890731 5.710081 4.854157 6.499099 36 H 5.958635 5.810163 4.312572 6.358183 6.442499 37 H 6.869785 4.717846 5.938926 5.299188 7.528154 38 H 3.745073 5.584295 5.076467 5.663490 3.233276 39 H 4.629566 7.201733 3.375180 7.383948 4.209395 40 H 4.574243 8.514415 2.162356 10.004796 5.852253 41 H 5.586787 9.381021 2.143888 9.809199 5.274921 42 H 1.081554 6.846025 4.821670 8.337678 3.146735 43 H 7.523378 1.080755 9.788468 2.939534 8.433291 44 H 3.129727 8.504562 5.764405 8.833672 1.080923 45 H 9.005017 2.708027 11.298373 2.163430 9.504579 46 H 7.782755 4.046318 8.907661 2.146451 7.601029 47 H 10.900591 5.056251 13.175969 3.410023 11.046196 48 H 9.934457 5.899852 11.211955 3.409771 9.474771 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735350 5.166378 6.872735 6.404060 7.171918 34 H 6.956582 6.575477 8.215449 7.894662 8.640310 35 H 6.226720 4.586531 7.153573 5.775487 6.968959 36 H 7.682809 6.278816 8.727842 7.515739 8.663369 37 H 6.519633 5.389826 7.583613 6.632980 7.641422 38 H 6.927845 5.446737 7.823045 6.541516 7.662189 39 H 8.748701 7.039744 9.653300 8.129163 9.385669 40 H 11.154116 10.297141 12.400799 11.633083 12.630125 41 H 11.172549 9.499907 12.119434 10.590054 11.862576 42 H 9.256851 8.806839 10.449853 10.052402 10.822178 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877916 8.708832 10.700171 9.626706 10.592051 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496294 3.322719 0.000000 34 H 10.015303 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501376 4.733328 4.522685 1.773713 37 H 8.933015 2.490406 4.906461 4.844690 1.770885 38 H 8.846694 4.030152 2.546843 3.489039 3.451411 39 H 10.543551 4.291761 4.499010 4.655550 3.447618 40 H 13.989544 4.534224 6.139616 4.712630 6.464805 41 H 13.013342 5.791105 6.570405 6.212673 5.494456 42 H 12.137110 4.677308 3.659668 2.547464 6.692968 43 H 6.614332 5.159862 4.579376 5.161722 5.956006 44 H 11.643554 6.868879 4.780345 5.186066 7.113409 45 H 4.581467 6.831857 5.836676 6.879804 6.724148 46 H 4.597562 5.566275 4.771423 6.149450 3.667673 47 H 2.672229 8.948435 7.712738 9.011775 8.193167 48 H 2.672943 8.043782 6.960580 8.488086 5.961140 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083327 4.625392 2.398789 0.000000 40 H 4.981852 6.206338 6.002942 4.952652 0.000000 41 H 4.464243 6.232585 4.736020 2.502791 4.298688 42 H 6.172136 6.983528 4.554548 5.284776 4.175700 43 H 6.857747 5.700978 6.556983 8.253641 9.350875 44 H 7.131935 8.289312 3.756048 4.579038 6.635396 45 H 8.023997 6.801495 7.374101 9.220030 11.163680 46 H 5.405975 4.698914 4.639165 6.058601 9.561182 47 H 9.732453 8.534013 8.815033 10.695680 13.291427 48 H 7.733718 6.990716 6.712417 8.144528 11.997704 41 42 43 44 45 41 H 0.000000 42 H 6.054769 0.000000 43 H 10.419955 7.491927 0.000000 44 H 5.486370 4.162770 9.282234 0.000000 45 H 11.585197 9.171550 2.222065 10.192528 0.000000 46 H 8.503495 8.320232 4.795484 8.055588 4.295547 47 H 13.159177 11.216397 4.678927 11.566470 2.457333 48 H 10.562770 10.552442 6.336886 9.750818 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933909 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2924106575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3661 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2262 2047. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000954 -0.000004681 -0.000002230 2 9 -0.000000628 -0.000003260 -0.000002851 3 9 0.000000490 0.000002490 -0.000004160 4 8 0.000000359 0.000002192 0.000000606 5 7 -0.000000472 -0.000001537 0.000002985 6 7 -0.000000101 -0.000000364 -0.000001063 7 7 0.000000043 0.000000303 0.000004422 8 7 -0.000000473 -0.000001694 0.000005015 9 7 0.000000755 0.000003308 0.000004547 10 6 0.000000025 0.000000123 -0.000000608 11 6 -0.000000027 -0.000000508 -0.000002780 12 6 -0.000000398 -0.000002033 0.000001206 13 6 0.000000158 0.000000827 -0.000001805 14 6 0.000000394 0.000001715 -0.000004442 15 6 -0.000000388 -0.000001611 -0.000001934 16 6 0.000000055 -0.000000880 -0.000002705 17 6 0.000000599 0.000003092 -0.000001336 18 6 -0.000000261 -0.000001828 -0.000000381 19 6 -0.000000174 -0.000000465 -0.000003493 20 6 0.000000950 0.000003757 -0.000002200 21 6 -0.000000584 -0.000002775 0.000003292 22 6 -0.000000865 -0.000004296 -0.000000892 23 6 0.000000514 0.000002012 -0.000003541 24 6 -0.000000135 -0.000000785 0.000000658 25 6 0.000000096 0.000000209 0.000005664 26 6 -0.000000462 -0.000002212 0.000001260 27 6 0.000000374 0.000001716 0.000001097 28 6 -0.000000275 -0.000001163 0.000002131 29 6 0.000000703 0.000002784 0.000002192 30 6 0.000000435 0.000001370 0.000002626 31 6 -0.000000074 0.000002273 0.000003991 32 1 -0.000000323 -0.000001880 -0.000003922 33 1 -0.000000482 -0.000002150 0.000002157 34 1 -0.000000771 -0.000003699 0.000000249 35 1 0.000000669 0.000003083 -0.000003379 36 1 0.000000593 0.000002483 -0.000005077 37 1 0.000000324 0.000001230 -0.000006044 38 1 0.000000451 0.000002223 0.000002206 39 1 0.000000876 0.000004456 -0.000000500 40 1 -0.000000354 -0.000001825 -0.000004366 41 1 0.000001168 0.000005551 -0.000002037 42 1 -0.000000924 -0.000004361 0.000002221 43 1 -0.000001182 -0.000005794 -0.000000566 44 1 0.000000231 0.000001563 0.000006995 45 1 -0.000000870 -0.000004153 0.000000964 46 1 0.000000565 0.000002809 0.000000596 47 1 -0.000000557 -0.000002306 0.000002781 48 1 0.000000903 0.000004687 0.000002452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006995 RMS 0.000002396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000046 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 63 Trust test= 0.00D+00 RLast= 1.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 0 Eigenvalues --- 0.00101 0.00261 0.00279 0.00486 0.00517 Eigenvalues --- 0.00691 0.00993 0.01312 0.01511 0.01567 Eigenvalues --- 0.01583 0.01803 0.01884 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02249 0.02259 0.02268 0.02284 0.02352 Eigenvalues --- 0.02377 0.02460 0.03096 0.03350 0.03948 Eigenvalues --- 0.04833 0.04992 0.05292 0.05506 0.05636 Eigenvalues --- 0.05682 0.05838 0.05997 0.06377 0.06589 Eigenvalues --- 0.07285 0.08335 0.08404 0.09413 0.12009 Eigenvalues --- 0.14546 0.15744 0.15876 0.15961 0.15998 Eigenvalues --- 0.16001 0.16001 0.16005 0.16008 0.16013 Eigenvalues --- 0.16026 0.16093 0.16157 0.16397 0.17227 Eigenvalues --- 0.18144 0.19143 0.20093 0.21059 0.22023 Eigenvalues --- 0.22436 0.22918 0.23447 0.23846 0.24124 Eigenvalues --- 0.24294 0.24541 0.24747 0.24966 0.24975 Eigenvalues --- 0.25134 0.25694 0.26110 0.26727 0.26937 Eigenvalues --- 0.27851 0.28316 0.29855 0.31534 0.32270 Eigenvalues --- 0.32995 0.33502 0.33878 0.34051 0.34423 Eigenvalues --- 0.34457 0.34521 0.34578 0.34908 0.35360 Eigenvalues --- 0.35373 0.35445 0.35485 0.35517 0.35580 Eigenvalues --- 0.35685 0.35862 0.35984 0.36576 0.36598 Eigenvalues --- 0.37839 0.40942 0.41469 0.42099 0.42321 Eigenvalues --- 0.43215 0.43403 0.44975 0.45513 0.46084 Eigenvalues --- 0.46523 0.46731 0.47068 0.47382 0.47465 Eigenvalues --- 0.48018 0.49046 0.50859 0.51095 0.51376 Eigenvalues --- 0.52443 0.53032 0.54420 0.55521 0.59708 Eigenvalues --- 0.63313 0.64034 1.22575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.32048745D-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= 1.00573637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 -0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 0.00000 0.00000 -0.00000 -0.00000 1.86573 A3 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A4 1.91125 0.00000 0.00000 0.00000 0.00000 1.91125 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95266 0.00000 0.00000 0.00000 0.00000 1.95266 A7 1.77915 -0.00000 0.00000 -0.00000 -0.00000 1.77915 A8 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A9 1.86424 0.00000 0.00000 0.00000 0.00000 1.86424 A10 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A11 1.93393 -0.00000 0.00000 -0.00000 -0.00000 1.93393 A12 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A14 1.92981 -0.00000 0.00000 0.00000 0.00000 1.92981 A15 1.93646 0.00000 0.00000 0.00000 0.00000 1.93646 A16 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A17 1.84973 -0.00000 0.00000 -0.00000 -0.00000 1.84973 A18 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A19 1.90995 -0.00000 0.00000 -0.00000 -0.00000 1.90995 A20 1.87927 -0.00000 0.00000 -0.00000 -0.00000 1.87927 A21 1.93353 -0.00000 0.00000 -0.00000 -0.00000 1.93353 A22 1.90104 0.00000 0.00000 0.00000 0.00000 1.90104 A23 1.87626 -0.00000 0.00000 -0.00000 -0.00000 1.87626 A24 1.89497 0.00000 0.00000 0.00000 0.00000 1.89497 A25 1.95703 0.00000 0.00000 0.00000 0.00000 1.95703 A26 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A27 2.14224 -0.00000 0.00000 -0.00000 -0.00000 2.14224 A28 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A29 2.02935 0.00000 0.00000 0.00000 0.00000 2.02935 A30 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A31 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A32 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A33 1.89578 -0.00000 0.00000 -0.00000 -0.00000 1.89578 A34 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A35 1.89107 -0.00000 0.00000 -0.00000 -0.00000 1.89107 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11174 0.00000 0.00000 0.00000 0.00000 2.11174 A38 2.18477 0.00000 0.00000 -0.00000 -0.00000 2.18477 A39 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A40 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A41 2.16077 -0.00000 0.00000 -0.00000 -0.00000 2.16077 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05424 -0.00000 0.00000 0.00000 0.00000 2.05424 A44 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A47 2.20260 0.00000 0.00000 0.00000 0.00000 2.20260 A48 2.04606 -0.00000 0.00000 -0.00000 -0.00000 2.04606 A49 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12295 -0.00000 0.00000 0.00000 0.00000 2.12295 A53 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A54 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A55 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A56 2.21480 0.00000 0.00000 0.00000 0.00000 2.21480 A57 1.92848 0.00000 0.00000 -0.00000 -0.00000 1.92848 A58 2.10516 0.00000 0.00000 -0.00000 -0.00000 2.10516 A59 2.24950 -0.00000 0.00000 0.00000 0.00000 2.24950 A60 2.06875 -0.00000 0.00000 -0.00000 -0.00000 2.06875 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A64 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A65 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A66 2.01711 0.00000 0.00000 0.00000 0.00000 2.01711 A67 2.11502 -0.00000 0.00000 -0.00000 -0.00000 2.11502 A68 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A69 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A70 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A71 2.07498 0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.11008 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A73 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 A74 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A75 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A76 2.10154 -0.00000 0.00000 -0.00000 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3.14098 D120 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-1.056180D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472896 2.591663 2 9 0 -3.556752 -1.012207 1.734253 3 9 0 -6.955567 -0.992644 -1.493797 4 8 0 -0.810247 0.377286 -1.214068 5 7 0 -2.235622 1.998447 0.849180 6 7 0 1.595689 -1.030316 0.201464 7 7 0 -2.017954 2.782756 -0.241230 8 7 0 -3.912017 3.418883 0.836703 9 7 0 8.778250 0.623462 -1.724933 10 6 0 -1.520869 -0.153326 -0.117485 11 6 0 -0.845205 -1.510786 0.243362 12 6 0 -1.409800 0.829737 1.070457 13 6 0 -2.986927 -0.390481 -0.483530 14 6 0 -0.756611 -2.417712 -0.979194 15 6 0 0.511451 -1.321220 0.856836 16 6 0 -3.938723 -0.807457 0.446721 17 6 0 -3.444478 -0.186692 -1.787141 18 6 0 2.682266 -0.902062 1.038021 19 6 0 -5.273558 -1.016219 0.142528 20 6 0 -4.773421 -0.384851 -2.146439 21 6 0 -3.372122 2.383632 1.460540 22 6 0 2.406595 -1.104597 2.371478 23 6 0 -5.667464 -0.797249 -1.169843 24 6 0 3.989625 -0.576474 0.465083 25 6 0 -3.052099 3.614792 -0.192044 26 6 0 5.137299 -0.464386 1.265935 27 6 0 4.112200 -0.369047 -0.917647 28 6 0 6.366366 -0.156423 0.710284 29 6 0 5.337376 -0.060811 -1.484609 30 6 0 6.477969 0.048457 -0.674589 31 6 0 7.741156 0.364455 -1.251627 32 1 0 -1.489420 -1.977497 0.997825 33 1 0 -0.366615 1.145281 1.165274 34 1 0 -1.728064 0.376280 2.010277 35 1 0 -0.107645 -1.970306 -1.733202 36 1 0 -1.745553 -2.573574 -1.417951 37 1 0 -0.345410 -3.391301 -0.703505 38 1 0 -1.053968 1.317886 -1.280980 39 1 0 -2.721839 0.130886 -2.531348 40 1 0 -5.976835 -1.334803 0.901657 41 1 0 -5.117812 -0.224571 -3.161369 42 1 0 -3.750059 1.889220 2.345118 43 1 0 3.078934 -1.066116 3.216766 44 1 0 -3.177409 4.395985 -0.928542 45 1 0 5.071037 -0.621836 2.338293 46 1 0 3.225988 -0.453644 -1.537172 47 1 0 7.247357 -0.072882 1.337911 48 1 0 5.422594 0.097760 -2.554610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414895 0.000000 3 F 8.734407 4.687498 0.000000 4 O 4.509945 4.262227 6.302373 0.000000 5 N 4.898724 3.404817 6.059211 2.986110 0.000000 6 N 2.573896 5.375632 8.717758 3.126276 4.926651 7 N 5.813323 4.546667 6.340551 2.862037 1.360704 8 N 6.981349 4.535016 5.844313 4.803952 2.197292 9 N 9.353521 12.914862 15.818288 9.605252 11.393947 10 C 3.772980 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504114 2.905648 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836820 14 C 3.988998 4.144760 6.381433 2.805362 5.003288 15 C 1.757641 4.173203 7.835163 2.986712 4.308904 16 C 5.198378 1.358515 3.591831 3.734863 3.306905 17 C 6.198209 3.618604 3.614326 2.754207 3.631302 18 C 2.544640 6.278712 9.965246 4.348136 5.712639 19 C 6.517989 2.341160 2.346757 4.868609 4.337812 20 C 7.357733 4.115050 2.357353 4.142091 4.592850 21 C 5.756746 3.411852 5.741813 4.212144 1.346759 22 C 1.711739 5.998008 10.129312 5.039860 5.787612 23 C 7.468802 3.596538 1.342510 4.997404 4.865173 24 C 3.977970 7.664754 11.126887 5.173777 6.747700 25 C 6.934395 5.037303 6.177386 4.068400 2.088864 26 C 4.693328 8.723873 12.415014 6.498625 7.784549 27 C 4.984116 8.139966 11.100283 4.987520 7.001539 28 C 6.068092 10.012450 13.528900 7.449279 8.868876 29 C 6.297498 9.506406 12.328213 6.169149 8.187639 30 C 6.767432 10.374158 13.498699 7.315549 9.058201 31 C 8.187174 11.766623 14.761234 8.551495 10.325669 32 H 2.794236 2.397493 6.087436 3.301325 4.048091 33 H 3.183580 3.893003 7.419951 2.539271 2.078700 34 H 3.145767 2.312615 6.440440 3.352430 2.058442 35 H 4.436957 4.983727 6.921500 2.504862 5.191145 36 H 4.849107 3.956602 5.445120 3.102247 5.126736 37 H 3.967022 4.681396 7.076177 3.831317 5.918878 38 H 5.102781 4.559046 6.341349 0.973965 2.529240 39 H 6.392780 4.494340 4.501475 2.334550 3.892578 40 H 6.936781 2.579551 2.610209 5.839621 5.010986 41 H 8.311509 5.198500 2.597706 4.765431 5.416025 42 H 5.622344 2.971330 5.772147 4.857596 2.131497 43 H 2.445900 6.799491 11.085396 6.069713 6.575828 44 H 7.890267 6.040110 6.605401 4.672785 3.129768 45 H 4.411811 8.657713 12.627811 6.943127 7.903835 46 H 4.921289 7.551144 10.195904 4.133526 6.444891 47 H 6.764164 10.852105 14.511635 8.464055 9.718856 48 H 7.126625 10.012743 12.471294 6.381496 8.593409 6 7 8 9 10 6 N 0.000000 7 N 5.271993 0.000000 8 N 7.108708 2.270259 0.000000 9 N 7.618082 11.109543 13.244593 0.000000 10 C 3.253272 2.980433 4.403264 10.452711 0.000000 11 C 2.488086 4.477128 5.836011 10.051870 1.558663 12 C 3.639768 2.429950 3.608241 10.566604 1.545948 13 C 4.677496 3.326717 4.136431 11.873860 1.529561 14 C 2.975254 5.401892 6.878947 10.035858 2.540488 15 C 1.299888 4.944315 6.483521 8.876221 2.538425 16 C 5.544325 4.129438 4.244378 12.980179 2.567535 17 C 5.483570 3.639015 4.483673 12.249707 2.547378 18 C 1.377290 6.107899 7.886423 6.864558 4.422912 19 C 6.869514 5.017812 4.691033 14.269873 3.859386 20 C 6.818712 4.610440 4.910147 13.595667 3.840489 21 C 6.157878 2.211129 1.323783 12.683730 3.514748 22 C 2.317767 6.443166 7.921001 7.769476 4.746033 23 C 7.395147 5.195929 4.988345 14.526019 4.326239 24 C 2.450795 6.919126 8.862106 5.400644 5.557336 25 C 6.582842 1.328216 1.355051 12.298576 4.068038 26 C 3.741173 8.000820 9.856680 4.835827 6.807482 27 C 2.832405 6.926051 9.045121 4.838265 5.693704 28 C 4.876674 8.935378 10.883196 3.515066 7.930555 29 C 4.216990 7.983279 10.151258 3.516476 6.993792 30 C 5.076207 8.935597 11.027039 2.593289 8.020754 31 C 6.467119 10.104915 12.226492 1.169046 9.345560 32 H 3.324039 4.947182 5.917419 10.936336 2.138342 33 H 3.084281 2.717811 4.224583 9.604903 2.159665 34 H 4.037035 3.308238 3.924838 11.153275 2.202449 35 H 2.743694 5.335434 7.079620 9.256719 2.812323 36 H 4.020951 5.490823 6.759184 11.002987 2.756682 37 H 3.187646 6.413274 7.840378 10.020121 3.494225 38 H 3.838278 2.038674 4.131248 9.866704 1.932921 39 H 5.240010 3.573864 4.855019 11.538847 2.711059 40 H 7.610919 5.825223 5.183167 15.114441 4.721246 41 H 7.551753 5.213477 5.541956 13.995823 4.712569 42 H 6.457241 3.238486 2.154394 13.233518 3.899447 43 H 3.360556 7.262906 8.640214 7.730282 5.754007 44 H 7.314651 2.102199 2.147201 12.562004 4.908988 45 H 4.100114 8.276411 9.963807 5.639504 7.050076 46 H 2.452199 6.297037 8.460666 5.658889 4.963704 47 H 5.843761 9.823153 11.703643 3.494216 8.888556 48 H 4.849093 8.241522 10.472146 3.496449 7.363037 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500933 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840833 4.498466 17 C 3.554207 3.652248 1.396526 3.585367 4.891538 18 C 3.666754 4.443556 5.892078 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860582 5.836916 20 C 4.733895 4.810156 2.440668 4.650779 6.150311 21 C 4.799305 2.533271 3.409323 5.987162 5.401159 22 C 3.907438 4.472043 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612281 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016394 6.502305 6.177641 26 C 6.158812 6.676636 8.310784 6.602595 4.722288 27 C 5.217985 5.990169 7.112420 5.282626 4.125630 28 C 7.352488 7.846719 9.432076 7.661891 5.971454 29 C 6.581232 7.269514 8.390760 6.553404 5.510041 30 C 7.543391 8.116187 9.476994 7.649439 6.310358 31 C 8.914994 9.452437 10.782006 8.945765 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176813 2.636240 34 H 2.731748 1.090952 2.896848 4.205598 3.037656 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229354 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739743 39 H 3.730396 3.896516 2.129707 3.573045 4.903322 40 H 5.176673 5.056831 3.427833 5.653409 6.488454 41 H 5.612639 5.724445 3.426226 5.347133 7.002657 42 H 4.941214 2.867765 3.712230 6.209786 5.539167 43 H 4.943453 5.324437 7.137459 5.843312 3.496614 44 H 6.457745 4.454050 4.810881 7.231134 7.034322 45 H 6.338840 6.761340 8.540901 6.942073 4.844964 46 H 4.567544 5.471502 6.301941 4.475488 3.721918 47 H 8.291873 8.708192 10.399955 8.656252 6.867475 48 H 7.049920 7.769074 8.674548 6.855079 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395867 4.142370 6.901444 4.112371 4.757987 22 C 6.637473 7.236830 1.376635 7.997548 8.513650 23 C 2.366839 2.386526 8.637341 1.387598 1.386768 24 C 7.931733 7.777553 1.464053 9.279222 9.145914 25 C 4.555262 4.141205 7.402565 5.147143 4.772815 26 C 9.119375 9.112919 2.504135 10.485824 10.482032 27 C 8.177473 7.608722 2.480616 9.467589 8.970197 28 C 10.328997 10.123770 3.773060 11.685437 11.502518 29 C 9.504396 8.787965 3.757788 10.777398 10.137615 30 C 10.511775 9.987393 4.271285 11.827916 11.355522 31 C 11.860748 11.212000 5.695517 13.161790 12.568882 32 H 2.769801 3.845162 4.308265 3.996910 4.817425 33 H 4.133940 4.468126 3.674709 5.458588 5.720899 34 H 2.955157 4.205163 4.693661 4.242412 5.208820 35 H 4.558667 3.783998 4.074853 5.578109 4.945088 36 H 3.377302 2.952939 5.332104 4.160200 3.806466 37 H 4.572874 4.587811 4.289062 5.535651 5.543291 38 H 3.977920 2.869581 4.925991 5.027858 4.181228 39 H 3.351148 1.084853 6.558333 3.869978 2.150146 40 H 2.153824 3.867897 8.670980 1.082761 3.411965 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303266 4.634474 7.132641 3.951458 5.137387 43 H 7.549011 8.268456 2.220627 8.900424 9.533497 44 H 5.435692 4.670059 8.140790 5.901947 5.185260 45 H 9.208055 9.472199 2.734129 10.582418 10.820459 46 H 7.442722 6.680484 2.669893 8.682175 8.022873 47 H 11.245542 11.139759 4.649465 12.613173 12.519470 48 H 9.872268 8.904768 4.627746 11.087072 10.215588 21 22 23 24 25 21 C 0.000000 22 C 6.811103 0.000000 23 C 4.722871 8.821896 0.000000 24 C 7.996780 2.533622 9.796994 0.000000 25 C 2.085474 7.657781 5.221334 8.220973 0.000000 26 C 8.975485 3.014771 11.080917 1.403953 9.264536 27 C 8.321544 3.777363 9.792282 1.403565 8.229498 28 C 10.092221 4.397543 12.196664 2.425998 10.185467 29 C 9.513389 4.954632 11.033945 2.425622 9.250085 30 C 10.345826 5.213842 12.184911 2.807356 10.186942 31 C 11.616277 6.613815 13.459099 4.231599 11.321738 32 H 4.772643 4.222299 4.852610 5.680370 5.927179 33 H 3.264011 3.769294 6.109435 4.736194 3.892636 34 H 2.652282 4.406685 5.197038 5.998944 4.134155 35 H 6.309800 4.890731 5.710081 4.854157 6.499100 36 H 5.958634 5.810163 4.312572 6.358182 6.442498 37 H 6.869784 4.717846 5.938926 5.299186 7.528154 38 H 3.745075 5.584297 5.076465 5.663494 3.233277 39 H 4.629568 7.201733 3.375180 7.383949 4.209396 40 H 4.574236 8.514415 2.162357 10.004797 5.852244 41 H 5.586788 9.381020 2.143888 9.809199 5.274919 42 H 1.081554 6.846022 4.821670 8.337679 3.146735 43 H 7.523378 1.080755 9.788468 2.939535 8.433293 44 H 3.129727 8.504565 5.764397 8.833680 1.080923 45 H 9.005011 2.708027 11.298372 2.163429 9.504576 46 H 7.782768 4.046318 8.907665 2.146451 7.601047 47 H 10.900589 5.056251 13.175968 3.410022 11.046198 48 H 9.934469 5.899852 11.211959 3.409771 9.474790 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788662 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414591 1.404387 1.403219 0.000000 31 C 3.715530 3.717377 2.451623 2.452201 1.424243 32 H 6.802558 6.134679 8.069223 7.512743 8.389323 33 H 5.735349 5.166385 6.872735 6.404066 7.171921 34 H 6.956578 6.575480 8.215446 7.894664 8.640310 35 H 6.226721 4.586529 7.153574 5.775485 6.968958 36 H 7.682810 6.278814 8.727842 7.515737 8.663368 37 H 6.519634 5.389821 7.583613 6.632974 7.641418 38 H 6.927847 5.446746 7.823048 6.541526 7.662196 39 H 8.748700 7.039748 9.653300 8.129167 9.385671 40 H 11.154116 10.297144 12.400799 11.633086 12.630127 41 H 11.172548 9.499909 12.119434 10.590057 11.862578 42 H 9.256848 8.806845 10.449852 10.052408 10.822181 43 H 2.899084 4.318207 4.232871 5.311697 5.285674 44 H 9.877920 8.708848 10.700178 9.626724 10.592064 45 H 1.085879 3.403589 2.131877 3.873018 3.392080 46 H 3.392732 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148182 3.408056 1.085039 2.156554 31 32 33 34 35 31 C 0.000000 32 H 9.785106 0.000000 33 H 8.496297 3.322721 0.000000 34 H 10.015303 2.573379 1.777339 0.000000 35 H 8.202847 3.060696 4.263228 4.705938 0.000000 36 H 9.932639 2.501376 4.733329 4.522686 1.773713 37 H 8.933011 2.490406 4.906462 4.844689 1.770885 38 H 8.846700 4.030152 2.546842 3.489040 3.451412 39 H 10.543553 4.291759 4.499010 4.655551 3.447616 40 H 13.989545 4.534225 6.139616 4.712632 6.464807 41 H 13.013344 5.791103 6.570404 6.212675 5.494454 42 H 12.137113 4.677305 3.659668 2.547463 6.692967 43 H 6.614331 5.159861 4.579378 5.161720 5.956007 44 H 11.643568 6.868877 4.780345 5.186066 7.113409 45 H 4.581466 6.831857 5.836672 6.879797 6.724150 46 H 4.597561 5.566274 4.771433 6.149455 3.667670 47 H 2.672229 8.948435 7.712736 9.011770 8.193168 48 H 2.672942 8.043782 6.960588 8.488090 5.961137 36 37 38 39 40 36 H 0.000000 37 H 1.771866 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083324 4.625389 2.398788 0.000000 40 H 4.981855 6.206341 6.002940 4.952652 0.000000 41 H 4.464242 6.232583 4.736018 2.502791 4.298688 42 H 6.172135 6.983526 4.554549 5.284779 4.175695 43 H 6.857747 5.700977 6.556986 8.253641 9.350875 44 H 7.131934 8.289311 3.756049 4.579039 6.635386 45 H 8.023998 6.801498 7.374100 9.220028 11.163678 46 H 5.405972 4.698906 4.639179 6.058606 9.561186 47 H 9.732454 8.534014 8.815034 10.695679 13.291426 48 H 7.733715 6.990709 6.712429 8.144534 11.997708 41 42 43 44 45 41 H 0.000000 42 H 6.054771 0.000000 43 H 10.419954 7.491924 0.000000 44 H 5.486366 4.162769 9.282238 0.000000 45 H 11.585195 9.171542 2.222065 10.192526 0.000000 46 H 8.503498 8.320242 4.795484 8.055608 4.295547 47 H 13.159176 11.216393 4.678927 11.566474 2.457332 48 H 10.562775 10.552451 6.336886 9.750840 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933913 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925788327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2619 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3112 586. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 4 cycles NFock= 4 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 -0.000000923 -0.000004748 -0.000002075 2 9 -0.000000642 -0.000003252 -0.000003039 3 9 0.000000668 0.000002527 -0.000004152 4 8 0.000000510 0.000002079 0.000000593 5 7 -0.000000224 -0.000001750 0.000003011 6 7 -0.000000027 -0.000000383 -0.000001051 7 7 -0.000000036 0.000000391 0.000004631 8 7 -0.000000339 -0.000001541 0.000004837 9 7 0.000000438 0.000003234 0.000004691 10 6 0.000000062 0.000000166 -0.000000620 11 6 -0.000000115 -0.000000490 -0.000002875 12 6 -0.000000483 -0.000001971 0.000001180 13 6 0.000000196 0.000000683 -0.000001301 14 6 0.000000420 0.000001708 -0.000004423 15 6 -0.000000154 -0.000001530 -0.000002027 16 6 -0.000000471 -0.000001012 -0.000002722 17 6 0.000000755 0.000003151 -0.000001459 18 6 -0.000000557 -0.000001896 -0.000000447 19 6 0.000000140 -0.000000348 -0.000003688 20 6 0.000000567 0.000003699 -0.000002315 21 6 -0.000000592 -0.000002745 0.000003254 22 6 -0.000000880 -0.000004260 -0.000000854 23 6 0.000000357 0.000001854 -0.000003004 24 6 -0.000000249 -0.000000811 0.000000656 25 6 -0.000000151 0.000000274 0.000005597 26 6 -0.000000422 -0.000002214 0.000001380 27 6 0.000000280 0.000001712 0.000000990 28 6 -0.000000264 -0.000001200 0.000002468 29 6 0.000000375 0.000002741 0.000002008 30 6 0.000000086 0.000001290 0.000002790 31 6 0.000001036 0.000002539 0.000003490 32 1 -0.000000359 -0.000001885 -0.000003891 33 1 -0.000000453 -0.000002166 0.000002155 34 1 -0.000000760 -0.000003733 0.000000275 35 1 0.000000689 0.000003107 -0.000003388 36 1 0.000000544 0.000002485 -0.000005091 37 1 0.000000330 0.000001215 -0.000006036 38 1 0.000000423 0.000002291 0.000002217 39 1 0.000001007 0.000004512 -0.000000636 40 1 -0.000000252 -0.000001774 -0.000004488 41 1 0.000001161 0.000005580 -0.000002165 42 1 -0.000000938 -0.000004381 0.000002294 43 1 -0.000001177 -0.000005784 -0.000000556 44 1 0.000000236 0.000001567 0.000006998 45 1 -0.000000875 -0.000004165 0.000001014 46 1 0.000000569 0.000002813 0.000000613 47 1 -0.000000463 -0.000002294 0.000002795 48 1 0.000000956 0.000004715 0.000002369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006998 RMS 0.000002396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000060 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 64 DE= 2.73D-11 DEPred=-1.06D-12 R=-2.58D+01 Trust test=-2.58D+01 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 0 Eigenvalues --- 0.00102 0.00260 0.00281 0.00486 0.00517 Eigenvalues --- 0.00691 0.00993 0.01312 0.01509 0.01566 Eigenvalues --- 0.01582 0.01803 0.01884 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02249 0.02259 0.02268 0.02284 0.02349 Eigenvalues --- 0.02377 0.02460 0.03099 0.03349 0.03948 Eigenvalues --- 0.04830 0.04992 0.05291 0.05506 0.05636 Eigenvalues --- 0.05682 0.05837 0.05999 0.06365 0.06589 Eigenvalues --- 0.07276 0.08335 0.08405 0.09411 0.12008 Eigenvalues --- 0.14547 0.15735 0.15874 0.15960 0.15998 Eigenvalues --- 0.16001 0.16001 0.16005 0.16008 0.16013 Eigenvalues --- 0.16026 0.16093 0.16157 0.16391 0.17233 Eigenvalues --- 0.18135 0.19140 0.20128 0.21046 0.22022 Eigenvalues --- 0.22440 0.22918 0.23444 0.23845 0.24119 Eigenvalues --- 0.24297 0.24542 0.24745 0.24965 0.24977 Eigenvalues --- 0.25134 0.25694 0.26110 0.26729 0.26915 Eigenvalues --- 0.27854 0.28325 0.29855 0.31537 0.32250 Eigenvalues --- 0.32991 0.33508 0.33869 0.34053 0.34422 Eigenvalues --- 0.34459 0.34522 0.34578 0.34907 0.35361 Eigenvalues --- 0.35374 0.35448 0.35487 0.35516 0.35580 Eigenvalues --- 0.35687 0.35865 0.35986 0.36574 0.36595 Eigenvalues --- 0.37832 0.40942 0.41470 0.42181 0.42324 Eigenvalues --- 0.43253 0.43398 0.44987 0.45510 0.46092 Eigenvalues --- 0.46440 0.46732 0.47067 0.47372 0.47463 Eigenvalues --- 0.48010 0.49051 0.50866 0.51090 0.51361 Eigenvalues --- 0.52442 0.53032 0.54413 0.55485 0.59670 Eigenvalues --- 0.63319 0.64041 1.22599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.17793843D-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= 1.01637272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 -0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 -0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 -0.00000 0.00000 0.00000 0.00000 1.86573 A3 2.09028 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.664221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472899 2.591665 2 9 0 -3.556753 -1.012211 1.734253 3 9 0 -6.955567 -0.992645 -1.493797 4 8 0 -0.810246 0.377281 -1.214067 5 7 0 -2.235619 1.998448 0.849178 6 7 0 1.595688 -1.030318 0.201466 7 7 0 -2.017946 2.782756 -0.241232 8 7 0 -3.912010 3.418889 0.836697 9 7 0 8.778247 0.623471 -1.724934 10 6 0 -1.520870 -0.153328 -0.117484 11 6 0 -0.845206 -1.510788 0.243364 12 6 0 -1.409800 0.829736 1.070457 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756613 -2.417716 -0.979191 15 6 0 0.511450 -1.321222 0.856838 16 6 0 -3.938724 -0.807459 0.446721 17 6 0 -3.444479 -0.186693 -1.787140 18 6 0 2.682265 -0.902063 1.038022 19 6 0 -5.273558 -1.016221 0.142528 20 6 0 -4.773422 -0.384852 -2.146439 21 6 0 -3.372119 2.383637 1.460535 22 6 0 2.406595 -1.104598 2.371479 23 6 0 -5.667465 -0.797250 -1.169842 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052089 3.614795 -0.192049 26 6 0 5.137300 -0.464393 1.265934 27 6 0 4.112196 -0.369037 -0.917646 28 6 0 6.366366 -0.156428 0.710283 29 6 0 5.337371 -0.060800 -1.484608 30 6 0 6.477966 0.048461 -0.674589 31 6 0 7.741153 0.364461 -1.251628 32 1 0 -1.489421 -1.977498 0.997828 33 1 0 -0.366615 1.145278 1.165276 34 1 0 -1.728067 0.376281 2.010276 35 1 0 -0.107646 -1.970311 -1.733198 36 1 0 -1.745555 -2.573577 -1.417947 37 1 0 -0.345413 -3.391305 -0.703501 38 1 0 -1.053965 1.317883 -1.280980 39 1 0 -2.721839 0.130886 -2.531347 40 1 0 -5.976835 -1.334806 0.901657 41 1 0 -5.117813 -0.224570 -3.161369 42 1 0 -3.750059 1.889227 2.345113 43 1 0 3.078934 -1.066116 3.216766 44 1 0 -3.177395 4.395988 -0.928548 45 1 0 5.071040 -0.621851 2.338291 46 1 0 3.225982 -0.453629 -1.537169 47 1 0 7.247358 -0.072893 1.337908 48 1 0 5.422587 0.097779 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509945 4.262227 6.302374 0.000000 5 N 4.898726 3.404823 6.059214 2.986109 0.000000 6 N 2.573896 5.375631 8.717757 3.126273 4.926648 7 N 5.813324 4.546674 6.340558 2.862037 1.360704 8 N 6.981353 4.535026 5.844320 4.803951 2.197293 9 N 9.353522 12.914861 15.818285 9.605248 11.393939 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134296 6.373595 2.385401 3.822957 12 C 3.504117 2.905650 6.375892 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420969 2.836822 14 C 3.988998 4.144756 6.381432 2.805361 5.003288 15 C 1.757641 4.173202 7.835164 2.986711 4.308904 16 C 5.198380 1.358515 3.591830 3.734863 3.306910 17 C 6.198211 3.618604 3.614326 2.754208 3.631302 18 C 2.544640 6.278711 9.965246 4.348133 5.712636 19 C 6.517991 2.341159 2.346757 4.868609 4.337817 20 C 7.357736 4.115049 2.357353 4.142092 4.592851 21 C 5.756750 3.411861 5.741817 4.212143 1.346759 22 C 1.711739 5.998008 10.129312 5.039858 5.787611 23 C 7.468804 3.596538 1.342510 4.997405 4.865176 24 C 3.977970 7.664753 11.126886 5.173774 6.747695 25 C 6.934398 5.037312 6.177394 4.068399 2.088865 26 C 4.693328 8.723874 12.415015 6.498624 7.784549 27 C 4.984116 8.139964 11.100280 4.987513 7.001529 28 C 6.068092 10.012450 13.528900 7.449277 8.868874 29 C 6.297498 9.506403 12.328210 6.169141 8.187628 30 C 6.767432 10.374157 13.498697 7.315545 9.058194 31 C 8.187175 11.766622 14.761232 8.551491 10.325661 32 H 2.794237 2.397490 6.087436 3.301325 4.048093 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145772 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983725 6.921500 2.504862 5.191145 36 H 4.849107 3.956598 5.445119 3.102247 5.126737 37 H 3.967021 4.681392 7.076177 3.831317 5.918879 38 H 5.102781 4.559048 6.341352 0.973965 2.529238 39 H 6.392782 4.494340 4.501476 2.334551 3.892576 40 H 6.936782 2.579551 2.610208 5.839621 5.010991 41 H 8.311511 5.198500 2.597706 4.765432 5.416026 42 H 5.622350 2.971340 5.772148 4.857596 2.131497 43 H 2.445901 6.799492 11.085396 6.069712 6.575827 44 H 7.890268 6.040119 6.605411 4.672785 3.129768 45 H 4.411811 8.657716 12.627813 6.943128 7.903840 46 H 4.921289 7.551140 10.195900 4.133515 6.444876 47 H 6.764165 10.852107 14.511636 8.464054 9.718856 48 H 7.126625 10.012740 12.471289 6.381487 8.593394 6 7 8 9 10 6 N 0.000000 7 N 5.271989 0.000000 8 N 7.108705 2.270258 0.000000 9 N 7.618083 11.109530 13.244581 0.000000 10 C 3.253271 2.980434 4.403265 10.452708 0.000000 11 C 2.488086 4.477128 5.836013 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566601 1.545948 13 C 4.677496 3.326721 4.136434 11.873858 1.529561 14 C 2.975255 5.401893 6.878948 10.035860 2.540488 15 C 1.299888 4.944314 6.483522 8.876222 2.538425 16 C 5.544324 4.129445 4.244386 12.980177 2.567535 17 C 5.483569 3.639018 4.483674 12.249704 2.547379 18 C 1.377290 6.107894 7.886420 6.864559 4.422911 19 C 6.869513 5.017819 4.691043 14.269871 3.859386 20 C 6.818712 4.610444 4.910150 13.595665 3.840489 21 C 6.157877 2.211129 1.323783 12.683721 3.514749 22 C 2.317768 6.443163 7.921001 7.769477 4.746033 23 C 7.395147 5.195935 4.988351 14.526017 4.326239 24 C 2.450795 6.919118 8.862100 5.400645 5.557335 25 C 6.582838 1.328216 1.355050 12.298561 4.068039 26 C 3.741173 8.000817 9.856679 4.835828 6.807483 27 C 2.832404 6.926036 9.045108 4.838266 5.693699 28 C 4.876674 8.935372 10.883192 3.515067 7.930554 29 C 4.216990 7.983263 10.151243 3.516476 6.993787 30 C 5.076207 8.935586 11.027029 2.593290 8.020752 31 C 6.467120 10.104903 12.226481 1.169046 9.345558 32 H 3.324040 4.947184 5.917423 10.936338 2.138342 33 H 3.084279 2.717811 4.224583 9.604899 2.159665 34 H 4.037036 3.308239 3.924839 11.153275 2.202448 35 H 2.743694 5.335434 7.079620 9.256720 2.812323 36 H 4.020951 5.490825 6.759186 11.002988 2.756682 37 H 3.187647 6.413274 7.840380 10.020126 3.494225 38 H 3.838274 2.038673 4.131247 9.866696 1.932921 39 H 5.240010 3.573864 4.855017 11.538844 2.711059 40 H 7.610918 5.825231 5.183179 15.114439 4.721246 41 H 7.551753 5.213481 5.541957 13.995820 4.712570 42 H 6.457242 3.238486 2.154394 13.233513 3.899448 43 H 3.360556 7.262903 8.640214 7.730283 5.754007 44 H 7.314646 2.102199 2.147201 12.561986 4.908989 45 H 4.100114 8.276413 9.963812 5.639505 7.050079 46 H 2.452199 6.297017 8.460648 5.658890 4.963697 47 H 5.843761 9.823150 11.703642 3.494216 8.888557 48 H 4.849093 8.241502 10.472126 3.496450 7.363031 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076510 1.394687 3.840831 4.498466 17 C 3.554208 3.652247 1.396527 3.585368 4.891539 18 C 3.666754 4.443555 5.892077 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860580 5.836916 20 C 4.733896 4.810156 2.440669 4.650780 6.150312 21 C 4.799307 2.533271 3.409325 5.987163 5.401161 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796743 5.174817 6.523877 24 C 4.929267 5.612279 7.043203 5.291772 3.578521 25 C 5.597457 3.470963 4.016399 6.502306 6.177640 26 C 6.158812 6.676638 8.310785 6.602595 4.722288 27 C 5.217985 5.990163 7.112416 5.282629 4.125630 28 C 7.352488 7.846719 9.432076 7.661891 5.971454 29 C 6.581232 7.269508 8.390757 6.553407 5.510041 30 C 7.543391 8.116184 9.476992 7.649441 6.310358 31 C 8.914995 9.452434 10.782005 8.945768 7.717238 32 H 1.096379 2.809302 2.637340 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896847 4.205598 3.037659 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730223 38 H 3.220029 2.427790 2.700145 3.759547 3.739741 39 H 3.730398 3.896516 2.129708 3.573048 4.903323 40 H 5.176672 5.056831 3.427832 5.653406 6.488454 41 H 5.612640 5.724445 3.426226 5.347135 7.002659 42 H 4.941217 2.867765 3.712231 6.209788 5.539170 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810886 7.231135 7.034321 45 H 6.338840 6.761345 8.540903 6.942071 4.844964 46 H 4.567544 5.471492 6.301935 4.475493 3.721918 47 H 8.291873 8.708195 10.399956 8.656252 6.867475 48 H 7.049920 7.769066 8.674543 6.855083 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395873 4.142370 6.901443 4.112377 4.757987 22 C 6.637474 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931732 7.777552 1.464053 9.279221 9.145913 25 C 4.555270 4.141207 7.402560 5.147152 4.772819 26 C 9.119376 9.112919 2.504135 10.485825 10.482033 27 C 8.177470 7.608718 2.480616 9.467586 8.970194 28 C 10.328997 10.123770 3.773060 11.685436 11.502518 29 C 9.504393 8.787961 3.757788 10.777394 10.137612 30 C 10.511773 9.987391 4.271285 11.827914 11.355520 31 C 11.860747 11.211998 5.695518 13.161788 12.568880 32 H 2.769800 3.845163 4.308265 3.996909 4.817426 33 H 4.133941 4.468126 3.674706 5.458588 5.720900 34 H 2.955156 4.205161 4.693663 4.242411 5.208818 35 H 4.558666 3.784000 4.074852 5.578108 4.945090 36 H 3.377299 2.952941 5.332104 4.160198 3.806467 37 H 4.572871 4.587812 4.289063 5.535648 5.543293 38 H 3.977922 2.869583 4.925987 5.027861 4.181230 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303271 4.634473 7.132642 3.951462 5.137386 43 H 7.549012 8.268457 2.220627 8.900424 9.533498 44 H 5.435701 4.670062 8.140784 5.901958 5.185267 45 H 9.208058 9.472201 2.734129 10.582420 10.820462 46 H 7.442717 6.680478 2.669893 8.682170 8.022868 47 H 11.245543 11.139760 4.649465 12.613174 12.519471 48 H 9.872263 8.904762 4.627747 11.087068 10.215583 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722874 8.821897 0.000000 24 C 7.996776 2.533622 9.796993 0.000000 25 C 2.085475 7.657779 5.221342 8.220965 0.000000 26 C 8.975486 3.014771 11.080918 1.403953 9.264533 27 C 8.321534 3.777363 9.792279 1.403565 8.229482 28 C 10.092220 4.397544 12.196664 2.425998 10.185461 29 C 9.513378 4.954632 11.033941 2.425622 9.250067 30 C 10.345820 5.213842 12.184909 2.807357 10.186929 31 C 11.616270 6.613816 13.459097 4.231600 11.321725 32 H 4.772646 4.222299 4.852611 5.680371 5.927182 33 H 3.264011 3.769292 6.109436 4.736191 3.892636 34 H 2.652282 4.406688 5.197036 5.998945 4.134156 35 H 6.309800 4.890730 5.710081 4.854157 6.499099 36 H 5.958636 5.810163 4.312571 6.358183 6.442500 37 H 6.869786 4.717846 5.938925 5.299188 7.528155 38 H 3.745073 5.584294 5.076468 5.663489 3.233276 39 H 4.629565 7.201733 3.375180 7.383948 4.209395 40 H 4.574244 8.514415 2.162356 10.004796 5.852255 41 H 5.586787 9.381021 2.143888 9.809199 5.274922 42 H 1.081554 6.846026 4.821671 8.337678 3.146735 43 H 7.523379 1.080755 9.788469 2.939534 8.433291 44 H 3.129727 8.504562 5.764407 8.833670 1.080923 45 H 9.005018 2.708027 11.298374 2.163430 9.504578 46 H 7.782754 4.046318 8.907660 2.146451 7.601026 47 H 10.900591 5.056251 13.175969 3.410023 11.046195 48 H 9.934454 5.899852 11.211954 3.409771 9.474768 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735350 5.166377 6.872735 6.404059 7.171917 34 H 6.956583 6.575477 8.215450 7.894662 8.640310 35 H 6.226720 4.586531 7.153573 5.775487 6.968959 36 H 7.682809 6.278816 8.727842 7.515739 8.663369 37 H 6.519633 5.389827 7.583613 6.632981 7.641422 38 H 6.927845 5.446735 7.823045 6.541514 7.662188 39 H 8.748701 7.039743 9.653299 8.129163 9.385668 40 H 11.154116 10.297141 12.400799 11.633083 12.630125 41 H 11.172549 9.499906 12.119434 10.590053 11.862576 42 H 9.256852 8.806838 10.449853 10.052401 10.822178 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877915 8.708830 10.700169 9.626703 10.592048 45 H 1.085879 3.403590 2.131877 3.873018 3.392081 46 H 3.392733 1.084591 3.873161 2.148265 3.401697 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496293 3.322719 0.000000 34 H 10.015303 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501377 4.733328 4.522685 1.773713 37 H 8.933016 2.490406 4.906461 4.844690 1.770885 38 H 8.846693 4.030152 2.546843 3.489039 3.451411 39 H 10.543550 4.291761 4.499011 4.655550 3.447619 40 H 13.989544 4.534224 6.139616 4.712630 6.464805 41 H 13.013342 5.791105 6.570405 6.212673 5.494456 42 H 12.137109 4.677309 3.659668 2.547464 6.692968 43 H 6.614332 5.159862 4.579376 5.161723 5.956006 44 H 11.643551 6.868879 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836677 6.879805 6.724147 46 H 4.597562 5.566275 4.771422 6.149449 3.667674 47 H 2.672230 8.948435 7.712738 9.011776 8.193167 48 H 2.672943 8.043782 6.960578 8.488085 5.961140 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083327 4.625392 2.398789 0.000000 40 H 4.981852 6.206338 6.002942 4.952652 0.000000 41 H 4.464244 6.232586 4.736020 2.502791 4.298688 42 H 6.172137 6.983529 4.554548 5.284776 4.175701 43 H 6.857747 5.700978 6.556983 8.253641 9.350876 44 H 7.131936 8.289312 3.756048 4.579038 6.635399 45 H 8.023996 6.801494 7.374101 9.220030 11.163680 46 H 5.405976 4.698915 4.639163 6.058600 9.561181 47 H 9.732453 8.534013 8.815032 10.695680 13.291427 48 H 7.733718 6.990717 6.712415 8.144527 11.997704 41 42 43 44 45 41 H 0.000000 42 H 6.054769 0.000000 43 H 10.419955 7.491928 0.000000 44 H 5.486371 4.162770 9.282234 0.000000 45 H 11.585198 9.171551 2.222065 10.192528 0.000000 46 H 8.503494 8.320231 4.795484 8.055585 4.295547 47 H 13.159177 11.216397 4.678927 11.566469 2.457333 48 H 10.562770 10.552440 6.336886 9.750814 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933908 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2923542082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3596 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2895 1151. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000918 -0.000004681 -0.000002092 2 9 -0.000000641 -0.000003219 -0.000003032 3 9 0.000000633 0.000002519 -0.000004170 4 8 0.000000402 0.000002129 0.000000562 5 7 -0.000000328 -0.000001565 0.000002861 6 7 0.000000048 -0.000000324 -0.000001046 7 7 0.000000043 0.000000246 0.000004496 8 7 -0.000000458 -0.000001564 0.000004873 9 7 0.000000551 0.000003260 0.000004638 10 6 0.000000060 0.000000167 -0.000000580 11 6 -0.000000152 -0.000000517 -0.000002843 12 6 -0.000000481 -0.000001973 0.000001182 13 6 0.000000252 0.000000745 -0.000001386 14 6 0.000000415 0.000001703 -0.000004421 15 6 -0.000000249 -0.000001586 -0.000001999 16 6 -0.000000390 -0.000000986 -0.000002618 17 6 0.000000768 0.000003154 -0.000001441 18 6 -0.000000506 -0.000001879 -0.000000424 19 6 0.000000117 -0.000000359 -0.000003706 20 6 0.000000620 0.000003720 -0.000002325 21 6 -0.000000579 -0.000002827 0.000003315 22 6 -0.000000854 -0.000004296 -0.000000898 23 6 0.000000383 0.000001875 -0.000003047 24 6 -0.000000220 -0.000000795 0.000000651 25 6 -0.000000009 0.000000193 0.000005775 26 6 -0.000000448 -0.000002223 0.000001317 27 6 0.000000348 0.000001717 0.000001091 28 6 -0.000000232 -0.000001190 0.000002350 29 6 0.000000483 0.000002769 0.000002044 30 6 0.000000128 0.000001292 0.000002770 31 6 0.000000639 0.000002449 0.000003668 32 1 -0.000000335 -0.000001888 -0.000003903 33 1 -0.000000454 -0.000002155 0.000002156 34 1 -0.000000769 -0.000003718 0.000000254 35 1 0.000000690 0.000003104 -0.000003399 36 1 0.000000551 0.000002484 -0.000005090 37 1 0.000000329 0.000001220 -0.000006034 38 1 0.000000418 0.000002284 0.000002209 39 1 0.000000974 0.000004500 -0.000000614 40 1 -0.000000279 -0.000001789 -0.000004457 41 1 0.000001190 0.000005578 -0.000002130 42 1 -0.000000945 -0.000004389 0.000002267 43 1 -0.000001204 -0.000005796 -0.000000582 44 1 0.000000244 0.000001548 0.000006997 45 1 -0.000000862 -0.000004152 0.000000973 46 1 0.000000576 0.000002807 0.000000602 47 1 -0.000000501 -0.000002293 0.000002776 48 1 0.000000952 0.000004699 0.000002411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006997 RMS 0.000002395 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 0.000000037 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 65 DE= -1.82D-11 DEPred=-1.66D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00280 0.00486 0.00517 Eigenvalues --- 0.00691 0.00993 0.01312 0.01511 0.01567 Eigenvalues --- 0.01581 0.01803 0.01884 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02250 0.02259 0.02268 0.02284 0.02349 Eigenvalues --- 0.02378 0.02460 0.03096 0.03350 0.03948 Eigenvalues --- 0.04832 0.04994 0.05292 0.05506 0.05636 Eigenvalues --- 0.05682 0.05838 0.05996 0.06381 0.06590 Eigenvalues --- 0.07284 0.08335 0.08405 0.09411 0.12010 Eigenvalues --- 0.14545 0.15738 0.15878 0.15961 0.15999 Eigenvalues --- 0.16001 0.16001 0.16006 0.16008 0.16013 Eigenvalues --- 0.16026 0.16094 0.16156 0.16398 0.17232 Eigenvalues --- 0.18154 0.19142 0.20089 0.21059 0.22024 Eigenvalues --- 0.22438 0.22921 0.23445 0.23842 0.24129 Eigenvalues --- 0.24300 0.24544 0.24742 0.24960 0.24986 Eigenvalues --- 0.25139 0.25705 0.26110 0.26726 0.26936 Eigenvalues --- 0.27858 0.28328 0.29856 0.31526 0.32269 Eigenvalues --- 0.32990 0.33509 0.33866 0.34053 0.34427 Eigenvalues --- 0.34463 0.34520 0.34579 0.34907 0.35362 Eigenvalues --- 0.35375 0.35452 0.35488 0.35506 0.35582 Eigenvalues --- 0.35687 0.35869 0.35985 0.36570 0.36601 Eigenvalues --- 0.37834 0.40946 0.41471 0.42223 0.42329 Eigenvalues --- 0.43239 0.43439 0.45040 0.45532 0.46077 Eigenvalues --- 0.46398 0.46731 0.47070 0.47355 0.47467 Eigenvalues --- 0.48008 0.49063 0.50871 0.51092 0.51310 Eigenvalues --- 0.52460 0.53030 0.54426 0.55461 0.59652 Eigenvalues --- 0.63318 0.64035 1.22674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-9.94274317D-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= 1.01150317D-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 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 0.00000 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-0.00000 -0.00000 0.00200 D103 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D104 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D105 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D106 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D107 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D108 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D111 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D112 -0.00147 -0.00000 0.00000 0.00000 0.00000 -0.00147 D113 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D114 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D120 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.058287D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472899 2.591663 2 9 0 -3.556752 -1.012207 1.734254 3 9 0 -6.955568 -0.992644 -1.493793 4 8 0 -0.810247 0.377283 -1.214069 5 7 0 -2.235620 1.998447 0.849178 6 7 0 1.595689 -1.030317 0.201465 7 7 0 -2.017950 2.782755 -0.241233 8 7 0 -3.912014 3.418885 0.836699 9 7 0 8.778250 0.623468 -1.724932 10 6 0 -1.520869 -0.153327 -0.117485 11 6 0 -0.845205 -1.510787 0.243362 12 6 0 -1.409799 0.829737 1.070456 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756612 -2.417714 -0.979194 15 6 0 0.511450 -1.321221 0.856837 16 6 0 -3.938724 -0.807457 0.446722 17 6 0 -3.444479 -0.186693 -1.787140 18 6 0 2.682266 -0.902063 1.038022 19 6 0 -5.273558 -1.016218 0.142530 20 6 0 -4.773423 -0.384852 -2.146438 21 6 0 -3.372121 2.383634 1.460536 22 6 0 2.406594 -1.104599 2.371479 23 6 0 -5.667466 -0.797249 -1.169840 24 6 0 3.989624 -0.576474 0.465084 25 6 0 -3.052094 3.614793 -0.192048 26 6 0 5.137300 -0.464391 1.265935 27 6 0 4.112198 -0.369040 -0.917646 28 6 0 6.366367 -0.156427 0.710285 29 6 0 5.337374 -0.060804 -1.484607 30 6 0 6.477968 0.048460 -0.674588 31 6 0 7.741156 0.364459 -1.251626 32 1 0 -1.489421 -1.977498 0.997825 33 1 0 -0.366614 1.145280 1.165273 34 1 0 -1.728064 0.376281 2.010276 35 1 0 -0.107645 -1.970308 -1.733201 36 1 0 -1.745554 -2.573575 -1.417950 37 1 0 -0.345411 -3.391303 -0.703504 38 1 0 -1.053968 1.317884 -1.280982 39 1 0 -2.721841 0.130885 -2.531348 40 1 0 -5.976834 -1.334803 0.901660 41 1 0 -5.117814 -0.224571 -3.161368 42 1 0 -3.750059 1.889222 2.345114 43 1 0 3.078933 -1.066118 3.216766 44 1 0 -3.177403 4.395985 -0.928547 45 1 0 5.071039 -0.621847 2.338293 46 1 0 3.225985 -0.453634 -1.537170 47 1 0 7.247358 -0.072890 1.337911 48 1 0 5.422591 0.097773 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414894 0.000000 3 F 8.734406 4.687497 0.000000 4 O 4.509947 4.262227 6.302373 0.000000 5 N 4.898725 3.404818 6.059212 2.986109 0.000000 6 N 2.573896 5.375631 8.717758 3.126276 4.926649 7 N 5.813324 4.546669 6.340554 2.862037 1.360704 8 N 6.981351 4.535019 5.844313 4.803951 2.197292 9 N 9.353522 12.914862 15.818289 9.605252 11.393943 10 C 3.772981 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504116 2.905648 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836820 14 C 3.988998 4.144760 6.381434 2.805361 5.003288 15 C 1.757641 4.173202 7.835164 2.986713 4.308904 16 C 5.198378 1.358515 3.591830 3.734863 3.306906 17 C 6.198210 3.618604 3.614326 2.754207 3.631302 18 C 2.544640 6.278711 9.965246 4.348136 5.712637 19 C 6.517989 2.341159 2.346757 4.868609 4.337813 20 C 7.357734 4.115049 2.357353 4.142092 4.592850 21 C 5.756748 3.411854 5.741812 4.212143 1.346759 22 C 1.711739 5.998007 10.129311 5.039861 5.787612 23 C 7.468802 3.596538 1.342510 4.997404 4.865173 24 C 3.977970 7.664753 11.126887 5.173778 6.747697 25 C 6.934397 5.037306 6.177388 4.068399 2.088864 26 C 4.693328 8.723873 12.415015 6.498627 7.784549 27 C 4.984116 8.139965 11.100282 4.987518 7.001533 28 C 6.068092 10.012450 13.528901 7.449280 8.868875 29 C 6.297498 9.506404 12.328213 6.169146 8.187632 30 C 6.767432 10.374157 13.498700 7.315549 9.058197 31 C 8.187175 11.766622 14.761235 8.551495 10.325665 32 H 2.794236 2.397493 6.087435 3.301325 4.048092 33 H 3.183581 3.893003 7.419951 2.539271 2.078700 34 H 3.145768 2.312615 6.440439 3.352430 2.058442 35 H 4.436957 4.983727 6.921502 2.504862 5.191144 36 H 4.849107 3.956602 5.445121 3.102246 5.126736 37 H 3.967021 4.681396 7.076178 3.831317 5.918878 38 H 5.102782 4.559046 6.341350 0.973965 2.529239 39 H 6.392781 4.494341 4.501476 2.334550 3.892577 40 H 6.936780 2.579550 2.610208 5.839620 5.010987 41 H 8.311510 5.198500 2.597706 4.765431 5.416025 42 H 5.622346 2.971331 5.772144 4.857596 2.131497 43 H 2.445900 6.799490 11.085395 6.069714 6.575828 44 H 7.890268 6.040113 6.605404 4.672784 3.129768 45 H 4.411811 8.657714 12.627812 6.943131 7.903839 46 H 4.921289 7.551142 10.195903 4.133521 6.444881 47 H 6.764165 10.852105 14.511637 8.464057 9.718857 48 H 7.126625 10.012741 12.471293 6.381493 8.593400 6 7 8 9 10 6 N 0.000000 7 N 5.271991 0.000000 8 N 7.108706 2.270259 0.000000 9 N 7.618083 11.109537 13.244587 0.000000 10 C 3.253271 2.980433 4.403264 10.452710 0.000000 11 C 2.488086 4.477128 5.836011 10.051871 1.558663 12 C 3.639767 2.429950 3.608241 10.566602 1.545948 13 C 4.677496 3.326719 4.136431 11.873860 1.529561 14 C 2.975255 5.401892 6.878947 10.035860 2.540488 15 C 1.299888 4.944314 6.483521 8.876222 2.538425 16 C 5.544325 4.129440 4.244379 12.980179 2.567535 17 C 5.483570 3.639016 4.483672 12.249708 2.547379 18 C 1.377290 6.107897 7.886421 6.864559 4.422912 19 C 6.869514 5.017814 4.691035 14.269873 3.859386 20 C 6.818714 4.610442 4.910147 13.595669 3.840489 21 C 6.157877 2.211129 1.323783 12.683725 3.514748 22 C 2.317768 6.443165 7.921002 7.769478 4.746033 23 C 7.395147 5.195931 4.988345 14.526020 4.326239 24 C 2.450795 6.919123 8.862103 5.400645 5.557336 25 C 6.582840 1.328216 1.355050 12.298569 4.068038 26 C 3.741173 8.000820 9.856681 4.835828 6.807483 27 C 2.832404 6.926043 9.045113 4.838266 5.693702 28 C 4.876674 8.935376 10.883195 3.515067 7.930555 29 C 4.216990 7.983271 10.151250 3.516477 6.993789 30 C 5.076207 8.935592 11.027034 2.593290 8.020754 31 C 6.467120 10.104910 12.226487 1.169046 9.345560 32 H 3.324040 4.947183 5.917420 10.936338 2.138342 33 H 3.084279 2.717810 4.224583 9.604900 2.159665 34 H 4.037034 3.308238 3.924838 11.153273 2.202448 35 H 2.743695 5.335433 7.079619 9.256720 2.812323 36 H 4.020951 5.490823 6.759184 11.002988 2.756682 37 H 3.187647 6.413273 7.840378 10.020124 3.494225 38 H 3.838278 2.038673 4.131247 9.866702 1.932921 39 H 5.240011 3.573864 4.855017 11.538848 2.711059 40 H 7.610919 5.825225 5.183169 15.114440 4.721246 41 H 7.551754 5.213479 5.541954 13.995825 4.712569 42 H 6.457240 3.238486 2.154394 13.233515 3.899447 43 H 3.360556 7.262906 8.640215 7.730283 5.754007 44 H 7.314648 2.102199 2.147200 12.561996 4.908988 45 H 4.100115 8.276414 9.963811 5.639505 7.050078 46 H 2.452199 6.297026 8.460655 5.658890 4.963700 47 H 5.843761 9.823153 11.703644 3.494216 8.888558 48 H 4.849093 8.241510 10.472134 3.496450 7.363034 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178976 3.076509 1.394687 3.840834 4.498466 17 C 3.554207 3.652247 1.396527 3.585368 4.891538 18 C 3.666754 4.443555 5.892078 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860582 5.836916 20 C 4.733896 4.810156 2.440669 4.650781 6.150312 21 C 4.799305 2.533271 3.409322 5.987162 5.401160 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174818 6.523877 24 C 4.929267 5.612279 7.043204 5.291772 3.578520 25 C 5.597456 3.470963 4.016395 6.502305 6.177640 26 C 6.158812 6.676637 8.310785 6.602595 4.722288 27 C 5.217986 5.990164 7.112418 5.282628 4.125630 28 C 7.352488 7.846719 9.432077 7.661891 5.971454 29 C 6.581233 7.269509 8.390759 6.553406 5.510041 30 C 7.543392 8.116184 9.476994 7.649441 6.310358 31 C 8.914995 9.452435 10.782007 8.945767 7.717239 32 H 1.096379 2.809303 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176812 2.636239 34 H 2.731749 1.090952 2.896847 4.205598 3.037657 35 H 2.159156 4.170893 3.513943 1.090805 2.740965 36 H 2.167972 4.229353 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730223 38 H 3.220029 2.427790 2.700144 3.759546 3.739743 39 H 3.730397 3.896516 2.129708 3.573047 4.903323 40 H 5.176673 5.056830 3.427832 5.653409 6.488454 41 H 5.612640 5.724445 3.426226 5.347134 7.002659 42 H 4.941214 2.867765 3.712228 6.209786 5.539167 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457745 4.454050 4.810882 7.231133 7.034321 45 H 6.338840 6.761343 8.540903 6.942072 4.844964 46 H 4.567544 5.471495 6.301939 4.475492 3.721918 47 H 8.291874 8.708194 10.399957 8.656252 6.867475 48 H 7.049920 7.769068 8.674547 6.855082 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384881 2.785187 8.006876 0.000000 20 C 2.756773 1.390846 8.123767 2.426547 0.000000 21 C 3.395868 4.142369 6.901443 4.112371 4.757985 22 C 6.637473 7.236831 1.376635 7.997547 8.513651 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931733 7.777553 1.464053 9.279222 9.145915 25 C 4.555264 4.141205 7.402563 5.147146 4.772816 26 C 9.119375 9.112920 2.504135 10.485824 10.482034 27 C 8.177472 7.608721 2.480616 9.467588 8.970197 28 C 10.328998 10.123771 3.773060 11.685437 11.502520 29 C 9.504395 8.787965 3.757789 10.777397 10.137616 30 C 10.511775 9.987394 4.271286 11.827916 11.355524 31 C 11.860749 11.212001 5.695518 13.161790 12.568884 32 H 2.769801 3.845162 4.308265 3.996909 4.817425 33 H 4.133941 4.468126 3.674707 5.458588 5.720900 34 H 2.955157 4.205162 4.693661 4.242412 5.208820 35 H 4.558668 3.784000 4.074853 5.578110 4.945091 36 H 3.377303 2.952940 5.332104 4.160201 3.806468 37 H 4.572874 4.587811 4.289062 5.535651 5.543293 38 H 3.977921 2.869581 4.925991 5.027859 4.181229 39 H 3.351148 1.084854 6.558334 3.869978 2.150147 40 H 2.153823 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165638 8.884544 3.400985 1.083687 42 H 3.303265 4.634472 7.132641 3.951456 5.137385 43 H 7.549010 8.268457 2.220627 8.900423 9.533498 44 H 5.435695 4.670059 8.140787 5.901950 5.185262 45 H 9.208057 9.472202 2.734129 10.582418 10.820462 46 H 7.442720 6.680482 2.669893 8.682173 8.022872 47 H 11.245543 11.139761 4.649465 12.613173 12.519472 48 H 9.872266 8.904767 4.627747 11.087071 10.215588 21 22 23 24 25 21 C 0.000000 22 C 6.811103 0.000000 23 C 4.722870 8.821896 0.000000 24 C 7.996777 2.533622 9.796994 0.000000 25 C 2.085474 7.657781 5.221336 8.220969 0.000000 26 C 8.975486 3.014771 11.080918 1.403953 9.264536 27 C 8.321538 3.777363 9.792282 1.403565 8.229490 28 C 10.092221 4.397544 12.196665 2.425999 10.185465 29 C 9.513382 4.954632 11.033944 2.425622 9.250076 30 C 10.345822 5.213842 12.184911 2.807357 10.186936 31 C 11.616273 6.613816 13.459100 4.231600 11.321732 32 H 4.772644 4.222299 4.852610 5.680370 5.927180 33 H 3.264011 3.769293 6.109435 4.736192 3.892636 34 H 2.652282 4.406685 5.197037 5.998943 4.134155 35 H 6.309799 4.890731 5.710083 4.854157 6.499099 36 H 5.958634 5.810163 4.312573 6.358183 6.442498 37 H 6.869784 4.717846 5.938926 5.299188 7.528153 38 H 3.745073 5.584298 5.076465 5.663494 3.233276 39 H 4.629566 7.201734 3.375180 7.383950 4.209395 40 H 4.574237 8.514414 2.162356 10.004796 5.852247 41 H 5.586786 9.381022 2.143889 9.809201 5.274920 42 H 1.081554 6.846024 4.821667 8.337677 3.146735 43 H 7.523379 1.080755 9.788467 2.939534 8.433293 44 H 3.129727 8.504564 5.764401 8.833676 1.080923 45 H 9.005016 2.708027 11.298373 2.163430 9.504579 46 H 7.782759 4.046318 8.907664 2.146451 7.601035 47 H 10.900590 5.056251 13.175970 3.410023 11.046198 48 H 9.934460 5.899852 11.211958 3.409771 9.474778 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735350 5.166379 6.872735 6.404060 7.171918 34 H 6.956579 6.575476 8.215446 7.894661 8.640308 35 H 6.226720 4.586531 7.153574 5.775486 6.968959 36 H 7.682810 6.278816 8.727843 7.515739 8.663369 37 H 6.519634 5.389825 7.583613 6.632978 7.641421 38 H 6.927849 5.446742 7.823049 6.541521 7.662194 39 H 8.748703 7.039747 9.653302 8.129167 9.385672 40 H 11.154115 10.297142 12.400798 11.633085 12.630126 41 H 11.172551 9.499910 12.119437 10.590057 11.862580 42 H 9.256850 8.806840 10.449852 10.052403 10.822178 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877919 8.708838 10.700176 9.626713 10.592057 45 H 1.085879 3.403590 2.131877 3.873018 3.392081 46 H 3.392733 1.084591 3.873161 2.148265 3.401697 47 H 2.147277 3.873561 1.084914 3.408048 2.157971 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496294 3.322721 0.000000 34 H 10.015301 2.573379 1.777340 0.000000 35 H 8.202849 3.060696 4.263227 4.705938 0.000000 36 H 9.932641 2.501377 4.733328 4.522686 1.773713 37 H 8.933015 2.490406 4.906461 4.844690 1.770885 38 H 8.846699 4.030152 2.546843 3.489040 3.451411 39 H 10.543554 4.291759 4.499010 4.655551 3.447618 40 H 13.989545 4.534224 6.139615 4.712630 6.464808 41 H 13.013346 5.791103 6.570405 6.212675 5.494457 42 H 12.137111 4.677306 3.659669 2.547463 6.692967 43 H 6.614332 5.159861 4.579378 5.161720 5.956006 44 H 11.643561 6.868877 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836675 6.879800 6.724148 46 H 4.597562 5.566275 4.771424 6.149450 3.667672 47 H 2.672230 8.948435 7.712737 9.011772 8.193168 48 H 2.672943 8.043782 6.960580 8.488085 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954808 4.797080 0.000000 39 H 3.083325 4.625390 2.398788 0.000000 40 H 4.981855 6.206341 6.002940 4.952652 0.000000 41 H 4.464243 6.232585 4.736018 2.502791 4.298688 42 H 6.172135 6.983526 4.554548 5.284776 4.175694 43 H 6.857747 5.700977 6.556987 8.253642 9.350873 44 H 7.131934 8.289311 3.756047 4.579038 6.635390 45 H 8.023997 6.801496 7.374104 9.220031 11.163678 46 H 5.405975 4.698912 4.639171 6.058604 9.561184 47 H 9.732454 8.534014 8.815036 10.695682 13.291426 48 H 7.733718 6.990714 6.712422 8.144532 11.997706 41 42 43 44 45 41 H 0.000000 42 H 6.054768 0.000000 43 H 10.419955 7.491925 0.000000 44 H 5.486368 4.162769 9.282237 0.000000 45 H 11.585198 9.171547 2.222065 10.192530 0.000000 46 H 8.503498 8.320234 4.795484 8.055595 4.295547 47 H 13.159180 11.216395 4.678927 11.566474 2.457333 48 H 10.562775 10.552444 6.336886 9.750826 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933912 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925024276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1592 1003. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000957 -0.000004741 -0.000002197 2 9 -0.000000621 -0.000003273 -0.000002913 3 9 0.000000547 0.000002502 -0.000004162 4 8 0.000000469 0.000002123 0.000000631 5 7 -0.000000334 -0.000001652 0.000003051 6 7 -0.000000156 -0.000000407 -0.000001011 7 7 -0.000000024 0.000000407 0.000004583 8 7 -0.000000339 -0.000001634 0.000004944 9 7 0.000000647 0.000003285 0.000004596 10 6 0.000000017 0.000000123 -0.000000653 11 6 -0.000000035 -0.000000485 -0.000002803 12 6 -0.000000410 -0.000002010 0.000001206 13 6 0.000000141 0.000000752 -0.000001644 14 6 0.000000415 0.000001722 -0.000004434 15 6 -0.000000329 -0.000001567 -0.000002033 16 6 -0.000000085 -0.000000930 -0.000002727 17 6 0.000000630 0.000003099 -0.000001386 18 6 -0.000000332 -0.000001856 -0.000000447 19 6 -0.000000059 -0.000000424 -0.000003550 20 6 0.000000859 0.000003747 -0.000002245 21 6 -0.000000618 -0.000002775 0.000003297 22 6 -0.000000882 -0.000004259 -0.000000843 23 6 0.000000417 0.000001962 -0.000003395 24 6 -0.000000125 -0.000000782 0.000000654 25 6 -0.000000072 0.000000273 0.000005524 26 6 -0.000000409 -0.000002196 0.000001274 27 6 0.000000387 0.000001723 0.000001032 28 6 -0.000000264 -0.000001153 0.000002156 29 6 0.000000667 0.000002770 0.000002177 30 6 0.000000295 0.000001343 0.000002687 31 6 0.000000185 0.000002325 0.000003875 32 1 -0.000000329 -0.000001864 -0.000003916 33 1 -0.000000491 -0.000002161 0.000002161 34 1 -0.000000759 -0.000003718 0.000000261 35 1 0.000000665 0.000003081 -0.000003373 36 1 0.000000587 0.000002490 -0.000005076 37 1 0.000000322 0.000001228 -0.000006046 38 1 0.000000443 0.000002237 0.000002219 39 1 0.000000889 0.000004461 -0.000000520 40 1 -0.000000343 -0.000001815 -0.000004392 41 1 0.000001172 0.000005560 -0.000002066 42 1 -0.000000914 -0.000004348 0.000002238 43 1 -0.000001155 -0.000005783 -0.000000543 44 1 0.000000234 0.000001581 0.000006989 45 1 -0.000000878 -0.000004164 0.000000991 46 1 0.000000558 0.000002812 0.000000605 47 1 -0.000000542 -0.000002308 0.000002774 48 1 0.000000918 0.000004698 0.000002447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006989 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000031 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 66 Trust test= 0.00D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 0 Eigenvalues --- 0.00102 0.00260 0.00282 0.00486 0.00518 Eigenvalues --- 0.00691 0.00993 0.01313 0.01510 0.01567 Eigenvalues --- 0.01582 0.01803 0.01884 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02250 0.02259 0.02268 0.02284 0.02348 Eigenvalues --- 0.02378 0.02460 0.03099 0.03349 0.03947 Eigenvalues --- 0.04830 0.04993 0.05292 0.05506 0.05636 Eigenvalues --- 0.05682 0.05836 0.05998 0.06367 0.06590 Eigenvalues --- 0.07277 0.08333 0.08405 0.09411 0.12009 Eigenvalues --- 0.14548 0.15739 0.15876 0.15961 0.15999 Eigenvalues --- 0.16001 0.16001 0.16006 0.16008 0.16013 Eigenvalues --- 0.16026 0.16095 0.16154 0.16392 0.17233 Eigenvalues --- 0.18142 0.19137 0.20109 0.21050 0.22022 Eigenvalues --- 0.22439 0.22912 0.23447 0.23843 0.24120 Eigenvalues --- 0.24292 0.24546 0.24744 0.24957 0.24985 Eigenvalues --- 0.25141 0.25703 0.26110 0.26737 0.26904 Eigenvalues --- 0.27861 0.28321 0.29855 0.31521 0.32273 Eigenvalues --- 0.32984 0.33511 0.33849 0.34052 0.34426 Eigenvalues --- 0.34460 0.34519 0.34578 0.34907 0.35363 Eigenvalues --- 0.35375 0.35453 0.35487 0.35504 0.35584 Eigenvalues --- 0.35685 0.35868 0.35986 0.36562 0.36604 Eigenvalues --- 0.37827 0.40942 0.41477 0.42185 0.42328 Eigenvalues --- 0.43246 0.43447 0.45050 0.45544 0.46078 Eigenvalues --- 0.46436 0.46730 0.47072 0.47349 0.47466 Eigenvalues --- 0.48017 0.49073 0.50848 0.51090 0.51281 Eigenvalues --- 0.52464 0.53031 0.54417 0.55472 0.59658 Eigenvalues --- 0.63316 0.64045 1.22662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-7.34676612D-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= 1.01912091D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 -0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 -0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 -0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 -0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 -0.00000 0.00000 0.00000 0.00000 1.86573 A3 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A4 1.91125 -0.00000 0.00000 -0.00000 -0.00000 1.91125 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95266 0.00000 0.00000 0.00000 0.00000 1.95266 A7 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A8 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A9 1.86424 -0.00000 0.00000 -0.00000 -0.00000 1.86424 A10 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A11 1.93393 0.00000 0.00000 0.00000 0.00000 1.93393 A12 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91332 -0.00000 0.00000 0.00000 0.00000 1.91332 A14 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A15 1.93646 0.00000 0.00000 -0.00000 -0.00000 1.93646 A16 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A17 1.84973 0.00000 0.00000 0.00000 0.00000 1.84973 A18 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A19 1.90995 0.00000 0.00000 0.00000 0.00000 1.90995 A20 1.87927 0.00000 0.00000 0.00000 0.00000 1.87927 A21 1.93353 0.00000 0.00000 0.00000 0.00000 1.93353 A22 1.90104 -0.00000 0.00000 -0.00000 -0.00000 1.90104 A23 1.87626 -0.00000 0.00000 0.00000 0.00000 1.87626 A24 1.89497 -0.00000 0.00000 -0.00000 -0.00000 1.89497 A25 1.95703 -0.00000 0.00000 -0.00000 -0.00000 1.95703 A26 1.90013 0.00000 0.00000 -0.00000 -0.00000 1.90013 A27 2.14224 -0.00000 0.00000 -0.00000 -0.00000 2.14224 A28 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A29 2.02935 -0.00000 0.00000 -0.00000 -0.00000 2.02935 A30 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A31 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A32 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A33 1.89578 -0.00000 0.00000 -0.00000 -0.00000 1.89578 A34 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A35 1.89107 -0.00000 0.00000 -0.00000 -0.00000 1.89107 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11174 0.00000 0.00000 0.00000 0.00000 2.11174 A38 2.18477 -0.00000 0.00000 -0.00000 -0.00000 2.18477 A39 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A40 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A41 2.16077 -0.00000 0.00000 0.00000 0.00000 2.16077 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 A44 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A47 2.20260 0.00000 0.00000 0.00000 0.00000 2.20260 A48 2.04606 -0.00000 0.00000 -0.00000 -0.00000 2.04606 A49 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A50 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12295 -0.00000 0.00000 0.00000 0.00000 2.12295 A53 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A54 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A55 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A56 2.21480 -0.00000 0.00000 -0.00000 -0.00000 2.21480 A57 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A58 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A59 2.24950 -0.00000 0.00000 -0.00000 -0.00000 2.24950 A60 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12292 0.00000 0.00000 -0.00000 -0.00000 2.12292 A64 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A65 2.07005 -0.00000 0.00000 0.00000 0.00000 2.07005 A66 2.01711 -0.00000 0.00000 -0.00000 -0.00000 2.01711 A67 2.11502 0.00000 0.00000 0.00000 0.00000 2.11502 A68 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A69 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A70 2.09655 -0.00000 0.00000 -0.00000 -0.00000 2.09655 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.11008 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A73 2.07127 0.00000 0.00000 -0.00000 -0.00000 2.07127 A74 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A75 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A78 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A79 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A80 2.08752 0.00000 0.00000 0.00000 0.00000 2.08752 A81 2.08666 0.00000 0.00000 0.00000 0.00000 2.08666 A82 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A83 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A84 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D2 -3.12644 0.00000 0.00000 0.00000 0.00000 -3.12644 D3 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D4 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D5 -2.86609 -0.00000 0.00000 0.00000 0.00000 -2.86609 D6 -0.79098 -0.00000 0.00000 0.00000 0.00000 -0.79097 D7 1.33402 0.00000 0.00000 0.00000 0.00000 1.33403 D8 3.00406 -0.00000 0.00000 -0.00000 -0.00000 3.00406 D9 0.01699 -0.00000 0.00000 -0.00000 -0.00000 0.01699 D10 -1.03561 0.00000 0.00000 0.00000 0.00000 -1.03561 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0.00000 0.00000 0.00200 D103 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D104 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D105 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D106 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D107 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D108 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D109 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D111 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D112 -0.00147 0.00000 0.00000 -0.00000 -0.00000 -0.00147 D113 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D114 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D117 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D120 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.865181D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472900 2.591665 2 9 0 -3.556753 -1.012211 1.734253 3 9 0 -6.955567 -0.992645 -1.493797 4 8 0 -0.810246 0.377281 -1.214067 5 7 0 -2.235619 1.998448 0.849178 6 7 0 1.595688 -1.030318 0.201466 7 7 0 -2.017945 2.782756 -0.241232 8 7 0 -3.912009 3.418889 0.836695 9 7 0 8.778246 0.623473 -1.724934 10 6 0 -1.520870 -0.153328 -0.117483 11 6 0 -0.845206 -1.510789 0.243365 12 6 0 -1.409800 0.829736 1.070458 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756613 -2.417716 -0.979190 15 6 0 0.511450 -1.321222 0.856839 16 6 0 -3.938724 -0.807459 0.446721 17 6 0 -3.444478 -0.186693 -1.787140 18 6 0 2.682265 -0.902063 1.038022 19 6 0 -5.273558 -1.016221 0.142528 20 6 0 -4.773422 -0.384852 -2.146439 21 6 0 -3.372119 2.383637 1.460534 22 6 0 2.406595 -1.104599 2.371480 23 6 0 -5.667465 -0.797250 -1.169842 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052088 3.614795 -0.192050 26 6 0 5.137300 -0.464394 1.265933 27 6 0 4.112195 -0.369036 -0.917646 28 6 0 6.366366 -0.156429 0.710282 29 6 0 5.337371 -0.060798 -1.484608 30 6 0 6.477966 0.048462 -0.674589 31 6 0 7.741152 0.364463 -1.251628 32 1 0 -1.489421 -1.977498 0.997829 33 1 0 -0.366615 1.145277 1.165276 34 1 0 -1.728068 0.376281 2.010277 35 1 0 -0.107646 -1.970312 -1.733198 36 1 0 -1.745555 -2.573577 -1.417946 37 1 0 -0.345413 -3.391306 -0.703499 38 1 0 -1.053964 1.317882 -1.280980 39 1 0 -2.721839 0.130885 -2.531347 40 1 0 -5.976835 -1.334806 0.901656 41 1 0 -5.117812 -0.224570 -3.161369 42 1 0 -3.750060 1.889226 2.345111 43 1 0 3.078934 -1.066116 3.216767 44 1 0 -3.177393 4.395988 -0.928549 45 1 0 5.071040 -0.621854 2.338291 46 1 0 3.225982 -0.453627 -1.537169 47 1 0 7.247359 -0.072895 1.337908 48 1 0 5.422586 0.097782 -2.554607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414897 0.000000 3 F 8.734409 4.687497 0.000000 4 O 4.509946 4.262227 6.302374 0.000000 5 N 4.898727 3.404823 6.059214 2.986109 0.000000 6 N 2.573896 5.375631 8.717757 3.126273 4.926648 7 N 5.813324 4.546674 6.340558 2.862037 1.360704 8 N 6.981354 4.535026 5.844319 4.803951 2.197293 9 N 9.353522 12.914861 15.818284 9.605247 11.393938 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134297 6.373595 2.385401 3.822957 12 C 3.504117 2.905650 6.375892 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420969 2.836822 14 C 3.988997 4.144756 6.381432 2.805361 5.003288 15 C 1.757641 4.173203 7.835164 2.986711 4.308904 16 C 5.198380 1.358515 3.591830 3.734863 3.306910 17 C 6.198211 3.618604 3.614326 2.754208 3.631302 18 C 2.544640 6.278712 9.965246 4.348133 5.712636 19 C 6.517991 2.341159 2.346757 4.868609 4.337817 20 C 7.357736 4.115049 2.357353 4.142092 4.592851 21 C 5.756751 3.411861 5.741816 4.212143 1.346759 22 C 1.711739 5.998009 10.129312 5.039858 5.787611 23 C 7.468804 3.596538 1.342510 4.997405 4.865175 24 C 3.977970 7.664754 11.126886 5.173774 6.747695 25 C 6.934398 5.037312 6.177394 4.068399 2.088865 26 C 4.693328 8.723875 12.415015 6.498624 7.784549 27 C 4.984116 8.139964 11.100279 4.987512 7.001527 28 C 6.068092 10.012451 13.528900 7.449277 8.868874 29 C 6.297498 9.506403 12.328209 6.169140 8.187626 30 C 6.767432 10.374157 13.498697 7.315544 9.058193 31 C 8.187175 11.766622 14.761231 8.551490 10.325660 32 H 2.794237 2.397491 6.087437 3.301325 4.048092 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145772 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983725 6.921500 2.504862 5.191145 36 H 4.849107 3.956598 5.445119 3.102247 5.126736 37 H 3.967021 4.681392 7.076176 3.831317 5.918878 38 H 5.102781 4.559048 6.341352 0.973965 2.529238 39 H 6.392782 4.494340 4.501476 2.334551 3.892576 40 H 6.936783 2.579551 2.610208 5.839621 5.010991 41 H 8.311512 5.198500 2.597706 4.765432 5.416026 42 H 5.622351 2.971339 5.772147 4.857596 2.131497 43 H 2.445901 6.799492 11.085397 6.069711 6.575827 44 H 7.890268 6.040119 6.605412 4.672784 3.129768 45 H 4.411811 8.657717 12.627813 6.943129 7.903841 46 H 4.921289 7.551139 10.195899 4.133513 6.444873 47 H 6.764165 10.852107 14.511636 8.464054 9.718857 48 H 7.126625 10.012739 12.471288 6.381486 8.593392 6 7 8 9 10 6 N 0.000000 7 N 5.271988 0.000000 8 N 7.108705 2.270258 0.000000 9 N 7.618083 11.109528 13.244579 0.000000 10 C 3.253270 2.980434 4.403265 10.452708 0.000000 11 C 2.488086 4.477128 5.836013 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566600 1.545948 13 C 4.677495 3.326722 4.136434 11.873857 1.529561 14 C 2.975255 5.401893 6.878948 10.035861 2.540488 15 C 1.299888 4.944313 6.483521 8.876221 2.538425 16 C 5.544324 4.129445 4.244386 12.980177 2.567535 17 C 5.483569 3.639018 4.483673 12.249703 2.547379 18 C 1.377290 6.107893 7.886420 6.864559 4.422911 19 C 6.869513 5.017819 4.691042 14.269871 3.859386 20 C 6.818712 4.610445 4.910149 13.595664 3.840489 21 C 6.157877 2.211129 1.323783 12.683720 3.514748 22 C 2.317768 6.443162 7.921001 7.769477 4.746033 23 C 7.395147 5.195936 4.988350 14.526016 4.326239 24 C 2.450795 6.919117 8.862100 5.400644 5.557334 25 C 6.582837 1.328216 1.355050 12.298558 4.068039 26 C 3.741173 8.000817 9.856680 4.835828 6.807483 27 C 2.832405 6.926034 9.045106 4.838266 5.693699 28 C 4.876674 8.935371 10.883192 3.515066 7.930554 29 C 4.216990 7.983261 10.151241 3.516476 6.993787 30 C 5.076207 8.935584 11.027028 2.593289 8.020751 31 C 6.467119 10.104901 12.226479 1.169046 9.345557 32 H 3.324040 4.947184 5.917423 10.936337 2.138342 33 H 3.084279 2.717811 4.224583 9.604898 2.159665 34 H 4.037036 3.308239 3.924839 11.153274 2.202448 35 H 2.743694 5.335434 7.079620 9.256720 2.812323 36 H 4.020951 5.490825 6.759185 11.002989 2.756681 37 H 3.187648 6.413274 7.840380 10.020126 3.494225 38 H 3.838274 2.038673 4.131246 9.866694 1.932921 39 H 5.240009 3.573864 4.855016 11.538843 2.711059 40 H 7.610918 5.825231 5.183178 15.114438 4.721246 41 H 7.551753 5.213481 5.541956 13.995819 4.712570 42 H 6.457242 3.238486 2.154394 13.233512 3.899448 43 H 3.360556 7.262902 8.640214 7.730283 5.754007 44 H 7.314645 2.102199 2.147200 12.561983 4.908989 45 H 4.100114 8.276414 9.963813 5.639504 7.050079 46 H 2.452199 6.297014 8.460645 5.658890 4.963696 47 H 5.843761 9.823150 11.703643 3.494216 8.888558 48 H 4.849093 8.241498 10.472123 3.496449 7.363030 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054448 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076510 1.394687 3.840831 4.498466 17 C 3.554208 3.652247 1.396527 3.585368 4.891538 18 C 3.666754 4.443555 5.892077 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860580 5.836916 20 C 4.733896 4.810156 2.440669 4.650780 6.150312 21 C 4.799306 2.533271 3.409325 5.987163 5.401161 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075478 5.078753 2.796743 5.174817 6.523877 24 C 4.929267 5.612279 7.043203 5.291772 3.578521 25 C 5.597457 3.470963 4.016399 6.502306 6.177640 26 C 6.158812 6.676639 8.310785 6.602595 4.722288 27 C 5.217986 5.990162 7.112415 5.282629 4.125630 28 C 7.352488 7.846720 9.432076 7.661891 5.971454 29 C 6.581232 7.269506 8.390756 6.553408 5.510041 30 C 7.543391 8.116183 9.476992 7.649441 6.310358 31 C 8.914994 9.452433 10.782004 8.945768 7.717238 32 H 1.096379 2.809302 2.637340 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896846 4.205598 3.037659 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730223 38 H 3.220029 2.427790 2.700145 3.759547 3.739741 39 H 3.730398 3.896516 2.129708 3.573048 4.903323 40 H 5.176672 5.056831 3.427832 5.653406 6.488454 41 H 5.612640 5.724445 3.426226 5.347135 7.002659 42 H 4.941216 2.867765 3.712230 6.209788 5.539170 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810886 7.231134 7.034320 45 H 6.338840 6.761347 8.540904 6.942071 4.844964 46 H 4.567544 5.471490 6.301934 4.475494 3.721918 47 H 8.291873 8.708195 10.399956 8.656252 6.867475 48 H 7.049920 7.769064 8.674542 6.855084 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395873 4.142369 6.901443 4.112377 4.757986 22 C 6.637474 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777551 1.464053 9.279221 9.145913 25 C 4.555270 4.141207 7.402560 5.147152 4.772819 26 C 9.119376 9.112919 2.504135 10.485825 10.482033 27 C 8.177470 7.608717 2.480616 9.467586 8.970193 28 C 10.328998 10.123769 3.773060 11.685437 11.502517 29 C 9.504392 8.787960 3.757789 10.777394 10.137611 30 C 10.511773 9.987390 4.271285 11.827914 11.355520 31 C 11.860747 11.211997 5.695518 13.161788 12.568879 32 H 2.769801 3.845164 4.308265 3.996910 4.817427 33 H 4.133941 4.468126 3.674706 5.458588 5.720900 34 H 2.955156 4.205161 4.693664 4.242411 5.208818 35 H 4.558666 3.783999 4.074852 5.578107 4.945090 36 H 3.377299 2.952941 5.332104 4.160198 3.806468 37 H 4.572871 4.587812 4.289063 5.535648 5.543293 38 H 3.977922 2.869582 4.925986 5.027861 4.181230 39 H 3.351148 1.084854 6.558332 3.869978 2.150147 40 H 2.153823 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303270 4.634472 7.132642 3.951461 5.137385 43 H 7.549012 8.268457 2.220627 8.900425 9.533498 44 H 5.435702 4.670062 8.140783 5.901958 5.185267 45 H 9.208059 9.472201 2.734129 10.582420 10.820462 46 H 7.442716 6.680477 2.669893 8.682170 8.022867 47 H 11.245543 11.139760 4.649465 12.613174 12.519471 48 H 9.872263 8.904761 4.627747 11.087067 10.215582 21 22 23 24 25 21 C 0.000000 22 C 6.811105 0.000000 23 C 4.722873 8.821897 0.000000 24 C 7.996776 2.533622 9.796993 0.000000 25 C 2.085475 7.657779 5.221342 8.220964 0.000000 26 C 8.975487 3.014771 11.080918 1.403953 9.264533 27 C 8.321532 3.777363 9.792279 1.403565 8.229480 28 C 10.092220 4.397544 12.196664 2.425998 10.185460 29 C 9.513377 4.954632 11.033941 2.425622 9.250065 30 C 10.345819 5.213842 12.184908 2.807356 10.186928 31 C 11.616268 6.613815 13.459097 4.231599 11.321722 32 H 4.772646 4.222299 4.852611 5.680371 5.927181 33 H 3.264011 3.769292 6.109436 4.736191 3.892636 34 H 2.652282 4.406689 5.197036 5.998946 4.134156 35 H 6.309800 4.890730 5.710081 4.854157 6.499099 36 H 5.958635 5.810163 4.312571 6.358183 6.442500 37 H 6.869785 4.717846 5.938925 5.299189 7.528155 38 H 3.745073 5.584294 5.076467 5.663488 3.233276 39 H 4.629565 7.201733 3.375180 7.383947 4.209394 40 H 4.574244 8.514416 2.162356 10.004796 5.852255 41 H 5.586786 9.381021 2.143889 9.809198 5.274922 42 H 1.081554 6.846027 4.821669 8.337678 3.146735 43 H 7.523379 1.080755 9.788469 2.939534 8.433291 44 H 3.129727 8.504561 5.764407 8.833669 1.080923 45 H 9.005019 2.708028 11.298374 2.163430 9.504579 46 H 7.782751 4.046318 8.907659 2.146451 7.601023 47 H 10.900591 5.056251 13.175969 3.410023 11.046195 48 H 9.934452 5.899852 11.211953 3.409771 9.474764 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403219 0.000000 31 C 3.715531 3.717377 2.451624 2.452201 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735351 5.166376 6.872735 6.404057 7.171917 34 H 6.956583 6.575477 8.215450 7.894661 8.640310 35 H 6.226720 4.586532 7.153573 5.775487 6.968959 36 H 7.682809 6.278817 8.727842 7.515740 8.663369 37 H 6.519634 5.389828 7.583613 6.632982 7.641423 38 H 6.927844 5.446734 7.823044 6.541513 7.662187 39 H 8.748700 7.039742 9.653299 8.129161 9.385667 40 H 11.154116 10.297140 12.400799 11.633082 12.630125 41 H 11.172549 9.499905 12.119434 10.590052 11.862575 42 H 9.256853 8.806837 10.449854 10.052400 10.822177 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877914 8.708827 10.700169 9.626700 10.592046 45 H 1.085880 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148182 3.408057 1.085039 2.156554 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496292 3.322719 0.000000 34 H 10.015303 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501377 4.733328 4.522685 1.773713 37 H 8.933017 2.490406 4.906461 4.844690 1.770885 38 H 8.846691 4.030152 2.546843 3.489039 3.451411 39 H 10.543549 4.291761 4.499010 4.655550 3.447619 40 H 13.989544 4.534224 6.139616 4.712630 6.464805 41 H 13.013341 5.791106 6.570405 6.212673 5.494456 42 H 12.137108 4.677309 3.659668 2.547464 6.692968 43 H 6.614332 5.159862 4.579376 5.161724 5.956006 44 H 11.643548 6.868879 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836678 6.879806 6.724147 46 H 4.597561 5.566275 4.771420 6.149448 3.667675 47 H 2.672229 8.948435 7.712738 9.011776 8.193166 48 H 2.672943 8.043783 6.960577 8.488084 5.961141 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083327 4.625392 2.398788 0.000000 40 H 4.981851 6.206338 6.002942 4.952652 0.000000 41 H 4.464244 6.232586 4.736020 2.502791 4.298688 42 H 6.172136 6.983528 4.554547 5.284775 4.175700 43 H 6.857747 5.700978 6.556982 8.253641 9.350876 44 H 7.131936 8.289312 3.756047 4.579038 6.635399 45 H 8.023996 6.801494 7.374102 9.220030 11.163681 46 H 5.405977 4.698917 4.639161 6.058598 9.561181 47 H 9.732453 8.534013 8.815032 10.695679 13.291427 48 H 7.733719 6.990719 6.712412 8.144526 11.997703 41 42 43 44 45 41 H 0.000000 42 H 6.054768 0.000000 43 H 10.419955 7.491928 0.000000 44 H 5.486371 4.162770 9.282233 0.000000 45 H 11.585198 9.171553 2.222066 10.192528 0.000000 46 H 8.503493 8.320229 4.795484 8.055581 4.295547 47 H 13.159177 11.216398 4.678927 11.566468 2.457333 48 H 10.562768 10.552438 6.336886 9.750810 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933908 0.0607892 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2924125786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1603 1001. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2257 2145. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000945 -0.000004685 -0.000002184 2 9 -0.000000632 -0.000003261 -0.000002849 3 9 0.000000516 0.000002494 -0.000004152 4 8 0.000000370 0.000002169 0.000000598 5 7 -0.000000455 -0.000001564 0.000002997 6 7 -0.000000052 -0.000000354 -0.000001059 7 7 0.000000087 0.000000307 0.000004385 8 7 -0.000000431 -0.000001713 0.000005003 9 7 0.000000662 0.000003284 0.000004589 10 6 0.000000024 0.000000122 -0.000000616 11 6 -0.000000043 -0.000000511 -0.000002806 12 6 -0.000000397 -0.000002034 0.000001196 13 6 0.000000178 0.000000829 -0.000001759 14 6 0.000000390 0.000001716 -0.000004439 15 6 -0.000000334 -0.000001597 -0.000001945 16 6 0.000000015 -0.000000886 -0.000002709 17 6 0.000000597 0.000003095 -0.000001351 18 6 -0.000000305 -0.000001836 -0.000000408 19 6 -0.000000164 -0.000000459 -0.000003511 20 6 0.000000913 0.000003749 -0.000002198 21 6 -0.000000641 -0.000002713 0.000003271 22 6 -0.000000860 -0.000004292 -0.000000901 23 6 0.000000503 0.000002002 -0.000003507 24 6 -0.000000162 -0.000000792 0.000000679 25 6 0.000000028 0.000000211 0.000005719 26 6 -0.000000560 -0.000002232 0.000001274 27 6 0.000000289 0.000001690 0.000001164 28 6 -0.000000299 -0.000001204 0.000002407 29 6 0.000000467 0.000002760 0.000002030 30 6 0.000000238 0.000001320 0.000002727 31 6 0.000000521 0.000002422 0.000003719 32 1 -0.000000334 -0.000001884 -0.000003915 33 1 -0.000000466 -0.000002146 0.000002158 34 1 -0.000000775 -0.000003705 0.000000258 35 1 0.000000673 0.000003087 -0.000003380 36 1 0.000000585 0.000002481 -0.000005080 37 1 0.000000327 0.000001226 -0.000006041 38 1 0.000000439 0.000002243 0.000002213 39 1 0.000000895 0.000004464 -0.000000521 40 1 -0.000000344 -0.000001820 -0.000004375 41 1 0.000001169 0.000005554 -0.000002049 42 1 -0.000000919 -0.000004371 0.000002226 43 1 -0.000001191 -0.000005796 -0.000000571 44 1 0.000000241 0.000001555 0.000006993 45 1 -0.000000856 -0.000004150 0.000000958 46 1 0.000000576 0.000002813 0.000000590 47 1 -0.000000479 -0.000002293 0.000002791 48 1 0.000000945 0.000004706 0.000002380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006993 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000031 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 67 Trust test= 0.00D+00 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -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= 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00281 0.00486 0.00517 Eigenvalues --- 0.00691 0.00993 0.01312 0.01511 0.01567 Eigenvalues --- 0.01581 0.01803 0.01884 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02250 0.02259 0.02268 0.02285 0.02348 Eigenvalues --- 0.02378 0.02460 0.03097 0.03351 0.03948 Eigenvalues --- 0.04832 0.04995 0.05294 0.05507 0.05636 Eigenvalues --- 0.05682 0.05836 0.05997 0.06380 0.06591 Eigenvalues --- 0.07284 0.08333 0.08405 0.09411 0.12006 Eigenvalues --- 0.14549 0.15743 0.15875 0.15960 0.15999 Eigenvalues --- 0.16001 0.16001 0.16006 0.16008 0.16013 Eigenvalues --- 0.16026 0.16094 0.16153 0.16399 0.17232 Eigenvalues --- 0.18159 0.19143 0.20085 0.21058 0.22024 Eigenvalues --- 0.22436 0.22921 0.23449 0.23845 0.24126 Eigenvalues --- 0.24294 0.24548 0.24746 0.24961 0.24980 Eigenvalues --- 0.25137 0.25716 0.26110 0.26750 0.26933 Eigenvalues --- 0.27862 0.28329 0.29857 0.31526 0.32277 Eigenvalues --- 0.33008 0.33507 0.33850 0.34052 0.34425 Eigenvalues --- 0.34458 0.34519 0.34577 0.34909 0.35361 Eigenvalues --- 0.35374 0.35452 0.35486 0.35512 0.35584 Eigenvalues --- 0.35683 0.35866 0.35988 0.36554 0.36609 Eigenvalues --- 0.37835 0.40948 0.41476 0.42177 0.42326 Eigenvalues --- 0.43309 0.43422 0.45031 0.45540 0.46086 Eigenvalues --- 0.46455 0.46732 0.47066 0.47368 0.47458 Eigenvalues --- 0.48018 0.49084 0.50852 0.51110 0.51307 Eigenvalues --- 0.52461 0.53033 0.54427 0.55479 0.59675 Eigenvalues --- 0.63307 0.64036 1.22643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-7.22990524D-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= 1.01107848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 -0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.786853D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472898 2.591664 2 9 0 -3.556752 -1.012208 1.734254 3 9 0 -6.955567 -0.992644 -1.493795 4 8 0 -0.810247 0.377284 -1.214068 5 7 0 -2.235621 1.998447 0.849179 6 7 0 1.595689 -1.030317 0.201465 7 7 0 -2.017951 2.782756 -0.241232 8 7 0 -3.912015 3.418884 0.836699 9 7 0 8.778250 0.623467 -1.724933 10 6 0 -1.520869 -0.153327 -0.117484 11 6 0 -0.845205 -1.510787 0.243363 12 6 0 -1.409799 0.829737 1.070457 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756612 -2.417714 -0.979193 15 6 0 0.511451 -1.321221 0.856837 16 6 0 -3.938724 -0.807457 0.446722 17 6 0 -3.444479 -0.186693 -1.787140 18 6 0 2.682266 -0.902062 1.038022 19 6 0 -5.273558 -1.016219 0.142529 20 6 0 -4.773422 -0.384852 -2.146438 21 6 0 -3.372122 2.383633 1.460537 22 6 0 2.406595 -1.104598 2.371479 23 6 0 -5.667465 -0.797248 -1.169841 24 6 0 3.989624 -0.576474 0.465084 25 6 0 -3.052095 3.614792 -0.192047 26 6 0 5.137300 -0.464390 1.265935 27 6 0 4.112198 -0.369041 -0.917646 28 6 0 6.366367 -0.156426 0.710284 29 6 0 5.337374 -0.060805 -1.484608 30 6 0 6.477968 0.048459 -0.674588 31 6 0 7.741156 0.364458 -1.251627 32 1 0 -1.489420 -1.977497 0.997826 33 1 0 -0.366614 1.145280 1.165274 34 1 0 -1.728064 0.376281 2.010276 35 1 0 -0.107645 -1.970308 -1.733200 36 1 0 -1.745554 -2.573575 -1.417950 37 1 0 -0.345411 -3.391303 -0.703503 38 1 0 -1.053967 1.317885 -1.280981 39 1 0 -2.721840 0.130885 -2.531348 40 1 0 -5.976835 -1.334803 0.901658 41 1 0 -5.117813 -0.224571 -3.161368 42 1 0 -3.750060 1.889221 2.345114 43 1 0 3.078934 -1.066117 3.216766 44 1 0 -3.177404 4.395985 -0.928545 45 1 0 5.071038 -0.621845 2.338292 46 1 0 3.225986 -0.453636 -1.537170 47 1 0 7.247358 -0.072889 1.337910 48 1 0 5.422591 0.097770 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414895 0.000000 3 F 8.734407 4.687497 0.000000 4 O 4.509946 4.262227 6.302373 0.000000 5 N 4.898725 3.404818 6.059212 2.986109 0.000000 6 N 2.573896 5.375631 8.717758 3.126275 4.926649 7 N 5.813324 4.546669 6.340553 2.862037 1.360704 8 N 6.981351 4.535018 5.844313 4.803951 2.197292 9 N 9.353522 12.914862 15.818288 9.605251 11.393944 10 C 3.772981 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504115 2.905648 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836820 14 C 3.988998 4.144759 6.381433 2.805361 5.003288 15 C 1.757641 4.173203 7.835164 2.986712 4.308904 16 C 5.198379 1.358515 3.591831 3.734863 3.306906 17 C 6.198210 3.618604 3.614326 2.754207 3.631302 18 C 2.544640 6.278711 9.965246 4.348135 5.712638 19 C 6.517990 2.341159 2.346757 4.868609 4.337813 20 C 7.357734 4.115050 2.357353 4.142091 4.592850 21 C 5.756748 3.411853 5.741812 4.212143 1.346759 22 C 1.711739 5.998008 10.129312 5.039860 5.787612 23 C 7.468803 3.596538 1.342510 4.997404 4.865173 24 C 3.977970 7.664754 11.126887 5.173777 6.747698 25 C 6.934396 5.037305 6.177387 4.068399 2.088864 26 C 4.693328 8.723873 12.415015 6.498626 7.784550 27 C 4.984116 8.139965 11.100282 4.987518 7.001534 28 C 6.068092 10.012450 13.528900 7.449279 8.868876 29 C 6.297498 9.506404 12.328212 6.169146 8.187633 30 C 6.767432 10.374158 13.498699 7.315548 9.058198 31 C 8.187175 11.766623 14.761234 8.551495 10.325666 32 H 2.794236 2.397493 6.087436 3.301325 4.048092 33 H 3.183580 3.893003 7.419951 2.539271 2.078700 34 H 3.145768 2.312615 6.440439 3.352430 2.058442 35 H 4.436957 4.983727 6.921501 2.504862 5.191144 36 H 4.849107 3.956601 5.445121 3.102246 5.126736 37 H 3.967021 4.681395 7.076178 3.831317 5.918878 38 H 5.102782 4.559046 6.341350 0.973965 2.529239 39 H 6.392781 4.494340 4.501476 2.334550 3.892577 40 H 6.936781 2.579551 2.610208 5.839620 5.010987 41 H 8.311510 5.198500 2.597706 4.765431 5.416025 42 H 5.622346 2.971331 5.772144 4.857596 2.131497 43 H 2.445901 6.799491 11.085396 6.069714 6.575828 44 H 7.890268 6.040112 6.605403 4.672785 3.129768 45 H 4.411811 8.657714 12.627812 6.943129 7.903838 46 H 4.921289 7.551142 10.195902 4.133521 6.444883 47 H 6.764165 10.852106 14.511636 8.464056 9.718857 48 H 7.126625 10.012742 12.471292 6.381493 8.593402 6 7 8 9 10 6 N 0.000000 7 N 5.271991 0.000000 8 N 7.108706 2.270259 0.000000 9 N 7.618083 11.109538 13.244589 0.000000 10 C 3.253271 2.980433 4.403264 10.452710 0.000000 11 C 2.488086 4.477128 5.836011 10.051871 1.558663 12 C 3.639767 2.429950 3.608241 10.566603 1.545948 13 C 4.677496 3.326719 4.136430 11.873860 1.529561 14 C 2.975255 5.401893 6.878947 10.035860 2.540488 15 C 1.299888 4.944314 6.483521 8.876222 2.538425 16 C 5.544325 4.129440 4.244379 12.980179 2.567535 17 C 5.483570 3.639016 4.483671 12.249707 2.547378 18 C 1.377290 6.107897 7.886422 6.864559 4.422912 19 C 6.869514 5.017814 4.691034 14.269873 3.859386 20 C 6.818713 4.610441 4.910146 13.595668 3.840489 21 C 6.157877 2.211129 1.323783 12.683727 3.514748 22 C 2.317768 6.443165 7.921002 7.769477 4.746033 23 C 7.395147 5.195931 4.988344 14.526019 4.326239 24 C 2.450795 6.919123 8.862104 5.400645 5.557335 25 C 6.582840 1.328216 1.355050 12.298570 4.068038 26 C 3.741173 8.000820 9.856681 4.835828 6.807483 27 C 2.832404 6.926044 9.045115 4.838266 5.693702 28 C 4.876674 8.935376 10.883196 3.515067 7.930555 29 C 4.216990 7.983272 10.151252 3.516476 6.993790 30 C 5.076207 8.935593 11.027035 2.593290 8.020753 31 C 6.467120 10.104911 12.226488 1.169046 9.345560 32 H 3.324040 4.947183 5.917420 10.936337 2.138342 33 H 3.084280 2.717810 4.224583 9.604901 2.159665 34 H 4.037035 3.308238 3.924838 11.153274 2.202449 35 H 2.743695 5.335434 7.079619 9.256720 2.812323 36 H 4.020951 5.490823 6.759183 11.002988 2.756682 37 H 3.187647 6.413274 7.840378 10.020124 3.494225 38 H 3.838277 2.038673 4.131247 9.866701 1.932921 39 H 5.240010 3.573864 4.855017 11.538847 2.711059 40 H 7.610919 5.825225 5.183168 15.114440 4.721246 41 H 7.551753 5.213478 5.541954 13.995823 4.712569 42 H 6.457241 3.238486 2.154394 13.233516 3.899447 43 H 3.360556 7.262906 8.640215 7.730283 5.754007 44 H 7.314649 2.102199 2.147200 12.561997 4.908988 45 H 4.100114 8.276413 9.963811 5.639505 7.050078 46 H 2.452199 6.297027 8.460657 5.658890 4.963701 47 H 5.843761 9.823153 11.703645 3.494216 8.888557 48 H 4.849093 8.241512 10.472136 3.496450 7.363034 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840833 4.498466 17 C 3.554207 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443555 5.892078 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860582 5.836916 20 C 4.733895 4.810156 2.440669 4.650780 6.150311 21 C 4.799305 2.533271 3.409322 5.987162 5.401160 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174818 6.523877 24 C 4.929267 5.612280 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016395 6.502305 6.177640 26 C 6.158812 6.676637 8.310785 6.602595 4.722288 27 C 5.217985 5.990165 7.112418 5.282627 4.125630 28 C 7.352488 7.846719 9.432077 7.661891 5.971454 29 C 6.581232 7.269510 8.390759 6.553406 5.510041 30 C 7.543391 8.116185 9.476994 7.649440 6.310358 31 C 8.914995 9.452435 10.782006 8.945767 7.717238 32 H 1.096379 2.809303 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176813 2.636239 34 H 2.731748 1.090952 2.896847 4.205598 3.037657 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229353 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739743 39 H 3.730397 3.896516 2.129708 3.573047 4.903322 40 H 5.176673 5.056831 3.427832 5.653408 6.488454 41 H 5.612639 5.724445 3.426226 5.347134 7.002658 42 H 4.941214 2.867765 3.712228 6.209786 5.539167 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457745 4.454050 4.810882 7.231133 7.034321 45 H 6.338840 6.761343 8.540902 6.942072 4.844964 46 H 4.567544 5.471496 6.301938 4.475491 3.721918 47 H 8.291874 8.708194 10.399956 8.656252 6.867475 48 H 7.049920 7.769069 8.674546 6.855081 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395867 4.142369 6.901443 4.112371 4.757985 22 C 6.637473 7.236831 1.376635 7.997548 8.513651 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931733 7.777553 1.464053 9.279222 9.145914 25 C 4.555263 4.141205 7.402563 5.147145 4.772815 26 C 9.119375 9.112919 2.504135 10.485824 10.482033 27 C 8.177472 7.608721 2.480616 9.467588 8.970196 28 C 10.328998 10.123770 3.773060 11.685437 11.502518 29 C 9.504395 8.787964 3.757788 10.777396 10.137615 30 C 10.511774 9.987393 4.271285 11.827916 11.355522 31 C 11.860748 11.212000 5.695518 13.161790 12.568883 32 H 2.769801 3.845162 4.308265 3.996910 4.817425 33 H 4.133941 4.468126 3.674708 5.458588 5.720900 34 H 2.955157 4.205162 4.693661 4.242412 5.208819 35 H 4.558667 3.783999 4.074853 5.578109 4.945090 36 H 3.377302 2.952940 5.332104 4.160200 3.806467 37 H 4.572873 4.587811 4.289062 5.535650 5.543292 38 H 3.977921 2.869581 4.925990 5.027859 4.181228 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303265 4.634471 7.132641 3.951456 5.137384 43 H 7.549011 8.268457 2.220627 8.900424 9.533497 44 H 5.435695 4.670059 8.140788 5.901950 5.185261 45 H 9.208057 9.472201 2.734129 10.582419 10.820461 46 H 7.442720 6.680482 2.669893 8.682173 8.022871 47 H 11.245543 11.139760 4.649465 12.613173 12.519471 48 H 9.872266 8.904766 4.627747 11.087070 10.215587 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722869 8.821896 0.000000 24 C 7.996778 2.533622 9.796994 0.000000 25 C 2.085474 7.657781 5.221336 8.220970 0.000000 26 C 8.975486 3.014771 11.080918 1.403953 9.264536 27 C 8.321539 3.777363 9.792281 1.403565 8.229491 28 C 10.092221 4.397544 12.196665 2.425998 10.185466 29 C 9.513384 4.954632 11.033944 2.425622 9.250077 30 C 10.345824 5.213842 12.184911 2.807356 10.186937 31 C 11.616274 6.613816 13.459099 4.231600 11.321733 32 H 4.772643 4.222299 4.852610 5.680370 5.927179 33 H 3.264011 3.769293 6.109435 4.736193 3.892636 34 H 2.652282 4.406685 5.197037 5.998944 4.134155 35 H 6.309799 4.890731 5.710082 4.854157 6.499099 36 H 5.958634 5.810163 4.312573 6.358183 6.442498 37 H 6.869784 4.717846 5.938926 5.299187 7.528153 38 H 3.745074 5.584297 5.076465 5.663493 3.233276 39 H 4.629566 7.201733 3.375180 7.383949 4.209395 40 H 4.574237 8.514415 2.162356 10.004797 5.852246 41 H 5.586785 9.381021 2.143888 9.809200 5.274919 42 H 1.081554 6.846024 4.821667 8.337678 3.146735 43 H 7.523379 1.080755 9.788468 2.939534 8.433293 44 H 3.129727 8.504564 5.764400 8.833677 1.080923 45 H 9.005016 2.708027 11.298373 2.163430 9.504579 46 H 7.782760 4.046318 8.907663 2.146451 7.601037 47 H 10.900591 5.056251 13.175969 3.410023 11.046198 48 H 9.934462 5.899852 11.211957 3.409771 9.474780 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512743 8.389324 33 H 5.735350 5.166380 6.872735 6.404061 7.171919 34 H 6.956579 6.575477 8.215447 7.894662 8.640309 35 H 6.226720 4.586530 7.153573 5.775486 6.968959 36 H 7.682810 6.278816 8.727843 7.515738 8.663369 37 H 6.519634 5.389824 7.583613 6.632978 7.641420 38 H 6.927847 5.446742 7.823048 6.541521 7.662193 39 H 8.748701 7.039746 9.653301 8.129166 9.385671 40 H 11.154116 10.297142 12.400799 11.633085 12.630126 41 H 11.172549 9.499908 12.119435 10.590056 11.862578 42 H 9.256850 8.806841 10.449853 10.052404 10.822180 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877919 8.708840 10.700176 9.626714 10.592058 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496295 3.322721 0.000000 34 H 10.015302 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705938 0.000000 36 H 9.932641 2.501376 4.733329 4.522686 1.773713 37 H 8.933014 2.490406 4.906461 4.844689 1.770885 38 H 8.846698 4.030152 2.546843 3.489040 3.451412 39 H 10.543553 4.291760 4.499010 4.655551 3.447617 40 H 13.989545 4.534224 6.139615 4.712631 6.464807 41 H 13.013345 5.791104 6.570404 6.212674 5.494456 42 H 12.137112 4.677306 3.659669 2.547463 6.692966 43 H 6.614332 5.159861 4.579378 5.161721 5.956007 44 H 11.643562 6.868877 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836675 6.879800 6.724148 46 H 4.597562 5.566275 4.771426 6.149451 3.667672 47 H 2.672230 8.948435 7.712737 9.011772 8.193167 48 H 2.672943 8.043782 6.960582 8.488087 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083325 4.625390 2.398788 0.000000 40 H 4.981855 6.206341 6.002940 4.952652 0.000000 41 H 4.464243 6.232585 4.736018 2.502791 4.298688 42 H 6.172134 6.983526 4.554548 5.284776 4.175694 43 H 6.857747 5.700977 6.556986 8.253641 9.350875 44 H 7.131934 8.289311 3.756048 4.579038 6.635389 45 H 8.023997 6.801496 7.374102 9.220030 11.163679 46 H 5.405974 4.698911 4.639172 6.058603 9.561184 47 H 9.732454 8.534013 8.815035 10.695680 13.291426 48 H 7.733717 6.990714 6.712423 8.144531 11.997706 41 42 43 44 45 41 H 0.000000 42 H 6.054768 0.000000 43 H 10.419955 7.491926 0.000000 44 H 5.486367 4.162769 9.282237 0.000000 45 H 11.585197 9.171547 2.222065 10.192529 0.000000 46 H 8.503497 8.320236 4.795484 8.055597 4.295547 47 H 13.159178 11.216396 4.678927 11.566474 2.457333 48 H 10.562773 10.552446 6.336886 9.750828 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933912 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925429377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3596 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1352 250. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 2 cycles NFock= 2 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 -0.000000957 -0.000004741 -0.000002172 2 9 -0.000000625 -0.000003285 -0.000002859 3 9 0.000000547 0.000002500 -0.000004147 4 8 0.000000477 0.000002110 0.000000626 5 7 -0.000000390 -0.000001711 0.000003165 6 7 -0.000000074 -0.000000391 -0.000001014 7 7 0.000000021 0.000000467 0.000004460 8 7 -0.000000285 -0.000001735 0.000004999 9 7 0.000000683 0.000003293 0.000004580 10 6 0.000000032 0.000000121 -0.000000661 11 6 -0.000000029 -0.000000491 -0.000002832 12 6 -0.000000384 -0.000002046 0.000001199 13 6 0.000000152 0.000000778 -0.000001696 14 6 0.000000408 0.000001727 -0.000004439 15 6 -0.000000320 -0.000001566 -0.000001990 16 6 -0.000000048 -0.000000919 -0.000002738 17 6 0.000000555 0.000003091 -0.000001414 18 6 -0.000000300 -0.000001848 -0.000000436 19 6 -0.000000142 -0.000000449 -0.000003508 20 6 0.000000890 0.000003740 -0.000002189 21 6 -0.000000702 -0.000002650 0.000003248 22 6 -0.000000860 -0.000004249 -0.000000916 23 6 0.000000472 0.000001997 -0.000003505 24 6 -0.000000133 -0.000000792 0.000000688 25 6 -0.000000097 0.000000286 0.000005541 26 6 -0.000000556 -0.000002218 0.000001226 27 6 0.000000319 0.000001697 0.000001153 28 6 -0.000000318 -0.000001200 0.000002404 29 6 0.000000472 0.000002751 0.000002052 30 6 0.000000266 0.000001336 0.000002701 31 6 0.000000411 0.000002383 0.000003771 32 1 -0.000000349 -0.000001875 -0.000003900 33 1 -0.000000467 -0.000002153 0.000002158 34 1 -0.000000770 -0.000003726 0.000000278 35 1 0.000000670 0.000003086 -0.000003373 36 1 0.000000579 0.000002488 -0.000005076 37 1 0.000000325 0.000001225 -0.000006042 38 1 0.000000437 0.000002251 0.000002224 39 1 0.000000904 0.000004464 -0.000000516 40 1 -0.000000334 -0.000001814 -0.000004386 41 1 0.000001159 0.000005553 -0.000002052 42 1 -0.000000898 -0.000004352 0.000002226 43 1 -0.000001184 -0.000005786 -0.000000562 44 1 0.000000240 0.000001577 0.000006987 45 1 -0.000000852 -0.000004154 0.000000967 46 1 0.000000588 0.000002819 0.000000594 47 1 -0.000000482 -0.000002295 0.000002775 48 1 0.000000951 0.000004709 0.000002401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006987 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000028 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 68 Trust test= 0.00D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -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 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00282 0.00486 0.00517 Eigenvalues --- 0.00691 0.00993 0.01313 0.01510 0.01566 Eigenvalues --- 0.01582 0.01803 0.01884 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02250 0.02259 0.02268 0.02285 0.02346 Eigenvalues --- 0.02378 0.02460 0.03100 0.03350 0.03947 Eigenvalues --- 0.04830 0.04995 0.05293 0.05506 0.05636 Eigenvalues --- 0.05682 0.05835 0.05998 0.06370 0.06591 Eigenvalues --- 0.07276 0.08334 0.08404 0.09410 0.12006 Eigenvalues --- 0.14552 0.15741 0.15870 0.15960 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16013 Eigenvalues --- 0.16025 0.16094 0.16152 0.16394 0.17237 Eigenvalues --- 0.18148 0.19141 0.20122 0.21047 0.22021 Eigenvalues --- 0.22437 0.22911 0.23446 0.23847 0.24121 Eigenvalues --- 0.24293 0.24548 0.24746 0.24963 0.24972 Eigenvalues --- 0.25136 0.25715 0.26110 0.26755 0.26904 Eigenvalues --- 0.27862 0.28331 0.29858 0.31538 0.32269 Eigenvalues --- 0.32997 0.33510 0.33839 0.34053 0.34426 Eigenvalues --- 0.34457 0.34520 0.34577 0.34909 0.35359 Eigenvalues --- 0.35374 0.35453 0.35484 0.35521 0.35583 Eigenvalues --- 0.35683 0.35864 0.35990 0.36545 0.36603 Eigenvalues --- 0.37834 0.40948 0.41470 0.42194 0.42325 Eigenvalues --- 0.43319 0.43441 0.45014 0.45523 0.46079 Eigenvalues --- 0.46433 0.46730 0.47070 0.47365 0.47452 Eigenvalues --- 0.48019 0.49087 0.50849 0.51103 0.51362 Eigenvalues --- 0.52449 0.53034 0.54416 0.55500 0.59694 Eigenvalues --- 0.63296 0.64021 1.22616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.90436559D-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= 1.01483713D-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 3.32146 -0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 -0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 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0.00000 0.00000 0.00200 D103 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D104 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D105 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D106 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D107 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D108 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D109 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D111 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D112 -0.00147 0.00000 0.00000 -0.00000 -0.00000 -0.00147 D113 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D114 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D120 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-4.914852D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472899 2.591664 2 9 0 -3.556753 -1.012211 1.734253 3 9 0 -6.955567 -0.992644 -1.493797 4 8 0 -0.810246 0.377282 -1.214067 5 7 0 -2.235620 1.998447 0.849179 6 7 0 1.595688 -1.030318 0.201465 7 7 0 -2.017947 2.782756 -0.241231 8 7 0 -3.912011 3.418887 0.836698 9 7 0 8.778248 0.623469 -1.724934 10 6 0 -1.520869 -0.153328 -0.117484 11 6 0 -0.845206 -1.510788 0.243364 12 6 0 -1.409800 0.829736 1.070458 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756612 -2.417715 -0.979192 15 6 0 0.511450 -1.321222 0.856838 16 6 0 -3.938724 -0.807459 0.446721 17 6 0 -3.444478 -0.186693 -1.787140 18 6 0 2.682266 -0.902063 1.038022 19 6 0 -5.273558 -1.016220 0.142528 20 6 0 -4.773422 -0.384851 -2.146439 21 6 0 -3.372120 2.383636 1.460536 22 6 0 2.406595 -1.104598 2.371479 23 6 0 -5.667465 -0.797249 -1.169843 24 6 0 3.989623 -0.576474 0.465083 25 6 0 -3.052091 3.614794 -0.192048 26 6 0 5.137299 -0.464391 1.265934 27 6 0 4.112196 -0.369039 -0.917646 28 6 0 6.366366 -0.156426 0.710283 29 6 0 5.337372 -0.060802 -1.484608 30 6 0 6.477967 0.048461 -0.674589 31 6 0 7.741154 0.364460 -1.251628 32 1 0 -1.489421 -1.977498 0.997828 33 1 0 -0.366615 1.145278 1.165276 34 1 0 -1.728067 0.376280 2.010277 35 1 0 -0.107646 -1.970310 -1.733199 36 1 0 -1.745555 -2.573576 -1.417948 37 1 0 -0.345413 -3.391304 -0.703501 38 1 0 -1.053965 1.317884 -1.280979 39 1 0 -2.721839 0.130886 -2.531347 40 1 0 -5.976835 -1.334806 0.901656 41 1 0 -5.117812 -0.224569 -3.161369 42 1 0 -3.750060 1.889224 2.345113 43 1 0 3.078934 -1.066115 3.216766 44 1 0 -3.177397 4.395987 -0.928547 45 1 0 5.071039 -0.621848 2.338292 46 1 0 3.225983 -0.453633 -1.537170 47 1 0 7.247358 -0.072890 1.337909 48 1 0 5.422589 0.097775 -2.554609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509945 4.262227 6.302374 0.000000 5 N 4.898726 3.404822 6.059213 2.986109 0.000000 6 N 2.573896 5.375631 8.717757 3.126274 4.926649 7 N 5.813323 4.546673 6.340556 2.862037 1.360704 8 N 6.981352 4.535024 5.844317 4.803951 2.197292 9 N 9.353522 12.914862 15.818286 9.605249 11.393941 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134297 6.373595 2.385401 3.822957 12 C 3.504116 2.905649 6.375892 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420969 2.836822 14 C 3.988998 4.144757 6.381433 2.805362 5.003288 15 C 1.757641 4.173202 7.835164 2.986711 4.308904 16 C 5.198379 1.358515 3.591831 3.734863 3.306909 17 C 6.198211 3.618604 3.614326 2.754208 3.631302 18 C 2.544640 6.278712 9.965246 4.348133 5.712637 19 C 6.517991 2.341159 2.346757 4.868609 4.337816 20 C 7.357735 4.115050 2.357353 4.142092 4.592850 21 C 5.756749 3.411859 5.741815 4.212144 1.346759 22 C 1.711739 5.998008 10.129312 5.039858 5.787611 23 C 7.468804 3.596538 1.342510 4.997405 4.865175 24 C 3.977970 7.664754 11.126886 5.173774 6.747696 25 C 6.934397 5.037311 6.177392 4.068400 2.088865 26 C 4.693328 8.723873 12.415014 6.498624 7.784548 27 C 4.984116 8.139964 11.100280 4.987514 7.001531 28 C 6.068092 10.012450 13.528900 7.449277 8.868874 29 C 6.297498 9.506403 12.328210 6.169143 8.187630 30 C 6.767432 10.374157 13.498697 7.315545 9.058196 31 C 8.187175 11.766622 14.761232 8.551492 10.325663 32 H 2.794237 2.397491 6.087437 3.301325 4.048092 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145770 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983725 6.921500 2.504862 5.191145 36 H 4.849107 3.956598 5.445120 3.102247 5.126736 37 H 3.967021 4.681393 7.076177 3.831317 5.918878 38 H 5.102780 4.559047 6.341351 0.973965 2.529239 39 H 6.392781 4.494340 4.501475 2.334551 3.892576 40 H 6.936782 2.579551 2.610209 5.839621 5.010990 41 H 8.311511 5.198500 2.597706 4.765432 5.416025 42 H 5.622349 2.971337 5.772147 4.857596 2.131497 43 H 2.445901 6.799491 11.085396 6.069711 6.575826 44 H 7.890268 6.040118 6.605409 4.672785 3.129768 45 H 4.411811 8.657715 12.627812 6.943127 7.903838 46 H 4.921289 7.551141 10.195900 4.133517 6.444879 47 H 6.764165 10.852106 14.511636 8.464054 9.718856 48 H 7.126625 10.012741 12.471290 6.381489 8.593398 6 7 8 9 10 6 N 0.000000 7 N 5.271989 0.000000 8 N 7.108706 2.270258 0.000000 9 N 7.618083 11.109533 13.244583 0.000000 10 C 3.253271 2.980434 4.403265 10.452709 0.000000 11 C 2.488086 4.477128 5.836012 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566602 1.545948 13 C 4.677496 3.326721 4.136433 11.873859 1.529561 14 C 2.975255 5.401893 6.878948 10.035860 2.540488 15 C 1.299888 4.944314 6.483521 8.876222 2.538425 16 C 5.544324 4.129443 4.244384 12.980177 2.567535 17 C 5.483569 3.639018 4.483673 12.249705 2.547379 18 C 1.377290 6.107895 7.886420 6.864559 4.422911 19 C 6.869513 5.017818 4.691040 14.269872 3.859386 20 C 6.818712 4.610443 4.910148 13.595665 3.840489 21 C 6.157877 2.211129 1.323783 12.683723 3.514749 22 C 2.317767 6.443163 7.921001 7.769477 4.746033 23 C 7.395147 5.195934 4.988349 14.526017 4.326239 24 C 2.450795 6.919119 8.862101 5.400645 5.557335 25 C 6.582839 1.328216 1.355050 12.298564 4.068039 26 C 3.741173 8.000816 9.856679 4.835828 6.807482 27 C 2.832404 6.926039 9.045110 4.838266 5.693700 28 C 4.876674 8.935372 10.883193 3.515067 7.930554 29 C 4.216990 7.983266 10.151246 3.516477 6.993788 30 C 5.076207 8.935588 11.027031 2.593290 8.020752 31 C 6.467120 10.104905 12.226483 1.169046 9.345559 32 H 3.324040 4.947183 5.917422 10.936338 2.138342 33 H 3.084279 2.717811 4.224583 9.604900 2.159665 34 H 4.037036 3.308239 3.924839 11.153275 2.202449 35 H 2.743695 5.335434 7.079620 9.256720 2.812323 36 H 4.020951 5.490824 6.759185 11.002989 2.756682 37 H 3.187647 6.413274 7.840379 10.020125 3.494225 38 H 3.838275 2.038673 4.131247 9.866697 1.932921 39 H 5.240009 3.573864 4.855016 11.538845 2.711059 40 H 7.610919 5.825229 5.183176 15.114440 4.721246 41 H 7.551753 5.213480 5.541955 13.995821 4.712569 42 H 6.457242 3.238486 2.154394 13.233515 3.899448 43 H 3.360556 7.262903 8.640213 7.730283 5.754007 44 H 7.314646 2.102199 2.147201 12.561989 4.908989 45 H 4.100114 8.276411 9.963810 5.639505 7.050078 46 H 2.452199 6.297021 8.460652 5.658890 4.963699 47 H 5.843761 9.823150 11.703642 3.494216 8.888557 48 H 4.849093 8.241506 10.472130 3.496450 7.363032 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500933 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840831 4.498466 17 C 3.554208 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443555 5.892077 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860580 5.836916 20 C 4.733896 4.810155 2.440669 4.650780 6.150311 21 C 4.799306 2.533271 3.409324 5.987163 5.401161 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075478 5.078753 2.796743 5.174817 6.523877 24 C 4.929267 5.612279 7.043203 5.291772 3.578521 25 C 5.597456 3.470963 4.016398 6.502306 6.177640 26 C 6.158812 6.676637 8.310784 6.602595 4.722287 27 C 5.217985 5.990164 7.112416 5.282628 4.125630 28 C 7.352488 7.846719 9.432076 7.661891 5.971454 29 C 6.581232 7.269509 8.390757 6.553406 5.510041 30 C 7.543391 8.116184 9.476993 7.649441 6.310358 31 C 8.914995 9.452435 10.782005 8.945767 7.717238 32 H 1.096379 2.809302 2.637340 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896847 4.205598 3.037659 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427789 2.700145 3.759547 3.739741 39 H 3.730398 3.896516 2.129708 3.573048 4.903323 40 H 5.176672 5.056831 3.427833 5.653407 6.488454 41 H 5.612640 5.724445 3.426226 5.347135 7.002659 42 H 4.941216 2.867765 3.712230 6.209787 5.539169 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810885 7.231134 7.034321 45 H 6.338840 6.761344 8.540902 6.942071 4.844964 46 H 4.567544 5.471494 6.301936 4.475492 3.721918 47 H 8.291873 8.708194 10.399956 8.656252 6.867475 48 H 7.049920 7.769068 8.674544 6.855082 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395872 4.142369 6.901443 4.112376 4.757986 22 C 6.637473 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777552 1.464053 9.279221 9.145913 25 C 4.555268 4.141206 7.402561 5.147150 4.772818 26 C 9.119375 9.112919 2.504135 10.485824 10.482032 27 C 8.177471 7.608719 2.480616 9.467587 8.970194 28 C 10.328997 10.123769 3.773060 11.685436 11.502517 29 C 9.504393 8.787962 3.757788 10.777395 10.137612 30 C 10.511773 9.987391 4.271285 11.827915 11.355520 31 C 11.860747 11.211999 5.695518 13.161789 12.568880 32 H 2.769801 3.845163 4.308265 3.996910 4.817426 33 H 4.133941 4.468126 3.674707 5.458588 5.720900 34 H 2.955156 4.205162 4.693663 4.242411 5.208818 35 H 4.558666 3.783999 4.074853 5.578108 4.945089 36 H 3.377300 2.952941 5.332104 4.160198 3.806468 37 H 4.572872 4.587812 4.289063 5.535649 5.543293 38 H 3.977922 2.869582 4.925987 5.027860 4.181230 39 H 3.351148 1.084853 6.558332 3.869978 2.150147 40 H 2.153824 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303269 4.634472 7.132642 3.951460 5.137385 43 H 7.549011 8.268456 2.220627 8.900424 9.533497 44 H 5.435700 4.670061 8.140784 5.901956 5.185265 45 H 9.208057 9.472200 2.734129 10.582419 10.820461 46 H 7.442718 6.680479 2.669893 8.682171 8.022869 47 H 11.245543 11.139760 4.649465 12.613173 12.519470 48 H 9.872264 8.904763 4.627747 11.087069 10.215584 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722872 8.821897 0.000000 24 C 7.996777 2.533622 9.796993 0.000000 25 C 2.085474 7.657779 5.221340 8.220966 0.000000 26 C 8.975486 3.014771 11.080917 1.403953 9.264533 27 C 8.321536 3.777363 9.792280 1.403565 8.229485 28 C 10.092220 4.397543 12.196664 2.425998 10.185462 29 C 9.513381 4.954632 11.033942 2.425622 9.250071 30 C 10.345821 5.213842 12.184909 2.807356 10.186932 31 C 11.616271 6.613816 13.459098 4.231600 11.321727 32 H 4.772645 4.222299 4.852611 5.680371 5.927181 33 H 3.264011 3.769291 6.109435 4.736191 3.892636 34 H 2.652282 4.406687 5.197036 5.998945 4.134156 35 H 6.309800 4.890731 5.710081 4.854157 6.499099 36 H 5.958635 5.810163 4.312572 6.358183 6.442499 37 H 6.869785 4.717846 5.938926 5.299188 7.528154 38 H 3.745073 5.584294 5.076467 5.663489 3.233276 39 H 4.629565 7.201733 3.375180 7.383948 4.209394 40 H 4.574242 8.514415 2.162356 10.004797 5.852252 41 H 5.586786 9.381021 2.143888 9.809198 5.274920 42 H 1.081554 6.846025 4.821669 8.337678 3.146735 43 H 7.523379 1.080755 9.788468 2.939534 8.433291 44 H 3.129727 8.504562 5.764405 8.833672 1.080923 45 H 9.005016 2.708027 11.298373 2.163429 9.504577 46 H 7.782757 4.046318 8.907661 2.146451 7.601030 47 H 10.900590 5.056251 13.175969 3.410023 11.046195 48 H 9.934458 5.899852 11.211955 3.409771 9.474772 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735350 5.166379 6.872735 6.404060 7.171918 34 H 6.956581 6.575478 8.215449 7.894662 8.640310 35 H 6.226720 4.586531 7.153573 5.775486 6.968959 36 H 7.682810 6.278816 8.727843 7.515739 8.663369 37 H 6.519634 5.389826 7.583613 6.632979 7.641422 38 H 6.927844 5.446737 7.823044 6.541516 7.662189 39 H 8.748700 7.039744 9.653299 8.129163 9.385669 40 H 11.154116 10.297141 12.400799 11.633084 12.630125 41 H 11.172548 9.499906 12.119434 10.590053 11.862576 42 H 9.256851 8.806840 10.449853 10.052402 10.822178 43 H 2.899084 4.318207 4.232871 5.311697 5.285674 44 H 9.877915 8.708833 10.700170 9.626706 10.592051 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392732 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496294 3.322719 0.000000 34 H 10.015303 2.573378 1.777339 0.000000 35 H 8.202849 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501376 4.733328 4.522685 1.773713 37 H 8.933016 2.490406 4.906461 4.844690 1.770885 38 H 8.846694 4.030152 2.546843 3.489039 3.451412 39 H 10.543551 4.291761 4.499010 4.655550 3.447618 40 H 13.989545 4.534224 6.139616 4.712630 6.464805 41 H 13.013342 5.791105 6.570404 6.212673 5.494456 42 H 12.137110 4.677308 3.659668 2.547464 6.692968 43 H 6.614332 5.159862 4.579375 5.161722 5.956007 44 H 11.643554 6.868879 4.780345 5.186066 7.113408 45 H 4.581467 6.831856 5.836675 6.879803 6.724148 46 H 4.597562 5.566275 4.771424 6.149451 3.667673 47 H 2.672230 8.948435 7.712737 9.011774 8.193167 48 H 2.672943 8.043782 6.960581 8.488087 5.961140 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083327 4.625392 2.398789 0.000000 40 H 4.981852 6.206338 6.002942 4.952652 0.000000 41 H 4.464244 6.232585 4.736019 2.502791 4.298688 42 H 6.172136 6.983528 4.554548 5.284776 4.175699 43 H 6.857747 5.700978 6.556982 8.253641 9.350876 44 H 7.131935 8.289312 3.756048 4.579038 6.635396 45 H 8.023997 6.801495 7.374100 9.220029 11.163680 46 H 5.405975 4.698914 4.639166 6.058601 9.561182 47 H 9.732454 8.534014 8.815032 10.695679 13.291427 48 H 7.733718 6.990716 6.712417 8.144528 11.997705 41 42 43 44 45 41 H 0.000000 42 H 6.054768 0.000000 43 H 10.419954 7.491927 0.000000 44 H 5.486369 4.162769 9.282234 0.000000 45 H 11.585196 9.171549 2.222065 10.192526 0.000000 46 H 8.503494 8.320233 4.795484 8.055589 4.295547 47 H 13.159177 11.216396 4.678927 11.566469 2.457333 48 H 10.562770 10.552443 6.336886 9.750819 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933909 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2924280209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 2209. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2209. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3175 615. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 2 cycles NFock= 2 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 -0.000000977 -0.000004696 -0.000002148 2 9 -0.000000621 -0.000003271 -0.000002809 3 9 0.000000533 0.000002498 -0.000004148 4 8 0.000000392 0.000002134 0.000000597 5 7 -0.000000401 -0.000001707 0.000003140 6 7 -0.000000027 -0.000000360 -0.000000995 7 7 0.000000117 0.000000400 0.000004249 8 7 -0.000000275 -0.000001760 0.000004916 9 7 0.000000728 0.000003302 0.000004560 10 6 0.000000049 0.000000113 -0.000000619 11 6 -0.000000045 -0.000000507 -0.000002815 12 6 -0.000000374 -0.000002084 0.000001159 13 6 0.000000208 0.000000844 -0.000001753 14 6 0.000000399 0.000001720 -0.000004438 15 6 -0.000000306 -0.000001579 -0.000001995 16 6 -0.000000040 -0.000000893 -0.000002724 17 6 0.000000566 0.000003099 -0.000001395 18 6 -0.000000325 -0.000001829 -0.000000470 19 6 -0.000000182 -0.000000456 -0.000003528 20 6 0.000000904 0.000003743 -0.000002179 21 6 -0.000000787 -0.000002548 0.000003219 22 6 -0.000000820 -0.000004281 -0.000000938 23 6 0.000000516 0.000002005 -0.000003511 24 6 -0.000000140 -0.000000790 0.000000682 25 6 -0.000000144 0.000000247 0.000005831 26 6 -0.000000601 -0.000002232 0.000001205 27 6 0.000000295 0.000001684 0.000001236 28 6 -0.000000319 -0.000001215 0.000002439 29 6 0.000000437 0.000002757 0.000002025 30 6 0.000000294 0.000001333 0.000002712 31 6 0.000000377 0.000002385 0.000003784 32 1 -0.000000344 -0.000001893 -0.000003901 33 1 -0.000000444 -0.000002131 0.000002160 34 1 -0.000000788 -0.000003712 0.000000281 35 1 0.000000672 0.000003088 -0.000003378 36 1 0.000000577 0.000002482 -0.000005082 37 1 0.000000325 0.000001226 -0.000006041 38 1 0.000000426 0.000002272 0.000002216 39 1 0.000000907 0.000004466 -0.000000515 40 1 -0.000000333 -0.000001818 -0.000004376 41 1 0.000001168 0.000005552 -0.000002043 42 1 -0.000000904 -0.000004397 0.000002242 43 1 -0.000001195 -0.000005796 -0.000000561 44 1 0.000000267 0.000001520 0.000007009 45 1 -0.000000843 -0.000004145 0.000000953 46 1 0.000000601 0.000002817 0.000000588 47 1 -0.000000480 -0.000002289 0.000002774 48 1 0.000000957 0.000004705 0.000002389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007009 RMS 0.000002395 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 0.000000036 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 69 Trust test= 0.00D+00 RLast= 7.70D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -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 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00100 0.00260 0.00282 0.00486 0.00517 Eigenvalues --- 0.00691 0.00993 0.01312 0.01511 0.01566 Eigenvalues --- 0.01581 0.01803 0.01884 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02250 0.02259 0.02268 0.02285 0.02346 Eigenvalues --- 0.02378 0.02460 0.03097 0.03351 0.03948 Eigenvalues --- 0.04831 0.04996 0.05295 0.05507 0.05636 Eigenvalues --- 0.05682 0.05835 0.05996 0.06381 0.06593 Eigenvalues --- 0.07283 0.08338 0.08404 0.09410 0.12003 Eigenvalues --- 0.14551 0.15742 0.15864 0.15960 0.15999 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16013 Eigenvalues --- 0.16024 0.16094 0.16152 0.16400 0.17237 Eigenvalues --- 0.18160 0.19145 0.20102 0.21052 0.22022 Eigenvalues --- 0.22435 0.22909 0.23446 0.23848 0.24128 Eigenvalues --- 0.24297 0.24549 0.24746 0.24963 0.24968 Eigenvalues --- 0.25136 0.25719 0.26110 0.26761 0.26928 Eigenvalues --- 0.27863 0.28331 0.29860 0.31551 0.32278 Eigenvalues --- 0.33004 0.33513 0.33840 0.34060 0.34430 Eigenvalues --- 0.34456 0.34521 0.34577 0.34910 0.35358 Eigenvalues --- 0.35374 0.35455 0.35482 0.35528 0.35583 Eigenvalues --- 0.35685 0.35867 0.35993 0.36543 0.36596 Eigenvalues --- 0.37855 0.40954 0.41461 0.42192 0.42326 Eigenvalues --- 0.43283 0.43462 0.44985 0.45523 0.46075 Eigenvalues --- 0.46398 0.46731 0.47072 0.47389 0.47455 Eigenvalues --- 0.48026 0.49099 0.50842 0.51096 0.51453 Eigenvalues --- 0.52442 0.53033 0.54422 0.55522 0.59695 Eigenvalues --- 0.63291 0.64012 1.22590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.66215866D-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= 1.00467538D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 -0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 -0.00000 0.00000 -0.00000 -0.00000 1.86573 A3 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A4 1.91125 -0.00000 0.00000 0.00000 0.00000 1.91125 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95266 0.00000 0.00000 0.00000 0.00000 1.95266 A7 1.77915 -0.00000 0.00000 -0.00000 -0.00000 1.77915 A8 1.78444 0.00000 0.00000 -0.00000 -0.00000 1.78444 A9 1.86424 0.00000 0.00000 0.00000 0.00000 1.86424 A10 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A11 1.93393 -0.00000 0.00000 -0.00000 -0.00000 1.93393 A12 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A14 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A15 1.93646 0.00000 0.00000 0.00000 0.00000 1.93646 A16 1.95676 -0.00000 0.00000 0.00000 0.00000 1.95676 A17 1.84973 0.00000 0.00000 -0.00000 -0.00000 1.84973 A18 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A19 1.90995 -0.00000 0.00000 -0.00000 -0.00000 1.90995 A20 1.87927 -0.00000 0.00000 -0.00000 -0.00000 1.87927 A21 1.93353 -0.00000 0.00000 -0.00000 -0.00000 1.93353 A22 1.90104 0.00000 0.00000 0.00000 0.00000 1.90104 A23 1.87626 -0.00000 0.00000 -0.00000 -0.00000 1.87626 A24 1.89497 0.00000 0.00000 0.00000 0.00000 1.89497 A25 1.95703 0.00000 0.00000 0.00000 0.00000 1.95703 A26 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A27 2.14224 -0.00000 0.00000 -0.00000 -0.00000 2.14224 A28 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A29 2.02935 0.00000 0.00000 0.00000 0.00000 2.02935 A30 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A31 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A32 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A33 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A34 1.89241 0.00000 0.00000 -0.00000 -0.00000 1.89241 A35 1.89107 -0.00000 0.00000 -0.00000 -0.00000 1.89107 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11174 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A38 2.18477 0.00000 0.00000 0.00000 0.00000 2.18477 A39 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A40 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A41 2.16077 -0.00000 0.00000 -0.00000 -0.00000 2.16077 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 A44 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A47 2.20260 -0.00000 0.00000 -0.00000 -0.00000 2.20260 A48 2.04606 -0.00000 0.00000 -0.00000 -0.00000 2.04606 A49 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12295 -0.00000 0.00000 0.00000 0.00000 2.12295 A53 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A54 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A55 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A56 2.21480 0.00000 0.00000 0.00000 0.00000 2.21481 A57 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A58 2.10516 -0.00000 0.00000 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D120 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.487585D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472898 2.591662 2 9 0 -3.556751 -1.012208 1.734254 3 9 0 -6.955567 -0.992642 -1.493795 4 8 0 -0.810247 0.377284 -1.214068 5 7 0 -2.235621 1.998446 0.849180 6 7 0 1.595689 -1.030317 0.201464 7 7 0 -2.017952 2.782755 -0.241231 8 7 0 -3.912016 3.418882 0.836702 9 7 0 8.778251 0.623465 -1.724932 10 6 0 -1.520869 -0.153327 -0.117485 11 6 0 -0.845205 -1.510787 0.243361 12 6 0 -1.409799 0.829737 1.070457 13 6 0 -2.986927 -0.390481 -0.483529 14 6 0 -0.756611 -2.417713 -0.979195 15 6 0 0.511451 -1.321221 0.856836 16 6 0 -3.938723 -0.807457 0.446722 17 6 0 -3.444479 -0.186692 -1.787140 18 6 0 2.682266 -0.902062 1.038021 19 6 0 -5.273558 -1.016218 0.142529 20 6 0 -4.773422 -0.384850 -2.146438 21 6 0 -3.372122 2.383632 1.460538 22 6 0 2.406595 -1.104597 2.371478 23 6 0 -5.667465 -0.797247 -1.169841 24 6 0 3.989624 -0.576474 0.465083 25 6 0 -3.052097 3.614792 -0.192045 26 6 0 5.137298 -0.464385 1.265935 27 6 0 4.112199 -0.369047 -0.917647 28 6 0 6.366365 -0.156422 0.710286 29 6 0 5.337376 -0.060811 -1.484609 30 6 0 6.477969 0.048458 -0.674588 31 6 0 7.741157 0.364457 -1.251626 32 1 0 -1.489420 -1.977498 0.997824 33 1 0 -0.366614 1.145280 1.165273 34 1 0 -1.728064 0.376280 2.010276 35 1 0 -0.107645 -1.970307 -1.733202 36 1 0 -1.745553 -2.573574 -1.417951 37 1 0 -0.345411 -3.391302 -0.703506 38 1 0 -1.053967 1.317885 -1.280980 39 1 0 -2.721840 0.130886 -2.531347 40 1 0 -5.976835 -1.334803 0.901658 41 1 0 -5.117813 -0.224569 -3.161368 42 1 0 -3.750059 1.889219 2.345116 43 1 0 3.078933 -1.066116 3.216765 44 1 0 -3.177406 4.395985 -0.928543 45 1 0 5.071036 -0.621835 2.338294 46 1 0 3.225988 -0.453644 -1.537172 47 1 0 7.247356 -0.072880 1.337912 48 1 0 5.422594 0.097761 -2.554610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414894 0.000000 3 F 8.734406 4.687498 0.000000 4 O 4.509946 4.262227 6.302373 0.000000 5 N 4.898724 3.404817 6.059211 2.986110 0.000000 6 N 2.573896 5.375631 8.717758 3.126276 4.926650 7 N 5.813323 4.546668 6.340552 2.862037 1.360704 8 N 6.981349 4.535017 5.844311 4.803951 2.197292 9 N 9.353522 12.914863 15.818289 9.605253 11.393946 10 C 3.772980 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504114 2.905648 6.375892 2.404835 1.448043 13 C 4.958770 2.372721 4.139244 2.420968 2.836820 14 C 3.988998 4.144760 6.381434 2.805361 5.003288 15 C 1.757641 4.173203 7.835164 2.986712 4.308904 16 C 5.198378 1.358515 3.591831 3.734863 3.306905 17 C 6.198209 3.618605 3.614326 2.754207 3.631301 18 C 2.544641 6.278711 9.965246 4.348135 5.712637 19 C 6.517989 2.341160 2.346757 4.868609 4.337812 20 C 7.357733 4.115050 2.357353 4.142091 4.592849 21 C 5.756746 3.411853 5.741811 4.212144 1.346759 22 C 1.711739 5.998007 10.129311 5.039860 5.787611 23 C 7.468802 3.596538 1.342510 4.997404 4.865172 24 C 3.977970 7.664753 11.126887 5.173777 6.747698 25 C 6.934395 5.037304 6.177385 4.068400 2.088864 26 C 4.693327 8.723871 12.415014 6.498624 7.784547 27 C 4.984116 8.139966 11.100283 4.987520 7.001538 28 C 6.068091 10.012449 13.528900 7.449278 8.868874 29 C 6.297498 9.506405 12.328214 6.169148 8.187637 30 C 6.767432 10.374158 13.498700 7.315549 9.058199 31 C 8.187175 11.766623 14.761235 8.551496 10.325667 32 H 2.794236 2.397493 6.087436 3.301325 4.048091 33 H 3.183579 3.893003 7.419950 2.539271 2.078700 34 H 3.145766 2.312615 6.440439 3.352430 2.058442 35 H 4.436957 4.983727 6.921502 2.504862 5.191145 36 H 4.849107 3.956602 5.445121 3.102247 5.126736 37 H 3.967022 4.681396 7.076178 3.831317 5.918878 38 H 5.102781 4.559046 6.341349 0.973965 2.529239 39 H 6.392780 4.494340 4.501475 2.334550 3.892577 40 H 6.936780 2.579551 2.610209 5.839621 5.010986 41 H 8.311509 5.198500 2.597706 4.765431 5.416024 42 H 5.622344 2.971330 5.772144 4.857596 2.131497 43 H 2.445900 6.799490 11.085395 6.069713 6.575826 44 H 7.890267 6.040111 6.605400 4.672785 3.129768 45 H 4.411811 8.657712 12.627810 6.943126 7.903833 46 H 4.921289 7.551144 10.195905 4.133525 6.444890 47 H 6.764164 10.852104 14.511636 8.464055 9.718853 48 H 7.126625 10.012743 12.471295 6.381496 8.593408 6 7 8 9 10 6 N 0.000000 7 N 5.271992 0.000000 8 N 7.108707 2.270259 0.000000 9 N 7.618083 11.109541 13.244591 0.000000 10 C 3.253271 2.980433 4.403264 10.452711 0.000000 11 C 2.488086 4.477128 5.836011 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566603 1.545948 13 C 4.677496 3.326718 4.136430 11.873861 1.529561 14 C 2.975255 5.401893 6.878947 10.035860 2.540488 15 C 1.299888 4.944315 6.483521 8.876222 2.538425 16 C 5.544325 4.129439 4.244377 12.980179 2.567535 17 C 5.483570 3.639015 4.483671 12.249708 2.547378 18 C 1.377290 6.107898 7.886422 6.864559 4.422911 19 C 6.869514 5.017813 4.691033 14.269874 3.859386 20 C 6.818713 4.610440 4.910145 13.595669 3.840489 21 C 6.157878 2.211129 1.323783 12.683728 3.514748 22 C 2.317767 6.443165 7.921000 7.769477 4.746032 23 C 7.395147 5.195929 4.988343 14.526020 4.326239 24 C 2.450795 6.919124 8.862104 5.400645 5.557335 25 C 6.582841 1.328217 1.355050 12.298573 4.068038 26 C 3.741173 8.000817 9.856678 4.835828 6.807481 27 C 2.832404 6.926049 9.045119 4.838267 5.693703 28 C 4.876674 8.935375 10.883194 3.515067 7.930554 29 C 4.216990 7.983277 10.151256 3.516477 6.993791 30 C 5.076207 8.935595 11.027037 2.593290 8.020754 31 C 6.467120 10.104913 12.226490 1.169046 9.345560 32 H 3.324040 4.947183 5.917419 10.936337 2.138342 33 H 3.084280 2.717811 4.224583 9.604901 2.159665 34 H 4.037034 3.308239 3.924838 11.153274 2.202449 35 H 2.743695 5.335434 7.079619 9.256720 2.812323 36 H 4.020951 5.490823 6.759183 11.002989 2.756682 37 H 3.187646 6.413274 7.840378 10.020123 3.494225 38 H 3.838278 2.038673 4.131247 9.866703 1.932921 39 H 5.240010 3.573864 4.855017 11.538849 2.711059 40 H 7.610920 5.825224 5.183167 15.114441 4.721246 41 H 7.551753 5.213477 5.541953 13.995825 4.712569 42 H 6.457241 3.238486 2.154394 13.233517 3.899447 43 H 3.360556 7.262905 8.640213 7.730283 5.754007 44 H 7.314650 2.102199 2.147200 12.562001 4.908988 45 H 4.100114 8.276408 9.963805 5.639505 7.050075 46 H 2.452199 6.297035 8.460664 5.658890 4.963704 47 H 5.843761 9.823150 11.703640 3.494216 8.888556 48 H 4.849093 8.241520 10.472144 3.496450 7.363037 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500933 2.891963 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840833 4.498466 17 C 3.554207 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443555 5.892078 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860582 5.836916 20 C 4.733895 4.810155 2.440668 4.650780 6.150311 21 C 4.799305 2.533272 3.409322 5.987162 5.401160 22 C 3.907438 4.472042 6.144192 4.791362 2.435700 23 C 5.075478 5.078753 2.796742 5.174818 6.523877 24 C 4.929267 5.612279 7.043204 5.291772 3.578520 25 C 5.597456 3.470963 4.016394 6.502305 6.177640 26 C 6.158812 6.676634 8.310783 6.602596 4.722287 27 C 5.217985 5.990168 7.112420 5.282626 4.125629 28 C 7.352488 7.846717 9.432076 7.661892 5.971454 29 C 6.581233 7.269512 8.390760 6.553405 5.510041 30 C 7.543391 8.116185 9.476994 7.649440 6.310358 31 C 8.914995 9.452436 10.782007 8.945767 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176813 2.636240 34 H 2.731748 1.090952 2.896847 4.205598 3.037656 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229354 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739743 39 H 3.730397 3.896516 2.129707 3.573046 4.903322 40 H 5.176673 5.056831 3.427833 5.653409 6.488454 41 H 5.612639 5.724445 3.426226 5.347134 7.002658 42 H 4.941214 2.867765 3.712228 6.209786 5.539167 43 H 4.943453 5.324436 7.137459 5.843312 3.496614 44 H 6.457745 4.454050 4.810881 7.231133 7.034321 45 H 6.338839 6.761338 8.540900 6.942073 4.844964 46 H 4.567545 5.471501 6.301941 4.475489 3.721918 47 H 8.291873 8.708191 10.399955 8.656253 6.867475 48 H 7.049920 7.769073 8.674549 6.855080 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785188 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395866 4.142369 6.901443 4.112370 4.757984 22 C 6.637472 7.236830 1.376635 7.997548 8.513650 23 C 2.366839 2.386526 8.637341 1.387598 1.386768 24 C 7.931733 7.777553 1.464053 9.279222 9.145914 25 C 4.555262 4.141204 7.402564 5.147143 4.772814 26 C 9.119374 9.112918 2.504134 10.485823 10.482032 27 C 8.177473 7.608723 2.480615 9.467589 8.970198 28 C 10.328997 10.123770 3.773060 11.685436 11.502518 29 C 9.504396 8.787966 3.757788 10.777398 10.137616 30 C 10.511775 9.987394 4.271285 11.827916 11.355523 31 C 11.860749 11.212002 5.695518 13.161791 12.568884 32 H 2.769801 3.845162 4.308265 3.996910 4.817425 33 H 4.133940 4.468126 3.674707 5.458588 5.720899 34 H 2.955157 4.205163 4.693660 4.242412 5.208820 35 H 4.558667 3.783999 4.074853 5.578110 4.945090 36 H 3.377302 2.952940 5.332104 4.160201 3.806468 37 H 4.572874 4.587812 4.289063 5.535651 5.543293 38 H 3.977920 2.869581 4.925990 5.027859 4.181228 39 H 3.351148 1.084853 6.558333 3.869978 2.150146 40 H 2.153824 3.867897 8.670979 1.082761 3.411965 41 H 3.840354 2.165637 8.884543 3.400985 1.083687 42 H 3.303264 4.634472 7.132641 3.951456 5.137385 43 H 7.549010 8.268456 2.220627 8.900423 9.533497 44 H 5.435693 4.670058 8.140788 5.901948 5.185260 45 H 9.208054 9.472199 2.734128 10.582417 10.820459 46 H 7.442722 6.680485 2.669893 8.682175 8.022874 47 H 11.245541 11.139759 4.649465 12.613172 12.519470 48 H 9.872268 8.904769 4.627746 11.087073 10.215590 21 22 23 24 25 21 C 0.000000 22 C 6.811102 0.000000 23 C 4.722869 8.821896 0.000000 24 C 7.996778 2.533621 9.796994 0.000000 25 C 2.085474 7.657780 5.221334 8.220971 0.000000 26 C 8.975483 3.014770 11.080917 1.403953 9.264534 27 C 8.321543 3.777362 9.792283 1.403565 8.229496 28 C 10.092219 4.397543 12.196664 2.425998 10.185464 29 C 9.513388 4.954632 11.033945 2.425622 9.250083 30 C 10.345825 5.213841 12.184911 2.807356 10.186939 31 C 11.616276 6.613815 13.459100 4.231600 11.321736 32 H 4.772643 4.222299 4.852610 5.680370 5.927179 33 H 3.264012 3.769292 6.109435 4.736192 3.892636 34 H 2.652282 4.406684 5.197037 5.998943 4.134156 35 H 6.309800 4.890731 5.710082 4.854157 6.499099 36 H 5.958634 5.810163 4.312573 6.358183 6.442498 37 H 6.869784 4.717846 5.938927 5.299187 7.528153 38 H 3.745074 5.584296 5.076465 5.663493 3.233277 39 H 4.629566 7.201733 3.375180 7.383949 4.209394 40 H 4.574236 8.514414 2.162357 10.004797 5.852244 41 H 5.586785 9.381020 2.143888 9.809200 5.274917 42 H 1.081554 6.846022 4.821667 8.337678 3.146734 43 H 7.523377 1.080755 9.788467 2.939534 8.433292 44 H 3.129726 8.504564 5.764397 8.833678 1.080923 45 H 9.005010 2.708027 11.298371 2.163429 9.504573 46 H 7.782767 4.046318 8.907665 2.146451 7.601045 47 H 10.900587 5.056251 13.175968 3.410023 11.046195 48 H 9.934468 5.899852 11.211960 3.409771 9.474788 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134679 8.069223 7.512743 8.389324 33 H 5.735347 5.166383 6.872733 6.404064 7.171919 34 H 6.956576 6.575479 8.215444 7.894663 8.640309 35 H 6.226721 4.586530 7.153574 5.775485 6.968959 36 H 7.682810 6.278815 8.727843 7.515738 8.663369 37 H 6.519635 5.389822 7.583614 6.632975 7.641420 38 H 6.927845 5.446745 7.823047 6.541524 7.662194 39 H 8.748700 7.039748 9.653300 8.129168 9.385672 40 H 11.154115 10.297144 12.400798 11.633086 12.630126 41 H 11.172548 9.499910 12.119435 10.590058 11.862579 42 H 9.256847 8.806844 10.449850 10.052407 10.822180 43 H 2.899083 4.318207 4.232871 5.311697 5.285674 44 H 9.877916 8.708845 10.700174 9.626720 10.592060 45 H 1.085879 3.403589 2.131877 3.873018 3.392080 46 H 3.392732 1.084591 3.873161 2.148264 3.401696 47 H 2.147277 3.873560 1.084914 3.408049 2.157971 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496295 3.322721 0.000000 34 H 10.015302 2.573379 1.777340 0.000000 35 H 8.202849 3.060696 4.263228 4.705938 0.000000 36 H 9.932641 2.501376 4.733329 4.522686 1.773713 37 H 8.933014 2.490406 4.906462 4.844689 1.770885 38 H 8.846700 4.030152 2.546842 3.489039 3.451412 39 H 10.543555 4.291759 4.499010 4.655551 3.447617 40 H 13.989546 4.534225 6.139616 4.712631 6.464808 41 H 13.013346 5.791103 6.570404 6.212674 5.494456 42 H 12.137112 4.677305 3.659669 2.547464 6.692967 43 H 6.614332 5.159861 4.579377 5.161719 5.956007 44 H 11.643565 6.868877 4.780345 5.186066 7.113408 45 H 4.581467 6.831856 5.836670 6.879795 6.724150 46 H 4.597562 5.566274 4.771432 6.149455 3.667670 47 H 2.672230 8.948435 7.712734 9.011769 8.193169 48 H 2.672943 8.043782 6.960586 8.488090 5.961138 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083325 4.625390 2.398788 0.000000 40 H 4.981856 6.206342 6.002940 4.952652 0.000000 41 H 4.464243 6.232585 4.736018 2.502791 4.298688 42 H 6.172135 6.983526 4.554548 5.284777 4.175693 43 H 6.857747 5.700978 6.556985 8.253641 9.350874 44 H 7.131933 8.289311 3.756048 4.579037 6.635387 45 H 8.023999 6.801499 7.374098 9.220028 11.163677 46 H 5.405973 4.698907 4.639178 6.058607 9.561186 47 H 9.732455 8.534016 8.815033 10.695680 13.291425 48 H 7.733716 6.990710 6.712428 8.144535 11.997708 41 42 43 44 45 41 H 0.000000 42 H 6.054768 0.000000 43 H 10.419954 7.491924 0.000000 44 H 5.486365 4.162769 9.282236 0.000000 45 H 11.585195 9.171541 2.222065 10.192523 0.000000 46 H 8.503500 8.320241 4.795484 8.055606 4.295547 47 H 13.159177 11.216391 4.678927 11.566470 2.457333 48 H 10.562776 10.552450 6.336886 9.750837 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933913 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925809351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3596 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1274 576. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 3 cycles NFock= 3 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 -0.000000873 -0.000004719 -0.000002249 2 9 -0.000000657 -0.000003240 -0.000003078 3 9 0.000000532 0.000002503 -0.000004179 4 8 0.000000440 0.000002190 0.000000618 5 7 -0.000000379 -0.000001513 0.000002870 6 7 -0.000000188 -0.000000394 -0.000001153 7 7 -0.000000131 0.000000263 0.000004840 8 7 -0.000000611 -0.000001471 0.000005009 9 7 0.000000468 0.000003242 0.000004677 10 6 -0.000000003 0.000000155 -0.000000587 11 6 -0.000000074 -0.000000483 -0.000002813 12 6 -0.000000485 -0.000001898 0.000001255 13 6 0.000000093 0.000000671 -0.000001471 14 6 0.000000406 0.000001707 -0.000004423 15 6 -0.000000329 -0.000001586 -0.000001924 16 6 -0.000000220 -0.000000962 -0.000002750 17 6 0.000000808 0.000003125 -0.000001298 18 6 -0.000000416 -0.000001890 -0.000000299 19 6 0.000000098 -0.000000386 -0.000003570 20 6 0.000000695 0.000003731 -0.000002328 21 6 -0.000000284 -0.000003066 0.000003329 22 6 -0.000000945 -0.000004286 -0.000000760 23 6 0.000000422 0.000001902 -0.000003137 24 6 -0.000000182 -0.000000791 0.000000618 25 6 0.000000199 0.000000213 0.000005351 26 6 -0.000000277 -0.000002186 0.000001374 27 6 0.000000409 0.000001749 0.000000889 28 6 -0.000000219 -0.000001143 0.000002104 29 6 0.000000716 0.000002781 0.000002197 30 6 0.000000211 0.000001323 0.000002712 31 6 0.000000450 0.000002391 0.000003757 32 1 -0.000000312 -0.000001865 -0.000003932 33 1 -0.000000535 -0.000002188 0.000002154 34 1 -0.000000734 -0.000003701 0.000000209 35 1 0.000000682 0.000003092 -0.000003390 36 1 0.000000579 0.000002488 -0.000005081 37 1 0.000000327 0.000001219 -0.000006048 38 1 0.000000466 0.000002203 0.000002189 39 1 0.000000946 0.000004487 -0.000000593 40 1 -0.000000291 -0.000001790 -0.000004456 41 1 0.000001145 0.000005573 -0.000002149 42 1 -0.000000961 -0.000004338 0.000002266 43 1 -0.000001166 -0.000005782 -0.000000563 44 1 0.000000188 0.000001652 0.000006953 45 1 -0.000000889 -0.000004171 0.000001029 46 1 0.000000521 0.000002806 0.000000594 47 1 -0.000000551 -0.000002308 0.000002774 48 1 0.000000912 0.000004693 0.000002461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006953 RMS 0.000002396 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 0.000000053 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 70 Trust test= 0.00D+00 RLast= 1.46D-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 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 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 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00102 0.00260 0.00280 0.00486 0.00517 Eigenvalues --- 0.00691 0.00993 0.01312 0.01510 0.01567 Eigenvalues --- 0.01581 0.01803 0.01884 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02250 0.02259 0.02268 0.02285 0.02345 Eigenvalues --- 0.02378 0.02460 0.03099 0.03350 0.03948 Eigenvalues --- 0.04828 0.04996 0.05293 0.05507 0.05636 Eigenvalues --- 0.05682 0.05834 0.06000 0.06367 0.06592 Eigenvalues --- 0.07276 0.08342 0.08405 0.09409 0.12004 Eigenvalues --- 0.14553 0.15735 0.15862 0.15960 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16013 Eigenvalues --- 0.16027 0.16095 0.16154 0.16397 0.17235 Eigenvalues --- 0.18147 0.19142 0.20134 0.21053 0.22021 Eigenvalues --- 0.22437 0.22905 0.23443 0.23845 0.24113 Eigenvalues --- 0.24296 0.24550 0.24746 0.24965 0.24975 Eigenvalues --- 0.25138 0.25727 0.26110 0.26767 0.26906 Eigenvalues --- 0.27862 0.28327 0.29859 0.31563 0.32275 Eigenvalues --- 0.32998 0.33510 0.33828 0.34063 0.34429 Eigenvalues --- 0.34457 0.34522 0.34577 0.34908 0.35360 Eigenvalues --- 0.35374 0.35456 0.35488 0.35528 0.35582 Eigenvalues --- 0.35688 0.35866 0.35992 0.36549 0.36593 Eigenvalues --- 0.37847 0.40954 0.41477 0.42171 0.42326 Eigenvalues --- 0.43266 0.43448 0.45000 0.45522 0.46077 Eigenvalues --- 0.46496 0.46733 0.47071 0.47375 0.47460 Eigenvalues --- 0.48014 0.49110 0.50793 0.51118 0.51426 Eigenvalues --- 0.52452 0.53034 0.54420 0.55521 0.59703 Eigenvalues --- 0.63292 0.64030 1.22618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.75563532D-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= 1.01631665D-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 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 -0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 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 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.363056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749513 -1.472899 2.591665 2 9 0 -3.556753 -1.012211 1.734253 3 9 0 -6.955566 -0.992646 -1.493798 4 8 0 -0.810246 0.377282 -1.214066 5 7 0 -2.235620 1.998448 0.849179 6 7 0 1.595688 -1.030317 0.201466 7 7 0 -2.017948 2.782756 -0.241232 8 7 0 -3.912012 3.418888 0.836697 9 7 0 8.778247 0.623469 -1.724935 10 6 0 -1.520870 -0.153327 -0.117483 11 6 0 -0.845206 -1.510788 0.243365 12 6 0 -1.409801 0.829737 1.070458 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756612 -2.417715 -0.979191 15 6 0 0.511450 -1.321221 0.856839 16 6 0 -3.938724 -0.807459 0.446721 17 6 0 -3.444478 -0.186693 -1.787141 18 6 0 2.682266 -0.902063 1.038022 19 6 0 -5.273558 -1.016221 0.142527 20 6 0 -4.773421 -0.384853 -2.146439 21 6 0 -3.372120 2.383637 1.460536 22 6 0 2.406595 -1.104598 2.371480 23 6 0 -5.667464 -0.797250 -1.169843 24 6 0 3.989624 -0.576474 0.465084 25 6 0 -3.052091 3.614795 -0.192049 26 6 0 5.137300 -0.464394 1.265933 27 6 0 4.112196 -0.369037 -0.917646 28 6 0 6.366367 -0.156429 0.710283 29 6 0 5.337372 -0.060800 -1.484608 30 6 0 6.477967 0.048460 -0.674589 31 6 0 7.741154 0.364460 -1.251628 32 1 0 -1.489421 -1.977497 0.997828 33 1 0 -0.366616 1.145279 1.165276 34 1 0 -1.728068 0.376281 2.010277 35 1 0 -0.107646 -1.970310 -1.733198 36 1 0 -1.745554 -2.573576 -1.417947 37 1 0 -0.345412 -3.391304 -0.703500 38 1 0 -1.053965 1.317884 -1.280980 39 1 0 -2.721839 0.130885 -2.531347 40 1 0 -5.976835 -1.334806 0.901656 41 1 0 -5.117811 -0.224571 -3.161370 42 1 0 -3.750060 1.889226 2.345114 43 1 0 3.078934 -1.066116 3.216767 44 1 0 -3.177398 4.395987 -0.928548 45 1 0 5.071040 -0.621852 2.338291 46 1 0 3.225982 -0.453628 -1.537169 47 1 0 7.247359 -0.072895 1.337908 48 1 0 5.422588 0.097779 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414897 0.000000 3 F 8.734409 4.687497 0.000000 4 O 4.509945 4.262227 6.302374 0.000000 5 N 4.898727 3.404822 6.059214 2.986109 0.000000 6 N 2.573896 5.375631 8.717757 3.126273 4.926649 7 N 5.813324 4.546673 6.340556 2.862037 1.360704 8 N 6.981353 4.535025 5.844320 4.803951 2.197292 9 N 9.353522 12.914862 15.818285 9.605248 11.393942 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134297 6.373595 2.385401 3.822957 12 C 3.504117 2.905649 6.375893 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420968 2.836822 14 C 3.988997 4.144756 6.381432 2.805361 5.003288 15 C 1.757641 4.173203 7.835164 2.986711 4.308904 16 C 5.198380 1.358515 3.591831 3.734863 3.306909 17 C 6.198211 3.618604 3.614326 2.754208 3.631302 18 C 2.544640 6.278712 9.965246 4.348133 5.712637 19 C 6.517991 2.341159 2.346757 4.868609 4.337816 20 C 7.357736 4.115049 2.357353 4.142092 4.592851 21 C 5.756750 3.411860 5.741817 4.212144 1.346759 22 C 1.711739 5.998009 10.129313 5.039858 5.787613 23 C 7.468804 3.596538 1.342510 4.997405 4.865175 24 C 3.977970 7.664754 11.126886 5.173774 6.747697 25 C 6.934398 5.037311 6.177393 4.068400 2.088865 26 C 4.693328 8.723875 12.415015 6.498625 7.784551 27 C 4.984116 8.139964 11.100279 4.987513 7.001530 28 C 6.068092 10.012451 13.528900 7.449277 8.868876 29 C 6.297498 9.506403 12.328209 6.169142 8.187629 30 C 6.767432 10.374158 13.498697 7.315545 9.058196 31 C 8.187175 11.766622 14.761232 8.551491 10.325663 32 H 2.794236 2.397491 6.087437 3.301325 4.048092 33 H 3.183580 3.893003 7.419951 2.539271 2.078700 34 H 3.145772 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983724 6.921499 2.504862 5.191145 36 H 4.849107 3.956598 5.445119 3.102247 5.126736 37 H 3.967021 4.681392 7.076176 3.831317 5.918878 38 H 5.102781 4.559047 6.341351 0.973965 2.529239 39 H 6.392781 4.494340 4.501476 2.334551 3.892576 40 H 6.936783 2.579551 2.610209 5.839621 5.010990 41 H 8.311511 5.198500 2.597706 4.765432 5.416026 42 H 5.622350 2.971339 5.772149 4.857596 2.131497 43 H 2.445901 6.799493 11.085397 6.069712 6.575828 44 H 7.890269 6.040118 6.605410 4.672785 3.129768 45 H 4.411812 8.657717 12.627813 6.943129 7.903842 46 H 4.921289 7.551140 10.195899 4.133515 6.444877 47 H 6.764165 10.852108 14.511636 8.464055 9.718859 48 H 7.126625 10.012740 12.471289 6.381488 8.593396 6 7 8 9 10 6 N 0.000000 7 N 5.271989 0.000000 8 N 7.108706 2.270258 0.000000 9 N 7.618083 11.109533 13.244584 0.000000 10 C 3.253271 2.980434 4.403265 10.452709 0.000000 11 C 2.488085 4.477128 5.836013 10.051871 1.558663 12 C 3.639768 2.429950 3.608242 10.566602 1.545948 13 C 4.677495 3.326720 4.136434 11.873858 1.529561 14 C 2.975254 5.401893 6.878948 10.035860 2.540488 15 C 1.299888 4.944314 6.483522 8.876222 2.538425 16 C 5.544324 4.129443 4.244385 12.980177 2.567535 17 C 5.483569 3.639017 4.483674 12.249704 2.547379 18 C 1.377290 6.107896 7.886421 6.864559 4.422911 19 C 6.869513 5.017817 4.691042 14.269871 3.859386 20 C 6.818712 4.610443 4.910150 13.595664 3.840489 21 C 6.157878 2.211129 1.323783 12.683723 3.514749 22 C 2.317768 6.443164 7.921002 7.769477 4.746033 23 C 7.395146 5.195934 4.988351 14.526016 4.326239 24 C 2.450795 6.919120 8.862102 5.400645 5.557335 25 C 6.582839 1.328216 1.355050 12.298564 4.068039 26 C 3.741173 8.000819 9.856681 4.835828 6.807483 27 C 2.832405 6.926038 9.045109 4.838266 5.693700 28 C 4.876674 8.935375 10.883195 3.515067 7.930555 29 C 4.216990 7.983265 10.151245 3.516476 6.993788 30 C 5.076207 8.935588 11.027031 2.593290 8.020752 31 C 6.467120 10.104906 12.226483 1.169046 9.345558 32 H 3.324040 4.947183 5.917422 10.936337 2.138342 33 H 3.084280 2.717811 4.224582 9.604901 2.159665 34 H 4.037037 3.308239 3.924838 11.153276 2.202449 35 H 2.743694 5.335434 7.079620 9.256720 2.812323 36 H 4.020951 5.490824 6.759185 11.002988 2.756682 37 H 3.187647 6.413274 7.840380 10.020124 3.494225 38 H 3.838275 2.038673 4.131247 9.866697 1.932921 39 H 5.240009 3.573864 4.855018 11.538843 2.711059 40 H 7.610919 5.825229 5.183177 15.114439 4.721246 41 H 7.551752 5.213480 5.541957 13.995819 4.712569 42 H 6.457242 3.238486 2.154394 13.233515 3.899448 43 H 3.360556 7.262904 8.640215 7.730283 5.754007 44 H 7.314647 2.102199 2.147201 12.561989 4.908989 45 H 4.100114 8.276416 9.963814 5.639505 7.050079 46 H 2.452200 6.297019 8.460649 5.658890 4.963698 47 H 5.843761 9.823153 11.703645 3.494216 8.888558 48 H 4.849093 8.241503 10.472128 3.496450 7.363031 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054448 0.000000 15 C 1.500933 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076510 1.394687 3.840831 4.498466 17 C 3.554208 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443556 5.892078 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860580 5.836916 20 C 4.733896 4.810156 2.440669 4.650780 6.150311 21 C 4.799307 2.533271 3.409326 5.987163 5.401161 22 C 3.907438 4.472045 6.144194 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174816 6.523877 24 C 4.929267 5.612280 7.043203 5.291772 3.578521 25 C 5.597457 3.470963 4.016398 6.502306 6.177640 26 C 6.158812 6.676640 8.310785 6.602594 4.722288 27 C 5.217985 5.990164 7.112416 5.282628 4.125630 28 C 7.352488 7.846721 9.432076 7.661890 5.971454 29 C 6.581232 7.269509 8.390757 6.553406 5.510041 30 C 7.543391 8.116185 9.476992 7.649440 6.310358 31 C 8.914994 9.452435 10.782005 8.945767 7.717238 32 H 1.096379 2.809302 2.637340 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636239 34 H 2.731749 1.090952 2.896847 4.205598 3.037659 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700145 3.759547 3.739741 39 H 3.730398 3.896516 2.129708 3.573047 4.903322 40 H 5.176672 5.056831 3.427832 5.653406 6.488454 41 H 5.612640 5.724445 3.426226 5.347134 7.002658 42 H 4.941217 2.867765 3.712232 6.209788 5.539170 43 H 4.943453 5.324438 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810885 7.231134 7.034321 45 H 6.338840 6.761347 8.540904 6.942070 4.844964 46 H 4.567544 5.471493 6.301935 4.475493 3.721918 47 H 8.291873 8.708197 10.399957 8.656251 6.867475 48 H 7.049920 7.769067 8.674543 6.855083 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395873 4.142371 6.901444 4.112377 4.757988 22 C 6.637474 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777551 1.464053 9.279222 9.145913 25 C 4.555269 4.141207 7.402562 5.147151 4.772818 26 C 9.119376 9.112919 2.504135 10.485825 10.482033 27 C 8.177470 7.608718 2.480616 9.467586 8.970193 28 C 10.328998 10.123769 3.773060 11.685437 11.502517 29 C 9.504393 8.787961 3.757788 10.777394 10.137611 30 C 10.511773 9.987391 4.271285 11.827915 11.355520 31 C 11.860747 11.211998 5.695518 13.161788 12.568879 32 H 2.769801 3.845163 4.308265 3.996910 4.817426 33 H 4.133941 4.468126 3.674708 5.458588 5.720900 34 H 2.955156 4.205162 4.693664 4.242411 5.208819 35 H 4.558665 3.783999 4.074852 5.578107 4.945088 36 H 3.377299 2.952940 5.332104 4.160198 3.806467 37 H 4.572871 4.587811 4.289062 5.535648 5.543292 38 H 3.977922 2.869582 4.925987 5.027860 4.181230 39 H 3.351148 1.084853 6.558332 3.869978 2.150147 40 H 2.153824 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303271 4.634474 7.132643 3.951463 5.137388 43 H 7.549012 8.268457 2.220627 8.900425 9.533498 44 H 5.435700 4.670061 8.140785 5.901956 5.185265 45 H 9.208058 9.472201 2.734129 10.582420 10.820462 46 H 7.442717 6.680478 2.669893 8.682170 8.022867 47 H 11.245544 11.139760 4.649465 12.613174 12.519471 48 H 9.872263 8.904762 4.627747 11.087068 10.215582 21 22 23 24 25 21 C 0.000000 22 C 6.811105 0.000000 23 C 4.722874 8.821897 0.000000 24 C 7.996778 2.533622 9.796993 0.000000 25 C 2.085475 7.657780 5.221341 8.220967 0.000000 26 C 8.975488 3.014771 11.080918 1.403953 9.264535 27 C 8.321535 3.777363 9.792279 1.403565 8.229484 28 C 10.092222 4.397544 12.196664 2.425998 10.185464 29 C 9.513380 4.954632 11.033941 2.425622 9.250070 30 C 10.345822 5.213842 12.184909 2.807356 10.186932 31 C 11.616272 6.613816 13.459097 4.231600 11.321727 32 H 4.772646 4.222299 4.852611 5.680371 5.927181 33 H 3.264011 3.769293 6.109435 4.736193 3.892636 34 H 2.652282 4.406689 5.197036 5.998946 4.134156 35 H 6.309800 4.890730 5.710080 4.854157 6.499099 36 H 5.958636 5.810163 4.312571 6.358183 6.442499 37 H 6.869786 4.717846 5.938925 5.299188 7.528154 38 H 3.745074 5.584295 5.076467 5.663490 3.233276 39 H 4.629566 7.201733 3.375180 7.383947 4.209395 40 H 4.574244 8.514416 2.162356 10.004797 5.852253 41 H 5.586787 9.381021 2.143888 9.809198 5.274921 42 H 1.081554 6.846027 4.821672 8.337679 3.146735 43 H 7.523380 1.080755 9.788469 2.939535 8.433292 44 H 3.129727 8.504563 5.764405 8.833673 1.080923 45 H 9.005020 2.708028 11.298374 2.163430 9.504581 46 H 7.782754 4.046318 8.907660 2.146451 7.601027 47 H 10.900593 5.056251 13.175969 3.410023 11.046198 48 H 9.934456 5.899853 11.211954 3.409771 9.474770 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735352 5.166379 6.872737 6.404060 7.171919 34 H 6.956584 6.575478 8.215451 7.894663 8.640311 35 H 6.226719 4.586531 7.153573 5.775486 6.968959 36 H 7.682809 6.278816 8.727842 7.515739 8.663369 37 H 6.519633 5.389826 7.583612 6.632980 7.641421 38 H 6.927846 5.446736 7.823046 6.541515 7.662189 39 H 8.748700 7.039743 9.653299 8.129162 9.385668 40 H 11.154117 10.297141 12.400799 11.633083 12.630125 41 H 11.172548 9.499905 12.119434 10.590052 11.862575 42 H 9.256853 8.806839 10.449855 10.052402 10.822179 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877917 8.708831 10.700173 9.626705 10.592051 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496295 3.322719 0.000000 34 H 10.015304 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501376 4.733328 4.522685 1.773713 37 H 8.933015 2.490406 4.906461 4.844690 1.770885 38 H 8.846694 4.030152 2.546843 3.489040 3.451411 39 H 10.543550 4.291761 4.499010 4.655550 3.447618 40 H 13.989544 4.534224 6.139616 4.712630 6.464805 41 H 13.013341 5.791105 6.570405 6.212673 5.494455 42 H 12.137111 4.677309 3.659668 2.547464 6.692968 43 H 6.614332 5.159862 4.579377 5.161724 5.956006 44 H 11.643554 6.868879 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836679 6.879806 6.724147 46 H 4.597562 5.566275 4.771423 6.149450 3.667674 47 H 2.672229 8.948435 7.712740 9.011777 8.193166 48 H 2.672943 8.043782 6.960580 8.488086 5.961140 36 37 38 39 40 36 H 0.000000 37 H 1.771866 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083327 4.625391 2.398788 0.000000 40 H 4.981851 6.206338 6.002942 4.952652 0.000000 41 H 4.464243 6.232585 4.736019 2.502791 4.298688 42 H 6.172137 6.983529 4.554548 5.284777 4.175702 43 H 6.857747 5.700977 6.556984 8.253641 9.350876 44 H 7.131935 8.289312 3.756048 4.579038 6.635397 45 H 8.023996 6.801493 7.374103 9.220030 11.163681 46 H 5.405976 4.698915 4.639164 6.058599 9.561181 47 H 9.732453 8.534012 8.815034 10.695679 13.291427 48 H 7.733718 6.990717 6.712415 8.144527 11.997704 41 42 43 44 45 41 H 0.000000 42 H 6.054770 0.000000 43 H 10.419955 7.491928 0.000000 44 H 5.486370 4.162770 9.282235 0.000000 45 H 11.585197 9.171552 2.222066 10.192531 0.000000 46 H 8.503493 8.320232 4.795484 8.055586 4.295547 47 H 13.159177 11.216399 4.678928 11.566472 2.457333 48 H 10.562768 10.552441 6.336886 9.750816 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933908 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2923580292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3295 2941. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000962 -0.000004695 -0.000002088 2 9 -0.000000634 -0.000003238 -0.000002971 3 9 0.000000645 0.000002522 -0.000004156 4 8 0.000000421 0.000002116 0.000000572 5 7 -0.000000333 -0.000001615 0.000002917 6 7 0.000000030 -0.000000338 -0.000001047 7 7 0.000000050 0.000000314 0.000004436 8 7 -0.000000422 -0.000001624 0.000004905 9 7 0.000000566 0.000003261 0.000004632 10 6 0.000000074 0.000000164 -0.000000620 11 6 -0.000000104 -0.000000505 -0.000002838 12 6 -0.000000452 -0.000002018 0.000001163 13 6 0.000000248 0.000000773 -0.000001438 14 6 0.000000415 0.000001704 -0.000004433 15 6 -0.000000221 -0.000001582 -0.000001986 16 6 -0.000000354 -0.000000968 -0.000002629 17 6 0.000000704 0.000003148 -0.000001468 18 6 -0.000000469 -0.000001864 -0.000000447 19 6 0.000000045 -0.000000378 -0.000003681 20 6 0.000000664 0.000003717 -0.000002291 21 6 -0.000000658 -0.000002722 0.000003282 22 6 -0.000000855 -0.000004289 -0.000000920 23 6 0.000000395 0.000001891 -0.000003135 24 6 -0.000000233 -0.000000799 0.000000643 25 6 -0.000000023 0.000000211 0.000005761 26 6 -0.000000446 -0.000002222 0.000001336 27 6 0.000000333 0.000001718 0.000001047 28 6 -0.000000235 -0.000001173 0.000002243 29 6 0.000000563 0.000002769 0.000002127 30 6 0.000000195 0.000001311 0.000002731 31 6 0.000000528 0.000002423 0.000003721 32 1 -0.000000351 -0.000001891 -0.000003896 33 1 -0.000000426 -0.000002154 0.000002154 34 1 -0.000000777 -0.000003729 0.000000276 35 1 0.000000684 0.000003101 -0.000003384 36 1 0.000000551 0.000002480 -0.000005090 37 1 0.000000329 0.000001223 -0.000006033 38 1 0.000000414 0.000002284 0.000002233 39 1 0.000000970 0.000004499 -0.000000604 40 1 -0.000000284 -0.000001791 -0.000004449 41 1 0.000001183 0.000005572 -0.000002111 42 1 -0.000000936 -0.000004385 0.000002256 43 1 -0.000001180 -0.000005792 -0.000000557 44 1 0.000000245 0.000001524 0.000007022 45 1 -0.000000879 -0.000004157 0.000000991 46 1 0.000000572 0.000002806 0.000000619 47 1 -0.000000514 -0.000002299 0.000002796 48 1 0.000000926 0.000004696 0.000002412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007022 RMS 0.000002395 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 0.000000029 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 71 DE= -1.23D-11 DEPred=-1.36D-12 R= 9.01D+00 Trust test= 9.01D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00281 0.00486 0.00517 Eigenvalues --- 0.00691 0.00993 0.01313 0.01511 0.01566 Eigenvalues --- 0.01579 0.01803 0.01884 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02131 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02250 0.02259 0.02268 0.02285 0.02344 Eigenvalues --- 0.02378 0.02460 0.03098 0.03351 0.03949 Eigenvalues --- 0.04831 0.04997 0.05295 0.05507 0.05636 Eigenvalues --- 0.05682 0.05834 0.05997 0.06382 0.06593 Eigenvalues --- 0.07281 0.08340 0.08405 0.09408 0.12003 Eigenvalues --- 0.14545 0.15733 0.15867 0.15959 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16013 Eigenvalues --- 0.16026 0.16095 0.16153 0.16398 0.17241 Eigenvalues --- 0.18172 0.19147 0.20097 0.21060 0.22024 Eigenvalues --- 0.22436 0.22926 0.23446 0.23844 0.24125 Eigenvalues --- 0.24300 0.24552 0.24745 0.24964 0.24987 Eigenvalues --- 0.25141 0.25741 0.26111 0.26772 0.26940 Eigenvalues --- 0.27862 0.28331 0.29861 0.31561 0.32272 Eigenvalues --- 0.33005 0.33505 0.33827 0.34062 0.34426 Eigenvalues --- 0.34460 0.34522 0.34577 0.34908 0.35364 Eigenvalues --- 0.35374 0.35458 0.35492 0.35519 0.35583 Eigenvalues --- 0.35689 0.35869 0.35992 0.36549 0.36612 Eigenvalues --- 0.37861 0.40957 0.41480 0.42163 0.42328 Eigenvalues --- 0.43264 0.43406 0.45026 0.45528 0.46073 Eigenvalues --- 0.46501 0.46730 0.47065 0.47350 0.47466 Eigenvalues --- 0.48012 0.49110 0.50778 0.51143 0.51359 Eigenvalues --- 0.52461 0.53033 0.54423 0.55500 0.59686 Eigenvalues --- 0.63297 0.64027 1.22687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-6.61226368D-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= 1.01029044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 -0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 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0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D103 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D104 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D105 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D106 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D107 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D108 -3.13974 -0.00000 0.00000 0.00000 0.00000 -3.13974 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D111 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D112 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00147 D113 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D114 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D117 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D120 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.798406D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472898 2.591664 2 9 0 -3.556752 -1.012208 1.734254 3 9 0 -6.955567 -0.992643 -1.493795 4 8 0 -0.810247 0.377283 -1.214068 5 7 0 -2.235621 1.998447 0.849179 6 7 0 1.595688 -1.030317 0.201465 7 7 0 -2.017950 2.782755 -0.241231 8 7 0 -3.912015 3.418884 0.836699 9 7 0 8.778249 0.623467 -1.724933 10 6 0 -1.520869 -0.153327 -0.117484 11 6 0 -0.845205 -1.510788 0.243363 12 6 0 -1.409799 0.829737 1.070457 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756612 -2.417714 -0.979193 15 6 0 0.511450 -1.321221 0.856837 16 6 0 -3.938724 -0.807457 0.446722 17 6 0 -3.444479 -0.186692 -1.787140 18 6 0 2.682266 -0.902062 1.038021 19 6 0 -5.273558 -1.016218 0.142529 20 6 0 -4.773422 -0.384851 -2.146438 21 6 0 -3.372121 2.383633 1.460537 22 6 0 2.406595 -1.104598 2.371479 23 6 0 -5.667465 -0.797248 -1.169841 24 6 0 3.989624 -0.576474 0.465083 25 6 0 -3.052094 3.614793 -0.192047 26 6 0 5.137299 -0.464389 1.265935 27 6 0 4.112198 -0.369042 -0.917647 28 6 0 6.366366 -0.156425 0.710284 29 6 0 5.337374 -0.060806 -1.484608 30 6 0 6.477968 0.048459 -0.674588 31 6 0 7.741155 0.364458 -1.251627 32 1 0 -1.489420 -1.977498 0.997826 33 1 0 -0.366614 1.145280 1.165274 34 1 0 -1.728065 0.376280 2.010276 35 1 0 -0.107645 -1.970309 -1.733200 36 1 0 -1.745554 -2.573575 -1.417950 37 1 0 -0.345411 -3.391303 -0.703503 38 1 0 -1.053967 1.317885 -1.280980 39 1 0 -2.721840 0.130886 -2.531348 40 1 0 -5.976835 -1.334803 0.901658 41 1 0 -5.117813 -0.224570 -3.161368 42 1 0 -3.750060 1.889221 2.345114 43 1 0 3.078934 -1.066116 3.216766 44 1 0 -3.177403 4.395985 -0.928545 45 1 0 5.071038 -0.621843 2.338293 46 1 0 3.225986 -0.453637 -1.537171 47 1 0 7.247357 -0.072887 1.337910 48 1 0 5.422591 0.097769 -2.554609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414895 0.000000 3 F 8.734407 4.687497 0.000000 4 O 4.509946 4.262227 6.302374 0.000000 5 N 4.898725 3.404819 6.059212 2.986109 0.000000 6 N 2.573896 5.375631 8.717758 3.126275 4.926649 7 N 5.813323 4.546669 6.340553 2.862037 1.360704 8 N 6.981351 4.535019 5.844313 4.803951 2.197292 9 N 9.353522 12.914862 15.818288 9.605251 11.393943 10 C 3.772980 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504115 2.905649 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836820 14 C 3.988998 4.144759 6.381434 2.805362 5.003288 15 C 1.757641 4.173203 7.835164 2.986712 4.308904 16 C 5.198379 1.358515 3.591830 3.734863 3.306906 17 C 6.198210 3.618604 3.614326 2.754207 3.631301 18 C 2.544640 6.278711 9.965246 4.348135 5.712637 19 C 6.517990 2.341159 2.346757 4.868609 4.337813 20 C 7.357734 4.115049 2.357353 4.142092 4.592850 21 C 5.756747 3.411854 5.741812 4.212143 1.346759 22 C 1.711739 5.998008 10.129312 5.039860 5.787611 23 C 7.468803 3.596538 1.342510 4.997404 4.865173 24 C 3.977970 7.664754 11.126887 5.173776 6.747697 25 C 6.934396 5.037306 6.177387 4.068399 2.088864 26 C 4.693328 8.723873 12.415015 6.498625 7.784548 27 C 4.984116 8.139965 11.100282 4.987517 7.001534 28 C 6.068092 10.012450 13.528900 7.449278 8.868875 29 C 6.297498 9.506404 12.328212 6.169146 8.187633 30 C 6.767432 10.374157 13.498699 7.315548 9.058198 31 C 8.187175 11.766622 14.761234 8.551494 10.325665 32 H 2.794236 2.397492 6.087436 3.301325 4.048092 33 H 3.183580 3.893003 7.419951 2.539271 2.078700 34 H 3.145768 2.312615 6.440439 3.352430 2.058442 35 H 4.436957 4.983727 6.921501 2.504862 5.191144 36 H 4.849107 3.956601 5.445121 3.102247 5.126736 37 H 3.967022 4.681395 7.076178 3.831317 5.918878 38 H 5.102781 4.559046 6.341350 0.973965 2.529239 39 H 6.392781 4.494340 4.501476 2.334550 3.892576 40 H 6.936781 2.579551 2.610208 5.839620 5.010987 41 H 8.311510 5.198500 2.597706 4.765431 5.416025 42 H 5.622346 2.971331 5.772144 4.857595 2.131497 43 H 2.445901 6.799491 11.085395 6.069713 6.575827 44 H 7.890267 6.040113 6.605403 4.672785 3.129768 45 H 4.411811 8.657714 12.627812 6.943128 7.903837 46 H 4.921289 7.551142 10.195903 4.133521 6.444883 47 H 6.764165 10.852106 14.511636 8.464055 9.718855 48 H 7.126625 10.012742 12.471293 6.381493 8.593402 6 7 8 9 10 6 N 0.000000 7 N 5.271991 0.000000 8 N 7.108706 2.270259 0.000000 9 N 7.618083 11.109537 13.244588 0.000000 10 C 3.253271 2.980433 4.403264 10.452710 0.000000 11 C 2.488086 4.477128 5.836011 10.051871 1.558663 12 C 3.639767 2.429950 3.608241 10.566602 1.545948 13 C 4.677496 3.326719 4.136430 11.873860 1.529561 14 C 2.975255 5.401893 6.878947 10.035860 2.540488 15 C 1.299888 4.944314 6.483521 8.876221 2.538425 16 C 5.544325 4.129440 4.244379 12.980178 2.567535 17 C 5.483570 3.639016 4.483671 12.249706 2.547378 18 C 1.377290 6.107897 7.886421 6.864559 4.422911 19 C 6.869514 5.017814 4.691035 14.269873 3.859386 20 C 6.818713 4.610442 4.910146 13.595667 3.840489 21 C 6.157877 2.211129 1.323783 12.683726 3.514748 22 C 2.317768 6.443164 7.921001 7.769477 4.746033 23 C 7.395147 5.195931 4.988344 14.526019 4.326239 24 C 2.450795 6.919122 8.862103 5.400645 5.557335 25 C 6.582840 1.328216 1.355050 12.298569 4.068038 26 C 3.741173 8.000818 9.856680 4.835828 6.807482 27 C 2.832404 6.926044 9.045115 4.838266 5.693702 28 C 4.876674 8.935375 10.883194 3.515067 7.930554 29 C 4.216990 7.983271 10.151251 3.516476 6.993790 30 C 5.076207 8.935592 11.027034 2.593290 8.020753 31 C 6.467120 10.104910 12.226487 1.169046 9.345559 32 H 3.324040 4.947183 5.917420 10.936337 2.138342 33 H 3.084280 2.717811 4.224583 9.604900 2.159665 34 H 4.037035 3.308238 3.924838 11.153274 2.202448 35 H 2.743695 5.335434 7.079619 9.256720 2.812323 36 H 4.020951 5.490824 6.759183 11.002988 2.756682 37 H 3.187647 6.413274 7.840378 10.020124 3.494225 38 H 3.838277 2.038673 4.131247 9.866701 1.932921 39 H 5.240010 3.573864 4.855017 11.538847 2.711059 40 H 7.610919 5.825225 5.183169 15.114440 4.721246 41 H 7.551753 5.213478 5.541953 13.995823 4.712569 42 H 6.457241 3.238486 2.154394 13.233516 3.899447 43 H 3.360556 7.262904 8.640214 7.730283 5.754007 44 H 7.314648 2.102199 2.147200 12.561996 4.908988 45 H 4.100114 8.276412 9.963809 5.639505 7.050077 46 H 2.452199 6.297028 8.460657 5.658890 4.963701 47 H 5.843761 9.823151 11.703643 3.494216 8.888557 48 H 4.849093 8.241512 10.472136 3.496450 7.363034 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840833 4.498466 17 C 3.554208 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443555 5.892077 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860582 5.836916 20 C 4.733896 4.810156 2.440669 4.650781 6.150311 21 C 4.799305 2.533271 3.409322 5.987162 5.401160 22 C 3.907438 4.472043 6.144193 4.791362 2.435700 23 C 5.075478 5.078753 2.796742 5.174818 6.523877 24 C 4.929267 5.612279 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016395 6.502305 6.177640 26 C 6.158812 6.676636 8.310784 6.602595 4.722288 27 C 5.217985 5.990165 7.112418 5.282627 4.125630 28 C 7.352488 7.846718 9.432076 7.661891 5.971454 29 C 6.581232 7.269510 8.390759 6.553406 5.510041 30 C 7.543391 8.116185 9.476994 7.649440 6.310358 31 C 8.914995 9.452435 10.782006 8.945767 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176812 2.636239 34 H 2.731748 1.090952 2.896847 4.205598 3.037657 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229353 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739742 39 H 3.730397 3.896516 2.129708 3.573047 4.903323 40 H 5.176673 5.056831 3.427832 5.653408 6.488454 41 H 5.612640 5.724445 3.426226 5.347135 7.002659 42 H 4.941214 2.867765 3.712228 6.209786 5.539167 43 H 4.943453 5.324436 7.137459 5.843312 3.496614 44 H 6.457745 4.454050 4.810882 7.231134 7.034321 45 H 6.338840 6.761342 8.540902 6.942072 4.844964 46 H 4.567544 5.471496 6.301939 4.475491 3.721918 47 H 8.291873 8.708193 10.399956 8.656252 6.867475 48 H 7.049920 7.769069 8.674546 6.855081 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395867 4.142368 6.901443 4.112371 4.757984 22 C 6.637473 7.236831 1.376635 7.997548 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777552 1.464053 9.279222 9.145914 25 C 4.555264 4.141205 7.402563 5.147145 4.772815 26 C 9.119375 9.112919 2.504135 10.485824 10.482033 27 C 8.177472 7.608721 2.480616 9.467588 8.970196 28 C 10.328997 10.123770 3.773060 11.685436 11.502518 29 C 9.504395 8.787964 3.757788 10.777396 10.137615 30 C 10.511774 9.987393 4.271285 11.827915 11.355522 31 C 11.860748 11.212000 5.695518 13.161789 12.568882 32 H 2.769801 3.845162 4.308265 3.996910 4.817425 33 H 4.133941 4.468126 3.674707 5.458588 5.720900 34 H 2.955157 4.205162 4.693661 4.242412 5.208819 35 H 4.558667 3.784000 4.074853 5.578109 4.945090 36 H 3.377302 2.952940 5.332104 4.160200 3.806468 37 H 4.572873 4.587812 4.289063 5.535651 5.543293 38 H 3.977921 2.869581 4.925989 5.027859 4.181229 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303265 4.634471 7.132641 3.951456 5.137384 43 H 7.549011 8.268456 2.220627 8.900423 9.533497 44 H 5.435695 4.670059 8.140787 5.901950 5.185262 45 H 9.208056 9.472200 2.734129 10.582418 10.820461 46 H 7.442720 6.680482 2.669893 8.682173 8.022871 47 H 11.245542 11.139760 4.649465 12.613173 12.519471 48 H 9.872266 8.904766 4.627747 11.087070 10.215587 21 22 23 24 25 21 C 0.000000 22 C 6.811103 0.000000 23 C 4.722869 8.821896 0.000000 24 C 7.996778 2.533622 9.796994 0.000000 25 C 2.085474 7.657780 5.221336 8.220969 0.000000 26 C 8.975485 3.014771 11.080918 1.403953 9.264534 27 C 8.321539 3.777363 9.792281 1.403565 8.229491 28 C 10.092220 4.397544 12.196664 2.425998 10.185464 29 C 9.513384 4.954632 11.033944 2.425622 9.250077 30 C 10.345823 5.213842 12.184910 2.807356 10.186936 31 C 11.616274 6.613816 13.459099 4.231600 11.321732 32 H 4.772643 4.222299 4.852610 5.680370 5.927180 33 H 3.264012 3.769292 6.109435 4.736192 3.892636 34 H 2.652282 4.406685 5.197037 5.998944 4.134156 35 H 6.309799 4.890731 5.710082 4.854157 6.499099 36 H 5.958634 5.810163 4.312573 6.358183 6.442498 37 H 6.869784 4.717846 5.938927 5.299188 7.528154 38 H 3.745073 5.584296 5.076466 5.663492 3.233276 39 H 4.629565 7.201733 3.375180 7.383949 4.209395 40 H 4.574237 8.514414 2.162356 10.004797 5.852247 41 H 5.586785 9.381021 2.143888 9.809200 5.274919 42 H 1.081554 6.846024 4.821666 8.337678 3.146735 43 H 7.523378 1.080755 9.788468 2.939534 8.433292 44 H 3.129727 8.504563 5.764400 8.833675 1.080923 45 H 9.005014 2.708027 11.298372 2.163430 9.504577 46 H 7.782761 4.046318 8.907663 2.146451 7.601037 47 H 10.900589 5.056251 13.175969 3.410023 11.046196 48 H 9.934462 5.899852 11.211957 3.409771 9.474780 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512743 8.389324 33 H 5.735349 5.166380 6.872734 6.404061 7.171918 34 H 6.956579 6.575477 8.215447 7.894662 8.640309 35 H 6.226721 4.586530 7.153574 5.775486 6.968959 36 H 7.682810 6.278816 8.727843 7.515738 8.663369 37 H 6.519634 5.389824 7.583613 6.632978 7.641421 38 H 6.927846 5.446741 7.823047 6.541521 7.662193 39 H 8.748701 7.039746 9.653300 8.129166 9.385670 40 H 11.154115 10.297142 12.400798 11.633085 12.630126 41 H 11.172549 9.499909 12.119435 10.590056 11.862578 42 H 9.256849 8.806841 10.449852 10.052404 10.822179 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877917 8.708839 10.700174 9.626714 10.592056 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496294 3.322721 0.000000 34 H 10.015302 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705938 0.000000 36 H 9.932641 2.501376 4.733329 4.522686 1.773713 37 H 8.933014 2.490406 4.906461 4.844689 1.770885 38 H 8.846697 4.030152 2.546842 3.489039 3.451412 39 H 10.543553 4.291760 4.499010 4.655551 3.447618 40 H 13.989545 4.534224 6.139615 4.712631 6.464807 41 H 13.013345 5.791104 6.570404 6.212674 5.494456 42 H 12.137111 4.677306 3.659669 2.547463 6.692966 43 H 6.614332 5.159861 4.579377 5.161720 5.956007 44 H 11.643560 6.868877 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836674 6.879800 6.724149 46 H 4.597562 5.566275 4.771427 6.149452 3.667672 47 H 2.672229 8.948435 7.712736 9.011772 8.193168 48 H 2.672943 8.043782 6.960582 8.488087 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083326 4.625391 2.398788 0.000000 40 H 4.981854 6.206340 6.002940 4.952652 0.000000 41 H 4.464243 6.232585 4.736018 2.502791 4.298688 42 H 6.172134 6.983526 4.554548 5.284776 4.175694 43 H 6.857747 5.700977 6.556985 8.253641 9.350874 44 H 7.131934 8.289311 3.756048 4.579038 6.635390 45 H 8.023998 6.801497 7.374101 9.220029 11.163679 46 H 5.405974 4.698911 4.639172 6.058604 9.561184 47 H 9.732454 8.534014 8.815034 10.695680 13.291426 48 H 7.733717 6.990713 6.712423 8.144531 11.997706 41 42 43 44 45 41 H 0.000000 42 H 6.054767 0.000000 43 H 10.419955 7.491925 0.000000 44 H 5.486367 4.162769 9.282236 0.000000 45 H 11.585197 9.171546 2.222065 10.192527 0.000000 46 H 8.503497 8.320236 4.795484 8.055597 4.295547 47 H 13.159178 11.216395 4.678927 11.566471 2.457333 48 H 10.562774 10.552446 6.336886 9.750828 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933912 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925620226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2788 2570. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1460 486. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000994 -0.000004760 -0.000002060 2 9 -0.000000632 -0.000003249 -0.000003013 3 9 0.000000689 0.000002527 -0.000004146 4 8 0.000000509 0.000002041 0.000000585 5 7 -0.000000308 -0.000001749 0.000003137 6 7 0.000000017 -0.000000380 -0.000000955 7 7 0.000000056 0.000000488 0.000004411 8 7 -0.000000222 -0.000001717 0.000004921 9 7 0.000000626 0.000003281 0.000004604 10 6 0.000000103 0.000000144 -0.000000642 11 6 -0.000000106 -0.000000519 -0.000002864 12 6 -0.000000432 -0.000002056 0.000001182 13 6 0.000000253 0.000000726 -0.000001364 14 6 0.000000429 0.000001719 -0.000004420 15 6 -0.000000221 -0.000001522 -0.000002080 16 6 -0.000000411 -0.000001030 -0.000002599 17 6 0.000000643 0.000003144 -0.000001561 18 6 -0.000000498 -0.000001874 -0.000000551 19 6 0.000000080 -0.000000359 -0.000003701 20 6 0.000000638 0.000003708 -0.000002272 21 6 -0.000000801 -0.000002612 0.000003283 22 6 -0.000000822 -0.000004242 -0.000000897 23 6 0.000000346 0.000001891 -0.000003140 24 6 -0.000000200 -0.000000797 0.000000648 25 6 -0.000000187 0.000000271 0.000005643 26 6 -0.000000407 -0.000002202 0.000001311 27 6 0.000000399 0.000001729 0.000001015 28 6 -0.000000221 -0.000001142 0.000002114 29 6 0.000000673 0.000002768 0.000002213 30 6 0.000000288 0.000001345 0.000002652 31 6 0.000000189 0.000002326 0.000003880 32 1 -0.000000363 -0.000001878 -0.000003888 33 1 -0.000000443 -0.000002142 0.000002156 34 1 -0.000000775 -0.000003734 0.000000292 35 1 0.000000682 0.000003101 -0.000003387 36 1 0.000000548 0.000002489 -0.000005086 37 1 0.000000324 0.000001225 -0.000006037 38 1 0.000000406 0.000002320 0.000002218 39 1 0.000000981 0.000004497 -0.000000593 40 1 -0.000000279 -0.000001788 -0.000004452 41 1 0.000001189 0.000005573 -0.000002110 42 1 -0.000000893 -0.000004364 0.000002234 43 1 -0.000001170 -0.000005790 -0.000000538 44 1 0.000000255 0.000001556 0.000006992 45 1 -0.000000876 -0.000004164 0.000000999 46 1 0.000000576 0.000002813 0.000000622 47 1 -0.000000546 -0.000002310 0.000002789 48 1 0.000000909 0.000004694 0.000002459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006992 RMS 0.000002396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000044 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 72 Trust test= 0.00D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00102 0.00259 0.00283 0.00486 0.00517 Eigenvalues --- 0.00691 0.00993 0.01313 0.01510 0.01566 Eigenvalues --- 0.01580 0.01803 0.01884 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02250 0.02259 0.02268 0.02285 0.02342 Eigenvalues --- 0.02378 0.02460 0.03100 0.03351 0.03948 Eigenvalues --- 0.04829 0.04997 0.05294 0.05507 0.05636 Eigenvalues --- 0.05683 0.05833 0.05997 0.06376 0.06594 Eigenvalues --- 0.07277 0.08340 0.08405 0.09409 0.12006 Eigenvalues --- 0.14547 0.15734 0.15867 0.15960 0.15999 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16027 0.16096 0.16151 0.16397 0.17242 Eigenvalues --- 0.18159 0.19140 0.20132 0.21047 0.22023 Eigenvalues --- 0.22439 0.22922 0.23445 0.23846 0.24126 Eigenvalues --- 0.24299 0.24552 0.24743 0.24958 0.24986 Eigenvalues --- 0.25145 0.25731 0.26110 0.26771 0.26904 Eigenvalues --- 0.27865 0.28325 0.29860 0.31553 0.32272 Eigenvalues --- 0.32995 0.33521 0.33815 0.34065 0.34431 Eigenvalues --- 0.34459 0.34521 0.34578 0.34909 0.35367 Eigenvalues --- 0.35375 0.35460 0.35491 0.35514 0.35584 Eigenvalues --- 0.35689 0.35870 0.35996 0.36543 0.36610 Eigenvalues --- 0.37854 0.40953 0.41487 0.42171 0.42329 Eigenvalues --- 0.43256 0.43414 0.45020 0.45547 0.46065 Eigenvalues --- 0.46435 0.46730 0.47071 0.47351 0.47469 Eigenvalues --- 0.48020 0.49124 0.50808 0.51116 0.51361 Eigenvalues --- 0.52466 0.53032 0.54413 0.55479 0.59682 Eigenvalues --- 0.63296 0.64009 1.22679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.20379380D-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= 1.01540030D-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 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 -0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 -0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 -0.00000 0.00000 -0.00000 -0.00000 1.86573 A3 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A4 1.91125 -0.00000 0.00000 -0.00000 -0.00000 1.91125 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95266 0.00000 0.00000 0.00000 0.00000 1.95266 A7 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A8 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A9 1.86424 -0.00000 0.00000 -0.00000 -0.00000 1.86424 A10 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A11 1.93393 0.00000 0.00000 0.00000 0.00000 1.93393 A12 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A14 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A15 1.93646 -0.00000 0.00000 -0.00000 -0.00000 1.93646 A16 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A17 1.84973 0.00000 0.00000 0.00000 0.00000 1.84973 A18 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A19 1.90995 0.00000 0.00000 0.00000 0.00000 1.90995 A20 1.87927 0.00000 0.00000 0.00000 0.00000 1.87927 A21 1.93353 0.00000 0.00000 0.00000 0.00000 1.93353 A22 1.90104 -0.00000 0.00000 -0.00000 -0.00000 1.90104 A23 1.87626 -0.00000 0.00000 0.00000 0.00000 1.87626 A24 1.89497 -0.00000 0.00000 -0.00000 -0.00000 1.89497 A25 1.95703 -0.00000 0.00000 -0.00000 -0.00000 1.95703 A26 1.90013 0.00000 0.00000 -0.00000 -0.00000 1.90013 A27 2.14224 0.00000 0.00000 0.00000 0.00000 2.14224 A28 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A29 2.02935 -0.00000 0.00000 -0.00000 -0.00000 2.02935 A30 1.92286 -0.00000 0.00000 -0.00000 -0.00000 1.92286 A31 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A32 1.92802 -0.00000 0.00000 0.00000 0.00000 1.92802 A33 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A34 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A35 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11174 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A38 2.18477 0.00000 0.00000 0.00000 0.00000 2.18477 A39 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A40 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A41 2.16077 0.00000 0.00000 0.00000 0.00000 2.16077 A42 2.13342 -0.00000 0.00000 -0.00000 -0.00000 2.13342 A43 2.05424 0.00000 0.00000 -0.00000 -0.00000 2.05424 A44 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A47 2.20260 -0.00000 0.00000 -0.00000 -0.00000 2.20260 A48 2.04606 0.00000 0.00000 0.00000 0.00000 2.04606 A49 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A50 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A53 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A54 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A55 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A56 2.21480 0.00000 0.00000 0.00000 0.00000 2.21480 A57 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A58 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A59 2.24950 0.00000 0.00000 -0.00000 -0.00000 2.24950 A60 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A64 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A65 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A66 2.01711 -0.00000 0.00000 -0.00000 -0.00000 2.01711 A67 2.11502 -0.00000 0.00000 -0.00000 -0.00000 2.11502 A68 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A69 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A70 2.09655 0.00000 0.00000 -0.00000 -0.00000 2.09655 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.11008 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A73 2.07127 -0.00000 0.00000 -0.00000 -0.00000 2.07127 A74 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A75 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A78 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A79 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A80 2.08752 0.00000 0.00000 0.00000 0.00000 2.08752 A81 2.08666 0.00000 0.00000 0.00000 0.00000 2.08666 A82 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A83 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14198 D1 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D2 -3.12644 0.00000 0.00000 0.00000 0.00000 -3.12644 D3 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D4 -3.13876 -0.00000 0.00000 -0.00000 -0.00000 -3.13876 D5 -2.86609 -0.00000 0.00000 0.00000 0.00000 -2.86609 D6 -0.79098 -0.00000 0.00000 0.00000 0.00000 -0.79097 D7 1.33402 0.00000 0.00000 0.00000 0.00000 1.33403 D8 3.00406 -0.00000 0.00000 -0.00000 -0.00000 3.00406 D9 0.01699 -0.00000 0.00000 -0.00000 -0.00000 0.01699 D10 -1.03561 0.00000 0.00000 0.00000 0.00000 -1.03561 D11 1.04757 0.00000 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D121 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.297084D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472901 2.591664 2 9 0 -3.556752 -1.012211 1.734254 3 9 0 -6.955568 -0.992644 -1.493793 4 8 0 -0.810246 0.377281 -1.214069 5 7 0 -2.235618 1.998447 0.849177 6 7 0 1.595688 -1.030318 0.201465 7 7 0 -2.017946 2.782755 -0.241233 8 7 0 -3.912010 3.418888 0.836696 9 7 0 8.778247 0.623473 -1.724932 10 6 0 -1.520869 -0.153329 -0.117485 11 6 0 -0.845206 -1.510789 0.243363 12 6 0 -1.409799 0.829736 1.070456 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756613 -2.417716 -0.979192 15 6 0 0.511450 -1.321223 0.856837 16 6 0 -3.938724 -0.807459 0.446722 17 6 0 -3.444480 -0.186693 -1.787140 18 6 0 2.682265 -0.902063 1.038022 19 6 0 -5.273558 -1.016220 0.142530 20 6 0 -4.773423 -0.384851 -2.146437 21 6 0 -3.372119 2.383636 1.460534 22 6 0 2.406594 -1.104599 2.371479 23 6 0 -5.667466 -0.797249 -1.169840 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052089 3.614794 -0.192050 26 6 0 5.137299 -0.464392 1.265934 27 6 0 4.112196 -0.369037 -0.917646 28 6 0 6.366366 -0.156427 0.710284 29 6 0 5.337372 -0.060800 -1.484607 30 6 0 6.477966 0.048462 -0.674588 31 6 0 7.741153 0.364462 -1.251626 32 1 0 -1.489421 -1.977499 0.997827 33 1 0 -0.366613 1.145277 1.165274 34 1 0 -1.728066 0.376281 2.010276 35 1 0 -0.107646 -1.970311 -1.733200 36 1 0 -1.745555 -2.573577 -1.417949 37 1 0 -0.345413 -3.391305 -0.703502 38 1 0 -1.053965 1.317882 -1.280981 39 1 0 -2.721841 0.130885 -2.531347 40 1 0 -5.976834 -1.334804 0.901659 41 1 0 -5.117815 -0.224570 -3.161367 42 1 0 -3.750058 1.889225 2.345112 43 1 0 3.078933 -1.066117 3.216766 44 1 0 -3.177395 4.395987 -0.928549 45 1 0 5.071039 -0.621851 2.338292 46 1 0 3.225983 -0.453630 -1.537169 47 1 0 7.247357 -0.072891 1.337910 48 1 0 5.422589 0.097779 -2.554607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414895 0.000000 3 F 8.734407 4.687497 0.000000 4 O 4.509946 4.262227 6.302374 0.000000 5 N 4.898726 3.404822 6.059213 2.986109 0.000000 6 N 2.573897 5.375631 8.717758 3.126274 4.926648 7 N 5.813324 4.546674 6.340557 2.862037 1.360704 8 N 6.981353 4.535025 5.844317 4.803951 2.197292 9 N 9.353521 12.914860 15.818287 9.605248 11.393938 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134297 6.373595 2.385401 3.822957 12 C 3.504116 2.905650 6.375892 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420969 2.836822 14 C 3.988998 4.144757 6.381434 2.805361 5.003288 15 C 1.757641 4.173202 7.835164 2.986712 4.308904 16 C 5.198379 1.358515 3.591830 3.734864 3.306909 17 C 6.198211 3.618605 3.614326 2.754208 3.631302 18 C 2.544641 6.278711 9.965246 4.348134 5.712635 19 C 6.517990 2.341159 2.346757 4.868609 4.337816 20 C 7.357735 4.115050 2.357352 4.142092 4.592850 21 C 5.756750 3.411860 5.741814 4.212143 1.346759 22 C 1.711739 5.998007 10.129311 5.039859 5.787611 23 C 7.468803 3.596538 1.342510 4.997405 4.865175 24 C 3.977970 7.664753 11.126887 5.173775 6.747694 25 C 6.934398 5.037311 6.177392 4.068399 2.088865 26 C 4.693328 8.723873 12.415015 6.498625 7.784547 27 C 4.984116 8.139964 11.100281 4.987514 7.001528 28 C 6.068092 10.012449 13.528900 7.449278 8.868873 29 C 6.297498 9.506403 12.328212 6.169143 8.187627 30 C 6.767432 10.374156 13.498698 7.315546 9.058193 31 C 8.187175 11.766621 14.761233 8.551492 10.325660 32 H 2.794236 2.397491 6.087436 3.301325 4.048093 33 H 3.183580 3.893003 7.419951 2.539271 2.078700 34 H 3.145771 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983726 6.921502 2.504862 5.191144 36 H 4.849107 3.956599 5.445121 3.102246 5.126736 37 H 3.967021 4.681393 7.076177 3.831317 5.918878 38 H 5.102781 4.559047 6.341351 0.973965 2.529238 39 H 6.392782 4.494341 4.501476 2.334551 3.892576 40 H 6.936780 2.579551 2.610208 5.839621 5.010990 41 H 8.311511 5.198500 2.597706 4.765432 5.416025 42 H 5.622349 2.971337 5.772145 4.857596 2.131497 43 H 2.445901 6.799490 11.085395 6.069713 6.575826 44 H 7.890268 6.040118 6.605409 4.672784 3.129768 45 H 4.411811 8.657714 12.627812 6.943129 7.903838 46 H 4.921289 7.551140 10.195902 4.133516 6.444876 47 H 6.764164 10.852105 14.511636 8.464055 9.718854 48 H 7.126625 10.012740 12.471291 6.381489 8.593394 6 7 8 9 10 6 N 0.000000 7 N 5.271988 0.000000 8 N 7.108705 2.270258 0.000000 9 N 7.618083 11.109529 13.244580 0.000000 10 C 3.253271 2.980434 4.403265 10.452708 0.000000 11 C 2.488086 4.477128 5.836012 10.051870 1.558663 12 C 3.639766 2.429950 3.608242 10.566599 1.545948 13 C 4.677496 3.326721 4.136433 11.873858 1.529561 14 C 2.975255 5.401893 6.878948 10.035861 2.540488 15 C 1.299888 4.944314 6.483521 8.876221 2.538425 16 C 5.544324 4.129444 4.244384 12.980177 2.567535 17 C 5.483570 3.639018 4.483672 12.249705 2.547379 18 C 1.377290 6.107894 7.886419 6.864558 4.422911 19 C 6.869513 5.017818 4.691040 14.269871 3.859386 20 C 6.818713 4.610444 4.910147 13.595667 3.840490 21 C 6.157876 2.211129 1.323783 12.683720 3.514748 22 C 2.317768 6.443163 7.921000 7.769477 4.746033 23 C 7.395147 5.195935 4.988348 14.526018 4.326239 24 C 2.450795 6.919118 8.862100 5.400644 5.557334 25 C 6.582838 1.328216 1.355050 12.298560 4.068039 26 C 3.741173 8.000816 9.856678 4.835828 6.807482 27 C 2.832405 6.926036 9.045107 4.838266 5.693700 28 C 4.876674 8.935371 10.883191 3.515066 7.930554 29 C 4.216990 7.983263 10.151243 3.516476 6.993788 30 C 5.076207 8.935585 11.027028 2.593289 8.020752 31 C 6.467119 10.104902 12.226480 1.169046 9.345558 32 H 3.324040 4.947184 5.917422 10.936337 2.138342 33 H 3.084278 2.717811 4.224583 9.604897 2.159665 34 H 4.037035 3.308239 3.924839 11.153272 2.202448 35 H 2.743695 5.335434 7.079619 9.256721 2.812323 36 H 4.020952 5.490824 6.759185 11.002989 2.756681 37 H 3.187648 6.413274 7.840379 10.020126 3.494225 38 H 3.838275 2.038673 4.131246 9.866696 1.932921 39 H 5.240011 3.573864 4.855015 11.538846 2.711059 40 H 7.610918 5.825230 5.183176 15.114438 4.721246 41 H 7.551754 5.213480 5.541954 13.995823 4.712570 42 H 6.457241 3.238486 2.154394 13.233511 3.899448 43 H 3.360556 7.262903 8.640213 7.730282 5.754007 44 H 7.314646 2.102199 2.147200 12.561985 4.908989 45 H 4.100114 8.276412 9.963810 5.639504 7.050078 46 H 2.452200 6.297018 8.460648 5.658890 4.963698 47 H 5.843761 9.823149 11.703641 3.494216 8.888557 48 H 4.849093 8.241501 10.472126 3.496449 7.363031 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076510 1.394687 3.840832 4.498466 17 C 3.554208 3.652247 1.396527 3.585369 4.891539 18 C 3.666754 4.443554 5.892077 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860581 5.836916 20 C 4.733896 4.810156 2.440669 4.650781 6.150312 21 C 4.799306 2.533272 3.409324 5.987163 5.401160 22 C 3.907438 4.472043 6.144193 4.791362 2.435700 23 C 5.075478 5.078753 2.796743 5.174818 6.523877 24 C 4.929267 5.612278 7.043203 5.291773 3.578520 25 C 5.597457 3.470963 4.016398 6.502306 6.177640 26 C 6.158812 6.676637 8.310784 6.602595 4.722287 27 C 5.217986 5.990162 7.112417 5.282629 4.125630 28 C 7.352488 7.846718 9.432076 7.661891 5.971454 29 C 6.581233 7.269506 8.390757 6.553408 5.510041 30 C 7.543391 8.116182 9.476993 7.649442 6.310358 31 C 8.914994 9.452432 10.782005 8.945768 7.717238 32 H 1.096379 2.809303 2.637339 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896846 4.205598 3.037658 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730223 38 H 3.220029 2.427789 2.700145 3.759546 3.739742 39 H 3.730398 3.896516 2.129708 3.573048 4.903324 40 H 5.176672 5.056831 3.427832 5.653407 6.488454 41 H 5.612641 5.724445 3.426226 5.347136 7.002659 42 H 4.941216 2.867765 3.712229 6.209787 5.539169 43 H 4.943453 5.324436 7.137459 5.843312 3.496614 44 H 6.457746 4.454050 4.810885 7.231134 7.034321 45 H 6.338840 6.761344 8.540903 6.942071 4.844964 46 H 4.567545 5.471491 6.301937 4.475494 3.721918 47 H 8.291873 8.708193 10.399956 8.656252 6.867475 48 H 7.049920 7.769065 8.674544 6.855084 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384881 2.785187 8.006876 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395871 4.142368 6.901442 4.112375 4.757985 22 C 6.637473 7.236831 1.376635 7.997548 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931732 7.777552 1.464053 9.279221 9.145914 25 C 4.555269 4.141206 7.402560 5.147151 4.772817 26 C 9.119375 9.112920 2.504135 10.485824 10.482034 27 C 8.177471 7.608720 2.480616 9.467587 8.970196 28 C 10.328997 10.123770 3.773060 11.685436 11.502519 29 C 9.504393 8.787963 3.757788 10.777395 10.137614 30 C 10.511773 9.987392 4.271285 11.827914 11.355522 31 C 11.860747 11.211999 5.695518 13.161788 12.568882 32 H 2.769800 3.845163 4.308265 3.996909 4.817426 33 H 4.133941 4.468126 3.674705 5.458588 5.720900 34 H 2.955156 4.205161 4.693662 4.242411 5.208818 35 H 4.558667 3.784001 4.074853 5.578109 4.945091 36 H 3.377301 2.952941 5.332105 4.160200 3.806468 37 H 4.572872 4.587812 4.289064 5.535649 5.543293 38 H 3.977922 2.869582 4.925987 5.027860 4.181230 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153823 3.867896 8.670978 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303268 4.634471 7.132641 3.951459 5.137384 43 H 7.549011 8.268457 2.220628 8.900423 9.533498 44 H 5.435700 4.670061 8.140783 5.901956 5.185265 45 H 9.208057 9.472201 2.734129 10.582419 10.820462 46 H 7.442718 6.680480 2.669893 8.682172 8.022870 47 H 11.245542 11.139761 4.649465 12.613173 12.519471 48 H 9.872264 8.904764 4.627746 11.087069 10.215586 21 22 23 24 25 21 C 0.000000 22 C 6.811103 0.000000 23 C 4.722871 8.821896 0.000000 24 C 7.996775 2.533622 9.796994 0.000000 25 C 2.085474 7.657779 5.221340 8.220965 0.000000 26 C 8.975485 3.014771 11.080918 1.403953 9.264532 27 C 8.321533 3.777363 9.792281 1.403565 8.229482 28 C 10.092218 4.397543 12.196664 2.425998 10.185460 29 C 9.513378 4.954632 11.033943 2.425622 9.250067 30 C 10.345818 5.213842 12.184910 2.807356 10.186929 31 C 11.616268 6.613815 13.459098 4.231599 11.321724 32 H 4.772646 4.222299 4.852610 5.680371 5.927181 33 H 3.264012 3.769291 6.109435 4.736190 3.892636 34 H 2.652283 4.406686 5.197036 5.998943 4.134156 35 H 6.309800 4.890731 5.710083 4.854158 6.499099 36 H 5.958635 5.810163 4.312573 6.358183 6.442499 37 H 6.869785 4.717847 5.938926 5.299189 7.528154 38 H 3.745073 5.584295 5.076467 5.663489 3.233276 39 H 4.629564 7.201734 3.375180 7.383949 4.209394 40 H 4.574242 8.514414 2.162356 10.004796 5.852253 41 H 5.586785 9.381022 2.143889 9.809200 5.274920 42 H 1.081554 6.846025 4.821668 8.337677 3.146735 43 H 7.523378 1.080755 9.788468 2.939534 8.433291 44 H 3.129727 8.504562 5.764405 8.833670 1.080923 45 H 9.005016 2.708027 11.298373 2.163430 9.504577 46 H 7.782754 4.046318 8.907662 2.146451 7.601027 47 H 10.900589 5.056251 13.175969 3.410023 11.046194 48 H 9.934454 5.899852 11.211956 3.409771 9.474768 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788662 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414591 1.404387 1.403219 0.000000 31 C 3.715530 3.717377 2.451623 2.452201 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735349 5.166376 6.872733 6.404057 7.171915 34 H 6.956580 6.575476 8.215447 7.894660 8.640308 35 H 6.226720 4.586532 7.153574 5.775488 6.968960 36 H 7.682810 6.278817 8.727843 7.515740 8.663370 37 H 6.519635 5.389828 7.583614 6.632982 7.641423 38 H 6.927845 5.446736 7.823045 6.541515 7.662189 39 H 8.748702 7.039745 9.653301 8.129165 9.385670 40 H 11.154115 10.297141 12.400798 11.633083 12.630125 41 H 11.172550 9.499908 12.119436 10.590056 11.862578 42 H 9.256850 8.806837 10.449851 10.052400 10.822176 43 H 2.899084 4.318207 4.232871 5.311696 5.285674 44 H 9.877914 8.708830 10.700169 9.626703 10.592048 45 H 1.085880 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148182 3.408056 1.085039 2.156554 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496291 3.322720 0.000000 34 H 10.015300 2.573379 1.777340 0.000000 35 H 8.202849 3.060696 4.263227 4.705939 0.000000 36 H 9.932642 2.501377 4.733328 4.522686 1.773713 37 H 8.933017 2.490406 4.906461 4.844690 1.770885 38 H 8.846693 4.030152 2.546843 3.489039 3.451411 39 H 10.543552 4.291761 4.499010 4.655550 3.447620 40 H 13.989544 4.534223 6.139616 4.712630 6.464806 41 H 13.013344 5.791105 6.570405 6.212673 5.494458 42 H 12.137107 4.677308 3.659669 2.547464 6.692968 43 H 6.614331 5.159862 4.579375 5.161722 5.956007 44 H 11.643550 6.868879 4.780345 5.186066 7.113408 45 H 4.581466 6.831856 5.836675 6.879802 6.724148 46 H 4.597561 5.566275 4.771421 6.149449 3.667674 47 H 2.672229 8.948435 7.712736 9.011773 8.193167 48 H 2.672942 8.043783 6.960577 8.488084 5.961141 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954808 4.797080 0.000000 39 H 3.083327 4.625392 2.398788 0.000000 40 H 4.981853 6.206339 6.002941 4.952652 0.000000 41 H 4.464244 6.232586 4.736020 2.502792 4.298688 42 H 6.172136 6.983528 4.554547 5.284775 4.175698 43 H 6.857748 5.700978 6.556984 8.253642 9.350874 44 H 7.131935 8.289312 3.756047 4.579037 6.635397 45 H 8.023997 6.801495 7.374102 9.220031 11.163679 46 H 5.405977 4.698916 4.639165 6.058602 9.561182 47 H 9.732454 8.534014 8.815033 10.695681 13.291425 48 H 7.733719 6.990718 6.712416 8.144530 11.997705 41 42 43 44 45 41 H 0.000000 42 H 6.054766 0.000000 43 H 10.419955 7.491926 0.000000 44 H 5.486369 4.162769 9.282234 0.000000 45 H 11.585198 9.171549 2.222065 10.192527 0.000000 46 H 8.503497 8.320230 4.795484 8.055585 4.295547 47 H 13.159179 11.216395 4.678927 11.566468 2.457333 48 H 10.562773 10.552439 6.336886 9.750814 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933909 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2924693707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 773. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1334 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2401 878. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000928 -0.000004683 -0.000002181 2 9 -0.000000641 -0.000003239 -0.000002973 3 9 0.000000524 0.000002500 -0.000004171 4 8 0.000000392 0.000002171 0.000000606 5 7 -0.000000379 -0.000001568 0.000002945 6 7 -0.000000066 -0.000000349 -0.000001040 7 7 0.000000011 0.000000270 0.000004509 8 7 -0.000000497 -0.000001611 0.000004953 9 7 0.000000556 0.000003260 0.000004637 10 6 0.000000016 0.000000134 -0.000000597 11 6 -0.000000085 -0.000000500 -0.000002806 12 6 -0.000000427 -0.000001998 0.000001196 13 6 0.000000162 0.000000772 -0.000001618 14 6 0.000000403 0.000001707 -0.000004427 15 6 -0.000000328 -0.000001603 -0.000001994 16 6 -0.000000108 -0.000000923 -0.000002668 17 6 0.000000705 0.000003117 -0.000001339 18 6 -0.000000375 -0.000001858 -0.000000416 19 6 -0.000000019 -0.000000414 -0.000003577 20 6 0.000000807 0.000003746 -0.000002273 21 6 -0.000000538 -0.000002806 0.000003278 22 6 -0.000000853 -0.000004293 -0.000000862 23 6 0.000000443 0.000001943 -0.000003307 24 6 -0.000000190 -0.000000795 0.000000682 25 6 0.000000060 0.000000207 0.000005680 26 6 -0.000000537 -0.000002237 0.000001321 27 6 0.000000272 0.000001695 0.000001137 28 6 -0.000000290 -0.000001220 0.000002514 29 6 0.000000373 0.000002755 0.000001963 30 6 0.000000119 0.000001291 0.000002774 31 6 0.000000874 0.000002507 0.000003561 32 1 -0.000000316 -0.000001876 -0.000003919 33 1 -0.000000486 -0.000002156 0.000002161 34 1 -0.000000763 -0.000003702 0.000000239 35 1 0.000000677 0.000003089 -0.000003389 36 1 0.000000582 0.000002486 -0.000005081 37 1 0.000000326 0.000001222 -0.000006042 38 1 0.000000440 0.000002242 0.000002202 39 1 0.000000913 0.000004472 -0.000000546 40 1 -0.000000330 -0.000001811 -0.000004403 41 1 0.000001176 0.000005565 -0.000002091 42 1 -0.000000934 -0.000004378 0.000002252 43 1 -0.000001192 -0.000005793 -0.000000572 44 1 0.000000230 0.000001577 0.000006983 45 1 -0.000000853 -0.000004149 0.000000963 46 1 0.000000570 0.000002809 0.000000586 47 1 -0.000000454 -0.000002288 0.000002799 48 1 0.000000959 0.000004710 0.000002354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006983 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000039 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 73 Trust test= 0.00D+00 RLast= 9.63D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00282 0.00486 0.00517 Eigenvalues --- 0.00691 0.00993 0.01312 0.01511 0.01566 Eigenvalues --- 0.01579 0.01803 0.01885 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02250 0.02259 0.02268 0.02286 0.02343 Eigenvalues --- 0.02378 0.02460 0.03098 0.03352 0.03948 Eigenvalues --- 0.04829 0.04998 0.05295 0.05507 0.05636 Eigenvalues --- 0.05683 0.05833 0.05998 0.06380 0.06595 Eigenvalues --- 0.07281 0.08339 0.08405 0.09409 0.12003 Eigenvalues --- 0.14549 0.15738 0.15869 0.15961 0.15999 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16026 0.16096 0.16152 0.16402 0.17238 Eigenvalues --- 0.18162 0.19142 0.20092 0.21059 0.22024 Eigenvalues --- 0.22436 0.22926 0.23446 0.23846 0.24127 Eigenvalues --- 0.24302 0.24553 0.24745 0.24956 0.24985 Eigenvalues --- 0.25145 0.25743 0.26110 0.26779 0.26918 Eigenvalues --- 0.27869 0.28329 0.29862 0.31547 0.32291 Eigenvalues --- 0.33006 0.33523 0.33819 0.34068 0.34433 Eigenvalues --- 0.34459 0.34520 0.34577 0.34910 0.35366 Eigenvalues --- 0.35375 0.35461 0.35489 0.35514 0.35585 Eigenvalues --- 0.35686 0.35869 0.35997 0.36535 0.36610 Eigenvalues --- 0.37853 0.40950 0.41486 0.42236 0.42329 Eigenvalues --- 0.43262 0.43440 0.45029 0.45570 0.46075 Eigenvalues --- 0.46429 0.46733 0.47071 0.47357 0.47462 Eigenvalues --- 0.48015 0.49149 0.50793 0.51120 0.51367 Eigenvalues --- 0.52484 0.53034 0.54414 0.55478 0.59685 Eigenvalues --- 0.63293 0.64011 1.22693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-9.12607655D-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= 1.00906799D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 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 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.379366D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472899 2.591663 2 9 0 -3.556752 -1.012209 1.734254 3 9 0 -6.955568 -0.992643 -1.493793 4 8 0 -0.810247 0.377283 -1.214069 5 7 0 -2.235620 1.998447 0.849178 6 7 0 1.595688 -1.030317 0.201465 7 7 0 -2.017949 2.782755 -0.241232 8 7 0 -3.912014 3.418884 0.836698 9 7 0 8.778249 0.623469 -1.724932 10 6 0 -1.520869 -0.153327 -0.117485 11 6 0 -0.845205 -1.510788 0.243362 12 6 0 -1.409799 0.829736 1.070456 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756612 -2.417714 -0.979194 15 6 0 0.511450 -1.321222 0.856837 16 6 0 -3.938724 -0.807457 0.446722 17 6 0 -3.444479 -0.186692 -1.787140 18 6 0 2.682266 -0.902063 1.038021 19 6 0 -5.273558 -1.016218 0.142530 20 6 0 -4.773423 -0.384851 -2.146437 21 6 0 -3.372120 2.383633 1.460536 22 6 0 2.406594 -1.104599 2.371478 23 6 0 -5.667466 -0.797248 -1.169840 24 6 0 3.989624 -0.576474 0.465084 25 6 0 -3.052093 3.614793 -0.192048 26 6 0 5.137299 -0.464389 1.265935 27 6 0 4.112198 -0.369042 -0.917646 28 6 0 6.366366 -0.156424 0.710285 29 6 0 5.337374 -0.060805 -1.484608 30 6 0 6.477968 0.048460 -0.674588 31 6 0 7.741156 0.364460 -1.251626 32 1 0 -1.489421 -1.977498 0.997825 33 1 0 -0.366614 1.145279 1.165273 34 1 0 -1.728064 0.376280 2.010276 35 1 0 -0.107645 -1.970309 -1.733201 36 1 0 -1.745554 -2.573575 -1.417950 37 1 0 -0.345412 -3.391304 -0.703504 38 1 0 -1.053967 1.317884 -1.280981 39 1 0 -2.721840 0.130886 -2.531347 40 1 0 -5.976834 -1.334803 0.901659 41 1 0 -5.117814 -0.224569 -3.161367 42 1 0 -3.750059 1.889221 2.345113 43 1 0 3.078933 -1.066118 3.216766 44 1 0 -3.177401 4.395985 -0.928546 45 1 0 5.071038 -0.621843 2.338293 46 1 0 3.225986 -0.453637 -1.537171 47 1 0 7.247357 -0.072886 1.337911 48 1 0 5.422592 0.097770 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414894 0.000000 3 F 8.734407 4.687497 0.000000 4 O 4.509946 4.262227 6.302374 0.000000 5 N 4.898725 3.404819 6.059211 2.986109 0.000000 6 N 2.573896 5.375631 8.717758 3.126275 4.926649 7 N 5.813324 4.546670 6.340554 2.862037 1.360704 8 N 6.981351 4.535019 5.844312 4.803951 2.197292 9 N 9.353522 12.914862 15.818289 9.605251 11.393942 10 C 3.772981 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504115 2.905649 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836821 14 C 3.988998 4.144759 6.381434 2.805361 5.003288 15 C 1.757641 4.173202 7.835164 2.986712 4.308904 16 C 5.198378 1.358515 3.591830 3.734863 3.306907 17 C 6.198210 3.618604 3.614326 2.754207 3.631301 18 C 2.544640 6.278711 9.965246 4.348135 5.712636 19 C 6.517989 2.341159 2.346757 4.868609 4.337813 20 C 7.357735 4.115049 2.357353 4.142092 4.592849 21 C 5.756748 3.411855 5.741811 4.212143 1.346759 22 C 1.711739 5.998007 10.129311 5.039860 5.787611 23 C 7.468802 3.596538 1.342510 4.997404 4.865173 24 C 3.977970 7.664753 11.126887 5.173777 6.747696 25 C 6.934397 5.037307 6.177387 4.068399 2.088864 26 C 4.693328 8.723872 12.415015 6.498626 7.784547 27 C 4.984116 8.139965 11.100283 4.987518 7.001533 28 C 6.068092 10.012449 13.528901 7.449279 8.868874 29 C 6.297498 9.506404 12.328213 6.169146 8.187632 30 C 6.767432 10.374157 13.498700 7.315548 9.058197 31 C 8.187175 11.766622 14.761235 8.551495 10.325664 32 H 2.794236 2.397492 6.087436 3.301325 4.048092 33 H 3.183580 3.893003 7.419951 2.539271 2.078700 34 H 3.145768 2.312615 6.440439 3.352430 2.058442 35 H 4.436957 4.983727 6.921502 2.504862 5.191144 36 H 4.849107 3.956601 5.445121 3.102246 5.126736 37 H 3.967021 4.681395 7.076178 3.831317 5.918878 38 H 5.102782 4.559046 6.341350 0.973965 2.529239 39 H 6.392781 4.494341 4.501476 2.334550 3.892576 40 H 6.936780 2.579551 2.610208 5.839620 5.010987 41 H 8.311510 5.198500 2.597706 4.765431 5.416024 42 H 5.622347 2.971332 5.772143 4.857595 2.131497 43 H 2.445901 6.799490 11.085395 6.069714 6.575827 44 H 7.890268 6.040114 6.605404 4.672784 3.129768 45 H 4.411811 8.657713 12.627812 6.943129 7.903836 46 H 4.921289 7.551142 10.195904 4.133521 6.444883 47 H 6.764165 10.852105 14.511636 8.464056 9.718854 48 H 7.126625 10.012742 12.471294 6.381493 8.593401 6 7 8 9 10 6 N 0.000000 7 N 5.271990 0.000000 8 N 7.108706 2.270259 0.000000 9 N 7.618083 11.109536 13.244586 0.000000 10 C 3.253271 2.980434 4.403264 10.452710 0.000000 11 C 2.488086 4.477128 5.836011 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566602 1.545948 13 C 4.677496 3.326719 4.136430 11.873860 1.529561 14 C 2.975255 5.401893 6.878947 10.035861 2.540488 15 C 1.299888 4.944314 6.483521 8.876222 2.538425 16 C 5.544325 4.129441 4.244379 12.980179 2.567535 17 C 5.483570 3.639016 4.483670 12.249707 2.547379 18 C 1.377290 6.107896 7.886421 6.864559 4.422911 19 C 6.869514 5.017815 4.691035 14.269873 3.859386 20 C 6.818714 4.610442 4.910145 13.595669 3.840489 21 C 6.157877 2.211129 1.323783 12.683725 3.514748 22 C 2.317768 6.443164 7.921001 7.769477 4.746033 23 C 7.395147 5.195932 4.988344 14.526020 4.326239 24 C 2.450795 6.919121 8.862102 5.400645 5.557335 25 C 6.582839 1.328216 1.355050 12.298567 4.068038 26 C 3.741173 8.000817 9.856679 4.835828 6.807482 27 C 2.832405 6.926043 9.045114 4.838266 5.693702 28 C 4.876674 8.935374 10.883193 3.515067 7.930554 29 C 4.216990 7.983270 10.151250 3.516477 6.993790 30 C 5.076208 8.935591 11.027033 2.593290 8.020753 31 C 6.467120 10.104908 12.226486 1.169046 9.345560 32 H 3.324040 4.947183 5.917420 10.936338 2.138342 33 H 3.084279 2.717811 4.224583 9.604899 2.159665 34 H 4.037034 3.308239 3.924838 11.153273 2.202448 35 H 2.743695 5.335434 7.079619 9.256721 2.812323 36 H 4.020952 5.490823 6.759183 11.002989 2.756681 37 H 3.187647 6.413274 7.840378 10.020125 3.494225 38 H 3.838277 2.038673 4.131247 9.866701 1.932921 39 H 5.240010 3.573864 4.855016 11.538848 2.711059 40 H 7.610919 5.825226 5.183169 15.114440 4.721246 41 H 7.551754 5.213478 5.541952 13.995825 4.712569 42 H 6.457240 3.238486 2.154394 13.233515 3.899446 43 H 3.360556 7.262905 8.640214 7.730283 5.754007 44 H 7.314648 2.102199 2.147200 12.561994 4.908988 45 H 4.100114 8.276411 9.963808 5.639505 7.050077 46 H 2.452199 6.297027 8.460657 5.658890 4.963701 47 H 5.843761 9.823150 11.703642 3.494216 8.888557 48 H 4.849093 8.241511 10.472135 3.496450 7.363034 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891963 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840833 4.498466 17 C 3.554208 3.652247 1.396527 3.585368 4.891539 18 C 3.666754 4.443554 5.892077 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860582 5.836916 20 C 4.733896 4.810156 2.440669 4.650781 6.150312 21 C 4.799305 2.533271 3.409322 5.987162 5.401160 22 C 3.907438 4.472043 6.144193 4.791362 2.435700 23 C 5.075478 5.078753 2.796743 5.174818 6.523877 24 C 4.929267 5.612278 7.043204 5.291773 3.578520 25 C 5.597456 3.470963 4.016395 6.502305 6.177640 26 C 6.158812 6.676636 8.310784 6.602596 4.722288 27 C 5.217986 5.990165 7.112418 5.282628 4.125630 28 C 7.352488 7.846718 9.432076 7.661892 5.971454 29 C 6.581233 7.269509 8.390759 6.553406 5.510041 30 C 7.543392 8.116184 9.476994 7.649441 6.310358 31 C 8.914995 9.452434 10.782007 8.945768 7.717239 32 H 1.096379 2.809303 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176812 2.636239 34 H 2.731749 1.090952 2.896847 4.205598 3.037657 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229353 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730223 38 H 3.220029 2.427790 2.700144 3.759547 3.739743 39 H 3.730397 3.896516 2.129708 3.573047 4.903323 40 H 5.176673 5.056831 3.427832 5.653409 6.488454 41 H 5.612640 5.724445 3.426226 5.347135 7.002659 42 H 4.941214 2.867765 3.712228 6.209786 5.539167 43 H 4.943453 5.324437 7.137459 5.843312 3.496614 44 H 6.457745 4.454050 4.810882 7.231133 7.034321 45 H 6.338840 6.761341 8.540902 6.942073 4.844964 46 H 4.567545 5.471496 6.301939 4.475491 3.721918 47 H 8.291874 8.708192 10.399956 8.656253 6.867475 48 H 7.049920 7.769069 8.674547 6.855082 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384881 2.785187 8.006876 0.000000 20 C 2.756773 1.390846 8.123767 2.426547 0.000000 21 C 3.395868 4.142368 6.901443 4.112371 4.757984 22 C 6.637473 7.236831 1.376635 7.997547 8.513651 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931733 7.777553 1.464053 9.279222 9.145915 25 C 4.555264 4.141204 7.402562 5.147146 4.772815 26 C 9.119375 9.112920 2.504135 10.485824 10.482034 27 C 8.177472 7.608722 2.480616 9.467588 8.970198 28 C 10.328997 10.123771 3.773060 11.685436 11.502519 29 C 9.504395 8.787965 3.757788 10.777397 10.137616 30 C 10.511774 9.987394 4.271286 11.827916 11.355523 31 C 11.860749 11.212001 5.695518 13.161790 12.568884 32 H 2.769801 3.845162 4.308265 3.996910 4.817425 33 H 4.133941 4.468126 3.674707 5.458588 5.720900 34 H 2.955157 4.205162 4.693660 4.242411 5.208819 35 H 4.558668 3.784000 4.074853 5.578110 4.945091 36 H 3.377302 2.952940 5.332104 4.160201 3.806468 37 H 4.572873 4.587812 4.289063 5.535650 5.543293 38 H 3.977921 2.869581 4.925989 5.027859 4.181229 39 H 3.351148 1.084854 6.558334 3.869978 2.150147 40 H 2.153823 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303265 4.634470 7.132640 3.951456 5.137383 43 H 7.549010 8.268457 2.220628 8.900423 9.533498 44 H 5.435696 4.670059 8.140786 5.901951 5.185261 45 H 9.208056 9.472201 2.734129 10.582418 10.820461 46 H 7.442720 6.680483 2.669893 8.682174 8.022873 47 H 11.245542 11.139761 4.649465 12.613173 12.519472 48 H 9.872267 8.904767 4.627747 11.087071 10.215588 21 22 23 24 25 21 C 0.000000 22 C 6.811103 0.000000 23 C 4.722869 8.821896 0.000000 24 C 7.996777 2.533622 9.796994 0.000000 25 C 2.085474 7.657780 5.221336 8.220968 0.000000 26 C 8.975484 3.014771 11.080918 1.403953 9.264534 27 C 8.321538 3.777363 9.792282 1.403565 8.229490 28 C 10.092219 4.397543 12.196665 2.425999 10.185463 29 C 9.513383 4.954632 11.033945 2.425622 9.250076 30 C 10.345822 5.213842 12.184911 2.807357 10.186935 31 C 11.616273 6.613816 13.459100 4.231600 11.321731 32 H 4.772644 4.222299 4.852610 5.680371 5.927180 33 H 3.264012 3.769293 6.109435 4.736191 3.892636 34 H 2.652282 4.406685 5.197037 5.998943 4.134156 35 H 6.309799 4.890731 5.710083 4.854158 6.499099 36 H 5.958634 5.810163 4.312573 6.358183 6.442498 37 H 6.869784 4.717846 5.938927 5.299188 7.528153 38 H 3.745073 5.584297 5.076466 5.663492 3.233276 39 H 4.629565 7.201734 3.375180 7.383949 4.209394 40 H 4.574237 8.514414 2.162356 10.004796 5.852247 41 H 5.586784 9.381021 2.143889 9.809201 5.274918 42 H 1.081554 6.846024 4.821666 8.337677 3.146735 43 H 7.523378 1.080755 9.788468 2.939534 8.433292 44 H 3.129727 8.504563 5.764400 8.833675 1.080923 45 H 9.005013 2.708027 11.298372 2.163430 9.504576 46 H 7.782760 4.046318 8.907664 2.146451 7.601036 47 H 10.900588 5.056251 13.175969 3.410023 11.046195 48 H 9.934461 5.899852 11.211958 3.409771 9.474778 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735348 5.166379 6.872733 6.404060 7.171917 34 H 6.956578 6.575477 8.215446 7.894661 8.640308 35 H 6.226721 4.586531 7.153574 5.775487 6.968959 36 H 7.682810 6.278816 8.727843 7.515739 8.663370 37 H 6.519635 5.389825 7.583614 6.632979 7.641422 38 H 6.927846 5.446742 7.823047 6.541521 7.662193 39 H 8.748702 7.039747 9.653301 8.129167 9.385671 40 H 11.154115 10.297142 12.400798 11.633085 12.630126 41 H 11.172550 9.499910 12.119436 10.590057 11.862579 42 H 9.256848 8.806841 10.449851 10.052403 10.822178 43 H 2.899084 4.318207 4.232871 5.311697 5.285674 44 H 9.877916 8.708838 10.700173 9.626712 10.592055 45 H 1.085879 3.403590 2.131877 3.873018 3.392081 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873561 1.084914 3.408048 2.157971 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496293 3.322721 0.000000 34 H 10.015301 2.573379 1.777340 0.000000 35 H 8.202849 3.060696 4.263227 4.705938 0.000000 36 H 9.932642 2.501377 4.733329 4.522686 1.773713 37 H 8.933016 2.490406 4.906461 4.844690 1.770885 38 H 8.846698 4.030152 2.546843 3.489040 3.451411 39 H 10.543554 4.291760 4.499010 4.655551 3.447619 40 H 13.989545 4.534224 6.139615 4.712630 6.464807 41 H 13.013346 5.791104 6.570404 6.212674 5.494457 42 H 12.137110 4.677306 3.659669 2.547464 6.692966 43 H 6.614332 5.159861 4.579377 5.161720 5.956007 44 H 11.643559 6.868877 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836673 6.879799 6.724149 46 H 4.597562 5.566275 4.771426 6.149451 3.667672 47 H 2.672230 8.948435 7.712735 9.011771 8.193168 48 H 2.672943 8.043782 6.960581 8.488086 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954808 4.797080 0.000000 39 H 3.083326 4.625391 2.398788 0.000000 40 H 4.981855 6.206340 6.002940 4.952652 0.000000 41 H 4.464244 6.232586 4.736018 2.502791 4.298688 42 H 6.172134 6.983526 4.554547 5.284775 4.175694 43 H 6.857747 5.700978 6.556985 8.253642 9.350874 44 H 7.131933 8.289311 3.756047 4.579037 6.635390 45 H 8.023998 6.801497 7.374101 9.220030 11.163678 46 H 5.405975 4.698912 4.639172 6.058605 9.561184 47 H 9.732455 8.534015 8.815034 10.695681 13.291425 48 H 7.733718 6.990715 6.712423 8.144533 11.997707 41 42 43 44 45 41 H 0.000000 42 H 6.054766 0.000000 43 H 10.419955 7.491925 0.000000 44 H 5.486366 4.162769 9.282236 0.000000 45 H 11.585197 9.171545 2.222065 10.192526 0.000000 46 H 8.503499 8.320235 4.795484 8.055596 4.295547 47 H 13.159179 11.216394 4.678927 11.566470 2.457333 48 H 10.562775 10.552445 6.336886 9.750826 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933912 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925320782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1863. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1334 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1863. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2407 759. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000915 -0.000004726 -0.000002200 2 9 -0.000000634 -0.000003268 -0.000002925 3 9 0.000000538 0.000002500 -0.000004160 4 8 0.000000442 0.000002151 0.000000619 5 7 -0.000000364 -0.000001600 0.000002985 6 7 -0.000000118 -0.000000396 -0.000001077 7 7 -0.000000045 0.000000360 0.000004632 8 7 -0.000000420 -0.000001596 0.000004976 9 7 0.000000633 0.000003281 0.000004602 10 6 0.000000005 0.000000139 -0.000000635 11 6 -0.000000047 -0.000000490 -0.000002816 12 6 -0.000000437 -0.000001981 0.000001221 13 6 0.000000128 0.000000752 -0.000001654 14 6 0.000000403 0.000001716 -0.000004434 15 6 -0.000000333 -0.000001576 -0.000001965 16 6 -0.000000075 -0.000000922 -0.000002739 17 6 0.000000660 0.000003101 -0.000001346 18 6 -0.000000334 -0.000001856 -0.000000362 19 6 -0.000000060 -0.000000429 -0.000003535 20 6 0.000000849 0.000003744 -0.000002248 21 6 -0.000000534 -0.000002850 0.000003298 22 6 -0.000000900 -0.000004270 -0.000000859 23 6 0.000000440 0.000001961 -0.000003375 24 6 -0.000000131 -0.000000787 0.000000658 25 6 0.000000021 0.000000246 0.000005490 26 6 -0.000000418 -0.000002198 0.000001264 27 6 0.000000382 0.000001723 0.000001044 28 6 -0.000000272 -0.000001166 0.000002201 29 6 0.000000638 0.000002772 0.000002148 30 6 0.000000272 0.000001334 0.000002709 31 6 0.000000251 0.000002345 0.000003844 32 1 -0.000000329 -0.000001872 -0.000003917 33 1 -0.000000489 -0.000002167 0.000002157 34 1 -0.000000755 -0.000003713 0.000000251 35 1 0.000000673 0.000003088 -0.000003378 36 1 0.000000583 0.000002487 -0.000005079 37 1 0.000000325 0.000001225 -0.000006044 38 1 0.000000450 0.000002223 0.000002215 39 1 0.000000900 0.000004467 -0.000000537 40 1 -0.000000333 -0.000001810 -0.000004403 41 1 0.000001160 0.000005560 -0.000002080 42 1 -0.000000930 -0.000004348 0.000002250 43 1 -0.000001178 -0.000005786 -0.000000570 44 1 0.000000222 0.000001588 0.000006989 45 1 -0.000000872 -0.000004160 0.000000985 46 1 0.000000557 0.000002812 0.000000596 47 1 -0.000000537 -0.000002304 0.000002765 48 1 0.000000927 0.000004698 0.000002441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006989 RMS 0.000002395 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 0.000000025 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 74 Trust test= 0.00D+00 RLast= 9.43D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00102 0.00260 0.00282 0.00486 0.00518 Eigenvalues --- 0.00691 0.00993 0.01313 0.01511 0.01566 Eigenvalues --- 0.01579 0.01804 0.01885 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02250 0.02259 0.02268 0.02286 0.02341 Eigenvalues --- 0.02378 0.02460 0.03100 0.03351 0.03948 Eigenvalues --- 0.04828 0.04998 0.05295 0.05507 0.05636 Eigenvalues --- 0.05683 0.05832 0.05999 0.06370 0.06595 Eigenvalues --- 0.07276 0.08339 0.08405 0.09408 0.12001 Eigenvalues --- 0.14553 0.15736 0.15866 0.15960 0.15999 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16013 Eigenvalues --- 0.16027 0.16096 0.16153 0.16397 0.17240 Eigenvalues --- 0.18161 0.19143 0.20115 0.21050 0.22022 Eigenvalues --- 0.22436 0.22917 0.23447 0.23844 0.24120 Eigenvalues --- 0.24297 0.24554 0.24747 0.24958 0.24984 Eigenvalues --- 0.25143 0.25749 0.26110 0.26788 0.26904 Eigenvalues --- 0.27868 0.28330 0.29861 0.31550 0.32286 Eigenvalues --- 0.33003 0.33515 0.33807 0.34070 0.34430 Eigenvalues --- 0.34458 0.34520 0.34576 0.34910 0.35363 Eigenvalues --- 0.35375 0.35461 0.35487 0.35518 0.35586 Eigenvalues --- 0.35684 0.35869 0.35996 0.36530 0.36612 Eigenvalues --- 0.37843 0.40946 0.41489 0.42244 0.42329 Eigenvalues --- 0.43325 0.43438 0.45046 0.45560 0.46061 Eigenvalues --- 0.46480 0.46730 0.47070 0.47336 0.47458 Eigenvalues --- 0.48017 0.49148 0.50754 0.51135 0.51335 Eigenvalues --- 0.52489 0.53037 0.54414 0.55484 0.59697 Eigenvalues --- 0.63291 0.64019 1.22696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.37144460D-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= 1.01526797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00200 D103 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D104 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13944 D105 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D106 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D107 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D108 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D109 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D111 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D112 -0.00147 0.00000 0.00000 -0.00000 -0.00000 -0.00147 D113 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D114 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D117 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D120 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-3.803315D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472900 2.591664 2 9 0 -3.556752 -1.012211 1.734254 3 9 0 -6.955568 -0.992644 -1.493795 4 8 0 -0.810246 0.377281 -1.214068 5 7 0 -2.235619 1.998447 0.849177 6 7 0 1.595688 -1.030318 0.201466 7 7 0 -2.017946 2.782755 -0.241233 8 7 0 -3.912010 3.418888 0.836696 9 7 0 8.778247 0.623472 -1.724933 10 6 0 -1.520869 -0.153328 -0.117484 11 6 0 -0.845206 -1.510789 0.243364 12 6 0 -1.409799 0.829736 1.070457 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756613 -2.417716 -0.979192 15 6 0 0.511450 -1.321222 0.856838 16 6 0 -3.938724 -0.807459 0.446722 17 6 0 -3.444479 -0.186693 -1.787140 18 6 0 2.682265 -0.902063 1.038022 19 6 0 -5.273558 -1.016220 0.142529 20 6 0 -4.773423 -0.384852 -2.146438 21 6 0 -3.372119 2.383636 1.460534 22 6 0 2.406595 -1.104599 2.371479 23 6 0 -5.667465 -0.797249 -1.169841 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052089 3.614794 -0.192050 26 6 0 5.137300 -0.464393 1.265934 27 6 0 4.112196 -0.369037 -0.917646 28 6 0 6.366366 -0.156427 0.710284 29 6 0 5.337372 -0.060799 -1.484607 30 6 0 6.477966 0.048462 -0.674588 31 6 0 7.741153 0.364462 -1.251627 32 1 0 -1.489421 -1.977498 0.997827 33 1 0 -0.366614 1.145278 1.165275 34 1 0 -1.728066 0.376281 2.010276 35 1 0 -0.107646 -1.970311 -1.733199 36 1 0 -1.745555 -2.573577 -1.417948 37 1 0 -0.345413 -3.391305 -0.703501 38 1 0 -1.053965 1.317882 -1.280981 39 1 0 -2.721840 0.130885 -2.531347 40 1 0 -5.976835 -1.334805 0.901658 41 1 0 -5.117814 -0.224570 -3.161368 42 1 0 -3.750059 1.889226 2.345112 43 1 0 3.078934 -1.066117 3.216766 44 1 0 -3.177396 4.395987 -0.928549 45 1 0 5.071039 -0.621851 2.338292 46 1 0 3.225983 -0.453629 -1.537169 47 1 0 7.247358 -0.072892 1.337909 48 1 0 5.422588 0.097779 -2.554607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414895 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509946 4.262227 6.302374 0.000000 5 N 4.898727 3.404822 6.059213 2.986109 0.000000 6 N 2.573896 5.375631 8.717758 3.126274 4.926648 7 N 5.813324 4.546673 6.340557 2.862037 1.360704 8 N 6.981353 4.535025 5.844317 4.803951 2.197292 9 N 9.353522 12.914861 15.818286 9.605248 11.393939 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134297 6.373595 2.385401 3.822956 12 C 3.504117 2.905650 6.375892 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420968 2.836822 14 C 3.988997 4.144757 6.381433 2.805361 5.003288 15 C 1.757641 4.173202 7.835164 2.986711 4.308904 16 C 5.198379 1.358515 3.591830 3.734863 3.306909 17 C 6.198211 3.618604 3.614326 2.754208 3.631302 18 C 2.544640 6.278711 9.965246 4.348134 5.712636 19 C 6.517990 2.341159 2.346757 4.868609 4.337816 20 C 7.357735 4.115049 2.357353 4.142092 4.592850 21 C 5.756750 3.411860 5.741815 4.212143 1.346759 22 C 1.711739 5.998008 10.129312 5.039859 5.787611 23 C 7.468804 3.596538 1.342510 4.997405 4.865175 24 C 3.977970 7.664753 11.126887 5.173775 6.747695 25 C 6.934398 5.037311 6.177392 4.068399 2.088865 26 C 4.693328 8.723873 12.415015 6.498625 7.784548 27 C 4.984116 8.139964 11.100280 4.987514 7.001528 28 C 6.068092 10.012450 13.528900 7.449278 8.868874 29 C 6.297498 9.506403 12.328211 6.169142 8.187627 30 C 6.767432 10.374157 13.498698 7.315545 9.058194 31 C 8.187175 11.766621 14.761233 8.551492 10.325661 32 H 2.794236 2.397491 6.087436 3.301325 4.048092 33 H 3.183580 3.893003 7.419951 2.539271 2.078700 34 H 3.145771 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983725 6.921501 2.504862 5.191145 36 H 4.849107 3.956599 5.445120 3.102246 5.126736 37 H 3.967021 4.681393 7.076177 3.831317 5.918878 38 H 5.102781 4.559047 6.341351 0.973965 2.529238 39 H 6.392782 4.494340 4.501476 2.334550 3.892576 40 H 6.936781 2.579551 2.610208 5.839621 5.010990 41 H 8.311511 5.198500 2.597706 4.765432 5.416025 42 H 5.622350 2.971338 5.772146 4.857596 2.131497 43 H 2.445901 6.799491 11.085396 6.069713 6.575827 44 H 7.890269 6.040118 6.605409 4.672784 3.129768 45 H 4.411811 8.657715 12.627813 6.943129 7.903839 46 H 4.921289 7.551140 10.195901 4.133516 6.444876 47 H 6.764165 10.852106 14.511636 8.464055 9.718856 48 H 7.126625 10.012740 12.471290 6.381488 8.593394 6 7 8 9 10 6 N 0.000000 7 N 5.271988 0.000000 8 N 7.108705 2.270258 0.000000 9 N 7.618083 11.109530 13.244581 0.000000 10 C 3.253271 2.980434 4.403265 10.452708 0.000000 11 C 2.488086 4.477128 5.836012 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566600 1.545948 13 C 4.677496 3.326721 4.136433 11.873858 1.529561 14 C 2.975255 5.401893 6.878948 10.035861 2.540488 15 C 1.299888 4.944314 6.483521 8.876221 2.538425 16 C 5.544324 4.129444 4.244384 12.980177 2.567535 17 C 5.483570 3.639018 4.483672 12.249705 2.547379 18 C 1.377290 6.107894 7.886420 6.864559 4.422911 19 C 6.869513 5.017818 4.691040 14.269871 3.859386 20 C 6.818713 4.610444 4.910148 13.595666 3.840489 21 C 6.157876 2.211129 1.323783 12.683721 3.514748 22 C 2.317768 6.443163 7.921001 7.769477 4.746033 23 C 7.395147 5.195934 4.988349 14.526017 4.326239 24 C 2.450795 6.919118 8.862100 5.400644 5.557335 25 C 6.582838 1.328216 1.355050 12.298560 4.068039 26 C 3.741173 8.000817 9.856679 4.835828 6.807483 27 C 2.832405 6.926036 9.045108 4.838266 5.693700 28 C 4.876674 8.935372 10.883192 3.515066 7.930554 29 C 4.216990 7.983263 10.151243 3.516476 6.993787 30 C 5.076207 8.935586 11.027029 2.593289 8.020752 31 C 6.467120 10.104903 12.226480 1.169046 9.345558 32 H 3.324040 4.947184 5.917422 10.936337 2.138342 33 H 3.084278 2.717811 4.224583 9.604898 2.159665 34 H 4.037036 3.308239 3.924839 11.153273 2.202448 35 H 2.743695 5.335434 7.079619 9.256720 2.812323 36 H 4.020951 5.490824 6.759185 11.002989 2.756681 37 H 3.187648 6.413274 7.840379 10.020126 3.494225 38 H 3.838275 2.038673 4.131246 9.866696 1.932921 39 H 5.240010 3.573864 4.855016 11.538845 2.711059 40 H 7.610918 5.825230 5.183176 15.114439 4.721246 41 H 7.551753 5.213480 5.541955 13.995821 4.712569 42 H 6.457241 3.238486 2.154394 13.233512 3.899448 43 H 3.360556 7.262903 8.640214 7.730283 5.754007 44 H 7.314646 2.102199 2.147201 12.561986 4.908989 45 H 4.100114 8.276413 9.963811 5.639505 7.050079 46 H 2.452199 6.297017 8.460648 5.658890 4.963698 47 H 5.843761 9.823150 11.703642 3.494216 8.888557 48 H 4.849093 8.241502 10.472126 3.496449 7.363031 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076510 1.394687 3.840832 4.498466 17 C 3.554208 3.652247 1.396527 3.585369 4.891539 18 C 3.666754 4.443554 5.892077 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860581 5.836916 20 C 4.733896 4.810156 2.440669 4.650781 6.150312 21 C 4.799306 2.533271 3.409324 5.987163 5.401160 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075478 5.078753 2.796743 5.174817 6.523877 24 C 4.929267 5.612278 7.043203 5.291773 3.578521 25 C 5.597456 3.470963 4.016398 6.502306 6.177640 26 C 6.158812 6.676637 8.310785 6.602595 4.722288 27 C 5.217986 5.990162 7.112416 5.282629 4.125630 28 C 7.352488 7.846719 9.432076 7.661891 5.971454 29 C 6.581233 7.269507 8.390757 6.553407 5.510041 30 C 7.543391 8.116183 9.476993 7.649441 6.310358 31 C 8.914995 9.452433 10.782005 8.945768 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896846 4.205598 3.037658 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730223 38 H 3.220029 2.427790 2.700145 3.759547 3.739742 39 H 3.730398 3.896516 2.129708 3.573048 4.903323 40 H 5.176672 5.056831 3.427832 5.653407 6.488454 41 H 5.612640 5.724445 3.426226 5.347135 7.002659 42 H 4.941216 2.867765 3.712230 6.209787 5.539169 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810885 7.231134 7.034321 45 H 6.338840 6.761345 8.540903 6.942071 4.844964 46 H 4.567544 5.471491 6.301936 4.475494 3.721918 47 H 8.291874 8.708194 10.399956 8.656252 6.867475 48 H 7.049920 7.769065 8.674544 6.855084 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006876 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395872 4.142369 6.901443 4.112375 4.757985 22 C 6.637473 7.236831 1.376635 7.997548 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777552 1.464053 9.279221 9.145914 25 C 4.555269 4.141206 7.402560 5.147151 4.772818 26 C 9.119375 9.112920 2.504135 10.485824 10.482033 27 C 8.177471 7.608719 2.480616 9.467587 8.970195 28 C 10.328997 10.123770 3.773060 11.685436 11.502518 29 C 9.504393 8.787962 3.757788 10.777395 10.137613 30 C 10.511773 9.987392 4.271285 11.827914 11.355521 31 C 11.860747 11.211999 5.695518 13.161788 12.568881 32 H 2.769801 3.845163 4.308265 3.996909 4.817426 33 H 4.133941 4.468126 3.674706 5.458588 5.720900 34 H 2.955156 4.205161 4.693662 4.242411 5.208818 35 H 4.558666 3.784000 4.074853 5.578108 4.945091 36 H 3.377300 2.952941 5.332104 4.160199 3.806468 37 H 4.572872 4.587812 4.289063 5.535649 5.543293 38 H 3.977922 2.869582 4.925987 5.027860 4.181230 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303269 4.634471 7.132641 3.951460 5.137385 43 H 7.549011 8.268457 2.220628 8.900424 9.533498 44 H 5.435700 4.670061 8.140784 5.901956 5.185265 45 H 9.208057 9.472201 2.734129 10.582419 10.820462 46 H 7.442718 6.680479 2.669893 8.682171 8.022869 47 H 11.245543 11.139760 4.649465 12.613173 12.519471 48 H 9.872264 8.904763 4.627747 11.087068 10.215585 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722872 8.821896 0.000000 24 C 7.996776 2.533622 9.796993 0.000000 25 C 2.085474 7.657779 5.221340 8.220965 0.000000 26 C 8.975486 3.014771 11.080918 1.403953 9.264533 27 C 8.321534 3.777363 9.792280 1.403565 8.229482 28 C 10.092219 4.397544 12.196664 2.425998 10.185461 29 C 9.513378 4.954632 11.033942 2.425622 9.250068 30 C 10.345819 5.213842 12.184909 2.807356 10.186929 31 C 11.616269 6.613815 13.459098 4.231600 11.321724 32 H 4.772645 4.222299 4.852611 5.680371 5.927181 33 H 3.264011 3.769292 6.109435 4.736190 3.892636 34 H 2.652282 4.406687 5.197036 5.998944 4.134156 35 H 6.309800 4.890730 5.710082 4.854157 6.499099 36 H 5.958635 5.810163 4.312572 6.358183 6.442499 37 H 6.869785 4.717846 5.938926 5.299189 7.528154 38 H 3.745073 5.584295 5.076467 5.663489 3.233276 39 H 4.629564 7.201734 3.375180 7.383948 4.209394 40 H 4.574242 8.514415 2.162356 10.004796 5.852253 41 H 5.586785 9.381022 2.143889 9.809199 5.274920 42 H 1.081554 6.846025 4.821668 8.337677 3.146735 43 H 7.523379 1.080755 9.788468 2.939534 8.433291 44 H 3.129727 8.504562 5.764405 8.833671 1.080923 45 H 9.005017 2.708027 11.298373 2.163430 9.504578 46 H 7.782753 4.046318 8.907661 2.146451 7.601026 47 H 10.900590 5.056251 13.175969 3.410023 11.046195 48 H 9.934454 5.899852 11.211955 3.409771 9.474768 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403219 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735350 5.166377 6.872734 6.404058 7.171916 34 H 6.956581 6.575476 8.215448 7.894661 8.640309 35 H 6.226720 4.586532 7.153573 5.775487 6.968959 36 H 7.682810 6.278817 8.727843 7.515740 8.663370 37 H 6.519634 5.389828 7.583614 6.632981 7.641423 38 H 6.927845 5.446736 7.823045 6.541515 7.662189 39 H 8.748701 7.039744 9.653300 8.129164 9.385669 40 H 11.154116 10.297141 12.400798 11.633083 12.630125 41 H 11.172550 9.499907 12.119435 10.590054 11.862577 42 H 9.256851 8.806838 10.449852 10.052400 10.822177 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877915 8.708830 10.700170 9.626703 10.592048 45 H 1.085880 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148182 3.408057 1.085039 2.156554 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496292 3.322720 0.000000 34 H 10.015302 2.573379 1.777339 0.000000 35 H 8.202849 3.060696 4.263228 4.705939 0.000000 36 H 9.932642 2.501377 4.733328 4.522686 1.773713 37 H 8.933017 2.490406 4.906461 4.844690 1.770885 38 H 8.846693 4.030152 2.546843 3.489039 3.451411 39 H 10.543551 4.291761 4.499010 4.655550 3.447619 40 H 13.989544 4.534224 6.139616 4.712630 6.464806 41 H 13.013343 5.791105 6.570405 6.212673 5.494457 42 H 12.137108 4.677308 3.659668 2.547464 6.692968 43 H 6.614332 5.159861 4.579376 5.161723 5.956006 44 H 11.643551 6.868879 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836676 6.879804 6.724148 46 H 4.597561 5.566275 4.771421 6.149449 3.667674 47 H 2.672229 8.948435 7.712737 9.011774 8.193167 48 H 2.672943 8.043783 6.960577 8.488084 5.961141 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954808 4.797080 0.000000 39 H 3.083327 4.625392 2.398788 0.000000 40 H 4.981853 6.206338 6.002941 4.952652 0.000000 41 H 4.464244 6.232586 4.736019 2.502791 4.298688 42 H 6.172136 6.983528 4.554547 5.284775 4.175699 43 H 6.857747 5.700978 6.556984 8.253641 9.350875 44 H 7.131935 8.289312 3.756047 4.579037 6.635397 45 H 8.023997 6.801495 7.374102 9.220030 11.163679 46 H 5.405976 4.698916 4.639164 6.058601 9.561182 47 H 9.732454 8.534014 8.815033 10.695680 13.291426 48 H 7.733719 6.990718 6.712415 8.144528 11.997704 41 42 43 44 45 41 H 0.000000 42 H 6.054767 0.000000 43 H 10.419955 7.491927 0.000000 44 H 5.486369 4.162770 9.282234 0.000000 45 H 11.585198 9.171550 2.222065 10.192528 0.000000 46 H 8.503495 8.320230 4.795484 8.055585 4.295547 47 H 13.159178 11.216396 4.678927 11.566469 2.457333 48 H 10.562771 10.552440 6.336886 9.750814 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933909 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2924409798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1334 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1603 1001. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000929 -0.000004686 -0.000002175 2 9 -0.000000636 -0.000003252 -0.000002913 3 9 0.000000547 0.000002502 -0.000004158 4 8 0.000000396 0.000002164 0.000000596 5 7 -0.000000387 -0.000001574 0.000002937 6 7 -0.000000062 -0.000000350 -0.000001077 7 7 0.000000023 0.000000288 0.000004493 8 7 -0.000000463 -0.000001632 0.000004954 9 7 0.000000607 0.000003272 0.000004614 10 6 0.000000027 0.000000140 -0.000000609 11 6 -0.000000062 -0.000000503 -0.000002810 12 6 -0.000000430 -0.000002005 0.000001198 13 6 0.000000177 0.000000787 -0.000001637 14 6 0.000000399 0.000001710 -0.000004435 15 6 -0.000000308 -0.000001600 -0.000001950 16 6 -0.000000115 -0.000000915 -0.000002706 17 6 0.000000666 0.000003113 -0.000001362 18 6 -0.000000350 -0.000001855 -0.000000379 19 6 -0.000000068 -0.000000428 -0.000003558 20 6 0.000000817 0.000003739 -0.000002245 21 6 -0.000000574 -0.000002781 0.000003286 22 6 -0.000000879 -0.000004291 -0.000000895 23 6 0.000000463 0.000001957 -0.000003351 24 6 -0.000000180 -0.000000794 0.000000665 25 6 0.000000039 0.000000220 0.000005676 26 6 -0.000000511 -0.000002227 0.000001296 27 6 0.000000301 0.000001702 0.000001112 28 6 -0.000000281 -0.000001200 0.000002389 29 6 0.000000471 0.000002762 0.000002039 30 6 0.000000207 0.000001313 0.000002743 31 6 0.000000598 0.000002439 0.000003685 32 1 -0.000000334 -0.000001883 -0.000003912 33 1 -0.000000465 -0.000002156 0.000002156 34 1 -0.000000768 -0.000003711 0.000000255 35 1 0.000000678 0.000003092 -0.000003383 36 1 0.000000575 0.000002482 -0.000005083 37 1 0.000000327 0.000001224 -0.000006040 38 1 0.000000440 0.000002245 0.000002212 39 1 0.000000921 0.000004477 -0.000000553 40 1 -0.000000320 -0.000001808 -0.000004408 41 1 0.000001165 0.000005561 -0.000002082 42 1 -0.000000935 -0.000004372 0.000002246 43 1 -0.000001187 -0.000005792 -0.000000571 44 1 0.000000233 0.000001559 0.000006999 45 1 -0.000000863 -0.000004153 0.000000972 46 1 0.000000571 0.000002810 0.000000597 47 1 -0.000000484 -0.000002293 0.000002786 48 1 0.000000946 0.000004704 0.000002388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006999 RMS 0.000002394 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 0.000000019 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 75 Trust test= 0.00D+00 RLast= 9.79D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00281 0.00486 0.00517 Eigenvalues --- 0.00691 0.00993 0.01313 0.01511 0.01566 Eigenvalues --- 0.01578 0.01804 0.01885 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02250 0.02259 0.02268 0.02286 0.02342 Eigenvalues --- 0.02378 0.02460 0.03098 0.03352 0.03948 Eigenvalues --- 0.04830 0.04999 0.05296 0.05507 0.05636 Eigenvalues --- 0.05683 0.05832 0.05998 0.06378 0.06596 Eigenvalues --- 0.07280 0.08338 0.08405 0.09408 0.12001 Eigenvalues --- 0.14551 0.15737 0.15866 0.15959 0.15999 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16013 Eigenvalues --- 0.16027 0.16096 0.16152 0.16402 0.17241 Eigenvalues --- 0.18174 0.19147 0.20095 0.21057 0.22023 Eigenvalues --- 0.22434 0.22922 0.23447 0.23845 0.24126 Eigenvalues --- 0.24297 0.24556 0.24747 0.24960 0.24985 Eigenvalues --- 0.25140 0.25758 0.26111 0.26796 0.26922 Eigenvalues --- 0.27866 0.28334 0.29863 0.31556 0.32291 Eigenvalues --- 0.33010 0.33509 0.33805 0.34068 0.34430 Eigenvalues --- 0.34458 0.34521 0.34576 0.34910 0.35363 Eigenvalues --- 0.35375 0.35461 0.35487 0.35521 0.35586 Eigenvalues --- 0.35683 0.35870 0.35996 0.36525 0.36616 Eigenvalues --- 0.37846 0.40951 0.41489 0.42229 0.42327 Eigenvalues --- 0.43352 0.43422 0.45048 0.45559 0.46066 Eigenvalues --- 0.46500 0.46731 0.47069 0.47348 0.47457 Eigenvalues --- 0.48018 0.49153 0.50746 0.51157 0.51322 Eigenvalues --- 0.52489 0.53040 0.54422 0.55486 0.59700 Eigenvalues --- 0.63290 0.64016 1.22696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.81247467D-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= 1.01146839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 -0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 -0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 0.00000 0.00000 -0.00000 -0.00000 1.86573 A3 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A4 1.91125 0.00000 0.00000 0.00000 0.00000 1.91125 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95266 -0.00000 0.00000 -0.00000 -0.00000 1.95266 A7 1.77915 -0.00000 0.00000 -0.00000 -0.00000 1.77915 A8 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A9 1.86424 0.00000 0.00000 0.00000 0.00000 1.86424 A10 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A11 1.93393 -0.00000 0.00000 -0.00000 -0.00000 1.93393 A12 1.92279 -0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A14 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A15 1.93646 0.00000 0.00000 0.00000 0.00000 1.93646 A16 1.95676 -0.00000 0.00000 0.00000 0.00000 1.95676 A17 1.84973 -0.00000 0.00000 -0.00000 -0.00000 1.84973 A18 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A19 1.90995 -0.00000 0.00000 -0.00000 -0.00000 1.90995 A20 1.87927 -0.00000 0.00000 -0.00000 -0.00000 1.87927 A21 1.93353 -0.00000 0.00000 -0.00000 -0.00000 1.93353 A22 1.90104 0.00000 0.00000 0.00000 0.00000 1.90104 A23 1.87626 0.00000 0.00000 -0.00000 -0.00000 1.87626 A24 1.89497 0.00000 0.00000 0.00000 0.00000 1.89497 A25 1.95703 0.00000 0.00000 0.00000 0.00000 1.95703 A26 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A27 2.14224 -0.00000 0.00000 -0.00000 -0.00000 2.14224 A28 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A29 2.02935 0.00000 0.00000 0.00000 0.00000 2.02935 A30 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A31 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A32 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A33 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A34 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A35 1.89107 -0.00000 0.00000 -0.00000 -0.00000 1.89107 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11174 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A38 2.18477 0.00000 0.00000 -0.00000 -0.00000 2.18477 A39 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A40 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A41 2.16077 -0.00000 0.00000 -0.00000 -0.00000 2.16077 A42 2.13342 0.00000 0.00000 -0.00000 -0.00000 2.13342 A43 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 A44 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A47 2.20260 0.00000 0.00000 0.00000 0.00000 2.20260 A48 2.04606 -0.00000 0.00000 -0.00000 -0.00000 2.04606 A49 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A53 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A54 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A55 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A56 2.21480 -0.00000 0.00000 -0.00000 -0.00000 2.21480 A57 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A58 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A59 2.24950 -0.00000 0.00000 0.00000 0.00000 2.24950 A60 2.06875 -0.00000 0.00000 -0.00000 -0.00000 2.06875 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A64 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A65 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A66 2.01711 0.00000 0.00000 0.00000 0.00000 2.01711 A67 2.11502 -0.00000 0.00000 -0.00000 -0.00000 2.11502 A68 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A69 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09655 -0.00000 0.00000 0.00000 0.00000 2.09655 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A73 2.07127 -0.00000 0.00000 0.00000 0.00000 2.07127 A74 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A75 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A78 2.09458 -0.00000 0.00000 -0.00000 -0.00000 2.09458 A79 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A80 2.08752 -0.00000 0.00000 -0.00000 -0.00000 2.08752 A81 2.08666 -0.00000 0.00000 -0.00000 -0.00000 2.08666 A82 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A83 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A84 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D2 -3.12644 -0.00000 0.00000 -0.00000 -0.00000 -3.12644 D3 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D4 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D5 -2.86609 0.00000 0.00000 -0.00000 -0.00000 -2.86609 D6 -0.79097 0.00000 0.00000 -0.00000 -0.00000 -0.79098 D7 1.33403 -0.00000 0.00000 -0.00000 -0.00000 1.33402 D8 3.00406 0.00000 0.00000 0.00000 0.00000 3.00406 D9 0.01699 0.00000 0.00000 0.00000 0.00000 0.01699 D10 -1.03561 -0.00000 0.00000 -0.00000 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3.14098 D120 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-2.565170D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472899 2.591664 2 9 0 -3.556752 -1.012208 1.734254 3 9 0 -6.955568 -0.992643 -1.493794 4 8 0 -0.810247 0.377283 -1.214069 5 7 0 -2.235620 1.998447 0.849178 6 7 0 1.595688 -1.030317 0.201465 7 7 0 -2.017949 2.782755 -0.241232 8 7 0 -3.912014 3.418885 0.836698 9 7 0 8.778249 0.623469 -1.724932 10 6 0 -1.520869 -0.153327 -0.117485 11 6 0 -0.845206 -1.510788 0.243363 12 6 0 -1.409799 0.829737 1.070456 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756612 -2.417714 -0.979193 15 6 0 0.511450 -1.321221 0.856837 16 6 0 -3.938724 -0.807457 0.446722 17 6 0 -3.444479 -0.186693 -1.787140 18 6 0 2.682266 -0.902063 1.038022 19 6 0 -5.273558 -1.016219 0.142529 20 6 0 -4.773423 -0.384851 -2.146438 21 6 0 -3.372120 2.383634 1.460536 22 6 0 2.406595 -1.104599 2.371479 23 6 0 -5.667465 -0.797248 -1.169841 24 6 0 3.989624 -0.576474 0.465084 25 6 0 -3.052093 3.614793 -0.192048 26 6 0 5.137300 -0.464390 1.265935 27 6 0 4.112198 -0.369040 -0.917646 28 6 0 6.366366 -0.156426 0.710284 29 6 0 5.337374 -0.060804 -1.484608 30 6 0 6.477968 0.048460 -0.674588 31 6 0 7.741155 0.364460 -1.251626 32 1 0 -1.489421 -1.977498 0.997826 33 1 0 -0.366614 1.145279 1.165273 34 1 0 -1.728064 0.376281 2.010276 35 1 0 -0.107645 -1.970309 -1.733200 36 1 0 -1.745554 -2.573575 -1.417950 37 1 0 -0.345412 -3.391304 -0.703503 38 1 0 -1.053967 1.317884 -1.280981 39 1 0 -2.721840 0.130885 -2.531348 40 1 0 -5.976834 -1.334803 0.901659 41 1 0 -5.117814 -0.224570 -3.161368 42 1 0 -3.750059 1.889222 2.345113 43 1 0 3.078934 -1.066117 3.216766 44 1 0 -3.177401 4.395985 -0.928547 45 1 0 5.071038 -0.621846 2.338292 46 1 0 3.225985 -0.453634 -1.537170 47 1 0 7.247358 -0.072889 1.337910 48 1 0 5.422591 0.097773 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414895 0.000000 3 F 8.734407 4.687497 0.000000 4 O 4.509946 4.262227 6.302374 0.000000 5 N 4.898725 3.404819 6.059212 2.986109 0.000000 6 N 2.573896 5.375631 8.717758 3.126275 4.926649 7 N 5.813324 4.546670 6.340554 2.862037 1.360704 8 N 6.981352 4.535020 5.844313 4.803951 2.197292 9 N 9.353522 12.914862 15.818288 9.605251 11.393942 10 C 3.772981 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504116 2.905649 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836821 14 C 3.988998 4.144759 6.381434 2.805361 5.003288 15 C 1.757641 4.173202 7.835164 2.986712 4.308904 16 C 5.198379 1.358515 3.591830 3.734863 3.306907 17 C 6.198210 3.618604 3.614326 2.754207 3.631301 18 C 2.544640 6.278711 9.965246 4.348135 5.712637 19 C 6.517989 2.341159 2.346757 4.868609 4.337814 20 C 7.357735 4.115049 2.357353 4.142092 4.592850 21 C 5.756748 3.411855 5.741812 4.212143 1.346759 22 C 1.711739 5.998007 10.129312 5.039860 5.787612 23 C 7.468803 3.596538 1.342510 4.997404 4.865173 24 C 3.977970 7.664753 11.126887 5.173776 6.747697 25 C 6.934397 5.037307 6.177388 4.068399 2.088864 26 C 4.693328 8.723873 12.415015 6.498626 7.784549 27 C 4.984116 8.139965 11.100282 4.987517 7.001532 28 C 6.068092 10.012450 13.528900 7.449279 8.868875 29 C 6.297498 9.506404 12.328212 6.169145 8.187631 30 C 6.767432 10.374157 13.498699 7.315548 9.058197 31 C 8.187175 11.766622 14.761234 8.551494 10.325664 32 H 2.794236 2.397492 6.087436 3.301325 4.048092 33 H 3.183580 3.893003 7.419951 2.539271 2.078700 34 H 3.145769 2.312615 6.440439 3.352430 2.058442 35 H 4.436956 4.983727 6.921502 2.504862 5.191144 36 H 4.849107 3.956601 5.445121 3.102246 5.126736 37 H 3.967021 4.681395 7.076178 3.831317 5.918878 38 H 5.102782 4.559046 6.341350 0.973965 2.529239 39 H 6.392781 4.494340 4.501476 2.334550 3.892576 40 H 6.936780 2.579551 2.610208 5.839620 5.010988 41 H 8.311510 5.198500 2.597706 4.765431 5.416025 42 H 5.622347 2.971332 5.772144 4.857595 2.131497 43 H 2.445901 6.799490 11.085395 6.069714 6.575827 44 H 7.890268 6.040114 6.605404 4.672784 3.129768 45 H 4.411811 8.657714 12.627812 6.943129 7.903838 46 H 4.921289 7.551142 10.195903 4.133520 6.444881 47 H 6.764165 10.852105 14.511636 8.464056 9.718856 48 H 7.126625 10.012741 12.471293 6.381492 8.593399 6 7 8 9 10 6 N 0.000000 7 N 5.271990 0.000000 8 N 7.108706 2.270259 0.000000 9 N 7.618083 11.109536 13.244586 0.000000 10 C 3.253271 2.980433 4.403264 10.452710 0.000000 11 C 2.488086 4.477128 5.836011 10.051871 1.558663 12 C 3.639767 2.429950 3.608241 10.566602 1.545948 13 C 4.677496 3.326719 4.136431 11.873860 1.529561 14 C 2.975255 5.401893 6.878947 10.035860 2.540488 15 C 1.299888 4.944314 6.483521 8.876222 2.538425 16 C 5.544325 4.129441 4.244380 12.980178 2.567535 17 C 5.483570 3.639016 4.483671 12.249707 2.547378 18 C 1.377290 6.107896 7.886421 6.864559 4.422911 19 C 6.869514 5.017815 4.691035 14.269873 3.859386 20 C 6.818713 4.610442 4.910146 13.595668 3.840489 21 C 6.157877 2.211129 1.323783 12.683724 3.514748 22 C 2.317768 6.443165 7.921001 7.769477 4.746033 23 C 7.395147 5.195932 4.988345 14.526019 4.326239 24 C 2.450795 6.919121 8.862103 5.400645 5.557335 25 C 6.582839 1.328216 1.355050 12.298567 4.068038 26 C 3.741173 8.000818 9.856680 4.835828 6.807483 27 C 2.832404 6.926042 9.045113 4.838266 5.693701 28 C 4.876674 8.935375 10.883194 3.515067 7.930555 29 C 4.216990 7.983269 10.151249 3.516476 6.993789 30 C 5.076207 8.935590 11.027033 2.593290 8.020753 31 C 6.467120 10.104908 12.226486 1.169046 9.345559 32 H 3.324040 4.947183 5.917420 10.936338 2.138342 33 H 3.084279 2.717811 4.224583 9.604899 2.159665 34 H 4.037034 3.308238 3.924838 11.153273 2.202448 35 H 2.743695 5.335434 7.079619 9.256720 2.812323 36 H 4.020951 5.490823 6.759183 11.002989 2.756682 37 H 3.187647 6.413274 7.840378 10.020125 3.494225 38 H 3.838277 2.038673 4.131247 9.866700 1.932921 39 H 5.240010 3.573864 4.855016 11.538847 2.711059 40 H 7.610919 5.825226 5.183170 15.114440 4.721246 41 H 7.551754 5.213478 5.541953 13.995823 4.712569 42 H 6.457240 3.238486 2.154394 13.233515 3.899447 43 H 3.360556 7.262905 8.640215 7.730283 5.754007 44 H 7.314648 2.102199 2.147200 12.561994 4.908988 45 H 4.100114 8.276413 9.963810 5.639505 7.050078 46 H 2.452199 6.297025 8.460655 5.658890 4.963700 47 H 5.843761 9.823152 11.703643 3.494216 8.888557 48 H 4.849093 8.241509 10.472133 3.496450 7.363033 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840833 4.498466 17 C 3.554208 3.652247 1.396527 3.585368 4.891538 18 C 3.666754 4.443555 5.892077 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860582 5.836916 20 C 4.733896 4.810156 2.440669 4.650781 6.150312 21 C 4.799305 2.533271 3.409323 5.987162 5.401160 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075478 5.078753 2.796742 5.174818 6.523877 24 C 4.929267 5.612279 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016396 6.502305 6.177640 26 C 6.158812 6.676637 8.310785 6.602595 4.722288 27 C 5.217986 5.990164 7.112418 5.282628 4.125630 28 C 7.352488 7.846718 9.432076 7.661891 5.971454 29 C 6.581233 7.269509 8.390759 6.553406 5.510041 30 C 7.543391 8.116184 9.476994 7.649441 6.310358 31 C 8.914995 9.452434 10.782006 8.945768 7.717238 32 H 1.096379 2.809303 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176812 2.636239 34 H 2.731749 1.090952 2.896847 4.205598 3.037657 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229353 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730223 38 H 3.220029 2.427790 2.700144 3.759547 3.739742 39 H 3.730397 3.896516 2.129708 3.573047 4.903323 40 H 5.176673 5.056831 3.427832 5.653408 6.488454 41 H 5.612640 5.724445 3.426226 5.347135 7.002659 42 H 4.941214 2.867765 3.712228 6.209786 5.539168 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810883 7.231134 7.034321 45 H 6.338840 6.761343 8.540902 6.942072 4.844964 46 H 4.567544 5.471495 6.301938 4.475492 3.721918 47 H 8.291874 8.708193 10.399956 8.656252 6.867475 48 H 7.049920 7.769068 8.674546 6.855082 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006876 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395868 4.142368 6.901443 4.112372 4.757984 22 C 6.637473 7.236831 1.376635 7.997548 8.513651 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931733 7.777553 1.464053 9.279222 9.145914 25 C 4.555265 4.141205 7.402562 5.147146 4.772815 26 C 9.119375 9.112920 2.504135 10.485824 10.482034 27 C 8.177472 7.608721 2.480616 9.467588 8.970197 28 C 10.328997 10.123771 3.773060 11.685436 11.502519 29 C 9.504394 8.787964 3.757789 10.777396 10.137615 30 C 10.511774 9.987393 4.271285 11.827915 11.355522 31 C 11.860748 11.212000 5.695518 13.161789 12.568883 32 H 2.769801 3.845162 4.308265 3.996910 4.817425 33 H 4.133941 4.468126 3.674707 5.458588 5.720900 34 H 2.955157 4.205162 4.693661 4.242412 5.208819 35 H 4.558667 3.784000 4.074853 5.578109 4.945091 36 H 3.377302 2.952940 5.332104 4.160200 3.806468 37 H 4.572873 4.587812 4.289063 5.535650 5.543293 38 H 3.977921 2.869581 4.925989 5.027859 4.181229 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303265 4.634471 7.132641 3.951457 5.137384 43 H 7.549011 8.268457 2.220627 8.900423 9.533498 44 H 5.435696 4.670059 8.140786 5.901951 5.185262 45 H 9.208057 9.472201 2.734129 10.582418 10.820462 46 H 7.442719 6.680481 2.669893 8.682173 8.022871 47 H 11.245543 11.139761 4.649465 12.613173 12.519471 48 H 9.872266 8.904766 4.627747 11.087070 10.215587 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722870 8.821896 0.000000 24 C 7.996777 2.533622 9.796994 0.000000 25 C 2.085474 7.657780 5.221337 8.220968 0.000000 26 C 8.975486 3.014771 11.080918 1.403953 9.264535 27 C 8.321537 3.777363 9.792281 1.403565 8.229489 28 C 10.092220 4.397544 12.196665 2.425998 10.185464 29 C 9.513382 4.954632 11.033944 2.425622 9.250074 30 C 10.345822 5.213842 12.184911 2.807356 10.186935 31 C 11.616272 6.613816 13.459099 4.231600 11.321731 32 H 4.772644 4.222299 4.852610 5.680371 5.927180 33 H 3.264011 3.769293 6.109435 4.736191 3.892636 34 H 2.652282 4.406686 5.197037 5.998943 4.134156 35 H 6.309799 4.890731 5.710083 4.854157 6.499099 36 H 5.958634 5.810163 4.312573 6.358183 6.442498 37 H 6.869784 4.717846 5.938926 5.299188 7.528154 38 H 3.745073 5.584297 5.076466 5.663492 3.233276 39 H 4.629565 7.201734 3.375180 7.383949 4.209394 40 H 4.574238 8.514414 2.162356 10.004796 5.852248 41 H 5.586785 9.381021 2.143889 9.809200 5.274919 42 H 1.081554 6.846024 4.821667 8.337677 3.146735 43 H 7.523379 1.080755 9.788468 2.939534 8.433293 44 H 3.129727 8.504564 5.764401 8.833675 1.080923 45 H 9.005015 2.708027 11.298373 2.163430 9.504578 46 H 7.782758 4.046318 8.907663 2.146451 7.601034 47 H 10.900590 5.056251 13.175969 3.410023 11.046197 48 H 9.934459 5.899852 11.211957 3.409771 9.474776 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735349 5.166379 6.872734 6.404060 7.171918 34 H 6.956579 6.575477 8.215447 7.894661 8.640308 35 H 6.226721 4.586531 7.153574 5.775486 6.968959 36 H 7.682810 6.278816 8.727843 7.515739 8.663369 37 H 6.519634 5.389825 7.583614 6.632979 7.641422 38 H 6.927847 5.446740 7.823047 6.541520 7.662192 39 H 8.748702 7.039746 9.653301 8.129166 9.385671 40 H 11.154115 10.297142 12.400798 11.633084 12.630126 41 H 11.172550 9.499909 12.119436 10.590056 11.862579 42 H 9.256850 8.806840 10.449852 10.052403 10.822178 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877917 8.708837 10.700174 9.626711 10.592055 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496294 3.322721 0.000000 34 H 10.015302 2.573379 1.777339 0.000000 35 H 8.202849 3.060696 4.263227 4.705938 0.000000 36 H 9.932641 2.501377 4.733329 4.522686 1.773713 37 H 8.933015 2.490406 4.906461 4.844689 1.770885 38 H 8.846697 4.030152 2.546843 3.489040 3.451411 39 H 10.543553 4.291760 4.499010 4.655551 3.447618 40 H 13.989545 4.534224 6.139615 4.712631 6.464807 41 H 13.013345 5.791104 6.570404 6.212674 5.494457 42 H 12.137110 4.677306 3.659669 2.547463 6.692967 43 H 6.614332 5.159861 4.579377 5.161721 5.956007 44 H 11.643559 6.868878 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836675 6.879800 6.724148 46 H 4.597562 5.566275 4.771425 6.149450 3.667673 47 H 2.672230 8.948435 7.712736 9.011772 8.193168 48 H 2.672943 8.043782 6.960580 8.488086 5.961140 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954808 4.797080 0.000000 39 H 3.083326 4.625391 2.398788 0.000000 40 H 4.981854 6.206340 6.002940 4.952652 0.000000 41 H 4.464243 6.232585 4.736018 2.502791 4.298688 42 H 6.172135 6.983526 4.554547 5.284776 4.175695 43 H 6.857747 5.700977 6.556985 8.253642 9.350874 44 H 7.131934 8.289311 3.756048 4.579038 6.635391 45 H 8.023997 6.801496 7.374102 9.220030 11.163679 46 H 5.405975 4.698913 4.639170 6.058603 9.561184 47 H 9.732454 8.534014 8.815034 10.695681 13.291426 48 H 7.733718 6.990715 6.712421 8.144531 11.997706 41 42 43 44 45 41 H 0.000000 42 H 6.054767 0.000000 43 H 10.419955 7.491926 0.000000 44 H 5.486367 4.162769 9.282236 0.000000 45 H 11.585197 9.171547 2.222065 10.192528 0.000000 46 H 8.503497 8.320234 4.795484 8.055594 4.295547 47 H 13.159178 11.216395 4.678927 11.566472 2.457333 48 H 10.562774 10.552444 6.336886 9.750824 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933911 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925240685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.22D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2619 186. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1460 486. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 2 cycles NFock= 2 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 -0.000000950 -0.000004738 -0.000002124 2 9 -0.000000648 -0.000003243 -0.000003043 3 9 0.000000625 0.000002518 -0.000004158 4 8 0.000000480 0.000002099 0.000000590 5 7 -0.000000350 -0.000001641 0.000003013 6 7 -0.000000034 -0.000000383 -0.000001022 7 7 -0.000000003 0.000000402 0.000004547 8 7 -0.000000379 -0.000001638 0.000004979 9 7 0.000000522 0.000003255 0.000004650 10 6 0.000000056 0.000000148 -0.000000623 11 6 -0.000000086 -0.000000503 -0.000002837 12 6 -0.000000444 -0.000002014 0.000001210 13 6 0.000000183 0.000000715 -0.000001408 14 6 0.000000418 0.000001713 -0.000004422 15 6 -0.000000250 -0.000001551 -0.000002010 16 6 -0.000000324 -0.000000994 -0.000002645 17 6 0.000000715 0.000003138 -0.000001448 18 6 -0.000000421 -0.000001863 -0.000000458 19 6 0.000000084 -0.000000374 -0.000003638 20 6 0.000000661 0.000003717 -0.000002299 21 6 -0.000000628 -0.000002770 0.000003302 22 6 -0.000000866 -0.000004260 -0.000000894 23 6 0.000000377 0.000001893 -0.000003142 24 6 -0.000000203 -0.000000800 0.000000659 25 6 -0.000000019 0.000000235 0.000005545 26 6 -0.000000523 -0.000002225 0.000001299 27 6 0.000000315 0.000001704 0.000001101 28 6 -0.000000269 -0.000001199 0.000002451 29 6 0.000000402 0.000002745 0.000002019 30 6 0.000000083 0.000001291 0.000002764 31 6 0.000000838 0.000002490 0.000003582 32 1 -0.000000346 -0.000001874 -0.000003906 33 1 -0.000000464 -0.000002159 0.000002153 34 1 -0.000000762 -0.000003722 0.000000260 35 1 0.000000683 0.000003099 -0.000003387 36 1 0.000000557 0.000002486 -0.000005087 37 1 0.000000326 0.000001223 -0.000006040 38 1 0.000000425 0.000002278 0.000002217 39 1 0.000000972 0.000004497 -0.000000602 40 1 -0.000000284 -0.000001788 -0.000004456 41 1 0.000001167 0.000005573 -0.000002128 42 1 -0.000000919 -0.000004353 0.000002240 43 1 -0.000001176 -0.000005787 -0.000000554 44 1 0.000000229 0.000001584 0.000006985 45 1 -0.000000858 -0.000004159 0.000000991 46 1 0.000000581 0.000002816 0.000000602 47 1 -0.000000455 -0.000002291 0.000002787 48 1 0.000000964 0.000004714 0.000002383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006985 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000036 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 76 Trust test= 0.00D+00 RLast= 7.31D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00102 0.00259 0.00281 0.00486 0.00518 Eigenvalues --- 0.00691 0.00993 0.01313 0.01510 0.01565 Eigenvalues --- 0.01579 0.01804 0.01885 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02250 0.02259 0.02268 0.02286 0.02341 Eigenvalues --- 0.02378 0.02460 0.03100 0.03351 0.03948 Eigenvalues --- 0.04828 0.04999 0.05296 0.05507 0.05636 Eigenvalues --- 0.05683 0.05831 0.05998 0.06372 0.06596 Eigenvalues --- 0.07276 0.08338 0.08405 0.09407 0.12002 Eigenvalues --- 0.14553 0.15734 0.15865 0.15959 0.15999 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16013 Eigenvalues --- 0.16027 0.16096 0.16150 0.16399 0.17243 Eigenvalues --- 0.18169 0.19144 0.20123 0.21051 0.22022 Eigenvalues --- 0.22436 0.22917 0.23445 0.23847 0.24123 Eigenvalues --- 0.24297 0.24556 0.24745 0.24959 0.24985 Eigenvalues --- 0.25142 0.25757 0.26111 0.26799 0.26904 Eigenvalues --- 0.27866 0.28334 0.29863 0.31561 0.32286 Eigenvalues --- 0.33003 0.33511 0.33799 0.34066 0.34431 Eigenvalues --- 0.34458 0.34522 0.34576 0.34910 0.35363 Eigenvalues --- 0.35375 0.35463 0.35486 0.35521 0.35589 Eigenvalues --- 0.35685 0.35869 0.35998 0.36519 0.36615 Eigenvalues --- 0.37833 0.40950 0.41485 0.42266 0.42328 Eigenvalues --- 0.43355 0.43458 0.45072 0.45558 0.46072 Eigenvalues --- 0.46461 0.46731 0.47072 0.47331 0.47456 Eigenvalues --- 0.48013 0.49155 0.50757 0.51150 0.51309 Eigenvalues --- 0.52496 0.53039 0.54414 0.55478 0.59708 Eigenvalues --- 0.63286 0.64013 1.22719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-7.80495492D-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= 1.02094064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 -0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.989044D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472901 2.591664 2 9 0 -3.556752 -1.012209 1.734254 3 9 0 -6.955568 -0.992645 -1.493793 4 8 0 -0.810247 0.377280 -1.214069 5 7 0 -2.235618 1.998448 0.849176 6 7 0 1.595688 -1.030318 0.201466 7 7 0 -2.017946 2.782755 -0.241235 8 7 0 -3.912009 3.418889 0.836695 9 7 0 8.778247 0.623474 -1.724932 10 6 0 -1.520869 -0.153329 -0.117485 11 6 0 -0.845206 -1.510789 0.243364 12 6 0 -1.409799 0.829737 1.070456 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756613 -2.417717 -0.979191 15 6 0 0.511450 -1.321222 0.856838 16 6 0 -3.938724 -0.807458 0.446723 17 6 0 -3.444480 -0.186694 -1.787140 18 6 0 2.682265 -0.902064 1.038022 19 6 0 -5.273558 -1.016220 0.142530 20 6 0 -4.773424 -0.384853 -2.146437 21 6 0 -3.372118 2.383637 1.460533 22 6 0 2.406594 -1.104600 2.371479 23 6 0 -5.667466 -0.797250 -1.169839 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052089 3.614794 -0.192052 26 6 0 5.137300 -0.464397 1.265934 27 6 0 4.112195 -0.369033 -0.917645 28 6 0 6.366367 -0.156431 0.710284 29 6 0 5.337371 -0.060795 -1.484606 30 6 0 6.477966 0.048463 -0.674588 31 6 0 7.741154 0.364464 -1.251626 32 1 0 -1.489421 -1.977498 0.997827 33 1 0 -0.366613 1.145278 1.165273 34 1 0 -1.728065 0.376282 2.010275 35 1 0 -0.107646 -1.970312 -1.733199 36 1 0 -1.745555 -2.573577 -1.417948 37 1 0 -0.345414 -3.391306 -0.703500 38 1 0 -1.053966 1.317881 -1.280982 39 1 0 -2.721841 0.130884 -2.531348 40 1 0 -5.976834 -1.334804 0.901660 41 1 0 -5.117815 -0.224572 -3.161367 42 1 0 -3.750057 1.889227 2.345111 43 1 0 3.078933 -1.066118 3.216766 44 1 0 -3.177395 4.395987 -0.928551 45 1 0 5.071040 -0.621859 2.338291 46 1 0 3.225981 -0.453622 -1.537168 47 1 0 7.247359 -0.072899 1.337909 48 1 0 5.422587 0.097788 -2.554606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414895 0.000000 3 F 8.734407 4.687497 0.000000 4 O 4.509947 4.262227 6.302374 0.000000 5 N 4.898727 3.404822 6.059213 2.986109 0.000000 6 N 2.573896 5.375630 8.717758 3.126274 4.926647 7 N 5.813325 4.546673 6.340557 2.862037 1.360704 8 N 6.981354 4.535025 5.844318 4.803951 2.197292 9 N 9.353523 12.914861 15.818288 9.605249 11.393938 10 C 3.772982 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134297 6.373595 2.385401 3.822956 12 C 3.504117 2.905650 6.375892 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420969 2.836822 14 C 3.988997 4.144757 6.381434 2.805361 5.003288 15 C 1.757641 4.173202 7.835164 2.986712 4.308904 16 C 5.198379 1.358515 3.591830 3.734863 3.306909 17 C 6.198211 3.618604 3.614326 2.754208 3.631302 18 C 2.544640 6.278710 9.965246 4.348135 5.712636 19 C 6.517990 2.341159 2.346757 4.868609 4.337816 20 C 7.357736 4.115049 2.357353 4.142092 4.592851 21 C 5.756750 3.411860 5.741815 4.212143 1.346759 22 C 1.711739 5.998007 10.129312 5.039860 5.787612 23 C 7.468803 3.596537 1.342510 4.997405 4.865175 24 C 3.977970 7.664752 11.126887 5.173775 6.747694 25 C 6.934399 5.037311 6.177393 4.068399 2.088865 26 C 4.693328 8.723873 12.415015 6.498627 7.784550 27 C 4.984116 8.139962 11.100280 4.987513 7.001525 28 C 6.068092 10.012450 13.528901 7.449279 8.868874 29 C 6.297498 9.506402 12.328211 6.169141 8.187624 30 C 6.767432 10.374156 13.498698 7.315546 9.058193 31 C 8.187176 11.766621 14.761234 8.551493 10.325660 32 H 2.794236 2.397491 6.087436 3.301325 4.048093 33 H 3.183581 3.893003 7.419951 2.539271 2.078700 34 H 3.145772 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983726 6.921502 2.504862 5.191144 36 H 4.849107 3.956600 5.445121 3.102245 5.126736 37 H 3.967020 4.681393 7.076177 3.831317 5.918878 38 H 5.102783 4.559047 6.341351 0.973965 2.529238 39 H 6.392782 4.494340 4.501476 2.334551 3.892576 40 H 6.936780 2.579550 2.610208 5.839621 5.010990 41 H 8.311511 5.198500 2.597706 4.765432 5.416025 42 H 5.622350 2.971338 5.772146 4.857596 2.131497 43 H 2.445901 6.799490 11.085395 6.069714 6.575827 44 H 7.890270 6.040118 6.605410 4.672785 3.129768 45 H 4.411811 8.657715 12.627813 6.943132 7.903843 46 H 4.921289 7.551138 10.195900 4.133513 6.444870 47 H 6.764165 10.852106 14.511637 8.464057 9.718858 48 H 7.126625 10.012738 12.471291 6.381486 8.593389 6 7 8 9 10 6 N 0.000000 7 N 5.271988 0.000000 8 N 7.108704 2.270258 0.000000 9 N 7.618084 11.109529 13.244579 0.000000 10 C 3.253270 2.980434 4.403265 10.452709 0.000000 11 C 2.488086 4.477128 5.836012 10.051871 1.558663 12 C 3.639766 2.429950 3.608242 10.566599 1.545948 13 C 4.677496 3.326721 4.136433 11.873859 1.529561 14 C 2.975255 5.401893 6.878948 10.035862 2.540488 15 C 1.299888 4.944314 6.483521 8.876222 2.538425 16 C 5.544324 4.129444 4.244385 12.980178 2.567535 17 C 5.483570 3.639018 4.483673 12.249706 2.547379 18 C 1.377290 6.107894 7.886420 6.864560 4.422911 19 C 6.869513 5.017818 4.691041 14.269872 3.859386 20 C 6.818713 4.610444 4.910149 13.595668 3.840490 21 C 6.157876 2.211129 1.323783 12.683719 3.514748 22 C 2.317768 6.443164 7.921001 7.769478 4.746033 23 C 7.395147 5.195935 4.988349 14.526019 4.326239 24 C 2.450795 6.919118 8.862099 5.400645 5.557334 25 C 6.582837 1.328216 1.355050 12.298559 4.068039 26 C 3.741173 8.000819 9.856680 4.835829 6.807484 27 C 2.832405 6.926032 9.045104 4.838267 5.693698 28 C 4.876674 8.935374 10.883193 3.515067 7.930555 29 C 4.216990 7.983260 10.151240 3.516477 6.993786 30 C 5.076208 8.935585 11.027027 2.593290 8.020752 31 C 6.467120 10.104902 12.226479 1.169046 9.345558 32 H 3.324040 4.947184 5.917422 10.936338 2.138342 33 H 3.084277 2.717811 4.224583 9.604897 2.159665 34 H 4.037035 3.308239 3.924839 11.153272 2.202448 35 H 2.743695 5.335434 7.079620 9.256721 2.812323 36 H 4.020952 5.490824 6.759185 11.002990 2.756681 37 H 3.187648 6.413274 7.840380 10.020128 3.494225 38 H 3.838275 2.038673 4.131247 9.866697 1.932921 39 H 5.240011 3.573864 4.855016 11.538846 2.711059 40 H 7.610918 5.825230 5.183176 15.114439 4.721246 41 H 7.551754 5.213480 5.541955 13.995823 4.712570 42 H 6.457240 3.238486 2.154394 13.233511 3.899448 43 H 3.360556 7.262904 8.640214 7.730284 5.754007 44 H 7.314645 2.102199 2.147201 12.561985 4.908989 45 H 4.100114 8.276417 9.963815 5.639505 7.050080 46 H 2.452199 6.297011 8.460642 5.658891 4.963695 47 H 5.843761 9.823153 11.703645 3.494217 8.888559 48 H 4.849094 8.241496 10.472120 3.496450 7.363029 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076510 1.394687 3.840832 4.498466 17 C 3.554208 3.652247 1.396527 3.585369 4.891539 18 C 3.666754 4.443554 5.892077 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860581 5.836915 20 C 4.733896 4.810156 2.440669 4.650781 6.150312 21 C 4.799306 2.533271 3.409324 5.987163 5.401160 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075478 5.078753 2.796743 5.174818 6.523877 24 C 4.929267 5.612278 7.043203 5.291773 3.578520 25 C 5.597457 3.470963 4.016398 6.502306 6.177640 26 C 6.158812 6.676638 8.310785 6.602595 4.722287 27 C 5.217986 5.990159 7.112416 5.282630 4.125630 28 C 7.352488 7.846719 9.432077 7.661891 5.971454 29 C 6.581233 7.269504 8.390756 6.553408 5.510041 30 C 7.543392 8.116182 9.476993 7.649442 6.310358 31 C 8.914995 9.452432 10.782006 8.945769 7.717239 32 H 1.096379 2.809303 2.637339 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896846 4.205598 3.037658 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730223 38 H 3.220029 2.427790 2.700145 3.759546 3.739742 39 H 3.730398 3.896516 2.129708 3.573048 4.903324 40 H 5.176672 5.056831 3.427832 5.653407 6.488453 41 H 5.612641 5.724445 3.426227 5.347136 7.002659 42 H 4.941216 2.867765 3.712230 6.209788 5.539169 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810885 7.231134 7.034321 45 H 6.338840 6.761347 8.540904 6.942070 4.844964 46 H 4.567544 5.471487 6.301934 4.475496 3.721918 47 H 8.291874 8.708196 10.399958 8.656252 6.867475 48 H 7.049920 7.769061 8.674543 6.855086 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648013 6.784563 0.000000 19 C 1.384881 2.785187 8.006876 0.000000 20 C 2.756773 1.390846 8.123767 2.426547 0.000000 21 C 3.395872 4.142369 6.901442 4.112376 4.757986 22 C 6.637473 7.236832 1.376635 7.997548 8.513652 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931732 7.777553 1.464053 9.279221 9.145914 25 C 4.555269 4.141207 7.402560 5.147151 4.772818 26 C 9.119376 9.112921 2.504135 10.485824 10.482035 27 C 8.177470 7.608719 2.480616 9.467586 8.970195 28 C 10.328998 10.123771 3.773060 11.685437 11.502520 29 C 9.504392 8.787962 3.757789 10.777394 10.137613 30 C 10.511773 9.987392 4.271286 11.827914 11.355522 31 C 11.860748 11.212000 5.695519 13.161789 12.568883 32 H 2.769800 3.845163 4.308265 3.996909 4.817426 33 H 4.133941 4.468126 3.674706 5.458588 5.720900 34 H 2.955156 4.205161 4.693661 4.242411 5.208819 35 H 4.558667 3.784001 4.074853 5.578109 4.945092 36 H 3.377301 2.952941 5.332104 4.160200 3.806468 37 H 4.572872 4.587812 4.289064 5.535649 5.543293 38 H 3.977922 2.869582 4.925988 5.027860 4.181230 39 H 3.351148 1.084854 6.558334 3.869978 2.150147 40 H 2.153823 3.867896 8.670978 1.082761 3.411964 41 H 3.840355 2.165638 8.884544 3.400985 1.083687 42 H 3.303269 4.634472 7.132641 3.951460 5.137385 43 H 7.549011 8.268457 2.220627 8.900423 9.533498 44 H 5.435700 4.670061 8.140784 5.901956 5.185266 45 H 9.208058 9.472203 2.734129 10.582420 10.820464 46 H 7.442716 6.680478 2.669893 8.682170 8.022869 47 H 11.245544 11.139762 4.649466 12.613174 12.519473 48 H 9.872263 8.904763 4.627747 11.087068 10.215585 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722872 8.821896 0.000000 24 C 7.996775 2.533622 9.796994 0.000000 25 C 2.085474 7.657780 5.221341 8.220965 0.000000 26 C 8.975487 3.014771 11.080918 1.403953 9.264535 27 C 8.321530 3.777363 9.792280 1.403565 8.229479 28 C 10.092220 4.397544 12.196665 2.425999 10.185463 29 C 9.513374 4.954632 11.033942 2.425622 9.250064 30 C 10.345818 5.213842 12.184910 2.807357 10.186928 31 C 11.616268 6.613816 13.459099 4.231600 11.321724 32 H 4.772646 4.222299 4.852610 5.680371 5.927181 33 H 3.264011 3.769292 6.109435 4.736189 3.892636 34 H 2.652282 4.406687 5.197036 5.998943 4.134156 35 H 6.309800 4.890730 5.710083 4.854157 6.499099 36 H 5.958635 5.810163 4.312573 6.358183 6.442499 37 H 6.869785 4.717846 5.938926 5.299189 7.528154 38 H 3.745073 5.584297 5.076467 5.663490 3.233276 39 H 4.629565 7.201734 3.375181 7.383949 4.209394 40 H 4.574242 8.514414 2.162356 10.004796 5.852253 41 H 5.586786 9.381022 2.143889 9.809200 5.274921 42 H 1.081554 6.846025 4.821669 8.337676 3.146735 43 H 7.523379 1.080755 9.788468 2.939534 8.433292 44 H 3.129727 8.504563 5.764406 8.833671 1.080923 45 H 9.005020 2.708027 11.298374 2.163430 9.504583 46 H 7.782748 4.046318 8.907661 2.146451 7.601020 47 H 10.900592 5.056251 13.175970 3.410023 11.046198 48 H 9.934449 5.899853 11.211955 3.409772 9.474762 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426010 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451625 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735351 5.166373 6.872735 6.404054 7.171915 34 H 6.956581 6.575473 8.215448 7.894658 8.640307 35 H 6.226720 4.586533 7.153573 5.775488 6.968960 36 H 7.682809 6.278818 8.727843 7.515741 8.663370 37 H 6.519633 5.389830 7.583613 6.632983 7.641424 38 H 6.927848 5.446734 7.823047 6.541513 7.662189 39 H 8.748703 7.039744 9.653302 8.129164 9.385670 40 H 11.154115 10.297140 12.400798 11.633082 12.630124 41 H 11.172551 9.499908 12.119437 10.590055 11.862578 42 H 9.256851 8.806834 10.449852 10.052397 10.822175 43 H 2.899084 4.318207 4.232871 5.311697 5.285674 44 H 9.877917 8.708826 10.700172 9.626699 10.592048 45 H 1.085880 3.403590 2.131877 3.873018 3.392081 46 H 3.392733 1.084591 3.873162 2.148265 3.401697 47 H 2.147278 3.873561 1.084914 3.408049 2.157971 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496291 3.322720 0.000000 34 H 10.015301 2.573379 1.777339 0.000000 35 H 8.202850 3.060696 4.263227 4.705939 0.000000 36 H 9.932643 2.501377 4.733328 4.522686 1.773713 37 H 8.933018 2.490406 4.906461 4.844690 1.770885 38 H 8.846694 4.030152 2.546843 3.489039 3.451411 39 H 10.543553 4.291761 4.499010 4.655550 3.447620 40 H 13.989544 4.534223 6.139615 4.712630 6.464806 41 H 13.013345 5.791105 6.570405 6.212674 5.494458 42 H 12.137107 4.677308 3.659668 2.547464 6.692968 43 H 6.614333 5.159861 4.579377 5.161722 5.956006 44 H 11.643550 6.868879 4.780345 5.186066 7.113408 45 H 4.581468 6.831856 5.836679 6.879805 6.724146 46 H 4.597562 5.566276 4.771415 6.149445 3.667676 47 H 2.672230 8.948435 7.712739 9.011775 8.193167 48 H 2.672943 8.043783 6.960573 8.488081 5.961142 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954808 4.797080 0.000000 39 H 3.083327 4.625392 2.398788 0.000000 40 H 4.981853 6.206339 6.002941 4.952652 0.000000 41 H 4.464244 6.232586 4.736019 2.502792 4.298688 42 H 6.172136 6.983528 4.554547 5.284776 4.175699 43 H 6.857747 5.700977 6.556985 8.253642 9.350874 44 H 7.131935 8.289312 3.756047 4.579038 6.635397 45 H 8.023996 6.801493 7.374106 9.220033 11.163679 46 H 5.405978 4.698920 4.639160 6.058600 9.561181 47 H 9.732453 8.534013 8.815036 10.695683 13.291426 48 H 7.733721 6.990722 6.712412 8.144528 11.997703 41 42 43 44 45 41 H 0.000000 42 H 6.054768 0.000000 43 H 10.419956 7.491927 0.000000 44 H 5.486370 4.162770 9.282235 0.000000 45 H 11.585200 9.171552 2.222065 10.192533 0.000000 46 H 8.503495 8.320225 4.795484 8.055579 4.295547 47 H 13.159180 11.216397 4.678927 11.566473 2.457333 48 H 10.562771 10.552435 6.336886 9.750808 4.958016 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933909 0.0607892 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2923890990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3228 561. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2262 2047. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000922 -0.000004679 -0.000002228 2 9 -0.000000605 -0.000003281 -0.000002753 3 9 0.000000480 0.000002487 -0.000004158 4 8 0.000000375 0.000002191 0.000000625 5 7 -0.000000384 -0.000001607 0.000003006 6 7 -0.000000116 -0.000000356 -0.000001078 7 7 0.000000018 0.000000284 0.000004485 8 7 -0.000000419 -0.000001643 0.000004930 9 7 0.000000735 0.000003304 0.000004558 10 6 -0.000000004 0.000000122 -0.000000626 11 6 -0.000000032 -0.000000489 -0.000002807 12 6 -0.000000400 -0.000001999 0.000001186 13 6 0.000000159 0.000000840 -0.000001895 14 6 0.000000392 0.000001718 -0.000004451 15 6 -0.000000387 -0.000001618 -0.000001947 16 6 0.000000111 -0.000000852 -0.000002782 17 6 0.000000559 0.000003076 -0.000001319 18 6 -0.000000282 -0.000001848 -0.000000340 19 6 -0.000000240 -0.000000481 -0.000003485 20 6 0.000001010 0.000003762 -0.000002165 21 6 -0.000000569 -0.000002751 0.000003238 22 6 -0.000000871 -0.000004292 -0.000000876 23 6 0.000000531 0.000002038 -0.000003627 24 6 -0.000000104 -0.000000778 0.000000664 25 6 -0.000000023 0.000000256 0.000005689 26 6 -0.000000439 -0.000002204 0.000001230 27 6 0.000000373 0.000001715 0.000001109 28 6 -0.000000284 -0.000001168 0.000002164 29 6 0.000000686 0.000002785 0.000002157 30 6 0.000000370 0.000001350 0.000002691 31 6 -0.000000000 0.000002289 0.000003951 32 1 -0.000000327 -0.000001884 -0.000003908 33 1 -0.000000479 -0.000002155 0.000002161 34 1 -0.000000771 -0.000003709 0.000000264 35 1 0.000000666 0.000003080 -0.000003373 36 1 0.000000600 0.000002486 -0.000005072 37 1 0.000000326 0.000001224 -0.000006042 38 1 0.000000454 0.000002211 0.000002212 39 1 0.000000843 0.000004440 -0.000000466 40 1 -0.000000376 -0.000001835 -0.000004339 41 1 0.000001173 0.000005546 -0.000002009 42 1 -0.000000931 -0.000004380 0.000002252 43 1 -0.000001194 -0.000005792 -0.000000582 44 1 0.000000240 0.000001550 0.000007006 45 1 -0.000000865 -0.000004151 0.000000959 46 1 0.000000562 0.000002809 0.000000588 47 1 -0.000000558 -0.000002303 0.000002760 48 1 0.000000918 0.000004691 0.000002444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007006 RMS 0.000002396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000049 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 77 Trust test= 0.00D+00 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00281 0.00486 0.00518 Eigenvalues --- 0.00691 0.00993 0.01313 0.01511 0.01565 Eigenvalues --- 0.01578 0.01804 0.01885 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02250 0.02259 0.02268 0.02286 0.02341 Eigenvalues --- 0.02378 0.02460 0.03098 0.03352 0.03948 Eigenvalues --- 0.04829 0.05000 0.05298 0.05507 0.05636 Eigenvalues --- 0.05683 0.05831 0.05998 0.06375 0.06597 Eigenvalues --- 0.07280 0.08337 0.08405 0.09407 0.12000 Eigenvalues --- 0.14551 0.15738 0.15863 0.15960 0.15999 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16013 Eigenvalues --- 0.16027 0.16097 0.16148 0.16403 0.17242 Eigenvalues --- 0.18178 0.19145 0.20096 0.21056 0.22023 Eigenvalues --- 0.22433 0.22916 0.23447 0.23848 0.24120 Eigenvalues --- 0.24298 0.24557 0.24748 0.24959 0.24983 Eigenvalues --- 0.25143 0.25761 0.26111 0.26807 0.26913 Eigenvalues --- 0.27867 0.28332 0.29864 0.31568 0.32300 Eigenvalues --- 0.33008 0.33506 0.33794 0.34064 0.34432 Eigenvalues --- 0.34458 0.34522 0.34576 0.34911 0.35362 Eigenvalues --- 0.35375 0.35464 0.35486 0.35525 0.35590 Eigenvalues --- 0.35685 0.35872 0.35997 0.36512 0.36614 Eigenvalues --- 0.37843 0.40953 0.41487 0.42239 0.42331 Eigenvalues --- 0.43375 0.43446 0.45072 0.45565 0.46068 Eigenvalues --- 0.46514 0.46730 0.47072 0.47343 0.47458 Eigenvalues --- 0.48026 0.49165 0.50746 0.51160 0.51323 Eigenvalues --- 0.52491 0.53043 0.54414 0.55511 0.59705 Eigenvalues --- 0.63281 0.64008 1.22709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.38605597D-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= 1.01286283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 -0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 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3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D102 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D103 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D104 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D105 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D106 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D107 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D108 -3.13974 -0.00000 0.00000 0.00000 0.00000 -3.13974 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D111 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D112 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00147 D113 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D114 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D120 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-9.656529D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472898 2.591664 2 9 0 -3.556753 -1.012208 1.734254 3 9 0 -6.955567 -0.992643 -1.493796 4 8 0 -0.810246 0.377283 -1.214068 5 7 0 -2.235620 1.998447 0.849179 6 7 0 1.595688 -1.030317 0.201465 7 7 0 -2.017950 2.782755 -0.241231 8 7 0 -3.912014 3.418884 0.836699 9 7 0 8.778249 0.623468 -1.724933 10 6 0 -1.520869 -0.153327 -0.117484 11 6 0 -0.845206 -1.510788 0.243363 12 6 0 -1.409800 0.829737 1.070457 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756612 -2.417714 -0.979193 15 6 0 0.511450 -1.321221 0.856837 16 6 0 -3.938724 -0.807457 0.446722 17 6 0 -3.444478 -0.186693 -1.787141 18 6 0 2.682266 -0.902062 1.038022 19 6 0 -5.273558 -1.016218 0.142528 20 6 0 -4.773422 -0.384851 -2.146439 21 6 0 -3.372121 2.383633 1.460536 22 6 0 2.406595 -1.104598 2.371479 23 6 0 -5.667465 -0.797248 -1.169842 24 6 0 3.989624 -0.576474 0.465083 25 6 0 -3.052094 3.614793 -0.192047 26 6 0 5.137300 -0.464390 1.265934 27 6 0 4.112197 -0.369041 -0.917646 28 6 0 6.366366 -0.156426 0.710284 29 6 0 5.337374 -0.060804 -1.484608 30 6 0 6.477968 0.048460 -0.674589 31 6 0 7.741155 0.364459 -1.251627 32 1 0 -1.489421 -1.977498 0.997827 33 1 0 -0.366614 1.145280 1.165274 34 1 0 -1.728065 0.376281 2.010276 35 1 0 -0.107645 -1.970309 -1.733200 36 1 0 -1.745554 -2.573576 -1.417949 37 1 0 -0.345412 -3.391304 -0.703502 38 1 0 -1.053967 1.317884 -1.280980 39 1 0 -2.721839 0.130885 -2.531347 40 1 0 -5.976835 -1.334803 0.901657 41 1 0 -5.117812 -0.224570 -3.161369 42 1 0 -3.750060 1.889221 2.345114 43 1 0 3.078934 -1.066117 3.216766 44 1 0 -3.177402 4.395985 -0.928546 45 1 0 5.071039 -0.621846 2.338292 46 1 0 3.225985 -0.453635 -1.537170 47 1 0 7.247358 -0.072889 1.337910 48 1 0 5.422590 0.097772 -2.554609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509946 4.262227 6.302374 0.000000 5 N 4.898725 3.404819 6.059212 2.986109 0.000000 6 N 2.573896 5.375632 8.717758 3.126275 4.926649 7 N 5.813323 4.546669 6.340553 2.862037 1.360704 8 N 6.981351 4.535019 5.844313 4.803951 2.197292 9 N 9.353522 12.914862 15.818287 9.605250 11.393943 10 C 3.772981 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504115 2.905649 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836821 14 C 3.988998 4.144759 6.381433 2.805362 5.003288 15 C 1.757641 4.173203 7.835164 2.986712 4.308904 16 C 5.198379 1.358515 3.591831 3.734863 3.306906 17 C 6.198210 3.618604 3.614326 2.754207 3.631302 18 C 2.544640 6.278712 9.965246 4.348134 5.712637 19 C 6.517990 2.341159 2.346757 4.868609 4.337814 20 C 7.357735 4.115050 2.357353 4.142092 4.592850 21 C 5.756748 3.411854 5.741813 4.212143 1.346759 22 C 1.711739 5.998008 10.129312 5.039859 5.787612 23 C 7.468803 3.596538 1.342510 4.997404 4.865173 24 C 3.977970 7.664754 11.126887 5.173776 6.747697 25 C 6.934396 5.037306 6.177388 4.068399 2.088864 26 C 4.693328 8.723874 12.415015 6.498625 7.784549 27 C 4.984116 8.139965 11.100281 4.987516 7.001533 28 C 6.068092 10.012450 13.528900 7.449278 8.868875 29 C 6.297498 9.506404 12.328211 6.169145 8.187632 30 C 6.767432 10.374158 13.498698 7.315547 9.058197 31 C 8.187175 11.766623 14.761233 8.551493 10.325665 32 H 2.794236 2.397492 6.087436 3.301325 4.048092 33 H 3.183580 3.893003 7.419951 2.539271 2.078700 34 H 3.145769 2.312615 6.440439 3.352430 2.058442 35 H 4.436956 4.983727 6.921501 2.504862 5.191145 36 H 4.849107 3.956601 5.445120 3.102247 5.126736 37 H 3.967021 4.681395 7.076177 3.831317 5.918878 38 H 5.102781 4.559046 6.341350 0.973965 2.529239 39 H 6.392781 4.494340 4.501476 2.334550 3.892577 40 H 6.936782 2.579551 2.610208 5.839621 5.010987 41 H 8.311510 5.198500 2.597706 4.765431 5.416025 42 H 5.622347 2.971332 5.772145 4.857596 2.131497 43 H 2.445901 6.799491 11.085396 6.069713 6.575827 44 H 7.890268 6.040113 6.605404 4.672785 3.129768 45 H 4.411811 8.657715 12.627812 6.943129 7.903838 46 H 4.921289 7.551142 10.195902 4.133519 6.444882 47 H 6.764165 10.852106 14.511636 8.464055 9.718856 48 H 7.126625 10.012742 12.471291 6.381491 8.593400 6 7 8 9 10 6 N 0.000000 7 N 5.271990 0.000000 8 N 7.108706 2.270258 0.000000 9 N 7.618083 11.109536 13.244587 0.000000 10 C 3.253271 2.980433 4.403264 10.452709 0.000000 11 C 2.488086 4.477128 5.836011 10.051871 1.558663 12 C 3.639767 2.429950 3.608241 10.566602 1.545948 13 C 4.677496 3.326719 4.136431 11.873859 1.529561 14 C 2.975255 5.401893 6.878947 10.035860 2.540488 15 C 1.299888 4.944314 6.483521 8.876222 2.538425 16 C 5.544325 4.129440 4.244379 12.980178 2.567535 17 C 5.483569 3.639016 4.483671 12.249705 2.547378 18 C 1.377290 6.107896 7.886421 6.864559 4.422911 19 C 6.869514 5.017814 4.691035 14.269872 3.859386 20 C 6.818713 4.610442 4.910146 13.595666 3.840489 21 C 6.157877 2.211129 1.323783 12.683725 3.514748 22 C 2.317768 6.443164 7.921001 7.769477 4.746033 23 C 7.395147 5.195931 4.988345 14.526018 4.326239 24 C 2.450795 6.919122 8.862103 5.400645 5.557335 25 C 6.582839 1.328216 1.355050 12.298568 4.068038 26 C 3.741173 8.000819 9.856680 4.835828 6.807483 27 C 2.832404 6.926042 9.045113 4.838266 5.693701 28 C 4.876674 8.935375 10.883195 3.515067 7.930555 29 C 4.216990 7.983270 10.151250 3.516476 6.993789 30 C 5.076207 8.935591 11.027034 2.593290 8.020753 31 C 6.467120 10.104909 12.226486 1.169046 9.345559 32 H 3.324040 4.947183 5.917420 10.936337 2.138342 33 H 3.084280 2.717811 4.224583 9.604900 2.159665 34 H 4.037035 3.308238 3.924838 11.153274 2.202449 35 H 2.743695 5.335434 7.079619 9.256720 2.812323 36 H 4.020951 5.490824 6.759183 11.002988 2.756682 37 H 3.187647 6.413274 7.840378 10.020124 3.494225 38 H 3.838276 2.038673 4.131247 9.866700 1.932921 39 H 5.240009 3.573864 4.855017 11.538846 2.711059 40 H 7.610919 5.825226 5.183169 15.114440 4.721246 41 H 7.551753 5.213478 5.541954 13.995822 4.712569 42 H 6.457241 3.238486 2.154394 13.233515 3.899447 43 H 3.360556 7.262905 8.640215 7.730283 5.754007 44 H 7.314648 2.102199 2.147200 12.561995 4.908988 45 H 4.100115 8.276413 9.963811 5.639505 7.050078 46 H 2.452199 6.297025 8.460655 5.658890 4.963700 47 H 5.843761 9.823152 11.703644 3.494216 8.888557 48 H 4.849093 8.241510 10.472134 3.496450 7.363033 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840833 4.498466 17 C 3.554207 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443555 5.892077 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860581 5.836916 20 C 4.733896 4.810156 2.440669 4.650780 6.150311 21 C 4.799305 2.533271 3.409323 5.987162 5.401160 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075478 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612279 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016395 6.502305 6.177640 26 C 6.158812 6.676637 8.310785 6.602595 4.722288 27 C 5.217986 5.990165 7.112417 5.282628 4.125630 28 C 7.352488 7.846719 9.432076 7.661891 5.971454 29 C 6.581232 7.269509 8.390758 6.553406 5.510041 30 C 7.543391 8.116184 9.476993 7.649440 6.310358 31 C 8.914995 9.452435 10.782006 8.945767 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176812 2.636239 34 H 2.731748 1.090952 2.896847 4.205598 3.037657 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229353 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739742 39 H 3.730397 3.896516 2.129708 3.573047 4.903322 40 H 5.176673 5.056831 3.427832 5.653408 6.488454 41 H 5.612640 5.724445 3.426226 5.347134 7.002658 42 H 4.941214 2.867765 3.712228 6.209786 5.539168 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457745 4.454050 4.810882 7.231134 7.034321 45 H 6.338840 6.761343 8.540902 6.942072 4.844964 46 H 4.567544 5.471495 6.301938 4.475492 3.721918 47 H 8.291874 8.708194 10.399956 8.656252 6.867475 48 H 7.049920 7.769069 8.674546 6.855082 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395868 4.142369 6.901443 4.112372 4.757985 22 C 6.637473 7.236831 1.376635 7.997548 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777552 1.464053 9.279222 9.145914 25 C 4.555264 4.141205 7.402563 5.147146 4.772815 26 C 9.119375 9.112919 2.504135 10.485824 10.482033 27 C 8.177472 7.608720 2.480616 9.467588 8.970196 28 C 10.328998 10.123770 3.773060 11.685437 11.502518 29 C 9.504394 8.787963 3.757788 10.777396 10.137614 30 C 10.511774 9.987392 4.271285 11.827915 11.355521 31 C 11.860748 11.211999 5.695518 13.161789 12.568881 32 H 2.769801 3.845162 4.308265 3.996910 4.817426 33 H 4.133941 4.468126 3.674707 5.458588 5.720900 34 H 2.955157 4.205162 4.693661 4.242412 5.208819 35 H 4.558667 3.783999 4.074853 5.578109 4.945090 36 H 3.377301 2.952940 5.332104 4.160200 3.806467 37 H 4.572873 4.587811 4.289063 5.535650 5.543292 38 H 3.977921 2.869581 4.925989 5.027859 4.181229 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303265 4.634472 7.132641 3.951457 5.137385 43 H 7.549011 8.268456 2.220627 8.900424 9.533497 44 H 5.435695 4.670059 8.140787 5.901951 5.185262 45 H 9.208057 9.472200 2.734129 10.582419 10.820461 46 H 7.442719 6.680481 2.669893 8.682172 8.022870 47 H 11.245543 11.139760 4.649465 12.613173 12.519471 48 H 9.872266 8.904765 4.627747 11.087070 10.215586 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722870 8.821896 0.000000 24 C 7.996778 2.533622 9.796994 0.000000 25 C 2.085474 7.657780 5.221336 8.220969 0.000000 26 C 8.975486 3.014771 11.080918 1.403953 9.264535 27 C 8.321538 3.777363 9.792281 1.403565 8.229489 28 C 10.092221 4.397544 12.196664 2.425998 10.185464 29 C 9.513383 4.954632 11.033943 2.425622 9.250075 30 C 10.345823 5.213842 12.184910 2.807356 10.186935 31 C 11.616273 6.613816 13.459099 4.231600 11.321731 32 H 4.772644 4.222299 4.852611 5.680371 5.927180 33 H 3.264011 3.769293 6.109435 4.736192 3.892636 34 H 2.652282 4.406686 5.197037 5.998944 4.134156 35 H 6.309799 4.890731 5.710082 4.854157 6.499099 36 H 5.958634 5.810163 4.312572 6.358183 6.442498 37 H 6.869784 4.717846 5.938926 5.299188 7.528154 38 H 3.745074 5.584296 5.076466 5.663492 3.233276 39 H 4.629566 7.201733 3.375180 7.383948 4.209395 40 H 4.574238 8.514415 2.162356 10.004797 5.852247 41 H 5.586785 9.381021 2.143889 9.809199 5.274919 42 H 1.081554 6.846024 4.821667 8.337678 3.146735 43 H 7.523379 1.080755 9.788468 2.939534 8.433292 44 H 3.129727 8.504564 5.764400 8.833675 1.080923 45 H 9.005016 2.708027 11.298373 2.163430 9.504578 46 H 7.782759 4.046318 8.907662 2.146451 7.601035 47 H 10.900590 5.056251 13.175969 3.410023 11.046197 48 H 9.934460 5.899852 11.211956 3.409771 9.474777 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512743 8.389324 33 H 5.735350 5.166380 6.872735 6.404061 7.171918 34 H 6.956580 6.575477 8.215447 7.894662 8.640309 35 H 6.226720 4.586531 7.153573 5.775486 6.968959 36 H 7.682810 6.278816 8.727843 7.515739 8.663369 37 H 6.519634 5.389825 7.583613 6.632978 7.641421 38 H 6.927846 5.446740 7.823047 6.541519 7.662192 39 H 8.748701 7.039745 9.653300 8.129165 9.385669 40 H 11.154116 10.297142 12.400799 11.633084 12.630126 41 H 11.172549 9.499907 12.119435 10.590055 11.862577 42 H 9.256850 8.806841 10.449853 10.052404 10.822179 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877918 8.708838 10.700174 9.626712 10.592055 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496294 3.322720 0.000000 34 H 10.015302 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501377 4.733329 4.522686 1.773713 37 H 8.933015 2.490406 4.906461 4.844689 1.770885 38 H 8.846697 4.030152 2.546843 3.489040 3.451412 39 H 10.543552 4.291760 4.499010 4.655551 3.447617 40 H 13.989545 4.534225 6.139616 4.712631 6.464807 41 H 13.013343 5.791104 6.570404 6.212674 5.494456 42 H 12.137111 4.677306 3.659669 2.547463 6.692967 43 H 6.614332 5.159861 4.579377 5.161721 5.956006 44 H 11.643559 6.868877 4.780345 5.186066 7.113409 45 H 4.581467 6.831857 5.836675 6.879801 6.724148 46 H 4.597562 5.566275 4.771426 6.149451 3.667672 47 H 2.672229 8.948435 7.712737 9.011773 8.193167 48 H 2.672943 8.043782 6.960581 8.488087 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083326 4.625391 2.398788 0.000000 40 H 4.981854 6.206340 6.002940 4.952652 0.000000 41 H 4.464243 6.232585 4.736018 2.502791 4.298688 42 H 6.172134 6.983526 4.554548 5.284776 4.175695 43 H 6.857747 5.700977 6.556985 8.253641 9.350875 44 H 7.131934 8.289311 3.756048 4.579038 6.635390 45 H 8.023997 6.801496 7.374102 9.220029 11.163680 46 H 5.405975 4.698912 4.639170 6.058602 9.561183 47 H 9.732454 8.534014 8.815034 10.695680 13.291427 48 H 7.733717 6.990715 6.712421 8.144530 11.997706 41 42 43 44 45 41 H 0.000000 42 H 6.054768 0.000000 43 H 10.419954 7.491926 0.000000 44 H 5.486367 4.162769 9.282236 0.000000 45 H 11.585197 9.171548 2.222065 10.192528 0.000000 46 H 8.503496 8.320235 4.795484 8.055594 4.295547 47 H 13.159177 11.216396 4.678927 11.566472 2.457333 48 H 10.562772 10.552445 6.336886 9.750825 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933911 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925473433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 185. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1641 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1624 975. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 2 cycles NFock= 2 Conv=0.38D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000909 -0.000004724 -0.000002218 2 9 -0.000000620 -0.000003291 -0.000002808 3 9 0.000000491 0.000002489 -0.000004152 4 8 0.000000423 0.000002139 0.000000624 5 7 -0.000000414 -0.000001640 0.000003069 6 7 -0.000000130 -0.000000402 -0.000001123 7 7 0.000000027 0.000000404 0.000004511 8 7 -0.000000337 -0.000001679 0.000004972 9 7 0.000000628 0.000003278 0.000004605 10 6 -0.000000005 0.000000118 -0.000000641 11 6 -0.000000024 -0.000000489 -0.000002828 12 6 -0.000000410 -0.000002014 0.000001209 13 6 0.000000125 0.000000794 -0.000001785 14 6 0.000000389 0.000001725 -0.000004439 15 6 -0.000000360 -0.000001578 -0.000001922 16 6 0.000000062 -0.000000874 -0.000002832 17 6 0.000000578 0.000003075 -0.000001321 18 6 -0.000000297 -0.000001850 -0.000000314 19 6 -0.000000189 -0.000000474 -0.000003449 20 6 0.000000963 0.000003754 -0.000002183 21 6 -0.000000623 -0.000002739 0.000003283 22 6 -0.000000909 -0.000004272 -0.000000866 23 6 0.000000506 0.000002016 -0.000003561 24 6 -0.000000138 -0.000000792 0.000000678 25 6 -0.000000057 0.000000256 0.000005564 26 6 -0.000000425 -0.000002200 0.000001296 27 6 0.000000328 0.000001710 0.000001026 28 6 -0.000000296 -0.000001169 0.000002216 29 6 0.000000637 0.000002769 0.000002135 30 6 0.000000319 0.000001343 0.000002714 31 6 0.000000320 0.000002363 0.000003808 32 1 -0.000000337 -0.000001877 -0.000003913 33 1 -0.000000478 -0.000002153 0.000002159 34 1 -0.000000764 -0.000003712 0.000000260 35 1 0.000000672 0.000003086 -0.000003375 36 1 0.000000592 0.000002485 -0.000005073 37 1 0.000000328 0.000001223 -0.000006043 38 1 0.000000451 0.000002232 0.000002217 39 1 0.000000884 0.000004458 -0.000000507 40 1 -0.000000346 -0.000001820 -0.000004371 41 1 0.000001145 0.000005551 -0.000002054 42 1 -0.000000916 -0.000004352 0.000002240 43 1 -0.000001175 -0.000005786 -0.000000568 44 1 0.000000237 0.000001573 0.000006988 45 1 -0.000000880 -0.000004163 0.000000984 46 1 0.000000545 0.000002813 0.000000592 47 1 -0.000000528 -0.000002306 0.000002782 48 1 0.000000915 0.000004702 0.000002414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006988 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000030 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 78 Trust test= 0.00D+00 RLast= 1.39D-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 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00281 0.00486 0.00517 Eigenvalues --- 0.00692 0.00993 0.01313 0.01510 0.01565 Eigenvalues --- 0.01579 0.01804 0.01885 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02250 0.02259 0.02268 0.02286 0.02339 Eigenvalues --- 0.02378 0.02460 0.03100 0.03351 0.03948 Eigenvalues --- 0.04828 0.05000 0.05298 0.05507 0.05636 Eigenvalues --- 0.05683 0.05830 0.05999 0.06369 0.06597 Eigenvalues --- 0.07277 0.08339 0.08405 0.09408 0.11999 Eigenvalues --- 0.14554 0.15736 0.15858 0.15959 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16013 Eigenvalues --- 0.16027 0.16098 0.16146 0.16400 0.17243 Eigenvalues --- 0.18177 0.19142 0.20132 0.21048 0.22021 Eigenvalues --- 0.22433 0.22916 0.23447 0.23845 0.24111 Eigenvalues --- 0.24296 0.24557 0.24748 0.24965 0.24977 Eigenvalues --- 0.25143 0.25766 0.26112 0.26814 0.26910 Eigenvalues --- 0.27868 0.28328 0.29864 0.31581 0.32291 Eigenvalues --- 0.33011 0.33500 0.33783 0.34061 0.34432 Eigenvalues --- 0.34456 0.34524 0.34576 0.34911 0.35361 Eigenvalues --- 0.35374 0.35460 0.35486 0.35535 0.35587 Eigenvalues --- 0.35685 0.35874 0.35997 0.36507 0.36616 Eigenvalues --- 0.37844 0.40955 0.41491 0.42197 0.42329 Eigenvalues --- 0.43354 0.43453 0.45031 0.45540 0.46071 Eigenvalues --- 0.46541 0.46732 0.47069 0.47367 0.47456 Eigenvalues --- 0.48030 0.49166 0.50742 0.51164 0.51367 Eigenvalues --- 0.52467 0.53045 0.54427 0.55542 0.59716 Eigenvalues --- 0.63277 0.64001 1.22671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.99448159D-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= 1.01495994D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 -0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 0.00000 0.00000 0.00000 0.00000 1.86573 A3 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A4 1.91125 -0.00000 0.00000 -0.00000 -0.00000 1.91125 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95266 0.00000 0.00000 0.00000 0.00000 1.95266 A7 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A8 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A9 1.86424 -0.00000 0.00000 -0.00000 -0.00000 1.86424 A10 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A11 1.93393 0.00000 0.00000 0.00000 0.00000 1.93393 A12 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A14 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A15 1.93646 -0.00000 0.00000 -0.00000 -0.00000 1.93646 A16 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A17 1.84973 -0.00000 0.00000 0.00000 0.00000 1.84973 A18 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A19 1.90995 0.00000 0.00000 0.00000 0.00000 1.90995 A20 1.87927 0.00000 0.00000 0.00000 0.00000 1.87927 A21 1.93353 0.00000 0.00000 0.00000 0.00000 1.93353 A22 1.90104 -0.00000 0.00000 -0.00000 -0.00000 1.90104 A23 1.87626 -0.00000 0.00000 0.00000 0.00000 1.87626 A24 1.89497 -0.00000 0.00000 -0.00000 -0.00000 1.89497 A25 1.95703 -0.00000 0.00000 -0.00000 -0.00000 1.95703 A26 1.90013 0.00000 0.00000 -0.00000 -0.00000 1.90013 A27 2.14224 -0.00000 0.00000 -0.00000 -0.00000 2.14224 A28 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A29 2.02935 0.00000 0.00000 0.00000 0.00000 2.02935 A30 1.92286 0.00000 0.00000 -0.00000 -0.00000 1.92286 A31 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A32 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A33 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A34 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A35 1.89107 -0.00000 0.00000 -0.00000 -0.00000 1.89107 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11174 0.00000 0.00000 0.00000 0.00000 2.11174 A38 2.18477 -0.00000 0.00000 -0.00000 -0.00000 2.18477 A39 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A40 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A41 2.16077 -0.00000 0.00000 0.00000 0.00000 2.16077 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 A44 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A47 2.20260 0.00000 0.00000 0.00000 0.00000 2.20260 A48 2.04606 -0.00000 0.00000 -0.00000 -0.00000 2.04606 A49 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A53 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A54 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A55 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A56 2.21480 0.00000 0.00000 0.00000 0.00000 2.21480 A57 1.92848 -0.00000 0.00000 0.00000 0.00000 1.92848 A58 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A59 2.24950 -0.00000 0.00000 -0.00000 -0.00000 2.24950 A60 2.06875 -0.00000 0.00000 -0.00000 -0.00000 2.06875 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12292 0.00000 0.00000 -0.00000 -0.00000 2.12292 A64 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A65 2.07005 -0.00000 0.00000 0.00000 0.00000 2.07005 A66 2.01711 -0.00000 0.00000 -0.00000 -0.00000 2.01711 A67 2.11502 0.00000 0.00000 0.00000 0.00000 2.11502 A68 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A69 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A70 2.09655 -0.00000 0.00000 -0.00000 -0.00000 2.09655 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.11008 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A73 2.07127 0.00000 0.00000 -0.00000 -0.00000 2.07127 A74 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A75 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.08829 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-0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.245013D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472899 2.591665 2 9 0 -3.556753 -1.012210 1.734253 3 9 0 -6.955567 -0.992645 -1.493798 4 8 0 -0.810246 0.377282 -1.214067 5 7 0 -2.235620 1.998447 0.849179 6 7 0 1.595688 -1.030318 0.201466 7 7 0 -2.017948 2.782756 -0.241232 8 7 0 -3.912012 3.418887 0.836698 9 7 0 8.778247 0.623469 -1.724934 10 6 0 -1.520870 -0.153328 -0.117484 11 6 0 -0.845206 -1.510788 0.243364 12 6 0 -1.409800 0.829736 1.070458 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756612 -2.417715 -0.979191 15 6 0 0.511450 -1.321222 0.856838 16 6 0 -3.938724 -0.807458 0.446721 17 6 0 -3.444478 -0.186693 -1.787141 18 6 0 2.682266 -0.902063 1.038022 19 6 0 -5.273558 -1.016220 0.142528 20 6 0 -4.773421 -0.384852 -2.146439 21 6 0 -3.372120 2.383636 1.460536 22 6 0 2.406595 -1.104598 2.371479 23 6 0 -5.667465 -0.797249 -1.169843 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052091 3.614794 -0.192048 26 6 0 5.137300 -0.464391 1.265934 27 6 0 4.112196 -0.369039 -0.917646 28 6 0 6.366366 -0.156427 0.710283 29 6 0 5.337372 -0.060802 -1.484608 30 6 0 6.477967 0.048461 -0.674589 31 6 0 7.741154 0.364460 -1.251628 32 1 0 -1.489421 -1.977498 0.997828 33 1 0 -0.366615 1.145278 1.165276 34 1 0 -1.728067 0.376281 2.010277 35 1 0 -0.107646 -1.970310 -1.733199 36 1 0 -1.745554 -2.573576 -1.417948 37 1 0 -0.345412 -3.391304 -0.703501 38 1 0 -1.053965 1.317884 -1.280980 39 1 0 -2.721839 0.130886 -2.531347 40 1 0 -5.976835 -1.334805 0.901656 41 1 0 -5.117812 -0.224570 -3.161369 42 1 0 -3.750060 1.889225 2.345113 43 1 0 3.078934 -1.066117 3.216766 44 1 0 -3.177398 4.395987 -0.928547 45 1 0 5.071039 -0.621848 2.338292 46 1 0 3.225983 -0.453632 -1.537170 47 1 0 7.247358 -0.072891 1.337908 48 1 0 5.422588 0.097775 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509945 4.262227 6.302374 0.000000 5 N 4.898726 3.404821 6.059213 2.986109 0.000000 6 N 2.573896 5.375631 8.717757 3.126274 4.926649 7 N 5.813324 4.546672 6.340556 2.862037 1.360704 8 N 6.981353 4.535023 5.844317 4.803951 2.197292 9 N 9.353522 12.914861 15.818285 9.605248 11.393941 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134297 6.373595 2.385401 3.822956 12 C 3.504116 2.905649 6.375892 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420968 2.836822 14 C 3.988997 4.144757 6.381433 2.805362 5.003288 15 C 1.757641 4.173202 7.835164 2.986711 4.308904 16 C 5.198380 1.358515 3.591831 3.734863 3.306908 17 C 6.198211 3.618604 3.614326 2.754208 3.631302 18 C 2.544640 6.278712 9.965246 4.348134 5.712637 19 C 6.517991 2.341159 2.346757 4.868609 4.337816 20 C 7.357735 4.115050 2.357353 4.142092 4.592850 21 C 5.756750 3.411859 5.741815 4.212144 1.346759 22 C 1.711739 5.998009 10.129312 5.039859 5.787612 23 C 7.468804 3.596538 1.342510 4.997405 4.865175 24 C 3.977970 7.664754 11.126886 5.173775 6.747696 25 C 6.934397 5.037310 6.177391 4.068400 2.088865 26 C 4.693328 8.723874 12.415015 6.498624 7.784549 27 C 4.984116 8.139964 11.100280 4.987514 7.001531 28 C 6.068092 10.012451 13.528900 7.449277 8.868875 29 C 6.297498 9.506403 12.328210 6.169142 8.187630 30 C 6.767432 10.374157 13.498697 7.315545 9.058196 31 C 8.187175 11.766622 14.761232 8.551492 10.325663 32 H 2.794237 2.397491 6.087437 3.301325 4.048092 33 H 3.183580 3.893003 7.419951 2.539271 2.078700 34 H 3.145771 2.312615 6.440439 3.352430 2.058442 35 H 4.436956 4.983725 6.921500 2.504862 5.191145 36 H 4.849107 3.956599 5.445120 3.102247 5.126737 37 H 3.967021 4.681393 7.076177 3.831317 5.918878 38 H 5.102781 4.559047 6.341351 0.973965 2.529239 39 H 6.392781 4.494340 4.501475 2.334550 3.892576 40 H 6.936782 2.579551 2.610209 5.839621 5.010990 41 H 8.311511 5.198500 2.597706 4.765431 5.416025 42 H 5.622349 2.971337 5.772147 4.857596 2.131497 43 H 2.445901 6.799492 11.085397 6.069712 6.575827 44 H 7.890268 6.040117 6.605408 4.672785 3.129768 45 H 4.411812 8.657716 12.627813 6.943128 7.903839 46 H 4.921289 7.551140 10.195900 4.133517 6.444878 47 H 6.764165 10.852107 14.511636 8.464054 9.718856 48 H 7.126625 10.012740 12.471289 6.381489 8.593397 6 7 8 9 10 6 N 0.000000 7 N 5.271989 0.000000 8 N 7.108706 2.270258 0.000000 9 N 7.618083 11.109533 13.244583 0.000000 10 C 3.253271 2.980434 4.403265 10.452709 0.000000 11 C 2.488086 4.477128 5.836012 10.051871 1.558663 12 C 3.639767 2.429950 3.608242 10.566602 1.545948 13 C 4.677496 3.326720 4.136433 11.873858 1.529561 14 C 2.975255 5.401893 6.878948 10.035860 2.540488 15 C 1.299888 4.944314 6.483521 8.876221 2.538425 16 C 5.544324 4.129443 4.244384 12.980177 2.567535 17 C 5.483569 3.639017 4.483673 12.249704 2.547378 18 C 1.377290 6.107895 7.886421 6.864559 4.422911 19 C 6.869513 5.017817 4.691040 14.269871 3.859386 20 C 6.818712 4.610443 4.910149 13.595665 3.840489 21 C 6.157877 2.211129 1.323783 12.683723 3.514749 22 C 2.317768 6.443164 7.921001 7.769477 4.746033 23 C 7.395147 5.195934 4.988349 14.526017 4.326239 24 C 2.450795 6.919120 8.862102 5.400644 5.557335 25 C 6.582839 1.328216 1.355050 12.298564 4.068039 26 C 3.741173 8.000817 9.856680 4.835828 6.807483 27 C 2.832405 6.926039 9.045110 4.838266 5.693700 28 C 4.876674 8.935373 10.883193 3.515066 7.930554 29 C 4.216990 7.983266 10.151246 3.516476 6.993788 30 C 5.076207 8.935588 11.027031 2.593289 8.020752 31 C 6.467120 10.104905 12.226483 1.169046 9.345558 32 H 3.324040 4.947183 5.917422 10.936337 2.138342 33 H 3.084279 2.717811 4.224583 9.604900 2.159665 34 H 4.037036 3.308239 3.924838 11.153275 2.202449 35 H 2.743694 5.335434 7.079620 9.256720 2.812323 36 H 4.020951 5.490824 6.759185 11.002988 2.756682 37 H 3.187647 6.413274 7.840379 10.020125 3.494225 38 H 3.838275 2.038673 4.131247 9.866697 1.932921 39 H 5.240009 3.573864 4.855017 11.538844 2.711059 40 H 7.610919 5.825229 5.183175 15.114439 4.721246 41 H 7.551752 5.213479 5.541956 13.995820 4.712569 42 H 6.457242 3.238486 2.154394 13.233514 3.899448 43 H 3.360556 7.262904 8.640214 7.730283 5.754007 44 H 7.314647 2.102199 2.147201 12.561989 4.908989 45 H 4.100115 8.276413 9.963811 5.639504 7.050078 46 H 2.452199 6.297021 8.460651 5.658890 4.963698 47 H 5.843761 9.823151 11.703643 3.494216 8.888557 48 H 4.849093 8.241505 10.472130 3.496450 7.363032 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500933 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840832 4.498466 17 C 3.554208 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443555 5.892077 4.265236 2.218324 19 C 4.457025 4.381465 2.451974 4.860580 5.836916 20 C 4.733896 4.810155 2.440669 4.650780 6.150311 21 C 4.799306 2.533271 3.409325 5.987163 5.401161 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612279 7.043203 5.291772 3.578521 25 C 5.597456 3.470963 4.016397 6.502306 6.177640 26 C 6.158812 6.676638 8.310785 6.602595 4.722288 27 C 5.217985 5.990164 7.112416 5.282628 4.125630 28 C 7.352488 7.846719 9.432076 7.661891 5.971454 29 C 6.581232 7.269509 8.390757 6.553406 5.510041 30 C 7.543391 8.116184 9.476992 7.649441 6.310358 31 C 8.914994 9.452434 10.782005 8.945767 7.717238 32 H 1.096379 2.809302 2.637340 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636239 34 H 2.731749 1.090952 2.896847 4.205598 3.037658 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700145 3.759547 3.739741 39 H 3.730398 3.896516 2.129708 3.573048 4.903323 40 H 5.176672 5.056831 3.427833 5.653407 6.488454 41 H 5.612640 5.724445 3.426226 5.347134 7.002658 42 H 4.941216 2.867765 3.712231 6.209787 5.539169 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810884 7.231134 7.034321 45 H 6.338840 6.761345 8.540903 6.942071 4.844964 46 H 4.567544 5.471493 6.301936 4.475492 3.721918 47 H 8.291873 8.708195 10.399956 8.656252 6.867475 48 H 7.049920 7.769067 8.674544 6.855082 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395871 4.142370 6.901443 4.112375 4.757986 22 C 6.637474 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777551 1.464053 9.279222 9.145913 25 C 4.555267 4.141206 7.402561 5.147150 4.772817 26 C 9.119375 9.112919 2.504135 10.485825 10.482032 27 C 8.177471 7.608718 2.480616 9.467587 8.970194 28 C 10.328997 10.123769 3.773060 11.685437 11.502517 29 C 9.504393 8.787962 3.757789 10.777395 10.137612 30 C 10.511773 9.987391 4.271285 11.827915 11.355520 31 C 11.860747 11.211998 5.695518 13.161788 12.568880 32 H 2.769801 3.845163 4.308265 3.996910 4.817426 33 H 4.133941 4.468126 3.674707 5.458588 5.720900 34 H 2.955156 4.205162 4.693663 4.242411 5.208819 35 H 4.558666 3.783999 4.074853 5.578108 4.945089 36 H 3.377300 2.952940 5.332104 4.160199 3.806467 37 H 4.572872 4.587812 4.289063 5.535649 5.543292 38 H 3.977922 2.869582 4.925987 5.027860 4.181230 39 H 3.351148 1.084853 6.558332 3.869978 2.150146 40 H 2.153824 3.867896 8.670980 1.082761 3.411965 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303269 4.634473 7.132642 3.951461 5.137386 43 H 7.549012 8.268457 2.220627 8.900425 9.533498 44 H 5.435699 4.670061 8.140785 5.901955 5.185264 45 H 9.208057 9.472201 2.734129 10.582420 10.820461 46 H 7.442717 6.680479 2.669893 8.682171 8.022868 47 H 11.245543 11.139759 4.649465 12.613174 12.519470 48 H 9.872264 8.904763 4.627747 11.087068 10.215583 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722873 8.821897 0.000000 24 C 7.996777 2.533622 9.796993 0.000000 25 C 2.085474 7.657780 5.221339 8.220967 0.000000 26 C 8.975486 3.014771 11.080918 1.403953 9.264534 27 C 8.321536 3.777363 9.792279 1.403565 8.229485 28 C 10.092220 4.397544 12.196664 2.425998 10.185462 29 C 9.513380 4.954632 11.033942 2.425622 9.250071 30 C 10.345821 5.213842 12.184909 2.807356 10.186932 31 C 11.616271 6.613816 13.459097 4.231599 11.321727 32 H 4.772645 4.222299 4.852611 5.680371 5.927181 33 H 3.264011 3.769292 6.109435 4.736192 3.892636 34 H 2.652282 4.406688 5.197036 5.998945 4.134156 35 H 6.309800 4.890730 5.710081 4.854157 6.499099 36 H 5.958635 5.810163 4.312572 6.358183 6.442499 37 H 6.869785 4.717846 5.938926 5.299188 7.528154 38 H 3.745074 5.584295 5.076467 5.663489 3.233276 39 H 4.629566 7.201733 3.375180 7.383947 4.209394 40 H 4.574242 8.514416 2.162356 10.004797 5.852252 41 H 5.586786 9.381021 2.143888 9.809198 5.274920 42 H 1.081554 6.846026 4.821670 8.337678 3.146735 43 H 7.523379 1.080755 9.788469 2.939535 8.433292 44 H 3.129727 8.504563 5.764404 8.833672 1.080923 45 H 9.005017 2.708028 11.298373 2.163430 9.504578 46 H 7.782756 4.046318 8.907661 2.146451 7.601030 47 H 10.900591 5.056251 13.175969 3.410023 11.046196 48 H 9.934457 5.899853 11.211954 3.409771 9.474772 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735350 5.166379 6.872735 6.404060 7.171918 34 H 6.956582 6.575478 8.215449 7.894662 8.640310 35 H 6.226720 4.586531 7.153573 5.775486 6.968959 36 H 7.682810 6.278816 8.727842 7.515739 8.663369 37 H 6.519634 5.389826 7.583613 6.632979 7.641421 38 H 6.927845 5.446737 7.823045 6.541516 7.662189 39 H 8.748700 7.039744 9.653299 8.129163 9.385668 40 H 11.154116 10.297141 12.400799 11.633084 12.630125 41 H 11.172548 9.499906 12.119434 10.590053 11.862575 42 H 9.256851 8.806840 10.449853 10.052402 10.822178 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877916 8.708833 10.700171 9.626707 10.592051 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496294 3.322719 0.000000 34 H 10.015303 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501377 4.733329 4.522685 1.773713 37 H 8.933015 2.490406 4.906461 4.844690 1.770885 38 H 8.846694 4.030152 2.546843 3.489039 3.451412 39 H 10.543550 4.291761 4.499010 4.655550 3.447618 40 H 13.989544 4.534224 6.139616 4.712631 6.464806 41 H 13.013341 5.791105 6.570404 6.212674 5.494456 42 H 12.137110 4.677308 3.659668 2.547464 6.692968 43 H 6.614332 5.159862 4.579376 5.161723 5.956006 44 H 11.643554 6.868878 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836676 6.879804 6.724148 46 H 4.597562 5.566275 4.771424 6.149450 3.667673 47 H 2.672229 8.948435 7.712738 9.011775 8.193167 48 H 2.672943 8.043782 6.960580 8.488086 5.961140 36 37 38 39 40 36 H 0.000000 37 H 1.771866 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083327 4.625392 2.398788 0.000000 40 H 4.981852 6.206339 6.002941 4.952652 0.000000 41 H 4.464243 6.232585 4.736019 2.502791 4.298688 42 H 6.172136 6.983528 4.554548 5.284776 4.175699 43 H 6.857747 5.700977 6.556983 8.253641 9.350876 44 H 7.131935 8.289312 3.756048 4.579038 6.635395 45 H 8.023997 6.801495 7.374101 9.220029 11.163680 46 H 5.405975 4.698914 4.639166 6.058600 9.561182 47 H 9.732453 8.534013 8.815032 10.695679 13.291427 48 H 7.733718 6.990716 6.712417 8.144528 11.997704 41 42 43 44 45 41 H 0.000000 42 H 6.054769 0.000000 43 H 10.419955 7.491927 0.000000 44 H 5.486369 4.162769 9.282235 0.000000 45 H 11.585197 9.171550 2.222066 10.192528 0.000000 46 H 8.503494 8.320233 4.795484 8.055589 4.295547 47 H 13.159176 11.216397 4.678928 11.566470 2.457333 48 H 10.562769 10.552442 6.336886 9.750818 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933909 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2924373743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1460 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1731. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2098 136. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000928 -0.000004683 -0.000002207 2 9 -0.000000642 -0.000003251 -0.000002941 3 9 0.000000549 0.000002504 -0.000004164 4 8 0.000000405 0.000002167 0.000000596 5 7 -0.000000375 -0.000001618 0.000002974 6 7 -0.000000087 -0.000000348 -0.000001112 7 7 0.000000015 0.000000308 0.000004478 8 7 -0.000000441 -0.000001627 0.000004923 9 7 0.000000613 0.000003275 0.000004613 10 6 0.000000042 0.000000139 -0.000000603 11 6 -0.000000056 -0.000000496 -0.000002810 12 6 -0.000000419 -0.000002009 0.000001188 13 6 0.000000184 0.000000769 -0.000001562 14 6 0.000000403 0.000001711 -0.000004431 15 6 -0.000000311 -0.000001605 -0.000001905 16 6 -0.000000209 -0.000000932 -0.000002724 17 6 0.000000699 0.000003125 -0.000001376 18 6 -0.000000365 -0.000001862 -0.000000367 19 6 -0.000000020 -0.000000413 -0.000003568 20 6 0.000000758 0.000003731 -0.000002271 21 6 -0.000000580 -0.000002758 0.000003278 22 6 -0.000000904 -0.000004300 -0.000000859 23 6 0.000000474 0.000001939 -0.000003265 24 6 -0.000000186 -0.000000795 0.000000643 25 6 0.000000011 0.000000230 0.000005690 26 6 -0.000000409 -0.000002211 0.000001321 27 6 0.000000350 0.000001725 0.000001023 28 6 -0.000000258 -0.000001178 0.000002237 29 6 0.000000599 0.000002776 0.000002128 30 6 0.000000296 0.000001336 0.000002692 31 6 0.000000348 0.000002375 0.000003797 32 1 -0.000000333 -0.000001883 -0.000003915 33 1 -0.000000471 -0.000002156 0.000002157 34 1 -0.000000770 -0.000003712 0.000000257 35 1 0.000000679 0.000003092 -0.000003385 36 1 0.000000569 0.000002481 -0.000005085 37 1 0.000000328 0.000001224 -0.000006042 38 1 0.000000440 0.000002246 0.000002209 39 1 0.000000941 0.000004484 -0.000000572 40 1 -0.000000297 -0.000001797 -0.000004431 41 1 0.000001159 0.000005563 -0.000002098 42 1 -0.000000934 -0.000004380 0.000002253 43 1 -0.000001174 -0.000005789 -0.000000563 44 1 0.000000236 0.000001561 0.000006997 45 1 -0.000000878 -0.000004155 0.000000988 46 1 0.000000561 0.000002806 0.000000603 47 1 -0.000000531 -0.000002299 0.000002782 48 1 0.000000919 0.000004691 0.000002433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006997 RMS 0.000002394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000016 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 Trust test= 0.00D+00 RLast= 5.66D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00281 0.00486 0.00517 Eigenvalues --- 0.00691 0.00993 0.01313 0.01511 0.01565 Eigenvalues --- 0.01577 0.01804 0.01885 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02250 0.02259 0.02268 0.02287 0.02339 Eigenvalues --- 0.02378 0.02460 0.03099 0.03352 0.03948 Eigenvalues --- 0.04829 0.05001 0.05298 0.05507 0.05636 Eigenvalues --- 0.05683 0.05830 0.05998 0.06376 0.06598 Eigenvalues --- 0.07280 0.08340 0.08405 0.09407 0.12000 Eigenvalues --- 0.14553 0.15735 0.15857 0.15958 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16013 Eigenvalues --- 0.16027 0.16099 0.16146 0.16404 0.17246 Eigenvalues --- 0.18187 0.19145 0.20123 0.21058 0.22023 Eigenvalues --- 0.22433 0.22928 0.23445 0.23844 0.24111 Eigenvalues --- 0.24301 0.24558 0.24747 0.24967 0.24980 Eigenvalues --- 0.25144 0.25773 0.26112 0.26819 0.26924 Eigenvalues --- 0.27869 0.28331 0.29865 0.31590 0.32293 Eigenvalues --- 0.33012 0.33498 0.33778 0.34058 0.34432 Eigenvalues --- 0.34456 0.34525 0.34576 0.34912 0.35362 Eigenvalues --- 0.35374 0.35463 0.35488 0.35535 0.35585 Eigenvalues --- 0.35687 0.35874 0.35998 0.36505 0.36622 Eigenvalues --- 0.37852 0.40963 0.41495 0.42217 0.42329 Eigenvalues --- 0.43316 0.43444 0.45023 0.45533 0.46066 Eigenvalues --- 0.46535 0.46731 0.47064 0.47366 0.47458 Eigenvalues --- 0.48023 0.49166 0.50756 0.51170 0.51387 Eigenvalues --- 0.52465 0.53043 0.54429 0.55541 0.59712 Eigenvalues --- 0.63275 0.63996 1.22684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.03056396D-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= 1.00728610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 -0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 -0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.125175D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472898 2.591664 2 9 0 -3.556753 -1.012209 1.734253 3 9 0 -6.955566 -0.992643 -1.493798 4 8 0 -0.810246 0.377284 -1.214067 5 7 0 -2.235621 1.998447 0.849180 6 7 0 1.595688 -1.030317 0.201465 7 7 0 -2.017950 2.782756 -0.241230 8 7 0 -3.912015 3.418884 0.836700 9 7 0 8.778248 0.623467 -1.724934 10 6 0 -1.520869 -0.153327 -0.117484 11 6 0 -0.845205 -1.510787 0.243363 12 6 0 -1.409800 0.829736 1.070458 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756612 -2.417714 -0.979193 15 6 0 0.511450 -1.321221 0.856838 16 6 0 -3.938724 -0.807458 0.446721 17 6 0 -3.444478 -0.186692 -1.787141 18 6 0 2.682266 -0.902063 1.038022 19 6 0 -5.273558 -1.016219 0.142527 20 6 0 -4.773421 -0.384851 -2.146439 21 6 0 -3.372122 2.383633 1.460537 22 6 0 2.406595 -1.104598 2.371479 23 6 0 -5.667464 -0.797248 -1.169843 24 6 0 3.989624 -0.576474 0.465083 25 6 0 -3.052094 3.614793 -0.192046 26 6 0 5.137299 -0.464387 1.265934 27 6 0 4.112198 -0.369044 -0.917647 28 6 0 6.366366 -0.156423 0.710283 29 6 0 5.337374 -0.060808 -1.484609 30 6 0 6.477968 0.048459 -0.674589 31 6 0 7.741154 0.364458 -1.251628 32 1 0 -1.489421 -1.977498 0.997827 33 1 0 -0.366615 1.145279 1.165276 34 1 0 -1.728066 0.376280 2.010277 35 1 0 -0.107646 -1.970308 -1.733200 36 1 0 -1.745554 -2.573575 -1.417949 37 1 0 -0.345411 -3.391303 -0.703503 38 1 0 -1.053966 1.317885 -1.280979 39 1 0 -2.721838 0.130887 -2.531347 40 1 0 -5.976835 -1.334804 0.901656 41 1 0 -5.117811 -0.224569 -3.161370 42 1 0 -3.750061 1.889221 2.345115 43 1 0 3.078934 -1.066117 3.216766 44 1 0 -3.177402 4.395986 -0.928544 45 1 0 5.071038 -0.621839 2.338293 46 1 0 3.225986 -0.453641 -1.537171 47 1 0 7.247357 -0.072883 1.337910 48 1 0 5.422591 0.097765 -2.554610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509945 4.262227 6.302374 0.000000 5 N 4.898725 3.404819 6.059212 2.986109 0.000000 6 N 2.573896 5.375632 8.717757 3.126274 4.926649 7 N 5.813323 4.546670 6.340554 2.862037 1.360704 8 N 6.981351 4.535019 5.844314 4.803951 2.197292 9 N 9.353522 12.914862 15.818286 9.605249 11.393944 10 C 3.772980 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504115 2.905649 6.375892 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420968 2.836821 14 C 3.988998 4.144758 6.381433 2.805362 5.003288 15 C 1.757641 4.173203 7.835164 2.986711 4.308904 16 C 5.198380 1.358515 3.591831 3.734863 3.306907 17 C 6.198210 3.618604 3.614326 2.754207 3.631302 18 C 2.544640 6.278712 9.965246 4.348134 5.712637 19 C 6.517991 2.341159 2.346757 4.868609 4.337814 20 C 7.357735 4.115049 2.357353 4.142091 4.592850 21 C 5.756748 3.411855 5.741813 4.212143 1.346759 22 C 1.711739 5.998009 10.129312 5.039859 5.787612 23 C 7.468804 3.596538 1.342510 4.997404 4.865173 24 C 3.977970 7.664754 11.126887 5.173775 6.747698 25 C 6.934396 5.037306 6.177388 4.068399 2.088864 26 C 4.693328 8.723874 12.415014 6.498624 7.784548 27 C 4.984116 8.139966 11.100281 4.987517 7.001535 28 C 6.068092 10.012451 13.528899 7.449277 8.868874 29 C 6.297498 9.506405 12.328211 6.169145 8.187634 30 C 6.767432 10.374158 13.498697 7.315546 9.058198 31 C 8.187175 11.766623 14.761232 8.551493 10.325665 32 H 2.794237 2.397492 6.087437 3.301325 4.048092 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145769 2.312615 6.440439 3.352430 2.058442 35 H 4.436956 4.983726 6.921500 2.504862 5.191145 36 H 4.849107 3.956600 5.445120 3.102247 5.126736 37 H 3.967021 4.681394 7.076177 3.831317 5.918878 38 H 5.102780 4.559046 6.341350 0.973965 2.529239 39 H 6.392781 4.494340 4.501476 2.334550 3.892577 40 H 6.936782 2.579551 2.610209 5.839621 5.010988 41 H 8.311510 5.198500 2.597706 4.765431 5.416025 42 H 5.622347 2.971333 5.772145 4.857596 2.131497 43 H 2.445901 6.799492 11.085396 6.069712 6.575828 44 H 7.890267 6.040113 6.605404 4.672785 3.129768 45 H 4.411812 8.657715 12.627812 6.943126 7.903836 46 H 4.921289 7.551143 10.195901 4.133521 6.444886 47 H 6.764165 10.852106 14.511635 8.464053 9.718854 48 H 7.126625 10.012742 12.471291 6.381492 8.593404 6 7 8 9 10 6 N 0.000000 7 N 5.271990 0.000000 8 N 7.108706 2.270258 0.000000 9 N 7.618083 11.109537 13.244588 0.000000 10 C 3.253271 2.980433 4.403264 10.452709 0.000000 11 C 2.488085 4.477128 5.836011 10.051870 1.558663 12 C 3.639768 2.429950 3.608241 10.566603 1.545948 13 C 4.677496 3.326719 4.136431 11.873859 1.529561 14 C 2.975254 5.401893 6.878947 10.035859 2.540488 15 C 1.299888 4.944314 6.483521 8.876221 2.538425 16 C 5.544325 4.129441 4.244380 12.980178 2.567535 17 C 5.483569 3.639016 4.483672 12.249704 2.547378 18 C 1.377290 6.107896 7.886422 6.864559 4.422911 19 C 6.869514 5.017814 4.691036 14.269872 3.859386 20 C 6.818712 4.610442 4.910147 13.595665 3.840489 21 C 6.157878 2.211129 1.323783 12.683726 3.514748 22 C 2.317768 6.443164 7.921001 7.769477 4.746033 23 C 7.395147 5.195931 4.988345 14.526017 4.326239 24 C 2.450795 6.919122 8.862104 5.400644 5.557335 25 C 6.582840 1.328216 1.355050 12.298568 4.068038 26 C 3.741174 8.000817 9.856679 4.835828 6.807482 27 C 2.832405 6.926045 9.045116 4.838266 5.693702 28 C 4.876674 8.935373 10.883194 3.515066 7.930554 29 C 4.216990 7.983272 10.151253 3.516476 6.993790 30 C 5.076207 8.935591 11.027035 2.593289 8.020753 31 C 6.467119 10.104909 12.226487 1.169046 9.345559 32 H 3.324040 4.947183 5.917420 10.936337 2.138342 33 H 3.084280 2.717811 4.224583 9.604901 2.159665 34 H 4.037036 3.308238 3.924838 11.153275 2.202449 35 H 2.743694 5.335434 7.079619 9.256719 2.812323 36 H 4.020951 5.490824 6.759184 11.002987 2.756682 37 H 3.187646 6.413274 7.840378 10.020123 3.494225 38 H 3.838276 2.038673 4.131247 9.866699 1.932921 39 H 5.240009 3.573864 4.855017 11.538844 2.711059 40 H 7.610919 5.825226 5.183170 15.114440 4.721246 41 H 7.551752 5.213478 5.541954 13.995820 4.712569 42 H 6.457242 3.238486 2.154394 13.233517 3.899447 43 H 3.360556 7.262904 8.640215 7.730283 5.754007 44 H 7.314648 2.102199 2.147200 12.561994 4.908988 45 H 4.100115 8.276409 9.963807 5.639504 7.050077 46 H 2.452199 6.297030 8.460660 5.658890 4.963702 47 H 5.843761 9.823149 11.703641 3.494216 8.888556 48 H 4.849093 8.241514 10.472138 3.496449 7.363034 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500933 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840832 4.498466 17 C 3.554207 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443555 5.892077 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860581 5.836916 20 C 4.733895 4.810155 2.440669 4.650780 6.150311 21 C 4.799305 2.533271 3.409323 5.987162 5.401160 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612280 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016396 6.502306 6.177640 26 C 6.158812 6.676637 8.310784 6.602596 4.722288 27 C 5.217985 5.990167 7.112418 5.282626 4.125630 28 C 7.352488 7.846719 9.432076 7.661891 5.971454 29 C 6.581232 7.269512 8.390758 6.553405 5.510041 30 C 7.543391 8.116185 9.476993 7.649440 6.310358 31 C 8.914994 9.452436 10.782005 8.945766 7.717238 32 H 1.096379 2.809302 2.637340 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176813 2.636239 34 H 2.731749 1.090952 2.896847 4.205598 3.037658 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739742 39 H 3.730397 3.896516 2.129708 3.573047 4.903322 40 H 5.176673 5.056831 3.427833 5.653408 6.488455 41 H 5.612640 5.724445 3.426226 5.347134 7.002658 42 H 4.941214 2.867765 3.712229 6.209786 5.539168 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810882 7.231134 7.034321 45 H 6.338840 6.761341 8.540901 6.942073 4.844965 46 H 4.567544 5.471499 6.301938 4.475489 3.721918 47 H 8.291873 8.708193 10.399955 8.656253 6.867475 48 H 7.049920 7.769071 8.674546 6.855080 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123765 2.426547 0.000000 21 C 3.395868 4.142369 6.901444 4.112372 4.757985 22 C 6.637474 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777551 1.464053 9.279222 9.145913 25 C 4.555264 4.141205 7.402563 5.147146 4.772816 26 C 9.119375 9.112918 2.504135 10.485824 10.482032 27 C 8.177472 7.608720 2.480616 9.467588 8.970195 28 C 10.328997 10.123769 3.773060 11.685436 11.502517 29 C 9.504395 8.787963 3.757789 10.777396 10.137613 30 C 10.511774 9.987391 4.271285 11.827915 11.355520 31 C 11.860748 11.211998 5.695518 13.161789 12.568880 32 H 2.769801 3.845163 4.308265 3.996910 4.817426 33 H 4.133940 4.468126 3.674708 5.458588 5.720900 34 H 2.955157 4.205162 4.693662 4.242412 5.208819 35 H 4.558666 3.783999 4.074853 5.578108 4.945089 36 H 3.377301 2.952940 5.332104 4.160199 3.806467 37 H 4.572873 4.587811 4.289062 5.535650 5.543292 38 H 3.977921 2.869581 4.925988 5.027859 4.181229 39 H 3.351148 1.084853 6.558332 3.869978 2.150147 40 H 2.153824 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303266 4.634472 7.132642 3.951457 5.137385 43 H 7.549012 8.268456 2.220627 8.900425 9.533497 44 H 5.435696 4.670059 8.140786 5.901951 5.185262 45 H 9.208057 9.472199 2.734129 10.582419 10.820460 46 H 7.442720 6.680481 2.669893 8.682173 8.022870 47 H 11.245542 11.139758 4.649465 12.613173 12.519469 48 H 9.872266 8.904764 4.627747 11.087070 10.215585 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722870 8.821897 0.000000 24 C 7.996778 2.533622 9.796993 0.000000 25 C 2.085474 7.657780 5.221337 8.220969 0.000000 26 C 8.975485 3.014771 11.080917 1.403953 9.264533 27 C 8.321541 3.777363 9.792280 1.403565 8.229492 28 C 10.092220 4.397544 12.196663 2.425998 10.185463 29 C 9.513385 4.954632 11.033943 2.425622 9.250078 30 C 10.345824 5.213842 12.184909 2.807356 10.186936 31 C 11.616274 6.613816 13.459098 4.231599 11.321731 32 H 4.772644 4.222299 4.852611 5.680371 5.927180 33 H 3.264011 3.769293 6.109435 4.736193 3.892636 34 H 2.652282 4.406687 5.197037 5.998945 4.134156 35 H 6.309799 4.890731 5.710081 4.854157 6.499099 36 H 5.958634 5.810163 4.312572 6.358183 6.442498 37 H 6.869784 4.717846 5.938926 5.299187 7.528154 38 H 3.745074 5.584295 5.076466 5.663491 3.233276 39 H 4.629566 7.201733 3.375180 7.383947 4.209395 40 H 4.574238 8.514416 2.162356 10.004797 5.852248 41 H 5.586786 9.381021 2.143888 9.809198 5.274919 42 H 1.081554 6.846025 4.821668 8.337679 3.146735 43 H 7.523379 1.080755 9.788469 2.939535 8.433292 44 H 3.129727 8.504563 5.764401 8.833675 1.080923 45 H 9.005013 2.708028 11.298372 2.163430 9.504574 46 H 7.782763 4.046318 8.907662 2.146452 7.601039 47 H 10.900589 5.056251 13.175968 3.410023 11.046194 48 H 9.934464 5.899853 11.211956 3.409771 9.474781 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403219 0.000000 31 C 3.715530 3.717377 2.451624 2.452201 1.424244 32 H 6.802558 6.134679 8.069224 7.512743 8.389324 33 H 5.735349 5.166383 6.872734 6.404064 7.171920 34 H 6.956580 6.575480 8.215448 7.894664 8.640310 35 H 6.226721 4.586529 7.153573 5.775485 6.968958 36 H 7.682810 6.278815 8.727843 7.515737 8.663368 37 H 6.519635 5.389822 7.583613 6.632976 7.641420 38 H 6.927844 5.446741 7.823045 6.541520 7.662191 39 H 8.748699 7.039745 9.653298 8.129164 9.385668 40 H 11.154116 10.297143 12.400799 11.633085 12.630126 41 H 11.172548 9.499907 12.119433 10.590054 11.862576 42 H 9.256850 8.806843 10.449853 10.052406 10.822180 43 H 2.899085 4.318208 4.232872 5.311697 5.285675 44 H 9.877915 8.708840 10.700172 9.626714 10.592055 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148182 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496295 3.322720 0.000000 34 H 10.015303 2.573379 1.777339 0.000000 35 H 8.202847 3.060696 4.263228 4.705939 0.000000 36 H 9.932640 2.501376 4.733329 4.522686 1.773713 37 H 8.933013 2.490406 4.906461 4.844689 1.770885 38 H 8.846696 4.030152 2.546843 3.489040 3.451412 39 H 10.543550 4.291760 4.499010 4.655551 3.447617 40 H 13.989545 4.534225 6.139615 4.712631 6.464806 41 H 13.013342 5.791104 6.570404 6.212674 5.494455 42 H 12.137112 4.677306 3.659669 2.547464 6.692967 43 H 6.614332 5.159862 4.579377 5.161722 5.956007 44 H 11.643559 6.868878 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836672 6.879800 6.724149 46 H 4.597561 5.566274 4.771430 6.149454 3.667670 47 H 2.672229 8.948435 7.712735 9.011772 8.193168 48 H 2.672943 8.043782 6.960585 8.488089 5.961137 36 37 38 39 40 36 H 0.000000 37 H 1.771866 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083326 4.625391 2.398788 0.000000 40 H 4.981853 6.206340 6.002940 4.952652 0.000000 41 H 4.464243 6.232585 4.736018 2.502791 4.298688 42 H 6.172135 6.983526 4.554548 5.284776 4.175696 43 H 6.857747 5.700977 6.556984 8.253640 9.350876 44 H 7.131934 8.289311 3.756048 4.579038 6.635391 45 H 8.023998 6.801498 7.374098 9.220027 11.163680 46 H 5.405973 4.698908 4.639173 6.058603 9.561184 47 H 9.732454 8.534015 8.815031 10.695678 13.291426 48 H 7.733716 6.990711 6.712423 8.144530 11.997706 41 42 43 44 45 41 H 0.000000 42 H 6.054768 0.000000 43 H 10.419954 7.491927 0.000000 44 H 5.486367 4.162769 9.282236 0.000000 45 H 11.585195 9.171546 2.222066 10.192524 0.000000 46 H 8.503496 8.320239 4.795484 8.055599 4.295547 47 H 13.159175 11.216395 4.678928 11.566468 2.457333 48 H 10.562771 10.552448 6.336886 9.750829 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933910 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925358778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.11D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1603 1001. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2401 878. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000948 -0.000004735 -0.000002143 2 9 -0.000000622 -0.000003264 -0.000002918 3 9 0.000000580 0.000002508 -0.000004157 4 8 0.000000450 0.000002114 0.000000605 5 7 -0.000000362 -0.000001651 0.000003024 6 7 -0.000000032 -0.000000387 -0.000001026 7 7 0.000000014 0.000000391 0.000004537 8 7 -0.000000359 -0.000001632 0.000004952 9 7 0.000000590 0.000003271 0.000004620 10 6 0.000000048 0.000000150 -0.000000635 11 6 -0.000000069 -0.000000499 -0.000002844 12 6 -0.000000441 -0.000002002 0.000001200 13 6 0.000000180 0.000000753 -0.000001567 14 6 0.000000409 0.000001714 -0.000004435 15 6 -0.000000274 -0.000001556 -0.000001986 16 6 -0.000000188 -0.000000949 -0.000002720 17 6 0.000000645 0.000003115 -0.000001423 18 6 -0.000000372 -0.000001852 -0.000000429 19 6 -0.000000037 -0.000000413 -0.000003586 20 6 0.000000786 0.000003732 -0.000002245 21 6 -0.000000616 -0.000002761 0.000003288 22 6 -0.000000852 -0.000004255 -0.000000921 23 6 0.000000431 0.000001945 -0.000003315 24 6 -0.000000190 -0.000000798 0.000000674 25 6 -0.000000059 0.000000245 0.000005579 26 6 -0.000000548 -0.000002227 0.000001285 27 6 0.000000293 0.000001694 0.000001128 28 6 -0.000000300 -0.000001206 0.000002461 29 6 0.000000396 0.000002743 0.000002022 30 6 0.000000167 0.000001309 0.000002743 31 6 0.000000717 0.000002461 0.000003635 32 1 -0.000000350 -0.000001880 -0.000003902 33 1 -0.000000468 -0.000002156 0.000002156 34 1 -0.000000764 -0.000003722 0.000000266 35 1 0.000000677 0.000003094 -0.000003379 36 1 0.000000569 0.000002486 -0.000005080 37 1 0.000000327 0.000001223 -0.000006040 38 1 0.000000434 0.000002256 0.000002219 39 1 0.000000929 0.000004477 -0.000000552 40 1 -0.000000313 -0.000001804 -0.000004415 41 1 0.000001166 0.000005563 -0.000002087 42 1 -0.000000922 -0.000004360 0.000002247 43 1 -0.000001184 -0.000005789 -0.000000566 44 1 0.000000235 0.000001572 0.000006989 45 1 -0.000000859 -0.000004157 0.000000973 46 1 0.000000588 0.000002817 0.000000604 47 1 -0.000000459 -0.000002293 0.000002792 48 1 0.000000957 0.000004713 0.000002372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006989 RMS 0.000002395 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 0.000000026 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 80 Trust test= 0.00D+00 RLast= 9.90D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00281 0.00486 0.00517 Eigenvalues --- 0.00691 0.00993 0.01313 0.01510 0.01565 Eigenvalues --- 0.01578 0.01804 0.01885 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02251 0.02259 0.02268 0.02287 0.02338 Eigenvalues --- 0.02378 0.02460 0.03100 0.03351 0.03948 Eigenvalues --- 0.04828 0.05001 0.05297 0.05507 0.05636 Eigenvalues --- 0.05683 0.05829 0.05998 0.06373 0.06598 Eigenvalues --- 0.07277 0.08342 0.08405 0.09407 0.11999 Eigenvalues --- 0.14551 0.15733 0.15857 0.15958 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16013 Eigenvalues --- 0.16027 0.16100 0.16145 0.16400 0.17247 Eigenvalues --- 0.18184 0.19143 0.20146 0.21056 0.22023 Eigenvalues --- 0.22435 0.22926 0.23444 0.23844 0.24108 Eigenvalues --- 0.24302 0.24558 0.24746 0.24965 0.24982 Eigenvalues --- 0.25147 0.25770 0.26112 0.26822 0.26917 Eigenvalues --- 0.27871 0.28326 0.29865 0.31596 0.32281 Eigenvalues --- 0.33008 0.33501 0.33769 0.34056 0.34432 Eigenvalues --- 0.34457 0.34526 0.34577 0.34912 0.35363 Eigenvalues --- 0.35375 0.35467 0.35486 0.35535 0.35585 Eigenvalues --- 0.35688 0.35874 0.35999 0.36504 0.36625 Eigenvalues --- 0.37857 0.40963 0.41493 0.42272 0.42335 Eigenvalues --- 0.43304 0.43423 0.45034 0.45534 0.46065 Eigenvalues --- 0.46500 0.46731 0.47065 0.47349 0.47458 Eigenvalues --- 0.48020 0.49169 0.50777 0.51166 0.51375 Eigenvalues --- 0.52461 0.53040 0.54420 0.55549 0.59712 Eigenvalues --- 0.63274 0.63994 1.22693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.24485398D-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= 1.01481550D-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 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 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D103 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D104 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13944 D105 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D106 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D107 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D108 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D109 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D111 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D112 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D113 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D114 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D120 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 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=-3.514039D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472898 2.591665 2 9 0 -3.556753 -1.012210 1.734253 3 9 0 -6.955566 -0.992645 -1.493798 4 8 0 -0.810246 0.377282 -1.214067 5 7 0 -2.235620 1.998448 0.849179 6 7 0 1.595688 -1.030317 0.201466 7 7 0 -2.017948 2.782756 -0.241232 8 7 0 -3.912012 3.418887 0.836698 9 7 0 8.778247 0.623469 -1.724935 10 6 0 -1.520870 -0.153327 -0.117483 11 6 0 -0.845206 -1.510788 0.243364 12 6 0 -1.409801 0.829737 1.070458 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756612 -2.417715 -0.979191 15 6 0 0.511450 -1.321221 0.856839 16 6 0 -3.938724 -0.807459 0.446721 17 6 0 -3.444478 -0.186693 -1.787141 18 6 0 2.682266 -0.902063 1.038022 19 6 0 -5.273558 -1.016221 0.142527 20 6 0 -4.773421 -0.384852 -2.146439 21 6 0 -3.372121 2.383636 1.460536 22 6 0 2.406595 -1.104598 2.371480 23 6 0 -5.667464 -0.797250 -1.169843 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052091 3.614794 -0.192048 26 6 0 5.137300 -0.464392 1.265934 27 6 0 4.112196 -0.369038 -0.917646 28 6 0 6.366366 -0.156428 0.710283 29 6 0 5.337372 -0.060801 -1.484608 30 6 0 6.477967 0.048460 -0.674589 31 6 0 7.741154 0.364460 -1.251629 32 1 0 -1.489421 -1.977498 0.997828 33 1 0 -0.366615 1.145279 1.165276 34 1 0 -1.728067 0.376281 2.010277 35 1 0 -0.107646 -1.970310 -1.733198 36 1 0 -1.745554 -2.573576 -1.417947 37 1 0 -0.345412 -3.391304 -0.703500 38 1 0 -1.053965 1.317884 -1.280979 39 1 0 -2.721839 0.130886 -2.531347 40 1 0 -5.976835 -1.334806 0.901656 41 1 0 -5.117811 -0.224571 -3.161369 42 1 0 -3.750060 1.889225 2.345113 43 1 0 3.078934 -1.066116 3.216767 44 1 0 -3.177398 4.395987 -0.928547 45 1 0 5.071040 -0.621850 2.338291 46 1 0 3.225983 -0.453631 -1.537169 47 1 0 7.247359 -0.072892 1.337908 48 1 0 5.422588 0.097777 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509945 4.262227 6.302374 0.000000 5 N 4.898726 3.404821 6.059213 2.986109 0.000000 6 N 2.573896 5.375631 8.717757 3.126274 4.926649 7 N 5.813324 4.546672 6.340556 2.862037 1.360704 8 N 6.981353 4.535024 5.844318 4.803951 2.197292 9 N 9.353522 12.914862 15.818285 9.605248 11.393942 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134297 6.373595 2.385401 3.822956 12 C 3.504116 2.905649 6.375892 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420968 2.836822 14 C 3.988998 4.144757 6.381432 2.805362 5.003288 15 C 1.757641 4.173203 7.835164 2.986711 4.308904 16 C 5.198380 1.358515 3.591831 3.734863 3.306908 17 C 6.198211 3.618604 3.614326 2.754208 3.631302 18 C 2.544640 6.278712 9.965246 4.348134 5.712637 19 C 6.517991 2.341159 2.346757 4.868609 4.337816 20 C 7.357735 4.115049 2.357353 4.142092 4.592851 21 C 5.756750 3.411859 5.741816 4.212144 1.346759 22 C 1.711739 5.998009 10.129312 5.039859 5.787612 23 C 7.468804 3.596538 1.342510 4.997405 4.865175 24 C 3.977970 7.664754 11.126886 5.173775 6.747697 25 C 6.934397 5.037310 6.177392 4.068399 2.088865 26 C 4.693328 8.723874 12.415015 6.498624 7.784550 27 C 4.984116 8.139964 11.100279 4.987514 7.001531 28 C 6.068092 10.012451 13.528900 7.449277 8.868876 29 C 6.297498 9.506403 12.328210 6.169142 8.187630 30 C 6.767432 10.374158 13.498697 7.315545 9.058196 31 C 8.187175 11.766623 14.761232 8.551492 10.325664 32 H 2.794237 2.397491 6.087436 3.301325 4.048092 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145771 2.312615 6.440439 3.352430 2.058442 35 H 4.436956 4.983725 6.921500 2.504862 5.191145 36 H 4.849107 3.956598 5.445119 3.102247 5.126737 37 H 3.967021 4.681393 7.076177 3.831317 5.918878 38 H 5.102781 4.559047 6.341351 0.973965 2.529239 39 H 6.392781 4.494340 4.501476 2.334550 3.892576 40 H 6.936782 2.579551 2.610209 5.839621 5.010990 41 H 8.311511 5.198500 2.597706 4.765431 5.416025 42 H 5.622350 2.971337 5.772147 4.857596 2.131497 43 H 2.445901 6.799492 11.085397 6.069712 6.575828 44 H 7.890268 6.040117 6.605409 4.672785 3.129768 45 H 4.411811 8.657716 12.627813 6.943128 7.903841 46 H 4.921289 7.551140 10.195899 4.133516 6.444878 47 H 6.764165 10.852107 14.511636 8.464055 9.718858 48 H 7.126625 10.012740 12.471289 6.381488 8.593397 6 7 8 9 10 6 N 0.000000 7 N 5.271990 0.000000 8 N 7.108706 2.270258 0.000000 9 N 7.618083 11.109533 13.244584 0.000000 10 C 3.253271 2.980434 4.403265 10.452709 0.000000 11 C 2.488085 4.477128 5.836012 10.051871 1.558663 12 C 3.639768 2.429950 3.608242 10.566602 1.545948 13 C 4.677496 3.326720 4.136433 11.873858 1.529561 14 C 2.975254 5.401893 6.878948 10.035860 2.540488 15 C 1.299888 4.944314 6.483522 8.876222 2.538425 16 C 5.544324 4.129443 4.244384 12.980177 2.567535 17 C 5.483569 3.639018 4.483673 12.249704 2.547378 18 C 1.377290 6.107896 7.886421 6.864559 4.422911 19 C 6.869513 5.017817 4.691040 14.269872 3.859386 20 C 6.818712 4.610443 4.910149 13.595665 3.840489 21 C 6.157878 2.211129 1.323783 12.683724 3.514749 22 C 2.317768 6.443164 7.921002 7.769478 4.746033 23 C 7.395146 5.195934 4.988349 14.526017 4.326239 24 C 2.450795 6.919120 8.862102 5.400645 5.557335 25 C 6.582839 1.328216 1.355050 12.298564 4.068039 26 C 3.741173 8.000818 9.856681 4.835828 6.807483 27 C 2.832404 6.926039 9.045110 4.838266 5.693700 28 C 4.876674 8.935374 10.883195 3.515067 7.930555 29 C 4.216990 7.983266 10.151246 3.516476 6.993788 30 C 5.076207 8.935589 11.027032 2.593290 8.020752 31 C 6.467120 10.104906 12.226484 1.169046 9.345559 32 H 3.324040 4.947183 5.917422 10.936337 2.138342 33 H 3.084280 2.717811 4.224583 9.604901 2.159665 34 H 4.037036 3.308239 3.924839 11.153276 2.202449 35 H 2.743694 5.335434 7.079620 9.256720 2.812323 36 H 4.020951 5.490824 6.759185 11.002988 2.756682 37 H 3.187647 6.413274 7.840379 10.020124 3.494225 38 H 3.838275 2.038673 4.131247 9.866697 1.932921 39 H 5.240009 3.573864 4.855017 11.538844 2.711059 40 H 7.610919 5.825229 5.183176 15.114439 4.721246 41 H 7.551752 5.213480 5.541956 13.995820 4.712569 42 H 6.457242 3.238486 2.154394 13.233515 3.899448 43 H 3.360556 7.262904 8.640215 7.730283 5.754007 44 H 7.314647 2.102199 2.147201 12.561990 4.908989 45 H 4.100114 8.276414 9.963813 5.639505 7.050079 46 H 2.452199 6.297020 8.460651 5.658891 4.963698 47 H 5.843761 9.823152 11.703644 3.494216 8.888558 48 H 4.849093 8.241505 10.472129 3.496450 7.363031 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054448 0.000000 15 C 1.500933 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840831 4.498466 17 C 3.554208 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443556 5.892077 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860580 5.836916 20 C 4.733896 4.810155 2.440669 4.650780 6.150311 21 C 4.799306 2.533271 3.409325 5.987163 5.401161 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612280 7.043203 5.291772 3.578521 25 C 5.597456 3.470963 4.016397 6.502306 6.177640 26 C 6.158812 6.676639 8.310785 6.602594 4.722288 27 C 5.217985 5.990164 7.112416 5.282628 4.125630 28 C 7.352488 7.846720 9.432076 7.661890 5.971454 29 C 6.581232 7.269509 8.390757 6.553406 5.510041 30 C 7.543391 8.116185 9.476992 7.649440 6.310358 31 C 8.914995 9.452435 10.782005 8.945767 7.717238 32 H 1.096379 2.809302 2.637340 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636239 34 H 2.731749 1.090952 2.896847 4.205598 3.037659 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700145 3.759547 3.739741 39 H 3.730398 3.896516 2.129708 3.573048 4.903323 40 H 5.176672 5.056831 3.427833 5.653406 6.488454 41 H 5.612640 5.724445 3.426226 5.347134 7.002658 42 H 4.941216 2.867765 3.712231 6.209787 5.539169 43 H 4.943453 5.324438 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810884 7.231134 7.034321 45 H 6.338840 6.761346 8.540903 6.942071 4.844964 46 H 4.567544 5.471493 6.301935 4.475492 3.721918 47 H 8.291873 8.708196 10.399956 8.656251 6.867475 48 H 7.049920 7.769067 8.674543 6.855082 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395872 4.142370 6.901444 4.112376 4.757987 22 C 6.637474 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777551 1.464053 9.279222 9.145913 25 C 4.555268 4.141207 7.402562 5.147150 4.772818 26 C 9.119376 9.112919 2.504135 10.485825 10.482033 27 C 8.177470 7.608718 2.480616 9.467586 8.970194 28 C 10.328998 10.123769 3.773060 11.685437 11.502517 29 C 9.504393 8.787961 3.757789 10.777395 10.137611 30 C 10.511773 9.987391 4.271285 11.827915 11.355520 31 C 11.860747 11.211998 5.695518 13.161788 12.568880 32 H 2.769801 3.845163 4.308265 3.996910 4.817426 33 H 4.133941 4.468126 3.674708 5.458588 5.720900 34 H 2.955156 4.205162 4.693664 4.242411 5.208819 35 H 4.558665 3.783999 4.074853 5.578108 4.945089 36 H 3.377300 2.952940 5.332104 4.160198 3.806467 37 H 4.572872 4.587812 4.289062 5.535649 5.543292 38 H 3.977922 2.869582 4.925987 5.027860 4.181230 39 H 3.351148 1.084853 6.558332 3.869978 2.150147 40 H 2.153824 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303269 4.634473 7.132643 3.951461 5.137386 43 H 7.549012 8.268457 2.220627 8.900425 9.533498 44 H 5.435699 4.670061 8.140785 5.901955 5.185265 45 H 9.208058 9.472201 2.734129 10.582420 10.820461 46 H 7.442717 6.680478 2.669893 8.682170 8.022867 47 H 11.245543 11.139760 4.649465 12.613174 12.519470 48 H 9.872264 8.904762 4.627747 11.087068 10.215583 21 22 23 24 25 21 C 0.000000 22 C 6.811105 0.000000 23 C 4.722873 8.821897 0.000000 24 C 7.996778 2.533622 9.796993 0.000000 25 C 2.085474 7.657780 5.221340 8.220967 0.000000 26 C 8.975487 3.014771 11.080918 1.403953 9.264535 27 C 8.321536 3.777363 9.792279 1.403565 8.229485 28 C 10.092221 4.397544 12.196664 2.425998 10.185463 29 C 9.513381 4.954632 11.033941 2.425622 9.250071 30 C 10.345822 5.213842 12.184909 2.807356 10.186932 31 C 11.616272 6.613816 13.459097 4.231600 11.321728 32 H 4.772645 4.222299 4.852611 5.680371 5.927181 33 H 3.264011 3.769293 6.109435 4.736192 3.892636 34 H 2.652282 4.406688 5.197036 5.998946 4.134156 35 H 6.309800 4.890730 5.710081 4.854157 6.499099 36 H 5.958635 5.810163 4.312571 6.358183 6.442499 37 H 6.869785 4.717846 5.938925 5.299187 7.528154 38 H 3.745074 5.584295 5.076467 5.663490 3.233276 39 H 4.629566 7.201733 3.375180 7.383947 4.209395 40 H 4.574242 8.514416 2.162356 10.004797 5.852252 41 H 5.586786 9.381021 2.143888 9.809198 5.274921 42 H 1.081554 6.846026 4.821670 8.337679 3.146735 43 H 7.523380 1.080755 9.788469 2.939535 8.433292 44 H 3.129727 8.504563 5.764405 8.833673 1.080923 45 H 9.005019 2.708028 11.298374 2.163430 9.504580 46 H 7.782756 4.046318 8.907660 2.146451 7.601029 47 H 10.900592 5.056251 13.175969 3.410023 11.046197 48 H 9.934457 5.899853 11.211954 3.409771 9.474771 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512743 8.389324 33 H 5.735351 5.166379 6.872736 6.404060 7.171919 34 H 6.956583 6.575478 8.215450 7.894662 8.640311 35 H 6.226720 4.586531 7.153573 5.775486 6.968958 36 H 7.682809 6.278816 8.727842 7.515739 8.663369 37 H 6.519633 5.389825 7.583612 6.632979 7.641421 38 H 6.927845 5.446737 7.823045 6.541516 7.662189 39 H 8.748700 7.039743 9.653299 8.129162 9.385668 40 H 11.154117 10.297141 12.400799 11.633083 12.630125 41 H 11.172548 9.499905 12.119434 10.590052 11.862575 42 H 9.256852 8.806840 10.449854 10.052403 10.822179 43 H 2.899084 4.318207 4.232872 5.311697 5.285675 44 H 9.877917 8.708833 10.700172 9.626706 10.592051 45 H 1.085879 3.403590 2.131877 3.873018 3.392081 46 H 3.392733 1.084591 3.873161 2.148265 3.401697 47 H 2.147277 3.873561 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496295 3.322719 0.000000 34 H 10.015304 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501376 4.733329 4.522685 1.773713 37 H 8.933015 2.490406 4.906461 4.844690 1.770885 38 H 8.846694 4.030152 2.546843 3.489039 3.451412 39 H 10.543550 4.291761 4.499010 4.655550 3.447618 40 H 13.989545 4.534224 6.139616 4.712630 6.464805 41 H 13.013341 5.791105 6.570404 6.212674 5.494455 42 H 12.137111 4.677308 3.659668 2.547464 6.692968 43 H 6.614332 5.159862 4.579377 5.161723 5.956006 44 H 11.643555 6.868879 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836677 6.879805 6.724147 46 H 4.597562 5.566275 4.771424 6.149450 3.667673 47 H 2.672230 8.948435 7.712739 9.011776 8.193167 48 H 2.672943 8.043782 6.960580 8.488086 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954810 4.797080 0.000000 39 H 3.083327 4.625392 2.398788 0.000000 40 H 4.981852 6.206339 6.002941 4.952652 0.000000 41 H 4.464243 6.232585 4.736019 2.502791 4.298688 42 H 6.172136 6.983528 4.554548 5.284776 4.175700 43 H 6.857747 5.700977 6.556983 8.253641 9.350876 44 H 7.131935 8.289312 3.756048 4.579038 6.635396 45 H 8.023996 6.801494 7.374102 9.220029 11.163681 46 H 5.405975 4.698914 4.639165 6.058599 9.561182 47 H 9.732453 8.534012 8.815033 10.695679 13.291427 48 H 7.733718 6.990716 6.712416 8.144527 11.997704 41 42 43 44 45 41 H 0.000000 42 H 6.054769 0.000000 43 H 10.419955 7.491928 0.000000 44 H 5.486370 4.162770 9.282235 0.000000 45 H 11.585197 9.171551 2.222066 10.192529 0.000000 46 H 8.503493 8.320232 4.795484 8.055588 4.295547 47 H 13.159177 11.216398 4.678928 11.566471 2.457333 48 H 10.562769 10.552442 6.336886 9.750818 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933909 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2923957309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2208. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2091 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2208. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2859 1263. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000970 -0.000004701 -0.000002127 2 9 -0.000000637 -0.000003246 -0.000002949 3 9 0.000000587 0.000002510 -0.000004157 4 8 0.000000420 0.000002144 0.000000592 5 7 -0.000000380 -0.000001606 0.000002979 6 7 -0.000000029 -0.000000347 -0.000001006 7 7 0.000000031 0.000000308 0.000004471 8 7 -0.000000431 -0.000001640 0.000004945 9 7 0.000000650 0.000003284 0.000004594 10 6 0.000000055 0.000000141 -0.000000607 11 6 -0.000000089 -0.000000502 -0.000002819 12 6 -0.000000428 -0.000002007 0.000001192 13 6 0.000000204 0.000000770 -0.000001548 14 6 0.000000415 0.000001712 -0.000004434 15 6 -0.000000262 -0.000001584 -0.000002012 16 6 -0.000000222 -0.000000946 -0.000002670 17 6 0.000000670 0.000003127 -0.000001418 18 6 -0.000000419 -0.000001862 -0.000000476 19 6 -0.000000020 -0.000000405 -0.000003611 20 6 0.000000745 0.000003726 -0.000002254 21 6 -0.000000598 -0.000002761 0.000003277 22 6 -0.000000840 -0.000004281 -0.000000898 23 6 0.000000442 0.000001934 -0.000003270 24 6 -0.000000176 -0.000000790 0.000000645 25 6 -0.000000001 0.000000231 0.000005685 26 6 -0.000000475 -0.000002217 0.000001265 27 6 0.000000366 0.000001717 0.000001112 28 6 -0.000000250 -0.000001178 0.000002253 29 6 0.000000573 0.000002772 0.000002123 30 6 0.000000261 0.000001329 0.000002695 31 6 0.000000298 0.000002362 0.000003824 32 1 -0.000000338 -0.000001884 -0.000003904 33 1 -0.000000463 -0.000002158 0.000002156 34 1 -0.000000769 -0.000003716 0.000000259 35 1 0.000000677 0.000003092 -0.000003383 36 1 0.000000566 0.000002484 -0.000005084 37 1 0.000000325 0.000001226 -0.000006039 38 1 0.000000431 0.000002260 0.000002212 39 1 0.000000944 0.000004484 -0.000000569 40 1 -0.000000303 -0.000001800 -0.000004425 41 1 0.000001175 0.000005566 -0.000002093 42 1 -0.000000929 -0.000004374 0.000002244 43 1 -0.000001186 -0.000005792 -0.000000555 44 1 0.000000237 0.000001563 0.000006993 45 1 -0.000000859 -0.000004152 0.000000981 46 1 0.000000584 0.000002811 0.000000603 47 1 -0.000000521 -0.000002297 0.000002774 48 1 0.000000936 0.000004695 0.000002436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006993 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000017 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 81 Trust test= 0.00D+00 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 0 Eigenvalues --- 0.00101 0.00260 0.00281 0.00486 0.00517 Eigenvalues --- 0.00691 0.00993 0.01313 0.01511 0.01565 Eigenvalues --- 0.01577 0.01804 0.01885 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02251 0.02259 0.02268 0.02287 0.02339 Eigenvalues --- 0.02378 0.02460 0.03099 0.03352 0.03948 Eigenvalues --- 0.04829 0.05001 0.05298 0.05507 0.05636 Eigenvalues --- 0.05683 0.05829 0.05998 0.06378 0.06599 Eigenvalues --- 0.07279 0.08342 0.08405 0.09406 0.11999 Eigenvalues --- 0.14547 0.15733 0.15857 0.15959 0.15999 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16013 Eigenvalues --- 0.16027 0.16101 0.16145 0.16404 0.17249 Eigenvalues --- 0.18193 0.19145 0.20126 0.21061 0.22023 Eigenvalues --- 0.22434 0.22922 0.23445 0.23846 0.24113 Eigenvalues --- 0.24303 0.24558 0.24745 0.24964 0.24981 Eigenvalues --- 0.25149 0.25772 0.26111 0.26828 0.26918 Eigenvalues --- 0.27875 0.28323 0.29866 0.31600 0.32291 Eigenvalues --- 0.33012 0.33504 0.33765 0.34057 0.34435 Eigenvalues --- 0.34459 0.34525 0.34577 0.34913 0.35363 Eigenvalues --- 0.35375 0.35469 0.35485 0.35535 0.35586 Eigenvalues --- 0.35689 0.35874 0.36001 0.36500 0.36619 Eigenvalues --- 0.37866 0.40966 0.41491 0.42274 0.42341 Eigenvalues --- 0.43304 0.43422 0.45038 0.45537 0.46060 Eigenvalues --- 0.46511 0.46730 0.47072 0.47346 0.47461 Eigenvalues --- 0.48022 0.49176 0.50787 0.51174 0.51374 Eigenvalues --- 0.52462 0.53038 0.54424 0.55538 0.59708 Eigenvalues --- 0.63273 0.63994 1.22694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.14352361D-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= 1.01280332D-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 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 -0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 -0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 -0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 0.00000 0.00000 -0.00000 -0.00000 1.86573 A3 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A4 1.91125 0.00000 0.00000 0.00000 0.00000 1.91125 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95266 -0.00000 0.00000 -0.00000 -0.00000 1.95266 A7 1.77915 -0.00000 0.00000 -0.00000 -0.00000 1.77915 A8 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A9 1.86424 0.00000 0.00000 0.00000 0.00000 1.86424 A10 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A11 1.93393 -0.00000 0.00000 -0.00000 -0.00000 1.93393 A12 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A14 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A15 1.93646 0.00000 0.00000 0.00000 0.00000 1.93646 A16 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A17 1.84973 0.00000 0.00000 -0.00000 -0.00000 1.84973 A18 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A19 1.90995 -0.00000 0.00000 -0.00000 -0.00000 1.90995 A20 1.87927 -0.00000 0.00000 -0.00000 -0.00000 1.87927 A21 1.93353 -0.00000 0.00000 -0.00000 -0.00000 1.93353 A22 1.90104 0.00000 0.00000 0.00000 0.00000 1.90104 A23 1.87626 0.00000 0.00000 -0.00000 -0.00000 1.87626 A24 1.89497 0.00000 0.00000 0.00000 0.00000 1.89497 A25 1.95703 0.00000 0.00000 0.00000 0.00000 1.95703 A26 1.90013 -0.00000 0.00000 0.00000 0.00000 1.90013 A27 2.14224 0.00000 0.00000 0.00000 0.00000 2.14224 A28 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A29 2.02935 -0.00000 0.00000 0.00000 0.00000 2.02935 A30 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A31 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A32 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A33 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A34 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A35 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A36 1.98665 0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11174 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A38 2.18477 0.00000 0.00000 0.00000 0.00000 2.18477 A39 2.07753 -0.00000 0.00000 -0.00000 -0.00000 2.07753 A40 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A41 2.16077 -0.00000 0.00000 -0.00000 -0.00000 2.16077 A42 2.13342 -0.00000 0.00000 -0.00000 -0.00000 2.13342 A43 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 A44 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A47 2.20260 -0.00000 0.00000 -0.00000 -0.00000 2.20260 A48 2.04606 0.00000 0.00000 0.00000 0.00000 2.04606 A49 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A50 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A53 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A54 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A55 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A56 2.21480 0.00000 0.00000 0.00000 0.00000 2.21480 A57 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A58 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A59 2.24950 0.00000 0.00000 0.00000 0.00000 2.24950 A60 2.06875 -0.00000 0.00000 -0.00000 -0.00000 2.06875 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 0.00000 0.00000 0.00000 0.00000 2.12935 A63 2.12292 0.00000 0.00000 0.00000 0.00000 2.12292 A64 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A65 2.07005 -0.00000 0.00000 -0.00000 -0.00000 2.07005 A66 2.01711 0.00000 0.00000 0.00000 0.00000 2.01711 A67 2.11502 -0.00000 0.00000 -0.00000 -0.00000 2.11502 A68 2.15101 -0.00000 0.00000 -0.00000 -0.00000 2.15101 A69 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A70 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A71 2.07498 -0.00000 0.00000 -0.00000 -0.00000 2.07498 A72 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A73 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 A74 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A75 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A76 2.10154 0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A78 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A79 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A80 2.08752 -0.00000 0.00000 0.00000 0.00000 2.08752 A81 2.08666 0.00000 0.00000 0.00000 0.00000 2.08666 A82 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A83 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D2 -3.12644 -0.00000 0.00000 -0.00000 -0.00000 -3.12644 D3 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D4 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D5 -2.86609 0.00000 0.00000 -0.00000 -0.00000 -2.86609 D6 -0.79097 0.00000 0.00000 -0.00000 -0.00000 -0.79098 D7 1.33403 -0.00000 0.00000 -0.00000 -0.00000 1.33402 D8 3.00406 0.00000 0.00000 -0.00000 -0.00000 3.00406 D9 0.01699 0.00000 0.00000 0.00000 0.00000 0.01699 D10 -1.03561 -0.00000 0.00000 -0.00000 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D120 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-1.842617D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472897 2.591664 2 9 0 -3.556753 -1.012209 1.734253 3 9 0 -6.955567 -0.992644 -1.493797 4 8 0 -0.810246 0.377283 -1.214067 5 7 0 -2.235621 1.998447 0.849179 6 7 0 1.595688 -1.030317 0.201465 7 7 0 -2.017950 2.782756 -0.241231 8 7 0 -3.912015 3.418885 0.836699 9 7 0 8.778249 0.623467 -1.724934 10 6 0 -1.520869 -0.153327 -0.117484 11 6 0 -0.845205 -1.510787 0.243364 12 6 0 -1.409800 0.829737 1.070458 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756612 -2.417714 -0.979192 15 6 0 0.511450 -1.321221 0.856838 16 6 0 -3.938724 -0.807458 0.446721 17 6 0 -3.444478 -0.186693 -1.787141 18 6 0 2.682266 -0.902062 1.038022 19 6 0 -5.273558 -1.016219 0.142528 20 6 0 -4.773421 -0.384852 -2.146439 21 6 0 -3.372122 2.383634 1.460537 22 6 0 2.406595 -1.104597 2.371479 23 6 0 -5.667465 -0.797249 -1.169843 24 6 0 3.989624 -0.576474 0.465083 25 6 0 -3.052094 3.614793 -0.192047 26 6 0 5.137300 -0.464391 1.265934 27 6 0 4.112197 -0.369041 -0.917647 28 6 0 6.366366 -0.156427 0.710283 29 6 0 5.337374 -0.060804 -1.484608 30 6 0 6.477968 0.048459 -0.674589 31 6 0 7.741155 0.364458 -1.251628 32 1 0 -1.489420 -1.977497 0.997827 33 1 0 -0.366615 1.145280 1.165275 34 1 0 -1.728066 0.376281 2.010277 35 1 0 -0.107646 -1.970309 -1.733199 36 1 0 -1.745554 -2.573576 -1.417948 37 1 0 -0.345411 -3.391303 -0.703502 38 1 0 -1.053966 1.317885 -1.280980 39 1 0 -2.721839 0.130886 -2.531347 40 1 0 -5.976835 -1.334804 0.901657 41 1 0 -5.117812 -0.224570 -3.161369 42 1 0 -3.750061 1.889222 2.345114 43 1 0 3.078934 -1.066115 3.216766 44 1 0 -3.177402 4.395986 -0.928545 45 1 0 5.071039 -0.621846 2.338292 46 1 0 3.225985 -0.453635 -1.537170 47 1 0 7.247358 -0.072890 1.337909 48 1 0 5.422590 0.097772 -2.554609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509945 4.262227 6.302374 0.000000 5 N 4.898725 3.404819 6.059212 2.986109 0.000000 6 N 2.573896 5.375632 8.717758 3.126275 4.926650 7 N 5.813323 4.546670 6.340554 2.862037 1.360704 8 N 6.981351 4.535020 5.844314 4.803951 2.197292 9 N 9.353522 12.914862 15.818286 9.605250 11.393944 10 C 3.772981 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504115 2.905649 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836821 14 C 3.988998 4.144758 6.381433 2.805362 5.003288 15 C 1.757641 4.173203 7.835164 2.986712 4.308904 16 C 5.198379 1.358515 3.591831 3.734863 3.306907 17 C 6.198210 3.618604 3.614326 2.754207 3.631302 18 C 2.544640 6.278712 9.965246 4.348134 5.712638 19 C 6.517991 2.341159 2.346757 4.868609 4.337814 20 C 7.357735 4.115049 2.357353 4.142092 4.592850 21 C 5.756748 3.411855 5.741813 4.212143 1.346759 22 C 1.711739 5.998009 10.129312 5.039859 5.787612 23 C 7.468803 3.596538 1.342510 4.997404 4.865173 24 C 3.977970 7.664754 11.126887 5.173776 6.747698 25 C 6.934396 5.037307 6.177389 4.068399 2.088864 26 C 4.693328 8.723874 12.415015 6.498625 7.784550 27 C 4.984116 8.139965 11.100281 4.987516 7.001533 28 C 6.068092 10.012451 13.528900 7.449278 8.868876 29 C 6.297498 9.506404 12.328211 6.169144 8.187633 30 C 6.767432 10.374158 13.498698 7.315547 9.058198 31 C 8.187175 11.766623 14.761233 8.551493 10.325665 32 H 2.794237 2.397492 6.087436 3.301325 4.048092 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145769 2.312615 6.440439 3.352430 2.058442 35 H 4.436957 4.983726 6.921500 2.504862 5.191145 36 H 4.849107 3.956600 5.445120 3.102247 5.126736 37 H 3.967021 4.681394 7.076177 3.831317 5.918878 38 H 5.102781 4.559047 6.341350 0.973965 2.529239 39 H 6.392781 4.494340 4.501476 2.334550 3.892577 40 H 6.936782 2.579551 2.610209 5.839621 5.010988 41 H 8.311510 5.198500 2.597706 4.765431 5.416025 42 H 5.622347 2.971333 5.772145 4.857596 2.131497 43 H 2.445901 6.799492 11.085396 6.069712 6.575827 44 H 7.890267 6.040114 6.605405 4.672785 3.129768 45 H 4.411811 8.657715 12.627812 6.943128 7.903839 46 H 4.921289 7.551142 10.195901 4.133519 6.444882 47 H 6.764165 10.852107 14.511636 8.464055 9.718857 48 H 7.126625 10.012741 12.471291 6.381491 8.593401 6 7 8 9 10 6 N 0.000000 7 N 5.271991 0.000000 8 N 7.108706 2.270258 0.000000 9 N 7.618083 11.109537 13.244588 0.000000 10 C 3.253271 2.980433 4.403264 10.452710 0.000000 11 C 2.488086 4.477128 5.836012 10.051871 1.558663 12 C 3.639768 2.429950 3.608241 10.566603 1.545948 13 C 4.677496 3.326719 4.136431 11.873859 1.529561 14 C 2.975254 5.401893 6.878947 10.035859 2.540488 15 C 1.299888 4.944314 6.483521 8.876221 2.538425 16 C 5.544325 4.129441 4.244380 12.980178 2.567535 17 C 5.483569 3.639017 4.483672 12.249705 2.547378 18 C 1.377290 6.107897 7.886422 6.864559 4.422911 19 C 6.869514 5.017815 4.691036 14.269872 3.859386 20 C 6.818712 4.610442 4.910147 13.595666 3.840489 21 C 6.157878 2.211129 1.323783 12.683726 3.514748 22 C 2.317768 6.443164 7.921002 7.769477 4.746033 23 C 7.395147 5.195932 4.988346 14.526018 4.326239 24 C 2.450795 6.919122 8.862104 5.400644 5.557335 25 C 6.582840 1.328216 1.355050 12.298568 4.068038 26 C 3.741173 8.000819 9.856681 4.835828 6.807483 27 C 2.832404 6.926043 9.045114 4.838266 5.693701 28 C 4.876674 8.935376 10.883196 3.515067 7.930555 29 C 4.216990 7.983270 10.151250 3.516476 6.993789 30 C 5.076207 8.935592 11.027035 2.593290 8.020753 31 C 6.467120 10.104909 12.226487 1.169046 9.345559 32 H 3.324040 4.947183 5.917420 10.936337 2.138342 33 H 3.084280 2.717811 4.224583 9.604901 2.159665 34 H 4.037036 3.308238 3.924838 11.153275 2.202449 35 H 2.743694 5.335434 7.079619 9.256719 2.812323 36 H 4.020951 5.490824 6.759184 11.002988 2.756682 37 H 3.187646 6.413274 7.840378 10.020123 3.494225 38 H 3.838276 2.038673 4.131247 9.866700 1.932921 39 H 5.240009 3.573864 4.855017 11.538845 2.711059 40 H 7.610919 5.825226 5.183171 15.114440 4.721246 41 H 7.551753 5.213479 5.541955 13.995821 4.712569 42 H 6.457242 3.238486 2.154394 13.233517 3.899447 43 H 3.360556 7.262904 8.640215 7.730283 5.754007 44 H 7.314648 2.102199 2.147200 12.561995 4.908988 45 H 4.100114 8.276413 9.963811 5.639505 7.050078 46 H 2.452199 6.297025 8.460655 5.658890 4.963700 47 H 5.843761 9.823153 11.703645 3.494216 8.888557 48 H 4.849093 8.241510 10.472135 3.496450 7.363033 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840832 4.498466 17 C 3.554207 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443555 5.892078 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860581 5.836916 20 C 4.733896 4.810156 2.440669 4.650780 6.150311 21 C 4.799305 2.533271 3.409323 5.987162 5.401160 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612280 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016396 6.502306 6.177640 26 C 6.158812 6.676638 8.310785 6.602595 4.722288 27 C 5.217985 5.990165 7.112417 5.282627 4.125630 28 C 7.352488 7.846720 9.432076 7.661891 5.971454 29 C 6.581232 7.269510 8.390758 6.553406 5.510041 30 C 7.543391 8.116185 9.476993 7.649440 6.310358 31 C 8.914994 9.452436 10.782006 8.945767 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176813 2.636239 34 H 2.731748 1.090952 2.896847 4.205598 3.037658 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739742 39 H 3.730397 3.896516 2.129708 3.573047 4.903322 40 H 5.176673 5.056831 3.427832 5.653408 6.488454 41 H 5.612640 5.724445 3.426226 5.347134 7.002658 42 H 4.941214 2.867765 3.712229 6.209786 5.539168 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810883 7.231134 7.034321 45 H 6.338840 6.761344 8.540903 6.942071 4.844964 46 H 4.567544 5.471496 6.301937 4.475491 3.721918 47 H 8.291873 8.708195 10.399956 8.656252 6.867475 48 H 7.049920 7.769069 8.674545 6.855081 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395868 4.142369 6.901444 4.112372 4.757985 22 C 6.637474 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777552 1.464053 9.279222 9.145913 25 C 4.555265 4.141205 7.402563 5.147146 4.772816 26 C 9.119376 9.112919 2.504135 10.485825 10.482033 27 C 8.177472 7.608719 2.480616 9.467588 8.970195 28 C 10.328998 10.123770 3.773060 11.685437 11.502518 29 C 9.504394 8.787963 3.757788 10.777396 10.137613 30 C 10.511774 9.987392 4.271285 11.827915 11.355521 31 C 11.860748 11.211999 5.695518 13.161789 12.568881 32 H 2.769801 3.845163 4.308265 3.996910 4.817426 33 H 4.133941 4.468126 3.674708 5.458588 5.720900 34 H 2.955157 4.205162 4.693662 4.242412 5.208819 35 H 4.558666 3.783999 4.074853 5.578108 4.945089 36 H 3.377301 2.952940 5.332104 4.160199 3.806467 37 H 4.572873 4.587811 4.289062 5.535650 5.543292 38 H 3.977921 2.869581 4.925989 5.027859 4.181229 39 H 3.351148 1.084854 6.558332 3.869978 2.150147 40 H 2.153824 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303266 4.634472 7.132642 3.951458 5.137385 43 H 7.549011 8.268456 2.220627 8.900424 9.533497 44 H 5.435696 4.670060 8.140787 5.901951 5.185263 45 H 9.208057 9.472200 2.734129 10.582419 10.820461 46 H 7.442719 6.680480 2.669893 8.682172 8.022869 47 H 11.245543 11.139760 4.649465 12.613174 12.519470 48 H 9.872265 8.904764 4.627747 11.087069 10.215585 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722871 8.821896 0.000000 24 C 7.996778 2.533622 9.796993 0.000000 25 C 2.085474 7.657780 5.221337 8.220969 0.000000 26 C 8.975487 3.014771 11.080918 1.403953 9.264536 27 C 8.321538 3.777363 9.792280 1.403565 8.229489 28 C 10.092222 4.397544 12.196664 2.425998 10.185465 29 C 9.513383 4.954632 11.033943 2.425622 9.250076 30 C 10.345824 5.213842 12.184910 2.807356 10.186936 31 C 11.616274 6.613816 13.459098 4.231600 11.321732 32 H 4.772644 4.222299 4.852611 5.680371 5.927180 33 H 3.264011 3.769293 6.109435 4.736193 3.892636 34 H 2.652282 4.406686 5.197037 5.998945 4.134156 35 H 6.309799 4.890731 5.710081 4.854157 6.499099 36 H 5.958634 5.810163 4.312572 6.358183 6.442499 37 H 6.869784 4.717846 5.938926 5.299187 7.528154 38 H 3.745074 5.584296 5.076466 5.663491 3.233276 39 H 4.629566 7.201733 3.375180 7.383948 4.209395 40 H 4.574238 8.514415 2.162356 10.004797 5.852248 41 H 5.586786 9.381021 2.143888 9.809199 5.274919 42 H 1.081554 6.846025 4.821668 8.337679 3.146735 43 H 7.523379 1.080755 9.788468 2.939534 8.433292 44 H 3.129727 8.504563 5.764401 8.833675 1.080923 45 H 9.005017 2.708027 11.298373 2.163430 9.504579 46 H 7.782759 4.046318 8.907662 2.146451 7.601035 47 H 10.900592 5.056251 13.175969 3.410023 11.046198 48 H 9.934461 5.899852 11.211956 3.409771 9.474778 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512743 8.389324 33 H 5.735351 5.166381 6.872736 6.404062 7.171919 34 H 6.956581 6.575478 8.215449 7.894663 8.640310 35 H 6.226720 4.586530 7.153573 5.775486 6.968958 36 H 7.682809 6.278816 8.727842 7.515738 8.663369 37 H 6.519633 5.389824 7.583612 6.632978 7.641420 38 H 6.927846 5.446740 7.823047 6.541519 7.662192 39 H 8.748700 7.039745 9.653299 8.129164 9.385669 40 H 11.154116 10.297142 12.400799 11.633084 12.630126 41 H 11.172549 9.499907 12.119434 10.590054 11.862577 42 H 9.256851 8.806841 10.449854 10.052405 10.822180 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877918 8.708838 10.700174 9.626712 10.592056 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496295 3.322720 0.000000 34 H 10.015303 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705939 0.000000 36 H 9.932640 2.501376 4.733329 4.522686 1.773713 37 H 8.933014 2.490406 4.906461 4.844689 1.770885 38 H 8.846697 4.030152 2.546843 3.489040 3.451412 39 H 10.543551 4.291760 4.499010 4.655551 3.447617 40 H 13.989545 4.534225 6.139615 4.712631 6.464806 41 H 13.013343 5.791104 6.570404 6.212674 5.494455 42 H 12.137112 4.677306 3.659669 2.547464 6.692967 43 H 6.614332 5.159861 4.579377 5.161722 5.956007 44 H 11.643560 6.868878 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836676 6.879802 6.724148 46 H 4.597562 5.566275 4.771426 6.149451 3.667672 47 H 2.672229 8.948435 7.712738 9.011774 8.193167 48 H 2.672943 8.043782 6.960582 8.488087 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083326 4.625391 2.398788 0.000000 40 H 4.981853 6.206340 6.002940 4.952652 0.000000 41 H 4.464243 6.232585 4.736019 2.502791 4.298688 42 H 6.172135 6.983526 4.554548 5.284776 4.175696 43 H 6.857747 5.700977 6.556984 8.253641 9.350876 44 H 7.131934 8.289311 3.756048 4.579038 6.635391 45 H 8.023997 6.801495 7.374101 9.220029 11.163680 46 H 5.405974 4.698911 4.639169 6.058602 9.561183 47 H 9.732453 8.534013 8.815034 10.695679 13.291427 48 H 7.733717 6.990714 6.712421 8.144529 11.997705 41 42 43 44 45 41 H 0.000000 42 H 6.054768 0.000000 43 H 10.419954 7.491927 0.000000 44 H 5.486368 4.162769 9.282236 0.000000 45 H 11.585197 9.171549 2.222065 10.192529 0.000000 46 H 8.503495 8.320235 4.795484 8.055594 4.295547 47 H 13.159177 11.216397 4.678927 11.566473 2.457333 48 H 10.562771 10.552445 6.336886 9.750825 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933911 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925139502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2.89D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1419 758. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000937 -0.000004731 -0.000002135 2 9 -0.000000645 -0.000003233 -0.000003072 3 9 0.000000671 0.000002526 -0.000004152 4 8 0.000000477 0.000002094 0.000000581 5 7 -0.000000337 -0.000001628 0.000002974 6 7 -0.000000043 -0.000000386 -0.000001014 7 7 0.000000002 0.000000348 0.000004601 8 7 -0.000000412 -0.000001586 0.000004951 9 7 0.000000567 0.000003268 0.000004629 10 6 0.000000082 0.000000158 -0.000000605 11 6 -0.000000083 -0.000000512 -0.000002827 12 6 -0.000000478 -0.000001981 0.000001216 13 6 0.000000204 0.000000703 -0.000001342 14 6 0.000000423 0.000001700 -0.000004412 15 6 -0.000000269 -0.000001553 -0.000002023 16 6 -0.000000401 -0.000001016 -0.000002621 17 6 0.000000726 0.000003150 -0.000001483 18 6 -0.000000407 -0.000001859 -0.000000439 19 6 0.000000126 -0.000000355 -0.000003690 20 6 0.000000602 0.000003707 -0.000002304 21 6 -0.000000561 -0.000002822 0.000003294 22 6 -0.000000854 -0.000004263 -0.000000891 23 6 0.000000343 0.000001871 -0.000003073 24 6 -0.000000198 -0.000000796 0.000000644 25 6 -0.000000040 0.000000244 0.000005564 26 6 -0.000000551 -0.000002234 0.000001310 27 6 0.000000312 0.000001701 0.000001126 28 6 -0.000000269 -0.000001204 0.000002476 29 6 0.000000372 0.000002743 0.000002012 30 6 0.000000119 0.000001301 0.000002737 31 6 0.000000796 0.000002479 0.000003604 32 1 -0.000000342 -0.000001871 -0.000003913 33 1 -0.000000469 -0.000002164 0.000002151 34 1 -0.000000756 -0.000003718 0.000000247 35 1 0.000000687 0.000003104 -0.000003395 36 1 0.000000549 0.000002485 -0.000005092 37 1 0.000000324 0.000001226 -0.000006042 38 1 0.000000419 0.000002285 0.000002213 39 1 0.000000991 0.000004504 -0.000000617 40 1 -0.000000270 -0.000001783 -0.000004468 41 1 0.000001177 0.000005578 -0.000002142 42 1 -0.000000929 -0.000004355 0.000002248 43 1 -0.000001187 -0.000005789 -0.000000564 44 1 0.000000228 0.000001585 0.000006981 45 1 -0.000000853 -0.000004159 0.000000985 46 1 0.000000581 0.000002817 0.000000600 47 1 -0.000000451 -0.000002292 0.000002795 48 1 0.000000964 0.000004715 0.000002376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006981 RMS 0.000002395 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 0.000000043 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 82 Trust test= 0.00D+00 RLast= 5.54D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 0 Eigenvalues --- 0.00103 0.00258 0.00279 0.00486 0.00517 Eigenvalues --- 0.00691 0.00993 0.01313 0.01510 0.01565 Eigenvalues --- 0.01577 0.01804 0.01885 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02251 0.02259 0.02268 0.02287 0.02338 Eigenvalues --- 0.02378 0.02460 0.03100 0.03351 0.03949 Eigenvalues --- 0.04827 0.05001 0.05297 0.05507 0.05636 Eigenvalues --- 0.05683 0.05828 0.05998 0.06374 0.06600 Eigenvalues --- 0.07277 0.08342 0.08405 0.09405 0.11999 Eigenvalues --- 0.14548 0.15729 0.15857 0.15959 0.15999 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16013 Eigenvalues --- 0.16027 0.16100 0.16144 0.16401 0.17250 Eigenvalues --- 0.18187 0.19142 0.20143 0.21058 0.22023 Eigenvalues --- 0.22436 0.22916 0.23444 0.23847 0.24113 Eigenvalues --- 0.24302 0.24559 0.24745 0.24961 0.24984 Eigenvalues --- 0.25150 0.25773 0.26111 0.26831 0.26905 Eigenvalues --- 0.27879 0.28323 0.29866 0.31604 0.32289 Eigenvalues --- 0.33014 0.33507 0.33758 0.34059 0.34434 Eigenvalues --- 0.34460 0.34525 0.34577 0.34913 0.35365 Eigenvalues --- 0.35375 0.35473 0.35486 0.35530 0.35589 Eigenvalues --- 0.35690 0.35873 0.36002 0.36497 0.36617 Eigenvalues --- 0.37857 0.40965 0.41487 0.42284 0.42349 Eigenvalues --- 0.43313 0.43444 0.45057 0.45547 0.46068 Eigenvalues --- 0.46494 0.46731 0.47074 0.47335 0.47463 Eigenvalues --- 0.48016 0.49187 0.50782 0.51173 0.51348 Eigenvalues --- 0.52474 0.53037 0.54418 0.55505 0.59704 Eigenvalues --- 0.63272 0.64001 1.22697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.07488175D-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= 1.03170029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 -0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 -0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 -0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 -0.00000 0.00000 -0.00000 -0.00000 1.86573 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.035479D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472899 2.591666 2 9 0 -3.556752 -1.012208 1.734255 3 9 0 -6.955568 -0.992648 -1.493794 4 8 0 -0.810247 0.377280 -1.214069 5 7 0 -2.235619 1.998449 0.849175 6 7 0 1.595688 -1.030317 0.201467 7 7 0 -2.017947 2.782755 -0.241237 8 7 0 -3.912010 3.418890 0.836693 9 7 0 8.778247 0.623474 -1.724933 10 6 0 -1.520870 -0.153328 -0.117484 11 6 0 -0.845206 -1.510788 0.243365 12 6 0 -1.409800 0.829738 1.070455 13 6 0 -2.986927 -0.390483 -0.483529 14 6 0 -0.756612 -2.417717 -0.979189 15 6 0 0.511450 -1.321221 0.856839 16 6 0 -3.938724 -0.807458 0.446723 17 6 0 -3.444479 -0.186696 -1.787140 18 6 0 2.682266 -0.902063 1.038023 19 6 0 -5.273558 -1.016220 0.142530 20 6 0 -4.773423 -0.384855 -2.146438 21 6 0 -3.372118 2.383639 1.460532 22 6 0 2.406595 -1.104599 2.371480 23 6 0 -5.667465 -0.797251 -1.169840 24 6 0 3.989623 -0.576474 0.465084 25 6 0 -3.052090 3.614794 -0.192054 26 6 0 5.137302 -0.464405 1.265933 27 6 0 4.112193 -0.369025 -0.917643 28 6 0 6.366368 -0.156439 0.710283 29 6 0 5.337369 -0.060787 -1.484605 30 6 0 6.477966 0.048462 -0.674588 31 6 0 7.741153 0.364463 -1.251627 32 1 0 -1.489421 -1.977497 0.997829 33 1 0 -0.366614 1.145280 1.165272 34 1 0 -1.728066 0.376284 2.010275 35 1 0 -0.107646 -1.970313 -1.733197 36 1 0 -1.745555 -2.573578 -1.417946 37 1 0 -0.345413 -3.391306 -0.703498 38 1 0 -1.053966 1.317881 -1.280983 39 1 0 -2.721840 0.130882 -2.531348 40 1 0 -5.976834 -1.334804 0.901660 41 1 0 -5.117814 -0.224576 -3.161368 42 1 0 -3.750058 1.889229 2.345111 43 1 0 3.078934 -1.066116 3.216767 44 1 0 -3.177397 4.395986 -0.928554 45 1 0 5.071044 -0.621874 2.338289 46 1 0 3.225979 -0.453609 -1.537165 47 1 0 7.247362 -0.072914 1.337907 48 1 0 5.422583 0.097801 -2.554604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414895 0.000000 3 F 8.734407 4.687497 0.000000 4 O 4.509947 4.262227 6.302374 0.000000 5 N 4.898728 3.404822 6.059214 2.986109 0.000000 6 N 2.573896 5.375630 8.717757 3.126274 4.926648 7 N 5.813326 4.546672 6.340557 2.862037 1.360704 8 N 6.981355 4.535025 5.844320 4.803951 2.197292 9 N 9.353522 12.914861 15.818286 9.605248 11.393938 10 C 3.772982 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134297 6.373595 2.385401 3.822956 12 C 3.504118 2.905649 6.375892 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420968 2.836822 14 C 3.988997 4.144758 6.381433 2.805361 5.003288 15 C 1.757641 4.173202 7.835164 2.986712 4.308904 16 C 5.198380 1.358515 3.591830 3.734863 3.306909 17 C 6.198211 3.618604 3.614326 2.754208 3.631302 18 C 2.544640 6.278711 9.965246 4.348135 5.712637 19 C 6.517990 2.341159 2.346757 4.868609 4.337816 20 C 7.357736 4.115049 2.357353 4.142092 4.592851 21 C 5.756751 3.411860 5.741817 4.212144 1.346759 22 C 1.711739 5.998008 10.129312 5.039861 5.787613 23 C 7.468804 3.596538 1.342510 4.997405 4.865175 24 C 3.977970 7.664753 11.126887 5.173776 6.747696 25 C 6.934399 5.037311 6.177393 4.068400 2.088865 26 C 4.693328 8.723875 12.415016 6.498629 7.784555 27 C 4.984116 8.139961 11.100279 4.987510 7.001521 28 C 6.068092 10.012451 13.528901 7.449281 8.868879 29 C 6.297498 9.506401 12.328209 6.169139 8.187621 30 C 6.767432 10.374156 13.498698 7.315546 9.058193 31 C 8.187176 11.766621 14.761233 8.551492 10.325660 32 H 2.794236 2.397491 6.087435 3.301325 4.048092 33 H 3.183582 3.893003 7.419951 2.539271 2.078700 34 H 3.145772 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983726 6.921501 2.504862 5.191145 36 H 4.849107 3.956600 5.445120 3.102246 5.126736 37 H 3.967020 4.681393 7.076177 3.831317 5.918878 38 H 5.102783 4.559047 6.341351 0.973965 2.529239 39 H 6.392782 4.494340 4.501476 2.334550 3.892576 40 H 6.936781 2.579551 2.610208 5.839621 5.010990 41 H 8.311511 5.198500 2.597706 4.765432 5.416026 42 H 5.622350 2.971338 5.772148 4.857596 2.131497 43 H 2.445901 6.799491 11.085396 6.069714 6.575829 44 H 7.890271 6.040117 6.605410 4.672785 3.129768 45 H 4.411811 8.657718 12.627815 6.943136 7.903852 46 H 4.921289 7.551136 10.195897 4.133507 6.444862 47 H 6.764165 10.852108 14.511639 8.464060 9.718865 48 H 7.126625 10.012737 12.471288 6.381482 8.593383 6 7 8 9 10 6 N 0.000000 7 N 5.271989 0.000000 8 N 7.108705 2.270258 0.000000 9 N 7.618083 11.109530 13.244579 0.000000 10 C 3.253271 2.980434 4.403265 10.452708 0.000000 11 C 2.488086 4.477128 5.836013 10.051871 1.558663 12 C 3.639766 2.429950 3.608242 10.566599 1.545948 13 C 4.677496 3.326721 4.136434 11.873858 1.529561 14 C 2.975255 5.401893 6.878949 10.035861 2.540488 15 C 1.299888 4.944314 6.483522 8.876222 2.538425 16 C 5.544324 4.129443 4.244385 12.980177 2.567535 17 C 5.483570 3.639018 4.483674 12.249705 2.547379 18 C 1.377290 6.107896 7.886421 6.864559 4.422912 19 C 6.869513 5.017817 4.691042 14.269871 3.859386 20 C 6.818713 4.610444 4.910151 13.595666 3.840489 21 C 6.157876 2.211129 1.323783 12.683719 3.514749 22 C 2.317768 6.443166 7.921003 7.769478 4.746034 23 C 7.395147 5.195934 4.988351 14.526018 4.326239 24 C 2.450795 6.919120 8.862101 5.400645 5.557335 25 C 6.582838 1.328216 1.355050 12.298560 4.068039 26 C 3.741173 8.000825 9.856686 4.835829 6.807486 27 C 2.832404 6.926028 9.045100 4.838267 5.693696 28 C 4.876674 8.935379 10.883199 3.515067 7.930557 29 C 4.216990 7.983256 10.151236 3.516477 6.993784 30 C 5.076207 8.935586 11.027028 2.593290 8.020752 31 C 6.467120 10.104903 12.226480 1.169046 9.345558 32 H 3.324040 4.947183 5.917422 10.936338 2.138342 33 H 3.084278 2.717811 4.224582 9.604897 2.159665 34 H 4.037035 3.308239 3.924838 11.153272 2.202448 35 H 2.743695 5.335434 7.079620 9.256721 2.812323 36 H 4.020951 5.490824 6.759186 11.002989 2.756682 37 H 3.187648 6.413274 7.840380 10.020127 3.494225 38 H 3.838275 2.038673 4.131247 9.866696 1.932921 39 H 5.240010 3.573864 4.855018 11.538845 2.711059 40 H 7.610918 5.825229 5.183177 15.114439 4.721246 41 H 7.551754 5.213480 5.541958 13.995822 4.712570 42 H 6.457241 3.238486 2.154394 13.233511 3.899448 43 H 3.360556 7.262906 8.640215 7.730283 5.754008 44 H 7.314646 2.102199 2.147201 12.561985 4.908989 45 H 4.100114 8.276427 9.963825 5.639505 7.050084 46 H 2.452199 6.297002 8.460634 5.658891 4.963691 47 H 5.843761 9.823162 11.703653 3.494217 8.888561 48 H 4.849093 8.241489 10.472113 3.496450 7.363026 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524798 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076510 1.394687 3.840832 4.498466 17 C 3.554208 3.652247 1.396527 3.585368 4.891539 18 C 3.666754 4.443555 5.892078 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860581 5.836915 20 C 4.733896 4.810156 2.440669 4.650781 6.150312 21 C 4.799306 2.533271 3.409325 5.987163 5.401160 22 C 3.907438 4.472045 6.144194 4.791361 2.435700 23 C 5.075477 5.078753 2.796743 5.174817 6.523877 24 C 4.929267 5.612279 7.043204 5.291772 3.578521 25 C 5.597457 3.470963 4.016398 6.502306 6.177640 26 C 6.158812 6.676643 8.310787 6.602593 4.722287 27 C 5.217985 5.990157 7.112414 5.282631 4.125630 28 C 7.352488 7.846723 9.432078 7.661889 5.971454 29 C 6.581232 7.269502 8.390755 6.553409 5.510041 30 C 7.543391 8.116182 9.476992 7.649441 6.310358 31 C 8.914995 9.452433 10.782005 8.945768 7.717239 32 H 1.096379 2.809303 2.637339 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636239 34 H 2.731749 1.090952 2.896847 4.205598 3.037658 35 H 2.159156 4.170894 3.513943 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700145 3.759546 3.739742 39 H 3.730398 3.896516 2.129708 3.573048 4.903323 40 H 5.176672 5.056831 3.427832 5.653407 6.488453 41 H 5.612640 5.724445 3.426226 5.347135 7.002659 42 H 4.941216 2.867765 3.712231 6.209788 5.539169 43 H 4.943453 5.324439 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810885 7.231134 7.034321 45 H 6.338840 6.761354 8.540907 6.942067 4.844964 46 H 4.567544 5.471481 6.301931 4.475499 3.721918 47 H 8.291874 8.708201 10.399960 8.656249 6.867475 48 H 7.049920 7.769057 8.674540 6.855087 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006876 0.000000 20 C 2.756773 1.390846 8.123767 2.426547 0.000000 21 C 3.395873 4.142371 6.901443 4.112377 4.757988 22 C 6.637473 7.236832 1.376635 7.997548 8.513652 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931732 7.777552 1.464053 9.279221 9.145914 25 C 4.555269 4.141207 7.402562 5.147151 4.772819 26 C 9.119377 9.112922 2.504135 10.485826 10.482036 27 C 8.177468 7.608717 2.480616 9.467585 8.970193 28 C 10.328999 10.123772 3.773060 11.685438 11.502520 29 C 9.504391 8.787960 3.757788 10.777393 10.137611 30 C 10.511773 9.987392 4.271285 11.827914 11.355521 31 C 11.860747 11.211999 5.695518 13.161788 12.568881 32 H 2.769800 3.845162 4.308265 3.996909 4.817425 33 H 4.133941 4.468126 3.674707 5.458588 5.720900 34 H 2.955156 4.205162 4.693663 4.242411 5.208819 35 H 4.558667 3.784000 4.074852 5.578109 4.945090 36 H 3.377301 2.952940 5.332104 4.160199 3.806467 37 H 4.572872 4.587812 4.289063 5.535649 5.543292 38 H 3.977922 2.869582 4.925989 5.027860 4.181230 39 H 3.351148 1.084854 6.558334 3.869978 2.150147 40 H 2.153823 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165638 8.884544 3.400985 1.083687 42 H 3.303270 4.634474 7.132641 3.951462 5.137387 43 H 7.549011 8.268457 2.220627 8.900424 9.533498 44 H 5.435700 4.670062 8.140786 5.901956 5.185266 45 H 9.208061 9.472206 2.734129 10.582422 10.820466 46 H 7.442713 6.680474 2.669893 8.682167 8.022865 47 H 11.245545 11.139764 4.649465 12.613176 12.519474 48 H 9.872261 8.904759 4.627747 11.087065 10.215581 21 22 23 24 25 21 C 0.000000 22 C 6.811105 0.000000 23 C 4.722874 8.821897 0.000000 24 C 7.996776 2.533622 9.796994 0.000000 25 C 2.085474 7.657781 5.221341 8.220966 0.000000 26 C 8.975492 3.014771 11.080919 1.403953 9.264542 27 C 8.321526 3.777363 9.792278 1.403565 8.229475 28 C 10.092224 4.397544 12.196666 2.425998 10.185469 29 C 9.513371 4.954632 11.033940 2.425622 9.250060 30 C 10.345818 5.213842 12.184909 2.807357 10.186929 31 C 11.616268 6.613816 13.459098 4.231600 11.321724 32 H 4.772646 4.222299 4.852610 5.680371 5.927181 33 H 3.264011 3.769294 6.109436 4.736191 3.892636 34 H 2.652282 4.406688 5.197036 5.998944 4.134156 35 H 6.309800 4.890730 5.710082 4.854157 6.499100 36 H 5.958636 5.810163 4.312572 6.358183 6.442499 37 H 6.869786 4.717845 5.938926 5.299188 7.528155 38 H 3.745074 5.584298 5.076467 5.663491 3.233276 39 H 4.629566 7.201735 3.375180 7.383949 4.209395 40 H 4.574243 8.514414 2.162356 10.004796 5.852253 41 H 5.586788 9.381022 2.143889 9.809200 5.274922 42 H 1.081554 6.846026 4.821671 8.337677 3.146735 43 H 7.523380 1.080755 9.788468 2.939534 8.433293 44 H 3.129727 8.504565 5.764406 8.833672 1.080923 45 H 9.005029 2.708028 11.298376 2.163430 9.504594 46 H 7.782740 4.046318 8.907658 2.146451 7.601011 47 H 10.900599 5.056251 13.175972 3.410023 11.046207 48 H 9.934443 5.899852 11.211952 3.409771 9.474754 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802557 6.134680 8.069223 7.512744 8.389324 33 H 5.735356 5.166370 6.872739 6.404051 7.171916 34 H 6.956585 6.575471 8.215451 7.894656 8.640308 35 H 6.226718 4.586534 7.153572 5.775489 6.968959 36 H 7.682807 6.278819 8.727841 7.515741 8.663370 37 H 6.519629 5.389832 7.583610 6.632985 7.641423 38 H 6.927852 5.446731 7.823051 6.541510 7.662189 39 H 8.748704 7.039742 9.653303 8.129161 9.385669 40 H 11.154117 10.297139 12.400799 11.633081 12.630124 41 H 11.172552 9.499905 12.119437 10.590052 11.862577 42 H 9.256856 8.806831 10.449856 10.052394 10.822175 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877924 8.708822 10.700178 9.626695 10.592049 45 H 1.085879 3.403590 2.131877 3.873018 3.392081 46 H 3.392733 1.084591 3.873161 2.148265 3.401697 47 H 2.147277 3.873561 1.084914 3.408049 2.157971 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.496291 3.322720 0.000000 34 H 10.015301 2.573379 1.777339 0.000000 35 H 8.202849 3.060696 4.263227 4.705939 0.000000 36 H 9.932642 2.501377 4.733328 4.522686 1.773713 37 H 8.933017 2.490406 4.906461 4.844690 1.770885 38 H 8.846694 4.030152 2.546843 3.489039 3.451411 39 H 10.543552 4.291760 4.499011 4.655550 3.447619 40 H 13.989544 4.534223 6.139616 4.712630 6.464806 41 H 13.013344 5.791104 6.570405 6.212674 5.494457 42 H 12.137107 4.677309 3.659668 2.547464 6.692968 43 H 6.614332 5.159861 4.579378 5.161723 5.956006 44 H 11.643551 6.868879 4.780345 5.186066 7.113409 45 H 4.581467 6.831855 5.836688 6.879811 6.724144 46 H 4.597562 5.566276 4.771408 6.149440 3.667679 47 H 2.672230 8.948434 7.712745 9.011780 8.193165 48 H 2.672943 8.043783 6.960567 8.488077 5.961144 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954808 4.797080 0.000000 39 H 3.083326 4.625391 2.398788 0.000000 40 H 4.981853 6.206339 6.002941 4.952652 0.000000 41 H 4.464243 6.232585 4.736019 2.502791 4.298688 42 H 6.172137 6.983528 4.554548 5.284777 4.175701 43 H 6.857747 5.700977 6.556986 8.253642 9.350875 44 H 7.131935 8.289312 3.756048 4.579039 6.635397 45 H 8.023993 6.801487 7.374112 9.220035 11.163682 46 H 5.405981 4.698926 4.639152 6.058595 9.561179 47 H 9.732451 8.534008 8.815041 10.695684 13.291428 48 H 7.733722 6.990725 6.712406 8.144524 11.997701 41 42 43 44 45 41 H 0.000000 42 H 6.054770 0.000000 43 H 10.419956 7.491927 0.000000 44 H 5.486371 4.162770 9.282237 0.000000 45 H 11.585202 9.171560 2.222066 10.192544 0.000000 46 H 8.503491 8.320219 4.795484 8.055569 4.295547 47 H 13.159182 11.216404 4.678928 11.566482 2.457333 48 H 10.562768 10.552429 6.336886 9.750799 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933908 0.0607892 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2923494968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2091 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1657 1521. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 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 -0.000000952 -0.000004694 -0.000002164 2 9 -0.000000618 -0.000003270 -0.000002815 3 9 0.000000477 0.000002488 -0.000004168 4 8 0.000000400 0.000002171 0.000000628 5 7 -0.000000389 -0.000001601 0.000003020 6 7 -0.000000070 -0.000000342 -0.000001049 7 7 0.000000035 0.000000339 0.000004415 8 7 -0.000000395 -0.000001690 0.000004960 9 7 0.000000645 0.000003280 0.000004599 10 6 -0.000000019 0.000000115 -0.000000644 11 6 -0.000000067 -0.000000480 -0.000002813 12 6 -0.000000379 -0.000002043 0.000001176 13 6 0.000000156 0.000000827 -0.000001825 14 6 0.000000398 0.000001726 -0.000004453 15 6 -0.000000326 -0.000001606 -0.000001993 16 6 0.000000073 -0.000000866 -0.000002736 17 6 0.000000595 0.000003083 -0.000001323 18 6 -0.000000365 -0.000001862 -0.000000430 19 6 -0.000000180 -0.000000466 -0.000003496 20 6 0.000000979 0.000003766 -0.000002205 21 6 -0.000000659 -0.000002706 0.000003264 22 6 -0.000000870 -0.000004287 -0.000000871 23 6 0.000000500 0.000002015 -0.000003552 24 6 -0.000000144 -0.000000784 0.000000674 25 6 -0.000000002 0.000000225 0.000005693 26 6 -0.000000422 -0.000002204 0.000001257 27 6 0.000000362 0.000001716 0.000001084 28 6 -0.000000268 -0.000001164 0.000002180 29 6 0.000000669 0.000002782 0.000002139 30 6 0.000000294 0.000001332 0.000002721 31 6 0.000000204 0.000002340 0.000003859 32 1 -0.000000328 -0.000001881 -0.000003902 33 1 -0.000000465 -0.000002150 0.000002163 34 1 -0.000000776 -0.000003716 0.000000275 35 1 0.000000665 0.000003079 -0.000003371 36 1 0.000000598 0.000002488 -0.000005071 37 1 0.000000328 0.000001221 -0.000006038 38 1 0.000000446 0.000002228 0.000002219 39 1 0.000000855 0.000004446 -0.000000483 40 1 -0.000000372 -0.000001831 -0.000004351 41 1 0.000001174 0.000005551 -0.000002026 42 1 -0.000000920 -0.000004378 0.000002240 43 1 -0.000001185 -0.000005791 -0.000000558 44 1 0.000000244 0.000001549 0.000007007 45 1 -0.000000864 -0.000004151 0.000000971 46 1 0.000000562 0.000002807 0.000000591 47 1 -0.000000548 -0.000002302 0.000002764 48 1 0.000000924 0.000004692 0.000002440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007007 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000038 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 83 DE= -2.96D-11 DEPred=-1.04D-12 R= 2.85D+01 Trust test= 2.85D+01 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00280 0.00486 0.00518 Eigenvalues --- 0.00692 0.00993 0.01313 0.01512 0.01565 Eigenvalues --- 0.01577 0.01804 0.01885 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02251 0.02259 0.02268 0.02287 0.02338 Eigenvalues --- 0.02379 0.02460 0.03099 0.03352 0.03948 Eigenvalues --- 0.04827 0.05002 0.05299 0.05508 0.05636 Eigenvalues --- 0.05683 0.05827 0.05999 0.06375 0.06601 Eigenvalues --- 0.07277 0.08339 0.08405 0.09406 0.12000 Eigenvalues --- 0.14546 0.15734 0.15855 0.15959 0.15999 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16013 Eigenvalues --- 0.16027 0.16100 0.16143 0.16405 0.17251 Eigenvalues --- 0.18192 0.19143 0.20102 0.21056 0.22023 Eigenvalues --- 0.22434 0.22918 0.23447 0.23848 0.24115 Eigenvalues --- 0.24302 0.24560 0.24746 0.24961 0.24984 Eigenvalues --- 0.25150 0.25783 0.26111 0.26839 0.26910 Eigenvalues --- 0.27881 0.28322 0.29867 0.31602 0.32301 Eigenvalues --- 0.33016 0.33504 0.33755 0.34060 0.34435 Eigenvalues --- 0.34459 0.34524 0.34576 0.34913 0.35364 Eigenvalues --- 0.35375 0.35473 0.35486 0.35533 0.35591 Eigenvalues --- 0.35689 0.35875 0.36003 0.36492 0.36614 Eigenvalues --- 0.37865 0.40967 0.41490 0.42275 0.42348 Eigenvalues --- 0.43326 0.43449 0.45065 0.45558 0.46063 Eigenvalues --- 0.46515 0.46730 0.47075 0.47332 0.47460 Eigenvalues --- 0.48024 0.49193 0.50772 0.51187 0.51352 Eigenvalues --- 0.52477 0.53039 0.54419 0.55537 0.59711 Eigenvalues --- 0.63272 0.63993 1.22708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-9.23856741D-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= 1.01458907D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 -0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 -0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 -0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 0.00000 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-0.00000 -0.00000 3.14127 D102 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00200 D103 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D104 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D105 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D106 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D107 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D108 -3.13974 -0.00000 0.00000 0.00000 0.00000 -3.13974 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D111 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D112 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00147 D113 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D114 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D120 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.077461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472897 2.591664 2 9 0 -3.556753 -1.012208 1.734253 3 9 0 -6.955567 -0.992643 -1.493798 4 8 0 -0.810246 0.377283 -1.214067 5 7 0 -2.235621 1.998446 0.849180 6 7 0 1.595688 -1.030317 0.201465 7 7 0 -2.017950 2.782755 -0.241230 8 7 0 -3.912015 3.418884 0.836700 9 7 0 8.778249 0.623467 -1.724934 10 6 0 -1.520869 -0.153327 -0.117484 11 6 0 -0.845205 -1.510788 0.243363 12 6 0 -1.409800 0.829736 1.070458 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756612 -2.417714 -0.979192 15 6 0 0.511450 -1.321221 0.856838 16 6 0 -3.938724 -0.807457 0.446721 17 6 0 -3.444478 -0.186693 -1.787141 18 6 0 2.682266 -0.902062 1.038022 19 6 0 -5.273558 -1.016218 0.142528 20 6 0 -4.773421 -0.384851 -2.146439 21 6 0 -3.372122 2.383633 1.460537 22 6 0 2.406595 -1.104597 2.371479 23 6 0 -5.667464 -0.797248 -1.169843 24 6 0 3.989624 -0.576474 0.465083 25 6 0 -3.052094 3.614792 -0.192046 26 6 0 5.137299 -0.464389 1.265934 27 6 0 4.112198 -0.369042 -0.917647 28 6 0 6.366366 -0.156425 0.710284 29 6 0 5.337374 -0.060806 -1.484609 30 6 0 6.477968 0.048459 -0.674589 31 6 0 7.741155 0.364458 -1.251628 32 1 0 -1.489421 -1.977498 0.997827 33 1 0 -0.366615 1.145279 1.165275 34 1 0 -1.728065 0.376280 2.010277 35 1 0 -0.107646 -1.970309 -1.733200 36 1 0 -1.745554 -2.573576 -1.417949 37 1 0 -0.345412 -3.391303 -0.703502 38 1 0 -1.053966 1.317885 -1.280979 39 1 0 -2.721838 0.130886 -2.531347 40 1 0 -5.976835 -1.334803 0.901656 41 1 0 -5.117811 -0.224570 -3.161370 42 1 0 -3.750060 1.889220 2.345114 43 1 0 3.078934 -1.066115 3.216766 44 1 0 -3.177402 4.395985 -0.928544 45 1 0 5.071038 -0.621843 2.338292 46 1 0 3.225985 -0.453638 -1.537171 47 1 0 7.247357 -0.072886 1.337910 48 1 0 5.422591 0.097768 -2.554609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509945 4.262227 6.302374 0.000000 5 N 4.898724 3.404818 6.059212 2.986109 0.000000 6 N 2.573896 5.375632 8.717758 3.126274 4.926649 7 N 5.813323 4.546669 6.340553 2.862037 1.360704 8 N 6.981350 4.535018 5.844313 4.803951 2.197292 9 N 9.353522 12.914863 15.818286 9.605250 11.393944 10 C 3.772980 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504115 2.905648 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836821 14 C 3.988998 4.144759 6.381433 2.805362 5.003288 15 C 1.757641 4.173203 7.835164 2.986711 4.308904 16 C 5.198379 1.358515 3.591831 3.734863 3.306906 17 C 6.198210 3.618604 3.614326 2.754207 3.631302 18 C 2.544640 6.278712 9.965246 4.348134 5.712637 19 C 6.517991 2.341159 2.346757 4.868609 4.337813 20 C 7.357735 4.115050 2.357353 4.142092 4.592850 21 C 5.756747 3.411853 5.741813 4.212143 1.346759 22 C 1.711739 5.998009 10.129312 5.039859 5.787611 23 C 7.468803 3.596538 1.342510 4.997404 4.865173 24 C 3.977970 7.664754 11.126887 5.173775 6.747697 25 C 6.934396 5.037305 6.177387 4.068400 2.088864 26 C 4.693328 8.723874 12.415014 6.498624 7.784548 27 C 4.984116 8.139966 11.100281 4.987516 7.001534 28 C 6.068092 10.012451 13.528900 7.449277 8.868875 29 C 6.297498 9.506405 12.328211 6.169145 8.187633 30 C 6.767432 10.374158 13.498698 7.315547 9.058198 31 C 8.187175 11.766623 14.761233 8.551493 10.325665 32 H 2.794237 2.397493 6.087437 3.301325 4.048091 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145768 2.312615 6.440439 3.352430 2.058442 35 H 4.436957 4.983726 6.921500 2.504863 5.191145 36 H 4.849107 3.956600 5.445120 3.102247 5.126736 37 H 3.967022 4.681395 7.076177 3.831318 5.918878 38 H 5.102780 4.559046 6.341350 0.973965 2.529239 39 H 6.392780 4.494340 4.501476 2.334550 3.892577 40 H 6.936782 2.579551 2.610209 5.839621 5.010987 41 H 8.311510 5.198500 2.597706 4.765431 5.416025 42 H 5.622346 2.971331 5.772145 4.857596 2.131497 43 H 2.445901 6.799492 11.085396 6.069712 6.575827 44 H 7.890267 6.040112 6.605403 4.672785 3.129768 45 H 4.411811 8.657715 12.627812 6.943127 7.903837 46 H 4.921289 7.551142 10.195901 4.133520 6.444884 47 H 6.764165 10.852107 14.511636 8.464054 9.718856 48 H 7.126625 10.012742 12.471291 6.381492 8.593402 6 7 8 9 10 6 N 0.000000 7 N 5.271990 0.000000 8 N 7.108706 2.270258 0.000000 9 N 7.618083 11.109537 13.244588 0.000000 10 C 3.253271 2.980433 4.403264 10.452709 0.000000 11 C 2.488086 4.477128 5.836011 10.051871 1.558663 12 C 3.639767 2.429950 3.608241 10.566603 1.545948 13 C 4.677496 3.326719 4.136430 11.873859 1.529561 14 C 2.975255 5.401893 6.878947 10.035860 2.540488 15 C 1.299888 4.944314 6.483521 8.876222 2.538425 16 C 5.544325 4.129440 4.244379 12.980178 2.567535 17 C 5.483569 3.639016 4.483671 12.249705 2.547378 18 C 1.377290 6.107896 7.886421 6.864559 4.422911 19 C 6.869514 5.017814 4.691034 14.269872 3.859386 20 C 6.818712 4.610441 4.910146 13.595666 3.840489 21 C 6.157877 2.211129 1.323783 12.683726 3.514748 22 C 2.317768 6.443164 7.921001 7.769477 4.746032 23 C 7.395147 5.195931 4.988345 14.526018 4.326239 24 C 2.450795 6.919122 8.862103 5.400645 5.557335 25 C 6.582840 1.328216 1.355050 12.298569 4.068038 26 C 3.741173 8.000818 9.856680 4.835828 6.807482 27 C 2.832404 6.926044 9.045115 4.838266 5.693701 28 C 4.876674 8.935374 10.883195 3.515067 7.930554 29 C 4.216990 7.983271 10.151251 3.516476 6.993789 30 C 5.076207 8.935591 11.027035 2.593290 8.020753 31 C 6.467120 10.104910 12.226487 1.169046 9.345559 32 H 3.324040 4.947182 5.917420 10.936337 2.138342 33 H 3.084280 2.717811 4.224583 9.604901 2.159665 34 H 4.037035 3.308238 3.924838 11.153274 2.202449 35 H 2.743695 5.335434 7.079619 9.256720 2.812323 36 H 4.020951 5.490824 6.759183 11.002988 2.756682 37 H 3.187647 6.413274 7.840378 10.020124 3.494225 38 H 3.838276 2.038673 4.131247 9.866700 1.932921 39 H 5.240009 3.573865 4.855017 11.538845 2.711059 40 H 7.610919 5.825225 5.183169 15.114440 4.721246 41 H 7.551752 5.213478 5.541954 13.995821 4.712569 42 H 6.457241 3.238486 2.154394 13.233516 3.899447 43 H 3.360556 7.262904 8.640214 7.730283 5.754007 44 H 7.314648 2.102199 2.147200 12.561995 4.908988 45 H 4.100115 8.276411 9.963809 5.639505 7.050077 46 H 2.452199 6.297028 8.460657 5.658890 4.963701 47 H 5.843761 9.823151 11.703643 3.494216 8.888557 48 H 4.849093 8.241512 10.472137 3.496450 7.363034 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840833 4.498467 17 C 3.554207 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443555 5.892077 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860581 5.836916 20 C 4.733895 4.810156 2.440669 4.650780 6.150311 21 C 4.799305 2.533271 3.409322 5.987162 5.401160 22 C 3.907438 4.472043 6.144193 4.791362 2.435700 23 C 5.075478 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612279 7.043203 5.291772 3.578521 25 C 5.597456 3.470963 4.016395 6.502305 6.177640 26 C 6.158812 6.676637 8.310784 6.602595 4.722288 27 C 5.217985 5.990166 7.112417 5.282627 4.125630 28 C 7.352488 7.846719 9.432076 7.661891 5.971454 29 C 6.581232 7.269510 8.390758 6.553405 5.510041 30 C 7.543391 8.116185 9.476993 7.649440 6.310358 31 C 8.914995 9.452435 10.782005 8.945767 7.717238 32 H 1.096379 2.809302 2.637340 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176813 2.636239 34 H 2.731748 1.090952 2.896847 4.205598 3.037657 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739742 39 H 3.730397 3.896516 2.129708 3.573047 4.903322 40 H 5.176673 5.056831 3.427832 5.653408 6.488455 41 H 5.612639 5.724445 3.426226 5.347134 7.002658 42 H 4.941214 2.867765 3.712228 6.209786 5.539167 43 H 4.943453 5.324436 7.137459 5.843312 3.496614 44 H 6.457745 4.454050 4.810882 7.231134 7.034321 45 H 6.338840 6.761342 8.540902 6.942072 4.844964 46 H 4.567544 5.471497 6.301938 4.475491 3.721918 47 H 8.291874 8.708193 10.399956 8.656252 6.867475 48 H 7.049920 7.769070 8.674546 6.855081 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784562 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123765 2.426547 0.000000 21 C 3.395867 4.142369 6.901443 4.112371 4.757985 22 C 6.637473 7.236830 1.376635 7.997549 8.513650 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777551 1.464053 9.279222 9.145913 25 C 4.555263 4.141205 7.402562 5.147145 4.772815 26 C 9.119375 9.112918 2.504135 10.485824 10.482032 27 C 8.177472 7.608719 2.480616 9.467588 8.970195 28 C 10.328997 10.123769 3.773060 11.685437 11.502517 29 C 9.504394 8.787963 3.757788 10.777396 10.137613 30 C 10.511774 9.987391 4.271285 11.827915 11.355521 31 C 11.860748 11.211999 5.695518 13.161789 12.568881 32 H 2.769801 3.845163 4.308265 3.996910 4.817426 33 H 4.133941 4.468126 3.674707 5.458588 5.720900 34 H 2.955157 4.205162 4.693661 4.242412 5.208820 35 H 4.558667 3.783999 4.074853 5.578109 4.945089 36 H 3.377301 2.952940 5.332104 4.160200 3.806467 37 H 4.572873 4.587811 4.289063 5.535650 5.543292 38 H 3.977921 2.869581 4.925988 5.027859 4.181229 39 H 3.351148 1.084854 6.558332 3.869978 2.150147 40 H 2.153824 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303265 4.634472 7.132641 3.951456 5.137385 43 H 7.549011 8.268456 2.220627 8.900424 9.533497 44 H 5.435695 4.670059 8.140786 5.901950 5.185262 45 H 9.208057 9.472200 2.734129 10.582419 10.820460 46 H 7.442719 6.680480 2.669893 8.682173 8.022870 47 H 11.245543 11.139759 4.649465 12.613173 12.519470 48 H 9.872266 8.904764 4.627747 11.087070 10.215585 21 22 23 24 25 21 C 0.000000 22 C 6.811103 0.000000 23 C 4.722870 8.821896 0.000000 24 C 7.996778 2.533622 9.796993 0.000000 25 C 2.085474 7.657779 5.221336 8.220969 0.000000 26 C 8.975486 3.014771 11.080917 1.403953 9.264534 27 C 8.321539 3.777363 9.792280 1.403565 8.229491 28 C 10.092220 4.397544 12.196664 2.425998 10.185464 29 C 9.513384 4.954632 11.033943 2.425622 9.250077 30 C 10.345823 5.213842 12.184909 2.807356 10.186936 31 C 11.616274 6.613816 13.459098 4.231600 11.321732 32 H 4.772643 4.222299 4.852611 5.680371 5.927179 33 H 3.264011 3.769292 6.109435 4.736192 3.892636 34 H 2.652282 4.406685 5.197037 5.998944 4.134156 35 H 6.309799 4.890731 5.710081 4.854157 6.499099 36 H 5.958634 5.810163 4.312572 6.358183 6.442498 37 H 6.869784 4.717846 5.938926 5.299188 7.528154 38 H 3.745074 5.584295 5.076466 5.663491 3.233277 39 H 4.629566 7.201732 3.375180 7.383947 4.209395 40 H 4.574237 8.514415 2.162356 10.004797 5.852246 41 H 5.586786 9.381020 2.143888 9.809198 5.274919 42 H 1.081554 6.846024 4.821667 8.337678 3.146735 43 H 7.523378 1.080755 9.788468 2.939535 8.433291 44 H 3.129727 8.504563 5.764400 8.833675 1.080923 45 H 9.005014 2.708028 11.298373 2.163430 9.504576 46 H 7.782761 4.046318 8.907662 2.146451 7.601037 47 H 10.900590 5.056251 13.175969 3.410023 11.046196 48 H 9.934462 5.899853 11.211956 3.409771 9.474780 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512743 8.389324 33 H 5.735349 5.166381 6.872734 6.404062 7.171919 34 H 6.956580 6.575478 8.215447 7.894663 8.640309 35 H 6.226721 4.586530 7.153574 5.775486 6.968959 36 H 7.682810 6.278815 8.727843 7.515738 8.663369 37 H 6.519634 5.389824 7.583613 6.632977 7.641421 38 H 6.927845 5.446740 7.823046 6.541520 7.662191 39 H 8.748700 7.039745 9.653299 8.129164 9.385669 40 H 11.154116 10.297142 12.400799 11.633085 12.630126 41 H 11.172548 9.499907 12.119434 10.590054 11.862576 42 H 9.256850 8.806842 10.449853 10.052405 10.822180 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877917 8.708839 10.700173 9.626714 10.592056 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496295 3.322720 0.000000 34 H 10.015303 2.573378 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705938 0.000000 36 H 9.932641 2.501376 4.733329 4.522685 1.773713 37 H 8.933014 2.490406 4.906461 4.844689 1.770885 38 H 8.846696 4.030152 2.546842 3.489039 3.451412 39 H 10.543551 4.291760 4.499010 4.655551 3.447617 40 H 13.989545 4.534225 6.139616 4.712631 6.464806 41 H 13.013342 5.791104 6.570404 6.212675 5.494455 42 H 12.137112 4.677305 3.659669 2.547463 6.692966 43 H 6.614332 5.159861 4.579376 5.161720 5.956007 44 H 11.643560 6.868877 4.780345 5.186066 7.113409 45 H 4.581467 6.831857 5.836674 6.879800 6.724149 46 H 4.597562 5.566275 4.771428 6.149452 3.667672 47 H 2.672229 8.948435 7.712736 9.011772 8.193168 48 H 2.672943 8.043782 6.960583 8.488088 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083326 4.625390 2.398788 0.000000 40 H 4.981854 6.206340 6.002940 4.952652 0.000000 41 H 4.464243 6.232585 4.736018 2.502791 4.298688 42 H 6.172134 6.983525 4.554548 5.284776 4.175694 43 H 6.857747 5.700977 6.556983 8.253640 9.350876 44 H 7.131934 8.289311 3.756048 4.579038 6.635389 45 H 8.023998 6.801497 7.374100 9.220028 11.163680 46 H 5.405974 4.698910 4.639171 6.058602 9.561184 47 H 9.732454 8.534014 8.815032 10.695678 13.291427 48 H 7.733717 6.990713 6.712422 8.144530 11.997706 41 42 43 44 45 41 H 0.000000 42 H 6.054768 0.000000 43 H 10.419954 7.491925 0.000000 44 H 5.486367 4.162769 9.282235 0.000000 45 H 11.585196 9.171547 2.222066 10.192526 0.000000 46 H 8.503495 8.320236 4.795484 8.055597 4.295547 47 H 13.159176 11.216395 4.678928 11.566471 2.457333 48 H 10.562771 10.552446 6.336886 9.750828 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933911 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925866382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2446 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 1460 486. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000943 -0.000004739 -0.000002184 2 9 -0.000000610 -0.000003315 -0.000002699 3 9 0.000000388 0.000002470 -0.000004159 4 8 0.000000406 0.000002137 0.000000646 5 7 -0.000000400 -0.000001720 0.000003199 6 7 -0.000000126 -0.000000423 -0.000001053 7 7 0.000000047 0.000000488 0.000004378 8 7 -0.000000217 -0.000001768 0.000004948 9 7 0.000000570 0.000003262 0.000004633 10 6 -0.000000053 0.000000083 -0.000000669 11 6 -0.000000039 -0.000000496 -0.000002848 12 6 -0.000000371 -0.000002080 0.000001189 13 6 0.000000079 0.000000846 -0.000002013 14 6 0.000000374 0.000001740 -0.000004454 15 6 -0.000000327 -0.000001549 -0.000001991 16 6 0.000000309 -0.000000811 -0.000002902 17 6 0.000000531 0.000003040 -0.000001229 18 6 -0.000000341 -0.000001835 -0.000000414 19 6 -0.000000320 -0.000000526 -0.000003338 20 6 0.000001156 0.000003786 -0.000002147 21 6 -0.000000767 -0.000002584 0.000003246 22 6 -0.000000864 -0.000004266 -0.000000848 23 6 0.000000568 0.000002082 -0.000003789 24 6 -0.000000125 -0.000000798 0.000000717 25 6 -0.000000151 0.000000285 0.000005636 26 6 -0.000000440 -0.000002193 0.000001282 27 6 0.000000294 0.000001693 0.000001043 28 6 -0.000000317 -0.000001175 0.000002296 29 6 0.000000584 0.000002756 0.000002086 30 6 0.000000241 0.000001322 0.000002763 31 6 0.000000528 0.000002417 0.000003711 32 1 -0.000000335 -0.000001885 -0.000003905 33 1 -0.000000462 -0.000002129 0.000002166 34 1 -0.000000773 -0.000003706 0.000000283 35 1 0.000000661 0.000003076 -0.000003360 36 1 0.000000617 0.000002486 -0.000005063 37 1 0.000000330 0.000001221 -0.000006043 38 1 0.000000456 0.000002226 0.000002218 39 1 0.000000816 0.000004430 -0.000000442 40 1 -0.000000399 -0.000001844 -0.000004317 41 1 0.000001136 0.000005538 -0.000002008 42 1 -0.000000893 -0.000004360 0.000002234 43 1 -0.000001160 -0.000005789 -0.000000548 44 1 0.000000254 0.000001546 0.000007000 45 1 -0.000000880 -0.000004166 0.000000982 46 1 0.000000551 0.000002820 0.000000592 47 1 -0.000000508 -0.000002305 0.000002780 48 1 0.000000927 0.000004712 0.000002392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007000 RMS 0.000002396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000058 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 84 DE= -2.23D-11 DEPred=-1.08D-12 R= 2.07D+01 Trust test= 2.07D+01 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00280 0.00486 0.00517 Eigenvalues --- 0.00692 0.00993 0.01313 0.01511 0.01564 Eigenvalues --- 0.01578 0.01804 0.01885 0.02031 0.02042 Eigenvalues --- 0.02116 0.02124 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02251 0.02259 0.02268 0.02287 0.02335 Eigenvalues --- 0.02379 0.02460 0.03101 0.03352 0.03949 Eigenvalues --- 0.04826 0.05001 0.05299 0.05508 0.05636 Eigenvalues --- 0.05683 0.05826 0.06000 0.06366 0.06600 Eigenvalues --- 0.07275 0.08343 0.08404 0.09408 0.11994 Eigenvalues --- 0.14555 0.15733 0.15845 0.15959 0.15999 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16026 0.16100 0.16142 0.16402 0.17249 Eigenvalues --- 0.18189 0.19140 0.20150 0.21046 0.22021 Eigenvalues --- 0.22433 0.22915 0.23447 0.23846 0.24106 Eigenvalues --- 0.24299 0.24559 0.24746 0.24964 0.24972 Eigenvalues --- 0.25150 0.25787 0.26111 0.26846 0.26899 Eigenvalues --- 0.27883 0.28319 0.29866 0.31606 0.32292 Eigenvalues --- 0.33019 0.33505 0.33747 0.34062 0.34436 Eigenvalues --- 0.34452 0.34525 0.34576 0.34914 0.35362 Eigenvalues --- 0.35374 0.35468 0.35487 0.35549 0.35589 Eigenvalues --- 0.35691 0.35876 0.36007 0.36487 0.36618 Eigenvalues --- 0.37872 0.40967 0.41493 0.42256 0.42342 Eigenvalues --- 0.43372 0.43456 0.45029 0.45535 0.46066 Eigenvalues --- 0.46498 0.46731 0.47069 0.47360 0.47454 Eigenvalues --- 0.48035 0.49201 0.50768 0.51181 0.51434 Eigenvalues --- 0.52459 0.53043 0.54426 0.55609 0.59726 Eigenvalues --- 0.63269 0.63990 1.22711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.96709366D-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= 1.01296072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 -0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 0.00000 0.00000 0.00000 0.00000 1.86573 A3 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A4 1.91125 -0.00000 0.00000 -0.00000 -0.00000 1.91125 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95266 0.00000 0.00000 0.00000 0.00000 1.95266 A7 1.77915 -0.00000 0.00000 0.00000 0.00000 1.77915 A8 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A9 1.86424 -0.00000 0.00000 -0.00000 -0.00000 1.86424 A10 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A11 1.93393 0.00000 0.00000 0.00000 0.00000 1.93393 A12 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91332 -0.00000 0.00000 0.00000 0.00000 1.91332 A14 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A15 1.93646 -0.00000 0.00000 -0.00000 -0.00000 1.93646 A16 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A17 1.84973 0.00000 0.00000 0.00000 0.00000 1.84973 A18 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A19 1.90995 0.00000 0.00000 0.00000 0.00000 1.90995 A20 1.87927 0.00000 0.00000 0.00000 0.00000 1.87927 A21 1.93353 0.00000 0.00000 0.00000 0.00000 1.93353 A22 1.90104 -0.00000 0.00000 -0.00000 -0.00000 1.90104 A23 1.87626 -0.00000 0.00000 -0.00000 -0.00000 1.87626 A24 1.89497 -0.00000 0.00000 -0.00000 -0.00000 1.89497 A25 1.95703 -0.00000 0.00000 0.00000 0.00000 1.95703 A26 1.90013 0.00000 0.00000 -0.00000 -0.00000 1.90013 A27 2.14224 -0.00000 0.00000 -0.00000 -0.00000 2.14224 A28 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A29 2.02935 0.00000 0.00000 0.00000 0.00000 2.02935 A30 1.92286 0.00000 0.00000 -0.00000 -0.00000 1.92286 A31 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A32 1.92802 0.00000 0.00000 -0.00000 -0.00000 1.92802 A33 1.89578 -0.00000 0.00000 0.00000 0.00000 1.89578 A34 1.89241 -0.00000 0.00000 -0.00000 -0.00000 1.89241 A35 1.89107 -0.00000 0.00000 -0.00000 -0.00000 1.89107 A36 1.98665 -0.00000 0.00000 -0.00000 -0.00000 1.98665 A37 2.11174 0.00000 0.00000 0.00000 0.00000 2.11174 A38 2.18477 -0.00000 0.00000 -0.00000 -0.00000 2.18477 A39 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A40 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A41 2.16077 -0.00000 0.00000 -0.00000 -0.00000 2.16077 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 A44 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A47 2.20260 0.00000 0.00000 0.00000 0.00000 2.20260 A48 2.04606 -0.00000 0.00000 -0.00000 -0.00000 2.04606 A49 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A53 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A54 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A55 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A56 2.21480 0.00000 0.00000 0.00000 0.00000 2.21480 A57 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A58 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A59 2.24950 0.00000 0.00000 -0.00000 -0.00000 2.24950 A60 2.06875 -0.00000 0.00000 -0.00000 -0.00000 2.06875 A61 2.08509 0.00000 0.00000 0.00000 0.00000 2.08509 A62 2.12935 -0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A64 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A65 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A66 2.01711 -0.00000 0.00000 -0.00000 -0.00000 2.01711 A67 2.11502 -0.00000 0.00000 -0.00000 -0.00000 2.11502 A68 2.15101 0.00000 0.00000 0.00000 0.00000 2.15101 A69 2.11165 0.00000 0.00000 -0.00000 -0.00000 2.11165 A70 2.09655 -0.00000 0.00000 -0.00000 -0.00000 2.09655 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.11008 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A73 2.07127 0.00000 0.00000 -0.00000 -0.00000 2.07127 A74 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A75 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A76 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A77 2.08829 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.234730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749513 -1.472898 2.591665 2 9 0 -3.556754 -1.012210 1.734253 3 9 0 -6.955566 -0.992645 -1.493801 4 8 0 -0.810245 0.377283 -1.214065 5 7 0 -2.235621 1.998447 0.849180 6 7 0 1.595688 -1.030317 0.201466 7 7 0 -2.017949 2.782756 -0.241230 8 7 0 -3.912013 3.418887 0.836700 9 7 0 8.778248 0.623467 -1.724936 10 6 0 -1.520870 -0.153327 -0.117483 11 6 0 -0.845206 -1.510788 0.243365 12 6 0 -1.409801 0.829736 1.070459 13 6 0 -2.986927 -0.390482 -0.483530 14 6 0 -0.756612 -2.417715 -0.979191 15 6 0 0.511450 -1.321221 0.856839 16 6 0 -3.938724 -0.807458 0.446720 17 6 0 -3.444477 -0.186693 -1.787141 18 6 0 2.682266 -0.902062 1.038022 19 6 0 -5.273558 -1.016220 0.142526 20 6 0 -4.773419 -0.384852 -2.146441 21 6 0 -3.372121 2.383635 1.460538 22 6 0 2.406595 -1.104597 2.371479 23 6 0 -5.667464 -0.797249 -1.169845 24 6 0 3.989623 -0.576474 0.465083 25 6 0 -3.052093 3.614794 -0.192046 26 6 0 5.137299 -0.464389 1.265933 27 6 0 4.112197 -0.369041 -0.917647 28 6 0 6.366366 -0.156425 0.710282 29 6 0 5.337373 -0.060805 -1.484609 30 6 0 6.477967 0.048460 -0.674590 31 6 0 7.741154 0.364458 -1.251629 32 1 0 -1.489421 -1.977497 0.997828 33 1 0 -0.366616 1.145279 1.165277 34 1 0 -1.728068 0.376280 2.010278 35 1 0 -0.107646 -1.970310 -1.733198 36 1 0 -1.745554 -2.573577 -1.417947 37 1 0 -0.345412 -3.391304 -0.703500 38 1 0 -1.053965 1.317884 -1.280978 39 1 0 -2.721837 0.130886 -2.531347 40 1 0 -5.976836 -1.334805 0.901654 41 1 0 -5.117809 -0.224570 -3.161371 42 1 0 -3.750060 1.889224 2.345116 43 1 0 3.078934 -1.066115 3.216766 44 1 0 -3.177400 4.395987 -0.928544 45 1 0 5.071039 -0.621844 2.338291 46 1 0 3.225984 -0.453636 -1.537170 47 1 0 7.247358 -0.072887 1.337908 48 1 0 5.422589 0.097770 -2.554610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414897 0.000000 3 F 8.734409 4.687498 0.000000 4 O 4.509944 4.262227 6.302374 0.000000 5 N 4.898726 3.404820 6.059214 2.986110 0.000000 6 N 2.573896 5.375632 8.717757 3.126273 4.926650 7 N 5.813323 4.546671 6.340555 2.862037 1.360704 8 N 6.981352 4.535023 5.844319 4.803952 2.197292 9 N 9.353522 12.914863 15.818284 9.605248 11.393943 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134297 6.373595 2.385401 3.822956 12 C 3.504116 2.905649 6.375893 2.404835 1.448043 13 C 4.958772 2.372721 4.139245 2.420968 2.836822 14 C 3.988998 4.144757 6.381432 2.805362 5.003288 15 C 1.757641 4.173203 7.835164 2.986710 4.308904 16 C 5.198381 1.358515 3.591831 3.734863 3.306908 17 C 6.198210 3.618604 3.614326 2.754208 3.631303 18 C 2.544640 6.278713 9.965246 4.348132 5.712637 19 C 6.517992 2.341160 2.346757 4.868609 4.337816 20 C 7.357735 4.115050 2.357353 4.142091 4.592851 21 C 5.756749 3.411858 5.741817 4.212144 1.346759 22 C 1.711739 5.998010 10.129313 5.039857 5.787612 23 C 7.468805 3.596539 1.342510 4.997404 4.865175 24 C 3.977970 7.664755 11.126886 5.173774 6.747697 25 C 6.934397 5.037308 6.177391 4.068400 2.088865 26 C 4.693328 8.723875 12.415014 6.498623 7.784549 27 C 4.984116 8.139965 11.100279 4.987514 7.001533 28 C 6.068092 10.012451 13.528899 7.449276 8.868875 29 C 6.297498 9.506404 12.328209 6.169143 8.187633 30 C 6.767432 10.374158 13.498696 7.315545 9.058198 31 C 8.187175 11.766623 14.761231 8.551491 10.325665 32 H 2.794237 2.397491 6.087437 3.301325 4.048092 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145771 2.312615 6.440439 3.352430 2.058442 35 H 4.436956 4.983725 6.921498 2.504863 5.191145 36 H 4.849107 3.956598 5.445119 3.102248 5.126737 37 H 3.967021 4.681393 7.076176 3.831318 5.918879 38 H 5.102780 4.559047 6.341351 0.973965 2.529239 39 H 6.392780 4.494340 4.501475 2.334550 3.892577 40 H 6.936784 2.579552 2.610209 5.839621 5.010990 41 H 8.311511 5.198500 2.597706 4.765431 5.416026 42 H 5.622349 2.971337 5.772150 4.857597 2.131497 43 H 2.445901 6.799493 11.085397 6.069711 6.575827 44 H 7.890268 6.040115 6.605407 4.672785 3.129768 45 H 4.411811 8.657716 12.627812 6.943126 7.903838 46 H 4.921289 7.551142 10.195899 4.133518 6.444882 47 H 6.764165 10.852108 14.511635 8.464053 9.718856 48 H 7.126625 10.012741 12.471288 6.381490 8.593401 6 7 8 9 10 6 N 0.000000 7 N 5.271990 0.000000 8 N 7.108707 2.270258 0.000000 9 N 7.618083 11.109536 13.244586 0.000000 10 C 3.253271 2.980434 4.403265 10.452709 0.000000 11 C 2.488085 4.477128 5.836013 10.051871 1.558663 12 C 3.639768 2.429950 3.608242 10.566604 1.545948 13 C 4.677495 3.326720 4.136434 11.873858 1.529560 14 C 2.975254 5.401893 6.878948 10.035860 2.540488 15 C 1.299888 4.944314 6.483522 8.876222 2.538425 16 C 5.544324 4.129441 4.244383 12.980177 2.567534 17 C 5.483568 3.639017 4.483675 12.249703 2.547378 18 C 1.377290 6.107896 7.886421 6.864559 4.422911 19 C 6.869514 5.017816 4.691040 14.269872 3.859386 20 C 6.818711 4.610442 4.910150 13.595663 3.840489 21 C 6.157878 2.211129 1.323783 12.683726 3.514749 22 C 2.317768 6.443164 7.921001 7.769477 4.746033 23 C 7.395146 5.195933 4.988350 14.526016 4.326239 24 C 2.450795 6.919121 8.862103 5.400645 5.557335 25 C 6.582840 1.328216 1.355050 12.298566 4.068039 26 C 3.741173 8.000817 9.856679 4.835828 6.807482 27 C 2.832405 6.926042 9.045113 4.838266 5.693701 28 C 4.876674 8.935374 10.883194 3.515067 7.930554 29 C 4.216990 7.983269 10.151249 3.516476 6.993789 30 C 5.076207 8.935590 11.027033 2.593290 8.020753 31 C 6.467120 10.104908 12.226486 1.169046 9.345559 32 H 3.324040 4.947183 5.917422 10.936337 2.138342 33 H 3.084281 2.717811 4.224582 9.604902 2.159665 34 H 4.037037 3.308239 3.924839 11.153277 2.202449 35 H 2.743694 5.335434 7.079620 9.256720 2.812323 36 H 4.020951 5.490825 6.759186 11.002988 2.756682 37 H 3.187646 6.413274 7.840380 10.020124 3.494225 38 H 3.838274 2.038674 4.131248 9.866697 1.932921 39 H 5.240008 3.573864 4.855019 11.538842 2.711059 40 H 7.610919 5.825228 5.183175 15.114440 4.721246 41 H 7.551751 5.213479 5.541958 13.995817 4.712569 42 H 6.457243 3.238486 2.154394 13.233516 3.899449 43 H 3.360556 7.262904 8.640214 7.730283 5.754007 44 H 7.314647 2.102199 2.147200 12.561992 4.908989 45 H 4.100114 8.276411 9.963810 5.639505 7.050078 46 H 2.452199 6.297025 8.460655 5.658890 4.963700 47 H 5.843761 9.823151 11.703642 3.494216 8.888557 48 H 4.849093 8.241510 10.472134 3.496450 7.363033 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523971 2.528070 0.000000 14 C 1.524797 3.895338 3.054448 0.000000 15 C 1.500933 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840831 4.498466 17 C 3.554207 3.652247 1.396526 3.585367 4.891538 18 C 3.666754 4.443556 5.892077 4.265235 2.218324 19 C 4.457025 4.381465 2.451975 4.860580 5.836916 20 C 4.733895 4.810155 2.440668 4.650779 6.150310 21 C 4.799307 2.533272 3.409326 5.987163 5.401161 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174816 6.523877 24 C 4.929267 5.612280 7.043203 5.291772 3.578521 25 C 5.597457 3.470963 4.016397 6.502307 6.177640 26 C 6.158812 6.676638 8.310784 6.602595 4.722288 27 C 5.217985 5.990166 7.112416 5.282627 4.125630 28 C 7.352488 7.846720 9.432075 7.661891 5.971454 29 C 6.581232 7.269511 8.390757 6.553406 5.510041 30 C 7.543391 8.116186 9.476992 7.649440 6.310358 31 C 8.914995 9.452436 10.782005 8.945767 7.717238 32 H 1.096379 2.809302 2.637340 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176813 2.636239 34 H 2.731749 1.090952 2.896847 4.205598 3.037659 35 H 2.159156 4.170894 3.513941 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440510 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700145 3.759547 3.739741 39 H 3.730397 3.896516 2.129707 3.573047 4.903322 40 H 5.176673 5.056832 3.427833 5.653406 6.488455 41 H 5.612639 5.724445 3.426225 5.347133 7.002657 42 H 4.941216 2.867765 3.712232 6.209788 5.539169 43 H 4.943453 5.324437 7.137460 5.843312 3.496615 44 H 6.457746 4.454050 4.810884 7.231135 7.034321 45 H 6.338840 6.761344 8.540902 6.942072 4.844964 46 H 4.567544 5.471496 6.301936 4.475491 3.721918 47 H 8.291874 8.708195 10.399955 8.656252 6.867475 48 H 7.049920 7.769070 8.674544 6.855081 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784561 0.000000 19 C 1.384882 2.785188 8.006877 0.000000 20 C 2.756773 1.390846 8.123764 2.426547 0.000000 21 C 3.395872 4.142371 6.901444 4.112376 4.757988 22 C 6.637474 7.236830 1.376635 7.997550 8.513650 23 C 2.366839 2.386526 8.637340 1.387598 1.386768 24 C 7.931733 7.777550 1.464053 9.279222 9.145911 25 C 4.555267 4.141207 7.402562 5.147149 4.772818 26 C 9.119375 9.112917 2.504135 10.485825 10.482031 27 C 8.177471 7.608717 2.480616 9.467587 8.970192 28 C 10.328997 10.123768 3.773060 11.685437 11.502515 29 C 9.504393 8.787960 3.757789 10.777395 10.137610 30 C 10.511773 9.987390 4.271285 11.827915 11.355518 31 C 11.860747 11.211997 5.695518 13.161789 12.568878 32 H 2.769801 3.845163 4.308265 3.996911 4.817426 33 H 4.133941 4.468126 3.674708 5.458588 5.720900 34 H 2.955157 4.205162 4.693664 4.242412 5.208819 35 H 4.558665 3.783998 4.074853 5.578107 4.945087 36 H 3.377299 2.952940 5.332104 4.160198 3.806466 37 H 4.572872 4.587811 4.289062 5.535649 5.543292 38 H 3.977921 2.869582 4.925986 5.027860 4.181229 39 H 3.351147 1.084853 6.558331 3.869978 2.150146 40 H 2.153825 3.867897 8.670981 1.082761 3.411965 41 H 3.840354 2.165637 8.884541 3.400985 1.083687 42 H 3.303271 4.634475 7.132643 3.951463 5.137389 43 H 7.549012 8.268456 2.220628 8.900426 9.533497 44 H 5.435698 4.670061 8.140785 5.901954 5.185264 45 H 9.208057 9.472199 2.734129 10.582420 10.820460 46 H 7.442718 6.680478 2.669893 8.682171 8.022867 47 H 11.245543 11.139758 4.649465 12.613174 12.519468 48 H 9.872264 8.904762 4.627747 11.087068 10.215582 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722874 8.821897 0.000000 24 C 7.996778 2.533622 9.796993 0.000000 25 C 2.085474 7.657780 5.221339 8.220968 0.000000 26 C 8.975486 3.014771 11.080917 1.403953 9.264534 27 C 8.321539 3.777363 9.792279 1.403565 8.229489 28 C 10.092221 4.397544 12.196663 2.425998 10.185463 29 C 9.513383 4.954632 11.033941 2.425622 9.250074 30 C 10.345823 5.213842 12.184908 2.807356 10.186934 31 C 11.616274 6.613816 13.459097 4.231600 11.321730 32 H 4.772645 4.222299 4.852611 5.680371 5.927181 33 H 3.264011 3.769292 6.109436 4.736193 3.892636 34 H 2.652282 4.406688 5.197037 5.998946 4.134156 35 H 6.309801 4.890731 5.710079 4.854157 6.499100 36 H 5.958636 5.810163 4.312571 6.358183 6.442500 37 H 6.869786 4.717846 5.938925 5.299187 7.528155 38 H 3.745074 5.584294 5.076467 5.663489 3.233277 39 H 4.629567 7.201732 3.375180 7.383946 4.209396 40 H 4.574242 8.514417 2.162357 10.004798 5.852251 41 H 5.586788 9.381020 2.143888 9.809196 5.274921 42 H 1.081554 6.846026 4.821673 8.337679 3.146735 43 H 7.523379 1.080755 9.788469 2.939535 8.433292 44 H 3.129727 8.504562 5.764403 8.833673 1.080923 45 H 9.005016 2.708027 11.298373 2.163429 9.504577 46 H 7.782760 4.046318 8.907660 2.146452 7.601034 47 H 10.900590 5.056251 13.175968 3.410023 11.046195 48 H 9.934461 5.899853 11.211953 3.409771 9.474777 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512743 8.389324 33 H 5.735351 5.166382 6.872736 6.404063 7.171920 34 H 6.956582 6.575480 8.215450 7.894664 8.640311 35 H 6.226720 4.586530 7.153573 5.775486 6.968958 36 H 7.682810 6.278815 8.727842 7.515738 8.663369 37 H 6.519634 5.389824 7.583613 6.632978 7.641420 38 H 6.927843 5.446738 7.823044 6.541517 7.662189 39 H 8.748698 7.039742 9.653297 8.129161 9.385666 40 H 11.154117 10.297142 12.400800 11.633084 12.630126 41 H 11.172546 9.499904 12.119431 10.590051 11.862573 42 H 9.256851 8.806842 10.449854 10.052405 10.822180 43 H 2.899084 4.318208 4.232872 5.311697 5.285674 44 H 9.877915 8.708836 10.700172 9.626710 10.592053 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401697 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496296 3.322719 0.000000 34 H 10.015305 2.573378 1.777339 0.000000 35 H 8.202848 3.060696 4.263229 4.705939 0.000000 36 H 9.932641 2.501376 4.733329 4.522685 1.773713 37 H 8.933014 2.490406 4.906461 4.844689 1.770885 38 H 8.846694 4.030152 2.546842 3.489039 3.451412 39 H 10.543548 4.291761 4.499010 4.655550 3.447616 40 H 13.989545 4.534225 6.139616 4.712631 6.464805 41 H 13.013339 5.791105 6.570404 6.212674 5.494453 42 H 12.137112 4.677308 3.659668 2.547464 6.692968 43 H 6.614332 5.159862 4.579376 5.161723 5.956007 44 H 11.643557 6.868878 4.780345 5.186066 7.113409 45 H 4.581467 6.831857 5.836675 6.879803 6.724148 46 H 4.597562 5.566275 4.771428 6.149453 3.667672 47 H 2.672229 8.948435 7.712738 9.011775 8.193167 48 H 2.672943 8.043782 6.960584 8.488089 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771866 0.000000 38 H 3.954810 4.797080 0.000000 39 H 3.083327 4.625391 2.398788 0.000000 40 H 4.981851 6.206339 6.002941 4.952652 0.000000 41 H 4.464243 6.232584 4.736019 2.502791 4.298688 42 H 6.172137 6.983528 4.554549 5.284778 4.175701 43 H 6.857747 5.700977 6.556982 8.253640 9.350878 44 H 7.131936 8.289312 3.756048 4.579039 6.635394 45 H 8.023997 6.801496 7.374098 9.220027 11.163681 46 H 5.405974 4.698911 4.639168 6.058599 9.561183 47 H 9.732453 8.534013 8.815031 10.695677 13.291428 48 H 7.733717 6.990714 6.712419 8.144527 11.997705 41 42 43 44 45 41 H 0.000000 42 H 6.054771 0.000000 43 H 10.419954 7.491927 0.000000 44 H 5.486369 4.162769 9.282235 0.000000 45 H 11.585195 9.171548 2.222066 10.192526 0.000000 46 H 8.503492 8.320236 4.795484 8.055593 4.295547 47 H 13.159174 11.216397 4.678928 11.566469 2.457333 48 H 10.562767 10.552446 6.336886 9.750823 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933908 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2923844458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1334 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1603 1001. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 3 cycles NFock= 3 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 -0.000000939 -0.000004693 -0.000002129 2 9 -0.000000667 -0.000003216 -0.000003116 3 9 0.000000712 0.000002535 -0.000004144 4 8 0.000000440 0.000002165 0.000000544 5 7 -0.000000422 -0.000001536 0.000002870 6 7 0.000000035 -0.000000323 -0.000001040 7 7 -0.000000002 0.000000227 0.000004612 8 7 -0.000000603 -0.000001546 0.000004998 9 7 0.000000695 0.000003296 0.000004572 10 6 0.000000128 0.000000185 -0.000000542 11 6 -0.000000102 -0.000000507 -0.000002828 12 6 -0.000000478 -0.000001920 0.000001214 13 6 0.000000263 0.000000696 -0.000001221 14 6 0.000000431 0.000001692 -0.000004411 15 6 -0.000000250 -0.000001593 -0.000001948 16 6 -0.000000582 -0.000001043 -0.000002589 17 6 0.000000766 0.000003179 -0.000001519 18 6 -0.000000424 -0.000001879 -0.000000407 19 6 0.000000155 -0.000000332 -0.000003753 20 6 0.000000436 0.000003672 -0.000002313 21 6 -0.000000403 -0.000002931 0.000003303 22 6 -0.000000859 -0.000004281 -0.000000933 23 6 0.000000413 0.000001844 -0.000002921 24 6 -0.000000204 -0.000000795 0.000000614 25 6 0.000000160 0.000000185 0.000005578 26 6 -0.000000484 -0.000002226 0.000001291 27 6 0.000000381 0.000001729 0.000001098 28 6 -0.000000236 -0.000001180 0.000002214 29 6 0.000000587 0.000002777 0.000002163 30 6 0.000000313 0.000001347 0.000002637 31 6 0.000000184 0.000002333 0.000003879 32 1 -0.000000348 -0.000001889 -0.000003906 33 1 -0.000000489 -0.000002186 0.000002147 34 1 -0.000000758 -0.000003720 0.000000234 35 1 0.000000694 0.000003110 -0.000003401 36 1 0.000000525 0.000002478 -0.000005102 37 1 0.000000325 0.000001227 -0.000006040 38 1 0.000000426 0.000002264 0.000002203 39 1 0.000001053 0.000004531 -0.000000681 40 1 -0.000000209 -0.000001760 -0.000004520 41 1 0.000001172 0.000005583 -0.000002170 42 1 -0.000000956 -0.000004370 0.000002255 43 1 -0.000001208 -0.000005790 -0.000000589 44 1 0.000000208 0.000001613 0.000006965 45 1 -0.000000866 -0.000004151 0.000000984 46 1 0.000000590 0.000002806 0.000000613 47 1 -0.000000526 -0.000002296 0.000002787 48 1 0.000000923 0.000004686 0.000002450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006965 RMS 0.000002396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000059 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 85 DE= 2.73D-12 DEPred=-1.23D-12 R=-2.21D+00 Trust test=-2.21D+00 RLast= 6.62D-06 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 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00280 0.00486 0.00516 Eigenvalues --- 0.00691 0.00993 0.01313 0.01510 0.01564 Eigenvalues --- 0.01575 0.01804 0.01885 0.02031 0.02042 Eigenvalues --- 0.02116 0.02124 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02251 0.02259 0.02268 0.02287 0.02337 Eigenvalues --- 0.02379 0.02460 0.03099 0.03352 0.03949 Eigenvalues --- 0.04829 0.05002 0.05298 0.05508 0.05636 Eigenvalues --- 0.05683 0.05826 0.05998 0.06379 0.06602 Eigenvalues --- 0.07279 0.08346 0.08405 0.09404 0.11995 Eigenvalues --- 0.14553 0.15729 0.15846 0.15958 0.15999 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16013 Eigenvalues --- 0.16028 0.16101 0.16142 0.16406 0.17253 Eigenvalues --- 0.18198 0.19145 0.20139 0.21055 0.22022 Eigenvalues --- 0.22435 0.22922 0.23442 0.23844 0.24119 Eigenvalues --- 0.24302 0.24559 0.24745 0.24965 0.24977 Eigenvalues --- 0.25149 0.25791 0.26112 0.26848 0.26905 Eigenvalues --- 0.27884 0.28327 0.29867 0.31610 0.32298 Eigenvalues --- 0.33023 0.33508 0.33748 0.34065 0.34437 Eigenvalues --- 0.34457 0.34526 0.34576 0.34914 0.35365 Eigenvalues --- 0.35375 0.35472 0.35487 0.35549 0.35588 Eigenvalues --- 0.35697 0.35876 0.36007 0.36490 0.36623 Eigenvalues --- 0.37875 0.40970 0.41493 0.42260 0.42343 Eigenvalues --- 0.43385 0.43472 0.45025 0.45530 0.46061 Eigenvalues --- 0.46552 0.46732 0.47072 0.47361 0.47467 Eigenvalues --- 0.48023 0.49209 0.50751 0.51198 0.51444 Eigenvalues --- 0.52466 0.53042 0.54440 0.55546 0.59727 Eigenvalues --- 0.63266 0.63986 1.22709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.97923803D-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= 1.00855621D-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 3.32146 0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 -0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 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=-1.234029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472898 2.591663 2 9 0 -3.556752 -1.012209 1.734253 3 9 0 -6.955567 -0.992645 -1.493796 4 8 0 -0.810247 0.377284 -1.214068 5 7 0 -2.235621 1.998447 0.849179 6 7 0 1.595689 -1.030316 0.201465 7 7 0 -2.017951 2.782756 -0.241231 8 7 0 -3.912015 3.418884 0.836700 9 7 0 8.778250 0.623465 -1.724933 10 6 0 -1.520870 -0.153327 -0.117484 11 6 0 -0.845205 -1.510787 0.243362 12 6 0 -1.409800 0.829737 1.070457 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756611 -2.417713 -0.979194 15 6 0 0.511451 -1.321220 0.856837 16 6 0 -3.938724 -0.807458 0.446722 17 6 0 -3.444479 -0.186692 -1.787141 18 6 0 2.682266 -0.902062 1.038021 19 6 0 -5.273558 -1.016219 0.142529 20 6 0 -4.773422 -0.384852 -2.146438 21 6 0 -3.372122 2.383633 1.460537 22 6 0 2.406595 -1.104598 2.371479 23 6 0 -5.667465 -0.797249 -1.169842 24 6 0 3.989624 -0.576474 0.465083 25 6 0 -3.052095 3.614793 -0.192046 26 6 0 5.137299 -0.464389 1.265935 27 6 0 4.112198 -0.369043 -0.917647 28 6 0 6.366366 -0.156425 0.710284 29 6 0 5.337375 -0.060807 -1.484608 30 6 0 6.477968 0.048458 -0.674588 31 6 0 7.741156 0.364457 -1.251627 32 1 0 -1.489420 -1.977497 0.997826 33 1 0 -0.366615 1.145280 1.165274 34 1 0 -1.728065 0.376281 2.010276 35 1 0 -0.107645 -1.970307 -1.733201 36 1 0 -1.745553 -2.573575 -1.417950 37 1 0 -0.345411 -3.391302 -0.703504 38 1 0 -1.053967 1.317885 -1.280980 39 1 0 -2.721840 0.130886 -2.531348 40 1 0 -5.976834 -1.334804 0.901658 41 1 0 -5.117813 -0.224570 -3.161368 42 1 0 -3.750060 1.889221 2.345115 43 1 0 3.078934 -1.066116 3.216766 44 1 0 -3.177403 4.395986 -0.928545 45 1 0 5.071038 -0.621842 2.338293 46 1 0 3.225986 -0.453638 -1.537171 47 1 0 7.247357 -0.072886 1.337911 48 1 0 5.422592 0.097767 -2.554609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414895 0.000000 3 F 8.734407 4.687497 0.000000 4 O 4.509946 4.262227 6.302374 0.000000 5 N 4.898725 3.404819 6.059212 2.986109 0.000000 6 N 2.573896 5.375631 8.717758 3.126275 4.926650 7 N 5.813323 4.546669 6.340554 2.862037 1.360704 8 N 6.981351 4.535019 5.844314 4.803951 2.197292 9 N 9.353522 12.914862 15.818288 9.605251 11.393945 10 C 3.772981 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373595 2.385401 3.822956 12 C 3.504115 2.905649 6.375892 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836821 14 C 3.988998 4.144759 6.381433 2.805361 5.003288 15 C 1.757641 4.173203 7.835164 2.986712 4.308904 16 C 5.198379 1.358515 3.591831 3.734863 3.306906 17 C 6.198210 3.618604 3.614326 2.754208 3.631302 18 C 2.544640 6.278712 9.965246 4.348135 5.712638 19 C 6.517990 2.341159 2.346757 4.868609 4.337814 20 C 7.357734 4.115049 2.357353 4.142092 4.592850 21 C 5.756747 3.411855 5.741813 4.212143 1.346759 22 C 1.711739 5.998008 10.129312 5.039860 5.787612 23 C 7.468803 3.596538 1.342510 4.997404 4.865173 24 C 3.977970 7.664754 11.126887 5.173777 6.747698 25 C 6.934396 5.037306 6.177388 4.068399 2.088864 26 C 4.693328 8.723873 12.415015 6.498625 7.784549 27 C 4.984116 8.139965 11.100282 4.987518 7.001535 28 C 6.068092 10.012450 13.528900 7.449279 8.868876 29 C 6.297498 9.506405 12.328213 6.169147 8.187635 30 C 6.767432 10.374158 13.498699 7.315548 9.058199 31 C 8.187175 11.766623 14.761234 8.551495 10.325666 32 H 2.794237 2.397492 6.087436 3.301325 4.048092 33 H 3.183580 3.893003 7.419951 2.539271 2.078700 34 H 3.145768 2.312615 6.440439 3.352430 2.058442 35 H 4.436957 4.983726 6.921501 2.504862 5.191144 36 H 4.849107 3.956601 5.445120 3.102247 5.126736 37 H 3.967021 4.681395 7.076177 3.831317 5.918878 38 H 5.102781 4.559046 6.341350 0.973965 2.529239 39 H 6.392781 4.494340 4.501476 2.334550 3.892577 40 H 6.936781 2.579551 2.610208 5.839621 5.010987 41 H 8.311510 5.198500 2.597706 4.765431 5.416025 42 H 5.622346 2.971332 5.772145 4.857596 2.131497 43 H 2.445900 6.799491 11.085396 6.069713 6.575828 44 H 7.890267 6.040113 6.605404 4.672785 3.129768 45 H 4.411811 8.657714 12.627812 6.943128 7.903837 46 H 4.921289 7.551143 10.195903 4.133522 6.444885 47 H 6.764165 10.852106 14.511636 8.464055 9.718856 48 H 7.126625 10.012742 12.471293 6.381494 8.593404 6 7 8 9 10 6 N 0.000000 7 N 5.271991 0.000000 8 N 7.108707 2.270258 0.000000 9 N 7.618083 11.109539 13.244589 0.000000 10 C 3.253271 2.980433 4.403264 10.452710 0.000000 11 C 2.488086 4.477128 5.836011 10.051871 1.558663 12 C 3.639768 2.429950 3.608241 10.566603 1.545948 13 C 4.677496 3.326719 4.136431 11.873860 1.529561 14 C 2.975254 5.401893 6.878947 10.035859 2.540488 15 C 1.299888 4.944314 6.483521 8.876221 2.538425 16 C 5.544325 4.129440 4.244380 12.980178 2.567535 17 C 5.483570 3.639016 4.483672 12.249707 2.547378 18 C 1.377290 6.107897 7.886422 6.864559 4.422912 19 C 6.869514 5.017814 4.691036 14.269873 3.859386 20 C 6.818713 4.610442 4.910147 13.595668 3.840489 21 C 6.157878 2.211129 1.323783 12.683727 3.514748 22 C 2.317768 6.443165 7.921001 7.769477 4.746033 23 C 7.395147 5.195931 4.988346 14.526019 4.326239 24 C 2.450795 6.919123 8.862104 5.400644 5.557336 25 C 6.582840 1.328216 1.355050 12.298571 4.068038 26 C 3.741173 8.000819 9.856680 4.835828 6.807483 27 C 2.832404 6.926045 9.045116 4.838266 5.693702 28 C 4.876674 8.935376 10.883195 3.515066 7.930555 29 C 4.216990 7.983273 10.151253 3.516476 6.993790 30 C 5.076207 8.935593 11.027036 2.593289 8.020754 31 C 6.467119 10.104911 12.226489 1.169046 9.345560 32 H 3.324040 4.947183 5.917420 10.936337 2.138342 33 H 3.084280 2.717811 4.224583 9.604902 2.159665 34 H 4.037035 3.308238 3.924838 11.153275 2.202449 35 H 2.743695 5.335433 7.079619 9.256719 2.812323 36 H 4.020951 5.490824 6.759184 11.002988 2.756682 37 H 3.187646 6.413274 7.840378 10.020122 3.494225 38 H 3.838277 2.038673 4.131247 9.866702 1.932921 39 H 5.240010 3.573864 4.855017 11.538847 2.711059 40 H 7.610919 5.825226 5.183170 15.114440 4.721246 41 H 7.551753 5.213479 5.541955 13.995823 4.712569 42 H 6.457241 3.238486 2.154394 13.233517 3.899447 43 H 3.360556 7.262905 8.640215 7.730283 5.754007 44 H 7.314649 2.102199 2.147201 12.561998 4.908988 45 H 4.100114 8.276412 9.963809 5.639504 7.050077 46 H 2.452199 6.297030 8.460659 5.658890 4.963702 47 H 5.843761 9.823152 11.703643 3.494216 8.888557 48 H 4.849093 8.241514 10.472138 3.496449 7.363035 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840833 4.498466 17 C 3.554207 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443555 5.892078 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860581 5.836916 20 C 4.733895 4.810156 2.440669 4.650780 6.150311 21 C 4.799305 2.533271 3.409323 5.987162 5.401160 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612280 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016395 6.502305 6.177640 26 C 6.158812 6.676637 8.310785 6.602595 4.722288 27 C 5.217985 5.990167 7.112419 5.282627 4.125630 28 C 7.352488 7.846719 9.432076 7.661891 5.971454 29 C 6.581232 7.269511 8.390759 6.553405 5.510041 30 C 7.543391 8.116186 9.476994 7.649440 6.310358 31 C 8.914994 9.452436 10.782006 8.945766 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176812 2.636239 34 H 2.731749 1.090952 2.896847 4.205598 3.037657 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229354 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739742 39 H 3.730397 3.896516 2.129708 3.573047 4.903323 40 H 5.176673 5.056831 3.427832 5.653408 6.488454 41 H 5.612640 5.724445 3.426226 5.347134 7.002658 42 H 4.941214 2.867765 3.712229 6.209786 5.539168 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457745 4.454050 4.810882 7.231133 7.034321 45 H 6.338840 6.761342 8.540902 6.942072 4.844964 46 H 4.567544 5.471498 6.301939 4.475490 3.721918 47 H 8.291873 8.708193 10.399956 8.656252 6.867475 48 H 7.049920 7.769071 8.674547 6.855081 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395868 4.142369 6.901444 4.112372 4.757986 22 C 6.637473 7.236831 1.376635 7.997548 8.513651 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931733 7.777553 1.464053 9.279222 9.145914 25 C 4.555264 4.141205 7.402563 5.147146 4.772816 26 C 9.119375 9.112919 2.504135 10.485824 10.482033 27 C 8.177472 7.608721 2.480616 9.467588 8.970197 28 C 10.328997 10.123770 3.773060 11.685437 11.502518 29 C 9.504395 8.787965 3.757788 10.777397 10.137615 30 C 10.511774 9.987393 4.271285 11.827916 11.355522 31 C 11.860748 11.212000 5.695518 13.161790 12.568882 32 H 2.769801 3.845162 4.308265 3.996910 4.817425 33 H 4.133940 4.468126 3.674708 5.458588 5.720900 34 H 2.955157 4.205162 4.693662 4.242412 5.208819 35 H 4.558667 3.783999 4.074853 5.578109 4.945089 36 H 3.377301 2.952940 5.332104 4.160200 3.806467 37 H 4.572873 4.587811 4.289062 5.535650 5.543292 38 H 3.977921 2.869581 4.925990 5.027859 4.181229 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303266 4.634472 7.132642 3.951458 5.137385 43 H 7.549011 8.268457 2.220627 8.900424 9.533497 44 H 5.435696 4.670059 8.140787 5.901951 5.185262 45 H 9.208056 9.472200 2.734129 10.582418 10.820461 46 H 7.442720 6.680482 2.669893 8.682174 8.022872 47 H 11.245542 11.139760 4.649465 12.613173 12.519471 48 H 9.872267 8.904767 4.627746 11.087071 10.215587 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722871 8.821896 0.000000 24 C 7.996779 2.533622 9.796994 0.000000 25 C 2.085474 7.657780 5.221337 8.220970 0.000000 26 C 8.975486 3.014771 11.080918 1.403953 9.264535 27 C 8.321540 3.777363 9.792281 1.403565 8.229492 28 C 10.092221 4.397543 12.196664 2.425998 10.185465 29 C 9.513385 4.954632 11.033944 2.425622 9.250079 30 C 10.345824 5.213842 12.184911 2.807356 10.186938 31 C 11.616275 6.613815 13.459099 4.231599 11.321734 32 H 4.772644 4.222299 4.852610 5.680370 5.927180 33 H 3.264011 3.769293 6.109435 4.736193 3.892636 34 H 2.652282 4.406686 5.197037 5.998944 4.134156 35 H 6.309799 4.890731 5.710082 4.854157 6.499099 36 H 5.958635 5.810163 4.312572 6.358183 6.442498 37 H 6.869784 4.717846 5.938926 5.299187 7.528154 38 H 3.745074 5.584296 5.076466 5.663493 3.233276 39 H 4.629566 7.201733 3.375180 7.383949 4.209395 40 H 4.574238 8.514414 2.162356 10.004797 5.852248 41 H 5.586786 9.381021 2.143888 9.809200 5.274919 42 H 1.081554 6.846024 4.821668 8.337679 3.146735 43 H 7.523379 1.080755 9.788468 2.939534 8.433293 44 H 3.129727 8.504564 5.764401 8.833677 1.080923 45 H 9.005014 2.708027 11.298372 2.163430 9.504577 46 H 7.782762 4.046318 8.907664 2.146451 7.601039 47 H 10.900590 5.056251 13.175969 3.410023 11.046197 48 H 9.934464 5.899852 11.211958 3.409771 9.474782 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717377 2.451624 2.452201 1.424244 32 H 6.802558 6.134679 8.069223 7.512743 8.389323 33 H 5.735350 5.166382 6.872735 6.404063 7.171920 34 H 6.956580 6.575479 8.215447 7.894663 8.640310 35 H 6.226721 4.586530 7.153574 5.775486 6.968959 36 H 7.682810 6.278815 8.727843 7.515738 8.663369 37 H 6.519634 5.389823 7.583612 6.632976 7.641419 38 H 6.927847 5.446743 7.823048 6.541522 7.662194 39 H 8.748701 7.039747 9.653301 8.129167 9.385671 40 H 11.154116 10.297143 12.400799 11.633085 12.630126 41 H 11.172549 9.499909 12.119435 10.590056 11.862578 42 H 9.256850 8.806843 10.449853 10.052406 10.822180 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877918 8.708841 10.700175 9.626716 10.592058 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496296 3.322720 0.000000 34 H 10.015303 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705938 0.000000 36 H 9.932640 2.501376 4.733329 4.522686 1.773713 37 H 8.933013 2.490406 4.906461 4.844689 1.770885 38 H 8.846698 4.030152 2.546843 3.489040 3.451411 39 H 10.543553 4.291760 4.499010 4.655551 3.447617 40 H 13.989545 4.534224 6.139615 4.712631 6.464807 41 H 13.013345 5.791104 6.570404 6.212674 5.494456 42 H 12.137112 4.677306 3.659668 2.547463 6.692967 43 H 6.614332 5.159861 4.579377 5.161721 5.956007 44 H 11.643562 6.868877 4.780345 5.186066 7.113408 45 H 4.581467 6.831857 5.836674 6.879800 6.724149 46 H 4.597561 5.566274 4.771429 6.149453 3.667671 47 H 2.672229 8.948435 7.712737 9.011772 8.193168 48 H 2.672943 8.043782 6.960584 8.488088 5.961138 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083326 4.625391 2.398788 0.000000 40 H 4.981854 6.206340 6.002940 4.952652 0.000000 41 H 4.464243 6.232585 4.736019 2.502791 4.298688 42 H 6.172135 6.983526 4.554548 5.284777 4.175696 43 H 6.857747 5.700977 6.556985 8.253641 9.350875 44 H 7.131934 8.289311 3.756048 4.579038 6.635391 45 H 8.023998 6.801496 7.374101 9.220029 11.163679 46 H 5.405974 4.698909 4.639173 6.058605 9.561184 47 H 9.732454 8.534013 8.815034 10.695680 13.291426 48 H 7.733717 6.990712 6.712424 8.144532 11.997707 41 42 43 44 45 41 H 0.000000 42 H 6.054768 0.000000 43 H 10.419955 7.491926 0.000000 44 H 5.486368 4.162769 9.282236 0.000000 45 H 11.585197 9.171546 2.222065 10.192527 0.000000 46 H 8.503498 8.320238 4.795484 8.055599 4.295547 47 H 13.159178 11.216395 4.678927 11.566472 2.457333 48 H 10.562774 10.552447 6.336886 9.750830 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933911 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2925011572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 1670. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2619 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2434 667. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000938 -0.000004727 -0.000002156 2 9 -0.000000616 -0.000003252 -0.000002966 3 9 0.000000613 0.000002515 -0.000004163 4 8 0.000000457 0.000002105 0.000000611 5 7 -0.000000339 -0.000001632 0.000002999 6 7 -0.000000059 -0.000000392 -0.000001031 7 7 -0.000000020 0.000000367 0.000004586 8 7 -0.000000409 -0.000001616 0.000004963 9 7 0.000000595 0.000003273 0.000004619 10 6 0.000000064 0.000000152 -0.000000641 11 6 -0.000000071 -0.000000505 -0.000002837 12 6 -0.000000460 -0.000001986 0.000001195 13 6 0.000000194 0.000000737 -0.000001511 14 6 0.000000416 0.000001711 -0.000004433 15 6 -0.000000319 -0.000001566 -0.000002007 16 6 -0.000000252 -0.000000973 -0.000002657 17 6 0.000000659 0.000003128 -0.000001465 18 6 -0.000000375 -0.000001850 -0.000000416 19 6 0.000000032 -0.000000388 -0.000003637 20 6 0.000000751 0.000003731 -0.000002268 21 6 -0.000000578 -0.000002800 0.000003288 22 6 -0.000000861 -0.000004265 -0.000000892 23 6 0.000000371 0.000001922 -0.000003259 24 6 -0.000000182 -0.000000794 0.000000671 25 6 -0.000000017 0.000000264 0.000005538 26 6 -0.000000507 -0.000002225 0.000001302 27 6 0.000000318 0.000001707 0.000001090 28 6 -0.000000282 -0.000001196 0.000002401 29 6 0.000000457 0.000002753 0.000002053 30 6 0.000000205 0.000001320 0.000002715 31 6 0.000000613 0.000002435 0.000003684 32 1 -0.000000340 -0.000001874 -0.000003903 33 1 -0.000000466 -0.000002162 0.000002154 34 1 -0.000000763 -0.000003729 0.000000266 35 1 0.000000677 0.000003095 -0.000003382 36 1 0.000000570 0.000002490 -0.000005081 37 1 0.000000325 0.000001222 -0.000006039 38 1 0.000000431 0.000002261 0.000002220 39 1 0.000000931 0.000004476 -0.000000547 40 1 -0.000000318 -0.000001805 -0.000004415 41 1 0.000001185 0.000005567 -0.000002086 42 1 -0.000000925 -0.000004348 0.000002243 43 1 -0.000001180 -0.000005789 -0.000000561 44 1 0.000000227 0.000001573 0.000006998 45 1 -0.000000859 -0.000004156 0.000000978 46 1 0.000000573 0.000002813 0.000000598 47 1 -0.000000479 -0.000002295 0.000002791 48 1 0.000000947 0.000004708 0.000002388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006998 RMS 0.000002395 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 0.000000020 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 86 DE= -1.73D-11 DEPred=-1.23D-12 R= 1.40D+01 Trust test= 1.40D+01 RLast= 7.33D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00281 0.00486 0.00518 Eigenvalues --- 0.00691 0.00993 0.01313 0.01510 0.01564 Eigenvalues --- 0.01577 0.01804 0.01885 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02251 0.02259 0.02268 0.02287 0.02335 Eigenvalues --- 0.02379 0.02460 0.03101 0.03351 0.03949 Eigenvalues --- 0.04827 0.05002 0.05298 0.05508 0.05636 Eigenvalues --- 0.05683 0.05826 0.05999 0.06373 0.06602 Eigenvalues --- 0.07276 0.08345 0.08405 0.09405 0.11999 Eigenvalues --- 0.14549 0.15727 0.15851 0.15958 0.15999 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16013 Eigenvalues --- 0.16028 0.16101 0.16142 0.16402 0.17254 Eigenvalues --- 0.18193 0.19144 0.20141 0.21055 0.22022 Eigenvalues --- 0.22436 0.22921 0.23441 0.23848 0.24114 Eigenvalues --- 0.24305 0.24560 0.24746 0.24962 0.24987 Eigenvalues --- 0.25152 0.25790 0.26112 0.26851 0.26899 Eigenvalues --- 0.27884 0.28321 0.29868 0.31615 0.32301 Eigenvalues --- 0.33010 0.33510 0.33744 0.34066 0.34436 Eigenvalues --- 0.34462 0.34526 0.34577 0.34914 0.35367 Eigenvalues --- 0.35375 0.35477 0.35488 0.35540 0.35590 Eigenvalues --- 0.35696 0.35875 0.36004 0.36495 0.36616 Eigenvalues --- 0.37877 0.40967 0.41490 0.42273 0.42349 Eigenvalues --- 0.43347 0.43441 0.45043 0.45554 0.46063 Eigenvalues --- 0.46554 0.46730 0.47085 0.47327 0.47471 Eigenvalues --- 0.48015 0.49217 0.50743 0.51199 0.51383 Eigenvalues --- 0.52470 0.53040 0.54414 0.55555 0.59725 Eigenvalues --- 0.63268 0.63983 1.22691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.86749007D-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= 1.01428407D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 -0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 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R35 2.04612 -0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 -0.00000 0.00000 -0.00000 -0.00000 1.86573 A3 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A4 1.91125 -0.00000 0.00000 -0.00000 -0.00000 1.91125 A5 2.26886 0.00000 0.00000 0.00000 0.00000 2.26886 A6 1.95266 0.00000 0.00000 0.00000 0.00000 1.95266 A7 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A8 1.78444 0.00000 0.00000 0.00000 0.00000 1.78444 A9 1.86424 -0.00000 0.00000 -0.00000 -0.00000 1.86424 A10 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A11 1.93393 0.00000 0.00000 0.00000 0.00000 1.93393 A12 1.92279 0.00000 0.00000 -0.00000 -0.00000 1.92279 A13 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A14 1.92981 0.00000 0.00000 -0.00000 -0.00000 1.92981 A15 1.93646 -0.00000 0.00000 -0.00000 -0.00000 1.93646 A16 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A17 1.84973 -0.00000 0.00000 0.00000 0.00000 1.84973 A18 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A19 1.90995 0.00000 0.00000 0.00000 0.00000 1.90995 A20 1.87927 0.00000 0.00000 0.00000 0.00000 1.87927 A21 1.93353 0.00000 0.00000 0.00000 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0.00000 0.00200 D103 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D104 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13944 D105 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D106 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D107 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D108 -3.13974 0.00000 0.00000 -0.00000 -0.00000 -3.13974 D109 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D111 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D112 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D113 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D114 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D119 3.14098 -0.00000 0.00000 -0.00000 -0.00000 3.14098 D120 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D121 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.496153D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472898 2.591665 2 9 0 -3.556753 -1.012210 1.734253 3 9 0 -6.955567 -0.992646 -1.493797 4 8 0 -0.810246 0.377283 -1.214067 5 7 0 -2.235620 1.998448 0.849179 6 7 0 1.595688 -1.030317 0.201466 7 7 0 -2.017948 2.782756 -0.241231 8 7 0 -3.912012 3.418887 0.836698 9 7 0 8.778248 0.623468 -1.724934 10 6 0 -1.520870 -0.153327 -0.117484 11 6 0 -0.845206 -1.510788 0.243364 12 6 0 -1.409800 0.829737 1.070458 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756612 -2.417715 -0.979192 15 6 0 0.511450 -1.321221 0.856838 16 6 0 -3.938724 -0.807459 0.446721 17 6 0 -3.444478 -0.186693 -1.787141 18 6 0 2.682266 -0.902062 1.038022 19 6 0 -5.273558 -1.016221 0.142528 20 6 0 -4.773422 -0.384852 -2.146439 21 6 0 -3.372121 2.383636 1.460536 22 6 0 2.406595 -1.104598 2.371479 23 6 0 -5.667465 -0.797250 -1.169843 24 6 0 3.989624 -0.576474 0.465083 25 6 0 -3.052092 3.614794 -0.192048 26 6 0 5.137300 -0.464392 1.265934 27 6 0 4.112197 -0.369039 -0.917646 28 6 0 6.366366 -0.156427 0.710283 29 6 0 5.337373 -0.060802 -1.484608 30 6 0 6.477967 0.048460 -0.674589 31 6 0 7.741154 0.364459 -1.251628 32 1 0 -1.489421 -1.977498 0.997828 33 1 0 -0.366615 1.145279 1.165276 34 1 0 -1.728067 0.376281 2.010277 35 1 0 -0.107646 -1.970310 -1.733199 36 1 0 -1.745554 -2.573576 -1.417948 37 1 0 -0.345412 -3.391304 -0.703501 38 1 0 -1.053966 1.317884 -1.280979 39 1 0 -2.721839 0.130886 -2.531347 40 1 0 -5.976835 -1.334806 0.901656 41 1 0 -5.117812 -0.224571 -3.161369 42 1 0 -3.750060 1.889224 2.345114 43 1 0 3.078934 -1.066116 3.216766 44 1 0 -3.177399 4.395987 -0.928546 45 1 0 5.071039 -0.621849 2.338292 46 1 0 3.225984 -0.453632 -1.537170 47 1 0 7.247358 -0.072891 1.337909 48 1 0 5.422589 0.097775 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509945 4.262227 6.302374 0.000000 5 N 4.898726 3.404821 6.059214 2.986109 0.000000 6 N 2.573896 5.375631 8.717757 3.126274 4.926649 7 N 5.813323 4.546672 6.340556 2.862037 1.360704 8 N 6.981352 4.535023 5.844318 4.803951 2.197292 9 N 9.353522 12.914862 15.818286 9.605249 11.393942 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134297 6.373595 2.385401 3.822956 12 C 3.504116 2.905649 6.375892 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420968 2.836822 14 C 3.988998 4.144757 6.381432 2.805362 5.003288 15 C 1.757641 4.173203 7.835164 2.986711 4.308904 16 C 5.198380 1.358515 3.591831 3.734863 3.306909 17 C 6.198211 3.618604 3.614326 2.754208 3.631302 18 C 2.544640 6.278712 9.965246 4.348134 5.712637 19 C 6.517991 2.341159 2.346757 4.868609 4.337816 20 C 7.357735 4.115049 2.357353 4.142092 4.592851 21 C 5.756749 3.411859 5.741816 4.212144 1.346759 22 C 1.711739 5.998009 10.129312 5.039859 5.787612 23 C 7.468804 3.596538 1.342510 4.997405 4.865175 24 C 3.977970 7.664754 11.126887 5.173775 6.747697 25 C 6.934397 5.037310 6.177392 4.068400 2.088865 26 C 4.693328 8.723874 12.415015 6.498625 7.784550 27 C 4.984116 8.139965 11.100280 4.987515 7.001532 28 C 6.068092 10.012451 13.528900 7.449278 8.868876 29 C 6.297498 9.506404 12.328211 6.169143 8.187631 30 C 6.767432 10.374158 13.498698 7.315546 9.058197 31 C 8.187175 11.766623 14.761233 8.551493 10.325664 32 H 2.794237 2.397491 6.087436 3.301325 4.048092 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145771 2.312615 6.440438 3.352430 2.058442 35 H 4.436956 4.983725 6.921500 2.504862 5.191145 36 H 4.849107 3.956599 5.445119 3.102247 5.126737 37 H 3.967021 4.681393 7.076177 3.831317 5.918878 38 H 5.102781 4.559047 6.341351 0.973965 2.529239 39 H 6.392781 4.494340 4.501476 2.334551 3.892576 40 H 6.936782 2.579551 2.610208 5.839621 5.010990 41 H 8.311511 5.198500 2.597706 4.765432 5.416026 42 H 5.622349 2.971337 5.772147 4.857596 2.131497 43 H 2.445901 6.799492 11.085396 6.069712 6.575827 44 H 7.890268 6.040117 6.605409 4.672785 3.129768 45 H 4.411811 8.657716 12.627812 6.943128 7.903840 46 H 4.921289 7.551141 10.195900 4.133517 6.444879 47 H 6.764165 10.852107 14.511636 8.464055 9.718857 48 H 7.126625 10.012741 12.471290 6.381490 8.593398 6 7 8 9 10 6 N 0.000000 7 N 5.271990 0.000000 8 N 7.108706 2.270258 0.000000 9 N 7.618083 11.109534 13.244585 0.000000 10 C 3.253271 2.980434 4.403265 10.452709 0.000000 11 C 2.488086 4.477128 5.836012 10.051871 1.558663 12 C 3.639768 2.429950 3.608242 10.566603 1.545948 13 C 4.677496 3.326720 4.136433 11.873859 1.529561 14 C 2.975255 5.401893 6.878948 10.035860 2.540488 15 C 1.299888 4.944314 6.483521 8.876222 2.538425 16 C 5.544325 4.129443 4.244384 12.980178 2.567535 17 C 5.483569 3.639018 4.483673 12.249705 2.547379 18 C 1.377290 6.107896 7.886421 6.864559 4.422911 19 C 6.869514 5.017817 4.691040 14.269872 3.859386 20 C 6.818712 4.610444 4.910149 13.595666 3.840489 21 C 6.157878 2.211129 1.323783 12.683725 3.514749 22 C 2.317767 6.443164 7.921001 7.769477 4.746033 23 C 7.395147 5.195934 4.988349 14.526017 4.326239 24 C 2.450795 6.919120 8.862102 5.400645 5.557335 25 C 6.582839 1.328216 1.355050 12.298565 4.068039 26 C 3.741173 8.000818 9.856680 4.835828 6.807483 27 C 2.832404 6.926040 9.045111 4.838266 5.693701 28 C 4.876674 8.935374 10.883194 3.515067 7.930555 29 C 4.216990 7.983267 10.151247 3.516476 6.993789 30 C 5.076207 8.935589 11.027032 2.593290 8.020753 31 C 6.467120 10.104907 12.226485 1.169046 9.345559 32 H 3.324040 4.947183 5.917422 10.936337 2.138342 33 H 3.084280 2.717811 4.224583 9.604901 2.159665 34 H 4.037036 3.308239 3.924839 11.153276 2.202448 35 H 2.743694 5.335434 7.079620 9.256720 2.812323 36 H 4.020951 5.490824 6.759185 11.002988 2.756682 37 H 3.187647 6.413274 7.840380 10.020124 3.494225 38 H 3.838275 2.038673 4.131247 9.866698 1.932921 39 H 5.240009 3.573865 4.855017 11.538845 2.711059 40 H 7.610919 5.825229 5.183176 15.114440 4.721246 41 H 7.551753 5.213480 5.541956 13.995821 4.712569 42 H 6.457242 3.238486 2.154394 13.233516 3.899448 43 H 3.360556 7.262904 8.640214 7.730283 5.754007 44 H 7.314647 2.102199 2.147201 12.561991 4.908989 45 H 4.100114 8.276413 9.963812 5.639505 7.050079 46 H 2.452199 6.297022 8.460652 5.658890 4.963699 47 H 5.843761 9.823152 11.703644 3.494216 8.888558 48 H 4.849093 8.241507 10.472131 3.496450 7.363032 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840832 4.498466 17 C 3.554208 3.652247 1.396526 3.585368 4.891538 18 C 3.666754 4.443556 5.892078 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860580 5.836916 20 C 4.733896 4.810156 2.440669 4.650780 6.150311 21 C 4.799306 2.533271 3.409325 5.987163 5.401161 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612280 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016398 6.502306 6.177640 26 C 6.158812 6.676638 8.310785 6.602595 4.722288 27 C 5.217985 5.990165 7.112417 5.282628 4.125630 28 C 7.352488 7.846720 9.432076 7.661891 5.971454 29 C 6.581232 7.269509 8.390758 6.553406 5.510041 30 C 7.543391 8.116185 9.476993 7.649440 6.310358 31 C 8.914995 9.452436 10.782005 8.945767 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636239 34 H 2.731749 1.090952 2.896847 4.205598 3.037658 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700145 3.759547 3.739741 39 H 3.730398 3.896516 2.129708 3.573047 4.903323 40 H 5.176672 5.056831 3.427832 5.653407 6.488454 41 H 5.612640 5.724445 3.426226 5.347134 7.002658 42 H 4.941216 2.867765 3.712230 6.209787 5.539169 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810885 7.231134 7.034321 45 H 6.338840 6.761345 8.540903 6.942071 4.844964 46 H 4.567544 5.471494 6.301937 4.475492 3.721918 47 H 8.291873 8.708195 10.399956 8.656252 6.867475 48 H 7.049920 7.769068 8.674545 6.855082 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395871 4.142370 6.901444 4.112376 4.757987 22 C 6.637474 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637340 1.387597 1.386768 24 C 7.931733 7.777552 1.464053 9.279222 9.145913 25 C 4.555268 4.141207 7.402562 5.147150 4.772818 26 C 9.119376 9.112919 2.504135 10.485825 10.482033 27 C 8.177471 7.608719 2.480616 9.467587 8.970195 28 C 10.328998 10.123770 3.773060 11.685437 11.502518 29 C 9.504394 8.787962 3.757788 10.777395 10.137613 30 C 10.511774 9.987392 4.271285 11.827915 11.355521 31 C 11.860748 11.211999 5.695518 13.161789 12.568881 32 H 2.769801 3.845163 4.308265 3.996910 4.817426 33 H 4.133941 4.468126 3.674707 5.458588 5.720900 34 H 2.955156 4.205162 4.693663 4.242411 5.208819 35 H 4.558666 3.783999 4.074853 5.578108 4.945089 36 H 3.377300 2.952940 5.332104 4.160198 3.806467 37 H 4.572872 4.587812 4.289062 5.535649 5.543292 38 H 3.977922 2.869582 4.925988 5.027860 4.181230 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165637 8.884542 3.400985 1.083687 42 H 3.303269 4.634473 7.132642 3.951461 5.137386 43 H 7.549012 8.268457 2.220627 8.900425 9.533498 44 H 5.435699 4.670061 8.140785 5.901955 5.185265 45 H 9.208058 9.472201 2.734129 10.582420 10.820461 46 H 7.442718 6.680479 2.669893 8.682171 8.022869 47 H 11.245543 11.139760 4.649465 12.613174 12.519471 48 H 9.872265 8.904763 4.627747 11.087069 10.215584 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722873 8.821897 0.000000 24 C 7.996778 2.533622 9.796993 0.000000 25 C 2.085474 7.657780 5.221340 8.220967 0.000000 26 C 8.975487 3.014771 11.080918 1.403953 9.264535 27 C 8.321537 3.777363 9.792280 1.403565 8.229486 28 C 10.092221 4.397544 12.196664 2.425998 10.185463 29 C 9.513381 4.954632 11.033942 2.425622 9.250072 30 C 10.345822 5.213842 12.184909 2.807356 10.186933 31 C 11.616272 6.613816 13.459098 4.231600 11.321729 32 H 4.772645 4.222299 4.852611 5.680371 5.927181 33 H 3.264011 3.769292 6.109435 4.736192 3.892636 34 H 2.652282 4.406688 5.197036 5.998946 4.134156 35 H 6.309800 4.890731 5.710081 4.854157 6.499099 36 H 5.958635 5.810163 4.312571 6.358183 6.442499 37 H 6.869785 4.717846 5.938925 5.299188 7.528154 38 H 3.745074 5.584295 5.076467 5.663490 3.233276 39 H 4.629566 7.201733 3.375180 7.383948 4.209395 40 H 4.574242 8.514415 2.162356 10.004797 5.852252 41 H 5.586787 9.381021 2.143888 9.809199 5.274921 42 H 1.081554 6.846026 4.821670 8.337679 3.146735 43 H 7.523379 1.080755 9.788468 2.939534 8.433291 44 H 3.129727 8.504562 5.764405 8.833673 1.080923 45 H 9.005017 2.708027 11.298373 2.163430 9.504579 46 H 7.782757 4.046318 8.907661 2.146451 7.601031 47 H 10.900591 5.056251 13.175969 3.410023 11.046197 48 H 9.934458 5.899852 11.211955 3.409771 9.474773 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735351 5.166380 6.872736 6.404061 7.171919 34 H 6.956582 6.575478 8.215449 7.894663 8.640311 35 H 6.226720 4.586531 7.153573 5.775486 6.968959 36 H 7.682809 6.278816 8.727842 7.515739 8.663369 37 H 6.519633 5.389825 7.583612 6.632979 7.641421 38 H 6.927845 5.446738 7.823046 6.541517 7.662190 39 H 8.748701 7.039744 9.653300 8.129164 9.385669 40 H 11.154116 10.297142 12.400799 11.633084 12.630125 41 H 11.172549 9.499907 12.119434 10.590054 11.862576 42 H 9.256852 8.806840 10.449854 10.052403 10.822179 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877917 8.708834 10.700172 9.626708 10.592053 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392733 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496295 3.322719 0.000000 34 H 10.015304 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705939 0.000000 36 H 9.932641 2.501376 4.733329 4.522685 1.773713 37 H 8.933015 2.490406 4.906461 4.844690 1.770885 38 H 8.846695 4.030152 2.546843 3.489039 3.451411 39 H 10.543551 4.291761 4.499010 4.655550 3.447618 40 H 13.989545 4.534224 6.139616 4.712630 6.464805 41 H 13.013343 5.791105 6.570405 6.212674 5.494455 42 H 12.137111 4.677308 3.659668 2.547464 6.692968 43 H 6.614332 5.159861 4.579376 5.161723 5.956007 44 H 11.643556 6.868879 4.780345 5.186066 7.113409 45 H 4.581467 6.831857 5.836676 6.879804 6.724148 46 H 4.597562 5.566275 4.771425 6.149451 3.667673 47 H 2.672230 8.948435 7.712738 9.011775 8.193167 48 H 2.672943 8.043782 6.960581 8.488087 5.961140 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083327 4.625391 2.398788 0.000000 40 H 4.981852 6.206339 6.002941 4.952652 0.000000 41 H 4.464243 6.232585 4.736019 2.502791 4.298688 42 H 6.172136 6.983528 4.554548 5.284777 4.175699 43 H 6.857747 5.700977 6.556983 8.253641 9.350876 44 H 7.131935 8.289312 3.756048 4.579039 6.635396 45 H 8.023997 6.801495 7.374101 9.220029 11.163680 46 H 5.405975 4.698913 4.639167 6.058601 9.561182 47 H 9.732453 8.534013 8.815033 10.695680 13.291427 48 H 7.733718 6.990715 6.712418 8.144529 11.997705 41 42 43 44 45 41 H 0.000000 42 H 6.054769 0.000000 43 H 10.419955 7.491927 0.000000 44 H 5.486370 4.162770 9.282235 0.000000 45 H 11.585197 9.171550 2.222065 10.192528 0.000000 46 H 8.503495 8.320234 4.795484 8.055590 4.295547 47 H 13.159177 11.216397 4.678927 11.566471 2.457333 48 H 10.562770 10.552443 6.336886 9.750820 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933909 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2923842195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2371 2231. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000921 -0.000004702 -0.000002067 2 9 -0.000000623 -0.000003257 -0.000002872 3 9 0.000000569 0.000002504 -0.000004148 4 8 0.000000384 0.000002197 0.000000602 5 7 -0.000000462 -0.000001459 0.000002851 6 7 0.000000136 -0.000000311 -0.000001038 7 7 -0.000000023 0.000000205 0.000004648 8 7 -0.000000618 -0.000001571 0.000005055 9 7 0.000000639 0.000003281 0.000004600 10 6 0.000000033 0.000000175 -0.000000607 11 6 -0.000000145 -0.000000505 -0.000002889 12 6 -0.000000483 -0.000001903 0.000001214 13 6 0.000000208 0.000000781 -0.000001689 14 6 0.000000402 0.000001706 -0.000004450 15 6 -0.000000284 -0.000001597 -0.000001965 16 6 -0.000000098 -0.000000923 -0.000002696 17 6 0.000000610 0.000003109 -0.000001401 18 6 -0.000000415 -0.000001869 -0.000000406 19 6 -0.000000115 -0.000000432 -0.000003585 20 6 0.000000844 0.000003734 -0.000002200 21 6 -0.000000376 -0.000002982 0.000003315 22 6 -0.000000825 -0.000004265 -0.000000995 23 6 0.000000464 0.000001973 -0.000003416 24 6 -0.000000188 -0.000000803 0.000000713 25 6 0.000000217 0.000000199 0.000005504 26 6 -0.000000611 -0.000002237 0.000001235 27 6 0.000000276 0.000001683 0.000001223 28 6 -0.000000311 -0.000001218 0.000002492 29 6 0.000000396 0.000002754 0.000001982 30 6 0.000000190 0.000001307 0.000002760 31 6 0.000000636 0.000002448 0.000003668 32 1 -0.000000347 -0.000001898 -0.000003883 33 1 -0.000000475 -0.000002179 0.000002156 34 1 -0.000000760 -0.000003725 0.000000257 35 1 0.000000681 0.000003099 -0.000003380 36 1 0.000000573 0.000002487 -0.000005078 37 1 0.000000331 0.000001218 -0.000006030 38 1 0.000000455 0.000002209 0.000002206 39 1 0.000000908 0.000004466 -0.000000527 40 1 -0.000000330 -0.000001814 -0.000004388 41 1 0.000001179 0.000005560 -0.000002062 42 1 -0.000000955 -0.000004348 0.000002241 43 1 -0.000001235 -0.000005797 -0.000000604 44 1 0.000000203 0.000001606 0.000006977 45 1 -0.000000839 -0.000004144 0.000000938 46 1 0.000000602 0.000002817 0.000000591 47 1 -0.000000464 -0.000002288 0.000002777 48 1 0.000000966 0.000004710 0.000002371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006977 RMS 0.000002396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000041 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 87 Trust test= 0.00D+00 RLast= 8.33D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -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= 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00280 0.00486 0.00517 Eigenvalues --- 0.00691 0.00993 0.01313 0.01511 0.01563 Eigenvalues --- 0.01576 0.01804 0.01885 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02251 0.02259 0.02268 0.02287 0.02336 Eigenvalues --- 0.02379 0.02460 0.03099 0.03352 0.03950 Eigenvalues --- 0.04827 0.05003 0.05299 0.05508 0.05636 Eigenvalues --- 0.05683 0.05826 0.05999 0.06380 0.06603 Eigenvalues --- 0.07277 0.08342 0.08405 0.09404 0.11997 Eigenvalues --- 0.14547 0.15731 0.15852 0.15959 0.15999 Eigenvalues --- 0.16001 0.16004 0.16006 0.16008 0.16013 Eigenvalues --- 0.16029 0.16101 0.16142 0.16407 0.17252 Eigenvalues --- 0.18204 0.19145 0.20118 0.21056 0.22022 Eigenvalues --- 0.22434 0.22919 0.23446 0.23851 0.24122 Eigenvalues --- 0.24305 0.24561 0.24744 0.24962 0.24987 Eigenvalues --- 0.25153 0.25803 0.26112 0.26859 0.26909 Eigenvalues --- 0.27884 0.28318 0.29869 0.31616 0.32305 Eigenvalues --- 0.33020 0.33505 0.33747 0.34065 0.34439 Eigenvalues --- 0.34464 0.34525 0.34577 0.34915 0.35365 Eigenvalues --- 0.35375 0.35478 0.35486 0.35545 0.35592 Eigenvalues --- 0.35695 0.35874 0.36002 0.36490 0.36614 Eigenvalues --- 0.37884 0.40969 0.41484 0.42310 0.42355 Eigenvalues --- 0.43378 0.43480 0.45059 0.45552 0.46065 Eigenvalues --- 0.46600 0.46732 0.47110 0.47315 0.47466 Eigenvalues --- 0.48016 0.49222 0.50749 0.51228 0.51352 Eigenvalues --- 0.52461 0.53044 0.54424 0.55549 0.59739 Eigenvalues --- 0.63269 0.63962 1.22703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.02128994D-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= 1.00677578D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 0.00000 0.00000 0.00000 0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 -0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 -0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57136 -0.00000 0.00000 -0.00000 -0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 -0.00000 0.00000 -0.00000 -0.00000 2.54501 R10 2.45643 0.00000 0.00000 0.00000 0.00000 2.45643 R11 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 0.00000 0.00000 0.00000 0.00000 2.50159 R14 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R15 2.20918 0.00000 0.00000 0.00000 0.00000 2.20918 R16 2.94545 0.00000 0.00000 0.00000 0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 -0.00000 -0.00000 2.88145 R20 2.83635 0.00000 0.00000 0.00000 0.00000 2.83635 R21 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 0.00000 0.00000 0.00000 0.00000 2.63558 R25 2.63905 -0.00000 0.00000 -0.00000 -0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R28 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R29 2.61705 0.00000 0.00000 0.00000 0.00000 2.61705 R30 2.62832 -0.00000 0.00000 -0.00000 -0.00000 2.62832 R31 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R32 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R33 2.76666 -0.00000 0.00000 -0.00000 -0.00000 2.76666 R34 2.62218 0.00000 0.00000 0.00000 0.00000 2.62218 R35 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 -0.00000 0.00000 -0.00000 -0.00000 2.04233 R40 2.65309 -0.00000 0.00000 -0.00000 -0.00000 2.65309 R41 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R42 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 -0.00000 0.00000 -0.00000 -0.00000 1.55638 A2 1.86573 0.00000 0.00000 -0.00000 -0.00000 1.86573 A3 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A4 1.91125 0.00000 0.00000 0.00000 0.00000 1.91125 A5 2.26886 -0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95266 -0.00000 0.00000 -0.00000 -0.00000 1.95266 A7 1.77915 0.00000 0.00000 -0.00000 -0.00000 1.77915 A8 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A9 1.86424 0.00000 0.00000 0.00000 0.00000 1.86424 A10 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A11 1.93393 -0.00000 0.00000 -0.00000 -0.00000 1.93393 A12 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91332 -0.00000 0.00000 -0.00000 -0.00000 1.91332 A14 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A15 1.93646 0.00000 0.00000 0.00000 0.00000 1.93646 A16 1.95676 0.00000 0.00000 0.00000 0.00000 1.95676 A17 1.84973 -0.00000 0.00000 -0.00000 -0.00000 1.84973 A18 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A19 1.90995 0.00000 0.00000 -0.00000 -0.00000 1.90995 A20 1.87927 -0.00000 0.00000 -0.00000 -0.00000 1.87927 A21 1.93353 -0.00000 0.00000 -0.00000 -0.00000 1.93353 A22 1.90104 0.00000 0.00000 0.00000 0.00000 1.90104 A23 1.87626 0.00000 0.00000 0.00000 0.00000 1.87626 A24 1.89497 0.00000 0.00000 -0.00000 -0.00000 1.89497 A25 1.95703 0.00000 0.00000 0.00000 0.00000 1.95703 A26 1.90013 -0.00000 0.00000 -0.00000 -0.00000 1.90013 A27 2.14224 -0.00000 0.00000 -0.00000 -0.00000 2.14224 A28 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11157 A29 2.02935 0.00000 0.00000 0.00000 0.00000 2.02935 A30 1.92286 -0.00000 0.00000 -0.00000 -0.00000 1.92286 A31 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93272 A32 1.92802 -0.00000 0.00000 -0.00000 -0.00000 1.92802 A33 1.89578 0.00000 0.00000 0.00000 0.00000 1.89578 A34 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A35 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A36 1.98665 -0.00000 0.00000 0.00000 0.00000 1.98665 A37 2.11174 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A38 2.18477 0.00000 0.00000 0.00000 0.00000 2.18477 A39 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 A40 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A41 2.16077 -0.00000 0.00000 -0.00000 -0.00000 2.16077 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05424 -0.00000 0.00000 -0.00000 -0.00000 2.05424 A44 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A47 2.20260 -0.00000 0.00000 -0.00000 -0.00000 2.20260 A48 2.04606 -0.00000 0.00000 -0.00000 -0.00000 2.04606 A49 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11344 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A53 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A54 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A55 2.13579 0.00000 0.00000 0.00000 0.00000 2.13579 A56 2.21480 -0.00000 0.00000 -0.00000 -0.00000 2.21480 A57 1.92848 0.00000 0.00000 0.00000 0.00000 1.92848 A58 2.10516 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D122 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D123 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.451150D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472896 2.591663 2 9 0 -3.556752 -1.012208 1.734253 3 9 0 -6.955567 -0.992647 -1.493796 4 8 0 -0.810248 0.377286 -1.214068 5 7 0 -2.235622 1.998447 0.849180 6 7 0 1.595689 -1.030315 0.201464 7 7 0 -2.017953 2.782756 -0.241230 8 7 0 -3.912016 3.418884 0.836703 9 7 0 8.778252 0.623462 -1.724932 10 6 0 -1.520870 -0.153325 -0.117485 11 6 0 -0.845205 -1.510786 0.243361 12 6 0 -1.409800 0.829738 1.070457 13 6 0 -2.986927 -0.390481 -0.483529 14 6 0 -0.756611 -2.417712 -0.979195 15 6 0 0.511451 -1.321219 0.856836 16 6 0 -3.938724 -0.807458 0.446722 17 6 0 -3.444479 -0.186693 -1.787141 18 6 0 2.682266 -0.902061 1.038021 19 6 0 -5.273558 -1.016220 0.142529 20 6 0 -4.773422 -0.384853 -2.146439 21 6 0 -3.372122 2.383633 1.460539 22 6 0 2.406595 -1.104597 2.371478 23 6 0 -5.667465 -0.797250 -1.169842 24 6 0 3.989624 -0.576474 0.465083 25 6 0 -3.052097 3.614793 -0.192044 26 6 0 5.137299 -0.464386 1.265935 27 6 0 4.112200 -0.369046 -0.917647 28 6 0 6.366366 -0.156424 0.710285 29 6 0 5.337376 -0.060811 -1.484609 30 6 0 6.477970 0.048457 -0.674588 31 6 0 7.741158 0.364454 -1.251627 32 1 0 -1.489420 -1.977497 0.997824 33 1 0 -0.366615 1.145281 1.165274 34 1 0 -1.728065 0.376280 2.010276 35 1 0 -0.107645 -1.970305 -1.733202 36 1 0 -1.745553 -2.573573 -1.417951 37 1 0 -0.345410 -3.391301 -0.703506 38 1 0 -1.053969 1.317887 -1.280980 39 1 0 -2.721840 0.130886 -2.531348 40 1 0 -5.976834 -1.334805 0.901658 41 1 0 -5.117813 -0.224572 -3.161369 42 1 0 -3.750060 1.889221 2.345117 43 1 0 3.078933 -1.066116 3.216765 44 1 0 -3.177406 4.395986 -0.928542 45 1 0 5.071037 -0.621837 2.338293 46 1 0 3.225988 -0.453642 -1.537172 47 1 0 7.247357 -0.072884 1.337912 48 1 0 5.422594 0.097761 -2.554610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414894 0.000000 3 F 8.734406 4.687497 0.000000 4 O 4.509946 4.262227 6.302374 0.000000 5 N 4.898724 3.404818 6.059213 2.986110 0.000000 6 N 2.573897 5.375632 8.717758 3.126277 4.926651 7 N 5.813323 4.546668 6.340554 2.862037 1.360704 8 N 6.981350 4.535018 5.844316 4.803952 2.197292 9 N 9.353522 12.914864 15.818290 9.605254 11.393949 10 C 3.772980 2.882955 5.668741 1.410329 2.464840 11 C 2.838851 3.134298 6.373594 2.385401 3.822956 12 C 3.504115 2.905648 6.375893 2.404835 1.448043 13 C 4.958771 2.372721 4.139244 2.420968 2.836821 14 C 3.988998 4.144760 6.381432 2.805361 5.003288 15 C 1.757641 4.173203 7.835163 2.986712 4.308904 16 C 5.198378 1.358515 3.591831 3.734863 3.306906 17 C 6.198209 3.618605 3.614326 2.754208 3.631303 18 C 2.544640 6.278712 9.965246 4.348136 5.712638 19 C 6.517989 2.341159 2.346757 4.868609 4.337814 20 C 7.357734 4.115050 2.357353 4.142092 4.592851 21 C 5.756746 3.411854 5.741815 4.212144 1.346759 22 C 1.711739 5.998007 10.129311 5.039860 5.787612 23 C 7.468802 3.596538 1.342510 4.997404 4.865174 24 C 3.977970 7.664754 11.126887 5.173778 6.747699 25 C 6.934396 5.037305 6.177389 4.068400 2.088864 26 C 4.693327 8.723873 12.415014 6.498626 7.784549 27 C 4.984116 8.139966 11.100283 4.987521 7.001539 28 C 6.068092 10.012450 13.528901 7.449280 8.868876 29 C 6.297498 9.506406 12.328214 6.169149 8.187638 30 C 6.767432 10.374158 13.498700 7.315550 9.058201 31 C 8.187175 11.766624 14.761236 8.551497 10.325670 32 H 2.794237 2.397493 6.087435 3.301325 4.048092 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145767 2.312614 6.440440 3.352430 2.058442 35 H 4.436957 4.983727 6.921500 2.504862 5.191145 36 H 4.849107 3.956602 5.445120 3.102247 5.126736 37 H 3.967022 4.681396 7.076177 3.831317 5.918878 38 H 5.102781 4.559046 6.341350 0.973965 2.529239 39 H 6.392780 4.494340 4.501475 2.334550 3.892578 40 H 6.936780 2.579551 2.610209 5.839621 5.010987 41 H 8.311509 5.198500 2.597706 4.765431 5.416026 42 H 5.622345 2.971332 5.772148 4.857596 2.131497 43 H 2.445900 6.799490 11.085395 6.069714 6.575827 44 H 7.890267 6.040112 6.605405 4.672785 3.129768 45 H 4.411811 8.657713 12.627811 6.943128 7.903836 46 H 4.921289 7.551144 10.195904 4.133526 6.444890 47 H 6.764164 10.852105 14.511636 8.464056 9.718856 48 H 7.126625 10.012744 12.471295 6.381497 8.593409 6 7 8 9 10 6 N 0.000000 7 N 5.271992 0.000000 8 N 7.108708 2.270259 0.000000 9 N 7.618083 11.109544 13.244594 0.000000 10 C 3.253272 2.980433 4.403264 10.452712 0.000000 11 C 2.488086 4.477127 5.836012 10.051871 1.558663 12 C 3.639768 2.429949 3.608241 10.566606 1.545948 13 C 4.677497 3.326719 4.136432 11.873862 1.529561 14 C 2.975254 5.401892 6.878948 10.035859 2.540488 15 C 1.299889 4.944314 6.483521 8.876222 2.538426 16 C 5.544325 4.129440 4.244380 12.980180 2.567535 17 C 5.483570 3.639017 4.483674 12.249709 2.547378 18 C 1.377289 6.107898 7.886422 6.864559 4.422912 19 C 6.869514 5.017814 4.691037 14.269875 3.859386 20 C 6.818713 4.610442 4.910150 13.595670 3.840489 21 C 6.157878 2.211129 1.323783 12.683730 3.514748 22 C 2.317767 6.443165 7.921001 7.769477 4.746033 23 C 7.395147 5.195932 4.988348 14.526021 4.326239 24 C 2.450794 6.919125 8.862105 5.400645 5.557336 25 C 6.582841 1.328216 1.355051 12.298576 4.068038 26 C 3.741173 8.000819 9.856680 4.835829 6.807483 27 C 2.832404 6.926050 9.045120 4.838267 5.693704 28 C 4.876674 8.935377 10.883196 3.515067 7.930555 29 C 4.216990 7.983278 10.151257 3.516477 6.993792 30 C 5.076207 8.935597 11.027039 2.593290 8.020755 31 C 6.467120 10.104916 12.226493 1.169046 9.345562 32 H 3.324040 4.947182 5.917420 10.936337 2.138342 33 H 3.084281 2.717811 4.224583 9.604904 2.159665 34 H 4.037035 3.308238 3.924838 11.153276 2.202448 35 H 2.743695 5.335433 7.079620 9.256720 2.812323 36 H 4.020951 5.490823 6.759185 11.002988 2.756682 37 H 3.187646 6.413273 7.840379 10.020122 3.494225 38 H 3.838278 2.038673 4.131248 9.866706 1.932921 39 H 5.240011 3.573865 4.855020 11.538850 2.711059 40 H 7.610919 5.825225 5.183171 15.114442 4.721246 41 H 7.551754 5.213479 5.541958 13.995826 4.712569 42 H 6.457242 3.238486 2.154394 13.233519 3.899447 43 H 3.360556 7.262905 8.640214 7.730283 5.754007 44 H 7.314650 2.102199 2.147201 12.562004 4.908988 45 H 4.100114 8.276411 9.963807 5.639505 7.050077 46 H 2.452199 6.297036 8.460665 5.658891 4.963704 47 H 5.843761 9.823153 11.703643 3.494217 8.888558 48 H 4.849093 8.241521 10.472145 3.496450 7.363037 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840833 4.498466 17 C 3.554207 3.652248 1.396526 3.585367 4.891538 18 C 3.666754 4.443556 5.892078 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860581 5.836916 20 C 4.733895 4.810156 2.440669 4.650779 6.150311 21 C 4.799305 2.533271 3.409324 5.987162 5.401160 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612281 7.043205 5.291772 3.578520 25 C 5.597456 3.470963 4.016396 6.502306 6.177640 26 C 6.158812 6.676637 8.310785 6.602595 4.722287 27 C 5.217985 5.990169 7.112420 5.282626 4.125629 28 C 7.352488 7.846720 9.432077 7.661891 5.971454 29 C 6.581232 7.269514 8.390761 6.553404 5.510041 30 C 7.543391 8.116187 9.476995 7.649440 6.310358 31 C 8.914995 9.452439 10.782008 8.945766 7.717239 32 H 1.096379 2.809303 2.637339 2.153928 2.110465 33 H 2.851958 1.093980 3.455887 4.176812 2.636239 34 H 2.731748 1.090952 2.896847 4.205598 3.037657 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229354 2.679561 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700144 3.759547 3.739743 39 H 3.730396 3.896517 2.129708 3.573046 4.903322 40 H 5.176673 5.056831 3.427833 5.653408 6.488454 41 H 5.612639 5.724446 3.426226 5.347133 7.002658 42 H 4.941215 2.867765 3.712230 6.209787 5.539167 43 H 4.943453 5.324437 7.137459 5.843312 3.496614 44 H 6.457746 4.454050 4.810883 7.231134 7.034322 45 H 6.338840 6.761341 8.540901 6.942073 4.844964 46 H 4.567544 5.471501 6.301941 4.475489 3.721918 47 H 8.291874 8.708193 10.399956 8.656253 6.867475 48 H 7.049920 7.769074 8.674549 6.855079 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395869 4.142371 6.901444 4.112374 4.757988 22 C 6.637473 7.236831 1.376635 7.997548 8.513650 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931733 7.777554 1.464053 9.279222 9.145915 25 C 4.555264 4.141207 7.402564 5.147146 4.772817 26 C 9.119375 9.112920 2.504135 10.485824 10.482033 27 C 8.177473 7.608723 2.480615 9.467590 8.970198 28 C 10.328998 10.123771 3.773060 11.685437 11.502519 29 C 9.504396 8.787967 3.757788 10.777398 10.137617 30 C 10.511775 9.987395 4.271285 11.827917 11.355524 31 C 11.860750 11.212003 5.695518 13.161791 12.568885 32 H 2.769801 3.845162 4.308264 3.996909 4.817424 33 H 4.133940 4.468126 3.674709 5.458588 5.720900 34 H 2.955157 4.205163 4.693662 4.242412 5.208820 35 H 4.558667 3.783999 4.074853 5.578109 4.945089 36 H 3.377302 2.952939 5.332104 4.160200 3.806466 37 H 4.572873 4.587811 4.289062 5.535650 5.543291 38 H 3.977921 2.869582 4.925991 5.027859 4.181229 39 H 3.351148 1.084853 6.558334 3.869978 2.150147 40 H 2.153824 3.867896 8.670979 1.082761 3.411964 41 H 3.840354 2.165637 8.884543 3.400985 1.083687 42 H 3.303267 4.634474 7.132641 3.951460 5.137388 43 H 7.549010 8.268456 2.220627 8.900423 9.533497 44 H 5.435695 4.670061 8.140789 5.901951 5.185264 45 H 9.208055 9.472200 2.734129 10.582418 10.820460 46 H 7.442722 6.680485 2.669893 8.682175 8.022874 47 H 11.245542 11.139761 4.649465 12.613173 12.519471 48 H 9.872269 8.904769 4.627747 11.087073 10.215590 21 22 23 24 25 21 C 0.000000 22 C 6.811103 0.000000 23 C 4.722873 8.821896 0.000000 24 C 7.996779 2.533621 9.796994 0.000000 25 C 2.085475 7.657780 5.221338 8.220972 0.000000 26 C 8.975485 3.014770 11.080917 1.403953 9.264536 27 C 8.321543 3.777362 9.792283 1.403565 8.229497 28 C 10.092221 4.397543 12.196665 2.425998 10.185466 29 C 9.513389 4.954632 11.033945 2.425622 9.250084 30 C 10.345826 5.213842 12.184912 2.807357 10.186941 31 C 11.616278 6.613816 13.459101 4.231600 11.321738 32 H 4.772644 4.222299 4.852609 5.680370 5.927179 33 H 3.264011 3.769293 6.109435 4.736194 3.892636 34 H 2.652282 4.406685 5.197037 5.998944 4.134155 35 H 6.309800 4.890731 5.710082 4.854157 6.499099 36 H 5.958635 5.810163 4.312572 6.358183 6.442498 37 H 6.869784 4.717846 5.938925 5.299186 7.528154 38 H 3.745074 5.584297 5.076466 5.663495 3.233277 39 H 4.629568 7.201733 3.375180 7.383950 4.209397 40 H 4.574239 8.514414 2.162356 10.004797 5.852247 41 H 5.586789 9.381021 2.143888 9.809200 5.274921 42 H 1.081554 6.846023 4.821671 8.337679 3.146735 43 H 7.523378 1.080755 9.788467 2.939534 8.433293 44 H 3.129727 8.504564 5.764401 8.833679 1.080923 45 H 9.005012 2.708027 11.298372 2.163429 9.504575 46 H 7.782767 4.046318 8.907665 2.146451 7.601045 47 H 10.900589 5.056251 13.175969 3.410023 11.046198 48 H 9.934469 5.899852 11.211960 3.409772 9.474789 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788663 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717378 2.451624 2.452202 1.424244 32 H 6.802558 6.134679 8.069223 7.512743 8.389323 33 H 5.735350 5.166385 6.872735 6.404066 7.171922 34 H 6.956579 6.575480 8.215447 7.894665 8.640311 35 H 6.226721 4.586529 7.153574 5.775485 6.968958 36 H 7.682810 6.278814 8.727843 7.515737 8.663368 37 H 6.519634 5.389820 7.583612 6.632974 7.641418 38 H 6.927847 5.446746 7.823049 6.541526 7.662197 39 H 8.748702 7.039749 9.653302 8.129169 9.385673 40 H 11.154115 10.297144 12.400799 11.633086 12.630127 41 H 11.172549 9.499910 12.119436 10.590058 11.862580 42 H 9.256848 8.806845 10.449852 10.052408 10.822181 43 H 2.899084 4.318207 4.232871 5.311697 5.285674 44 H 9.877919 8.708846 10.700177 9.626722 10.592063 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392732 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873561 1.084914 3.408049 2.157971 48 H 3.872204 2.148183 3.408057 1.085039 2.156555 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496298 3.322720 0.000000 34 H 10.015305 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263227 4.705938 0.000000 36 H 9.932641 2.501376 4.733329 4.522686 1.773713 37 H 8.933012 2.490406 4.906461 4.844689 1.770885 38 H 8.846702 4.030152 2.546843 3.489040 3.451411 39 H 10.543556 4.291759 4.499011 4.655551 3.447617 40 H 13.989547 4.534224 6.139615 4.712631 6.464807 41 H 13.013347 5.791103 6.570405 6.212675 5.494455 42 H 12.137115 4.677306 3.659668 2.547463 6.692967 43 H 6.614332 5.159861 4.579377 5.161720 5.956007 44 H 11.643568 6.868877 4.780345 5.186066 7.113409 45 H 4.581467 6.831857 5.836672 6.879798 6.724150 46 H 4.597562 5.566274 4.771433 6.149455 3.667670 47 H 2.672230 8.948435 7.712737 9.011771 8.193168 48 H 2.672943 8.043782 6.960588 8.488091 5.961137 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083324 4.625389 2.398788 0.000000 40 H 4.981854 6.206340 6.002940 4.952652 0.000000 41 H 4.464241 6.232583 4.736019 2.502791 4.298688 42 H 6.172136 6.983527 4.554549 5.284779 4.175697 43 H 6.857747 5.700977 6.556986 8.253641 9.350874 44 H 7.131934 8.289311 3.756048 4.579040 6.635390 45 H 8.023998 6.801497 7.374101 9.220029 11.163678 46 H 5.405972 4.698906 4.639178 6.058607 9.561186 47 H 9.732454 8.534014 8.815035 10.695681 13.291426 48 H 7.733716 6.990709 6.712429 8.144535 11.997708 41 42 43 44 45 41 H 0.000000 42 H 6.054771 0.000000 43 H 10.419954 7.491924 0.000000 44 H 5.486370 4.162770 9.282237 0.000000 45 H 11.585196 9.171543 2.222065 10.192526 0.000000 46 H 8.503500 8.320241 4.795484 8.055606 4.295547 47 H 13.159178 11.216394 4.678927 11.566473 2.457333 48 H 10.562777 10.552451 6.336886 9.750838 4.958015 46 47 48 46 H 0.000000 47 H 4.958074 0.000000 48 H 2.482802 4.302395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933912 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2923854708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1334 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2458. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3596 773. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 3 cycles NFock= 3 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 -0.000000944 -0.000004720 -0.000002228 2 9 -0.000000628 -0.000003265 -0.000002944 3 9 0.000000591 0.000002511 -0.000004151 4 8 0.000000459 0.000002100 0.000000607 5 7 -0.000000349 -0.000001698 0.000003101 6 7 -0.000000189 -0.000000418 -0.000001051 7 7 0.000000021 0.000000420 0.000004478 8 7 -0.000000308 -0.000001679 0.000004936 9 7 0.000000623 0.000003278 0.000004608 10 6 0.000000071 0.000000110 -0.000000629 11 6 -0.000000037 -0.000000493 -0.000002804 12 6 -0.000000423 -0.000002051 0.000001195 13 6 0.000000170 0.000000763 -0.000001558 14 6 0.000000419 0.000001716 -0.000004428 15 6 -0.000000351 -0.000001573 -0.000001996 16 6 -0.000000197 -0.000000947 -0.000002699 17 6 0.000000637 0.000003116 -0.000001426 18 6 -0.000000367 -0.000001849 -0.000000413 19 6 -0.000000025 -0.000000411 -0.000003580 20 6 0.000000773 0.000003727 -0.000002242 21 6 -0.000000676 -0.000002686 0.000003253 22 6 -0.000000896 -0.000004286 -0.000000798 23 6 0.000000418 0.000001940 -0.000003323 24 6 -0.000000125 -0.000000783 0.000000635 25 6 -0.000000122 0.000000293 0.000005609 26 6 -0.000000332 -0.000002184 0.000001287 27 6 0.000000427 0.000001741 0.000000967 28 6 -0.000000238 -0.000001140 0.000002058 29 6 0.000000757 0.000002782 0.000002233 30 6 0.000000339 0.000001353 0.000002662 31 6 0.000000068 0.000002301 0.000003929 32 1 -0.000000330 -0.000001872 -0.000003914 33 1 -0.000000455 -0.000002152 0.000002154 34 1 -0.000000766 -0.000003714 0.000000263 35 1 0.000000674 0.000003090 -0.000003379 36 1 0.000000572 0.000002486 -0.000005085 37 1 0.000000322 0.000001231 -0.000006045 38 1 0.000000429 0.000002275 0.000002221 39 1 0.000000944 0.000004484 -0.000000559 40 1 -0.000000305 -0.000001801 -0.000004423 41 1 0.000001168 0.000005564 -0.000002092 42 1 -0.000000911 -0.000004353 0.000002231 43 1 -0.000001144 -0.000005782 -0.000000530 44 1 0.000000242 0.000001551 0.000007010 45 1 -0.000000883 -0.000004167 0.000001018 46 1 0.000000541 0.000002812 0.000000598 47 1 -0.000000570 -0.000002310 0.000002765 48 1 0.000000905 0.000004691 0.000002479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007010 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000042 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 88 Trust test= 0.00D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -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 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00280 0.00486 0.00518 Eigenvalues --- 0.00690 0.00993 0.01313 0.01510 0.01563 Eigenvalues --- 0.01576 0.01804 0.01885 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02251 0.02259 0.02268 0.02288 0.02334 Eigenvalues --- 0.02379 0.02460 0.03101 0.03351 0.03949 Eigenvalues --- 0.04827 0.05003 0.05299 0.05507 0.05636 Eigenvalues --- 0.05683 0.05824 0.05999 0.06370 0.06603 Eigenvalues --- 0.07277 0.08338 0.08405 0.09404 0.11995 Eigenvalues --- 0.14551 0.15725 0.15850 0.15958 0.15999 Eigenvalues --- 0.16001 0.16004 0.16006 0.16008 0.16013 Eigenvalues --- 0.16030 0.16102 0.16139 0.16402 0.17256 Eigenvalues --- 0.18209 0.19143 0.20131 0.21050 0.22020 Eigenvalues --- 0.22435 0.22911 0.23443 0.23853 0.24113 Eigenvalues --- 0.24303 0.24562 0.24747 0.24963 0.24984 Eigenvalues --- 0.25152 0.25799 0.26112 0.26863 0.26885 Eigenvalues --- 0.27885 0.28319 0.29870 0.31622 0.32325 Eigenvalues --- 0.33015 0.33503 0.33742 0.34063 0.34440 Eigenvalues --- 0.34464 0.34525 0.34577 0.34915 0.35366 Eigenvalues --- 0.35375 0.35477 0.35489 0.35546 0.35593 Eigenvalues --- 0.35695 0.35874 0.36001 0.36484 0.36604 Eigenvalues --- 0.37881 0.40968 0.41491 0.42294 0.42352 Eigenvalues --- 0.43395 0.43484 0.45052 0.45542 0.46064 Eigenvalues --- 0.46615 0.46730 0.47118 0.47315 0.47466 Eigenvalues --- 0.48021 0.49226 0.50751 0.51214 0.51355 Eigenvalues --- 0.52452 0.53044 0.54422 0.55537 0.59728 Eigenvalues --- 0.63266 0.63963 1.22696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.06370149D-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= 1.01356644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 0.00000 0.00000 0.00000 0.00000 3.23472 R3 2.56722 -0.00000 0.00000 0.00000 0.00000 2.56722 R4 2.53698 -0.00000 0.00000 -0.00000 -0.00000 2.53698 R5 2.66514 -0.00000 0.00000 -0.00000 -0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 -0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 0.00000 0.00000 0.00000 0.00000 2.92142 R18 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R19 2.88145 -0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R24 2.63558 0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 -0.00000 0.00000 -0.00000 -0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 -0.00000 0.00000 -0.00000 -0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 -0.00000 0.00000 -0.00000 -0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 -0.00000 0.00000 -0.00000 -0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 -0.00000 0.00000 -0.00000 -0.00000 2.61678 R46 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R47 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R48 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R49 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R50 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R51 2.69143 -0.00000 0.00000 -0.00000 -0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 -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 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.429584D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472897 2.591664 2 9 0 -3.556753 -1.012210 1.734253 3 9 0 -6.955567 -0.992646 -1.493797 4 8 0 -0.810246 0.377283 -1.214067 5 7 0 -2.235621 1.998448 0.849179 6 7 0 1.595688 -1.030317 0.201465 7 7 0 -2.017949 2.782756 -0.241231 8 7 0 -3.912013 3.418887 0.836699 9 7 0 8.778248 0.623467 -1.724934 10 6 0 -1.520870 -0.153327 -0.117484 11 6 0 -0.845206 -1.510787 0.243363 12 6 0 -1.409801 0.829737 1.070457 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756612 -2.417714 -0.979192 15 6 0 0.511450 -1.321221 0.856838 16 6 0 -3.938724 -0.807459 0.446721 17 6 0 -3.444479 -0.186693 -1.787141 18 6 0 2.682266 -0.902062 1.038022 19 6 0 -5.273558 -1.016221 0.142528 20 6 0 -4.773422 -0.384853 -2.146439 21 6 0 -3.372121 2.383636 1.460537 22 6 0 2.406595 -1.104597 2.371479 23 6 0 -5.667465 -0.797250 -1.169843 24 6 0 3.989624 -0.576474 0.465083 25 6 0 -3.052092 3.614795 -0.192047 26 6 0 5.137300 -0.464392 1.265934 27 6 0 4.112197 -0.369039 -0.917646 28 6 0 6.366366 -0.156428 0.710283 29 6 0 5.337373 -0.060803 -1.484608 30 6 0 6.477968 0.048459 -0.674589 31 6 0 7.741155 0.364458 -1.251628 32 1 0 -1.489421 -1.977497 0.997827 33 1 0 -0.366615 1.145279 1.165275 34 1 0 -1.728067 0.376281 2.010276 35 1 0 -0.107646 -1.970309 -1.733199 36 1 0 -1.745554 -2.573576 -1.417948 37 1 0 -0.345412 -3.391303 -0.703502 38 1 0 -1.053966 1.317884 -1.280980 39 1 0 -2.721839 0.130886 -2.531347 40 1 0 -5.976835 -1.334806 0.901657 41 1 0 -5.117812 -0.224571 -3.161369 42 1 0 -3.750060 1.889224 2.345114 43 1 0 3.078934 -1.066115 3.216766 44 1 0 -3.177400 4.395988 -0.928546 45 1 0 5.071039 -0.621848 2.338292 46 1 0 3.225984 -0.453632 -1.537170 47 1 0 7.247358 -0.072892 1.337909 48 1 0 5.422590 0.097774 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509945 4.262227 6.302374 0.000000 5 N 4.898725 3.404821 6.059214 2.986110 0.000000 6 N 2.573896 5.375632 8.717758 3.126275 4.926650 7 N 5.813323 4.546672 6.340556 2.862037 1.360704 8 N 6.981352 4.535023 5.844319 4.803951 2.197292 9 N 9.353522 12.914862 15.818286 9.605250 11.393943 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134297 6.373595 2.385401 3.822956 12 C 3.504116 2.905649 6.375893 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420968 2.836822 14 C 3.988998 4.144758 6.381432 2.805361 5.003288 15 C 1.757641 4.173203 7.835164 2.986711 4.308904 16 C 5.198379 1.358515 3.591831 3.734863 3.306908 17 C 6.198210 3.618605 3.614326 2.754208 3.631303 18 C 2.544640 6.278712 9.965246 4.348134 5.712637 19 C 6.517990 2.341159 2.346757 4.868609 4.337816 20 C 7.357735 4.115050 2.357353 4.142092 4.592851 21 C 5.756748 3.411858 5.741816 4.212144 1.346759 22 C 1.711739 5.998008 10.129312 5.039859 5.787612 23 C 7.468804 3.596538 1.342510 4.997405 4.865175 24 C 3.977970 7.664754 11.126887 5.173776 6.747697 25 C 6.934397 5.037310 6.177393 4.068400 2.088864 26 C 4.693328 8.723874 12.415015 6.498625 7.784550 27 C 4.984116 8.139965 11.100281 4.987516 7.001532 28 C 6.068092 10.012451 13.528900 7.449278 8.868876 29 C 6.297498 9.506404 12.328211 6.169144 8.187631 30 C 6.767432 10.374158 13.498698 7.315547 9.058197 31 C 8.187175 11.766623 14.761233 8.551493 10.325665 32 H 2.794237 2.397491 6.087436 3.301325 4.048092 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145770 2.312615 6.440439 3.352430 2.058442 35 H 4.436956 4.983726 6.921500 2.504862 5.191145 36 H 4.849107 3.956599 5.445119 3.102247 5.126737 37 H 3.967021 4.681393 7.076176 3.831317 5.918878 38 H 5.102781 4.559047 6.341351 0.973965 2.529239 39 H 6.392781 4.494340 4.501475 2.334551 3.892577 40 H 6.936782 2.579551 2.610209 5.839621 5.010990 41 H 8.311511 5.198500 2.597706 4.765431 5.416026 42 H 5.622348 2.971336 5.772148 4.857596 2.131497 43 H 2.445900 6.799491 11.085396 6.069712 6.575827 44 H 7.890268 6.040117 6.605409 4.672785 3.129768 45 H 4.411811 8.657716 12.627813 6.943129 7.903840 46 H 4.921289 7.551141 10.195901 4.133518 6.444880 47 H 6.764165 10.852107 14.511636 8.464055 9.718858 48 H 7.126625 10.012741 12.471291 6.381491 8.593399 6 7 8 9 10 6 N 0.000000 7 N 5.271990 0.000000 8 N 7.108706 2.270258 0.000000 9 N 7.618083 11.109536 13.244586 0.000000 10 C 3.253271 2.980434 4.403265 10.452710 0.000000 11 C 2.488086 4.477128 5.836012 10.051871 1.558663 12 C 3.639768 2.429950 3.608241 10.566603 1.545948 13 C 4.677496 3.326720 4.136433 11.873859 1.529561 14 C 2.975254 5.401893 6.878948 10.035859 2.540488 15 C 1.299888 4.944314 6.483521 8.876221 2.538425 16 C 5.544325 4.129443 4.244384 12.980178 2.567535 17 C 5.483570 3.639018 4.483674 12.249705 2.547379 18 C 1.377290 6.107896 7.886421 6.864559 4.422912 19 C 6.869514 5.017817 4.691041 14.269872 3.859386 20 C 6.818713 4.610444 4.910150 13.595666 3.840489 21 C 6.157878 2.211129 1.323783 12.683725 3.514748 22 C 2.317767 6.443164 7.921001 7.769477 4.746033 23 C 7.395147 5.195934 4.988350 14.526018 4.326239 24 C 2.450795 6.919121 8.862103 5.400644 5.557335 25 C 6.582840 1.328216 1.355051 12.298566 4.068039 26 C 3.741173 8.000819 9.856681 4.835828 6.807483 27 C 2.832404 6.926041 9.045112 4.838266 5.693701 28 C 4.876674 8.935375 10.883195 3.515066 7.930555 29 C 4.216990 7.983269 10.151248 3.516476 6.993789 30 C 5.076207 8.935590 11.027033 2.593289 8.020753 31 C 6.467119 10.104908 12.226485 1.169046 9.345559 32 H 3.324040 4.947183 5.917422 10.936337 2.138342 33 H 3.084280 2.717811 4.224583 9.604901 2.159665 34 H 4.037036 3.308239 3.924838 11.153275 2.202448 35 H 2.743694 5.335434 7.079620 9.256719 2.812323 36 H 4.020951 5.490824 6.759185 11.002988 2.756682 37 H 3.187646 6.413274 7.840380 10.020123 3.494225 38 H 3.838276 2.038673 4.131247 9.866699 1.932921 39 H 5.240010 3.573865 4.855018 11.538846 2.711059 40 H 7.610919 5.825229 5.183176 15.114440 4.721246 41 H 7.551753 5.213480 5.541957 13.995821 4.712569 42 H 6.457242 3.238486 2.154394 13.233516 3.899448 43 H 3.360556 7.262903 8.640214 7.730283 5.754007 44 H 7.314648 2.102199 2.147201 12.561993 4.908989 45 H 4.100114 8.276414 9.963812 5.639504 7.050079 46 H 2.452199 6.297023 8.460653 5.658890 4.963700 47 H 5.843761 9.823153 11.703644 3.494216 8.888558 48 H 4.849093 8.241508 10.472132 3.496449 7.363033 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840832 4.498466 17 C 3.554208 3.652248 1.396526 3.585368 4.891538 18 C 3.666754 4.443556 5.892078 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860580 5.836916 20 C 4.733895 4.810156 2.440669 4.650780 6.150311 21 C 4.799306 2.533271 3.409325 5.987163 5.401160 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612280 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016398 6.502306 6.177640 26 C 6.158812 6.676639 8.310785 6.602595 4.722288 27 C 5.217986 5.990165 7.112417 5.282628 4.125630 28 C 7.352488 7.846720 9.432077 7.661890 5.971454 29 C 6.581233 7.269510 8.390758 6.553406 5.510041 30 C 7.543391 8.116185 9.476993 7.649440 6.310358 31 C 8.914995 9.452436 10.782006 8.945767 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896847 4.205598 3.037658 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700145 3.759547 3.739742 39 H 3.730397 3.896516 2.129708 3.573047 4.903323 40 H 5.176672 5.056831 3.427832 5.653407 6.488454 41 H 5.612640 5.724445 3.426226 5.347134 7.002658 42 H 4.941216 2.867765 3.712231 6.209788 5.539169 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810885 7.231135 7.034321 45 H 6.338840 6.761345 8.540903 6.942071 4.844964 46 H 4.567545 5.471495 6.301937 4.475492 3.721918 47 H 8.291874 8.708195 10.399957 8.656251 6.867475 48 H 7.049920 7.769069 8.674545 6.855082 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395871 4.142370 6.901443 4.112376 4.757987 22 C 6.637473 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931733 7.777552 1.464053 9.279222 9.145914 25 C 4.555268 4.141207 7.402562 5.147150 4.772819 26 C 9.119376 9.112919 2.504135 10.485825 10.482033 27 C 8.177471 7.608720 2.480616 9.467587 8.970195 28 C 10.328998 10.123770 3.773060 11.685437 11.502518 29 C 9.504394 8.787963 3.757788 10.777396 10.137613 30 C 10.511774 9.987392 4.271285 11.827915 11.355521 31 C 11.860748 11.211999 5.695518 13.161789 12.568881 32 H 2.769801 3.845163 4.308265 3.996910 4.817426 33 H 4.133941 4.468126 3.674707 5.458588 5.720900 34 H 2.955156 4.205162 4.693663 4.242412 5.208819 35 H 4.558666 3.783999 4.074853 5.578108 4.945089 36 H 3.377300 2.952940 5.332104 4.160199 3.806467 37 H 4.572872 4.587811 4.289062 5.535649 5.543292 38 H 3.977922 2.869582 4.925988 5.027860 4.181230 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303269 4.634473 7.132642 3.951461 5.137387 43 H 7.549011 8.268457 2.220627 8.900424 9.533497 44 H 5.435699 4.670062 8.140786 5.901956 5.185266 45 H 9.208058 9.472201 2.734129 10.582420 10.820462 46 H 7.442719 6.680480 2.669893 8.682172 8.022869 47 H 11.245543 11.139760 4.649465 12.613174 12.519471 48 H 9.872265 8.904764 4.627747 11.087069 10.215585 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722874 8.821896 0.000000 24 C 7.996778 2.533622 9.796994 0.000000 25 C 2.085475 7.657779 5.221341 8.220968 0.000000 26 C 8.975487 3.014771 11.080918 1.403953 9.264535 27 C 8.321537 3.777363 9.792280 1.403565 8.229487 28 C 10.092221 4.397543 12.196664 2.425998 10.185464 29 C 9.513382 4.954632 11.033943 2.425622 9.250073 30 C 10.345822 5.213842 12.184910 2.807356 10.186934 31 C 11.616273 6.613815 13.459098 4.231599 11.321730 32 H 4.772645 4.222299 4.852610 5.680371 5.927181 33 H 3.264011 3.769292 6.109436 4.736193 3.892636 34 H 2.652282 4.406687 5.197037 5.998945 4.134156 35 H 6.309800 4.890731 5.710081 4.854157 6.499100 36 H 5.958635 5.810163 4.312571 6.358183 6.442499 37 H 6.869785 4.717846 5.938925 5.299187 7.528154 38 H 3.745074 5.584295 5.076467 5.663491 3.233277 39 H 4.629566 7.201733 3.375180 7.383948 4.209396 40 H 4.574242 8.514415 2.162356 10.004797 5.852252 41 H 5.586788 9.381021 2.143888 9.809199 5.274922 42 H 1.081554 6.846025 4.821671 8.337679 3.146735 43 H 7.523378 1.080755 9.788468 2.939534 8.433291 44 H 3.129727 8.504563 5.764405 8.833674 1.080923 45 H 9.005017 2.708027 11.298373 2.163429 9.504579 46 H 7.782758 4.046318 8.907662 2.146451 7.601032 47 H 10.900591 5.056251 13.175969 3.410023 11.046197 48 H 9.934459 5.899852 11.211956 3.409771 9.474775 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788662 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717377 2.451624 2.452201 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735351 5.166380 6.872736 6.404061 7.171919 34 H 6.956582 6.575478 8.215449 7.894663 8.640311 35 H 6.226720 4.586531 7.153573 5.775486 6.968958 36 H 7.682809 6.278816 8.727842 7.515739 8.663369 37 H 6.519633 5.389825 7.583612 6.632978 7.641420 38 H 6.927846 5.446739 7.823047 6.541518 7.662191 39 H 8.748701 7.039745 9.653300 8.129164 9.385670 40 H 11.154116 10.297142 12.400799 11.633084 12.630126 41 H 11.172549 9.499907 12.119435 10.590054 11.862577 42 H 9.256852 8.806841 10.449854 10.052404 10.822179 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877917 8.708835 10.700173 9.626710 10.592054 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392732 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156554 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496295 3.322719 0.000000 34 H 10.015304 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705939 0.000000 36 H 9.932640 2.501377 4.733328 4.522685 1.773713 37 H 8.933014 2.490406 4.906461 4.844689 1.770885 38 H 8.846696 4.030152 2.546843 3.489039 3.451411 39 H 10.543552 4.291760 4.499010 4.655550 3.447618 40 H 13.989545 4.534224 6.139616 4.712631 6.464806 41 H 13.013343 5.791104 6.570405 6.212674 5.494455 42 H 12.137111 4.677308 3.659668 2.547464 6.692968 43 H 6.614332 5.159861 4.579376 5.161722 5.956006 44 H 11.643558 6.868879 4.780345 5.186066 7.113409 45 H 4.581467 6.831857 5.836677 6.879804 6.724148 46 H 4.597561 5.566275 4.771425 6.149451 3.667673 47 H 2.672229 8.948435 7.712738 9.011775 8.193167 48 H 2.672943 8.043782 6.960581 8.488087 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083326 4.625391 2.398789 0.000000 40 H 4.981852 6.206339 6.002941 4.952652 0.000000 41 H 4.464243 6.232585 4.736019 2.502791 4.298688 42 H 6.172136 6.983528 4.554548 5.284777 4.175700 43 H 6.857747 5.700977 6.556983 8.253641 9.350875 44 H 7.131936 8.289312 3.756048 4.579039 6.635396 45 H 8.023997 6.801495 7.374102 9.220030 11.163680 46 H 5.405975 4.698913 4.639168 6.058602 9.561183 47 H 9.732453 8.534012 8.815034 10.695680 13.291427 48 H 7.733718 6.990715 6.712419 8.144530 11.997705 41 42 43 44 45 41 H 0.000000 42 H 6.054770 0.000000 43 H 10.419954 7.491926 0.000000 44 H 5.486371 4.162770 9.282235 0.000000 45 H 11.585197 9.171550 2.222065 10.192529 0.000000 46 H 8.503495 8.320234 4.795484 8.055592 4.295547 47 H 13.159178 11.216397 4.678927 11.566472 2.457333 48 H 10.562771 10.552444 6.336886 9.750822 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933909 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2923740832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1527. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1460 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1527. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3359 3141. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000952 -0.000004697 -0.000002209 2 9 -0.000000656 -0.000003235 -0.000003024 3 9 0.000000543 0.000002503 -0.000004176 4 8 0.000000427 0.000002119 0.000000592 5 7 -0.000000286 -0.000001704 0.000003012 6 7 -0.000000185 -0.000000377 -0.000001059 7 7 0.000000060 0.000000400 0.000004362 8 7 -0.000000297 -0.000001659 0.000004844 9 7 0.000000583 0.000003268 0.000004624 10 6 0.000000020 0.000000114 -0.000000610 11 6 -0.000000019 -0.000000502 -0.000002751 12 6 -0.000000381 -0.000002089 0.000001185 13 6 0.000000155 0.000000762 -0.000001498 14 6 0.000000403 0.000001715 -0.000004418 15 6 -0.000000262 -0.000001570 -0.000001991 16 6 -0.000000212 -0.000000945 -0.000002678 17 6 0.000000758 0.000003129 -0.000001353 18 6 -0.000000362 -0.000001860 -0.000000436 19 6 0.000000059 -0.000000396 -0.000003579 20 6 0.000000739 0.000003742 -0.000002322 21 6 -0.000000770 -0.000002605 0.000003273 22 6 -0.000000893 -0.000004292 -0.000000820 23 6 0.000000413 0.000001912 -0.000003180 24 6 -0.000000203 -0.000000790 0.000000613 25 6 -0.000000138 0.000000205 0.000005825 26 6 -0.000000448 -0.000002224 0.000001359 27 6 0.000000325 0.000001716 0.000001046 28 6 -0.000000246 -0.000001187 0.000002342 29 6 0.000000483 0.000002761 0.000002070 30 6 0.000000203 0.000001316 0.000002718 31 6 0.000000601 0.000002437 0.000003690 32 1 -0.000000321 -0.000001865 -0.000003942 33 1 -0.000000474 -0.000002130 0.000002160 34 1 -0.000000777 -0.000003697 0.000000252 35 1 0.000000676 0.000003087 -0.000003390 36 1 0.000000574 0.000002481 -0.000005088 37 1 0.000000322 0.000001231 -0.000006050 38 1 0.000000424 0.000002289 0.000002210 39 1 0.000000945 0.000004489 -0.000000588 40 1 -0.000000304 -0.000001797 -0.000004440 41 1 0.000001162 0.000005571 -0.000002125 42 1 -0.000000922 -0.000004404 0.000002272 43 1 -0.000001157 -0.000005790 -0.000000539 44 1 0.000000263 0.000001522 0.000007011 45 1 -0.000000876 -0.000004159 0.000000999 46 1 0.000000562 0.000002806 0.000000606 47 1 -0.000000496 -0.000002297 0.000002800 48 1 0.000000934 0.000004700 0.000002402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007011 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000029 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 89 Trust test= 0.00D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -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 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00101 0.00260 0.00281 0.00486 0.00518 Eigenvalues --- 0.00690 0.00993 0.01313 0.01511 0.01563 Eigenvalues --- 0.01576 0.01804 0.01885 0.02031 0.02042 Eigenvalues --- 0.02116 0.02123 0.02130 0.02156 0.02171 Eigenvalues --- 0.02172 0.02206 0.02212 0.02213 0.02235 Eigenvalues --- 0.02251 0.02259 0.02268 0.02288 0.02334 Eigenvalues --- 0.02379 0.02460 0.03099 0.03352 0.03949 Eigenvalues --- 0.04830 0.05003 0.05300 0.05508 0.05636 Eigenvalues --- 0.05683 0.05825 0.05999 0.06373 0.06604 Eigenvalues --- 0.07281 0.08338 0.08405 0.09406 0.11998 Eigenvalues --- 0.14550 0.15724 0.15852 0.15958 0.15999 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16013 Eigenvalues --- 0.16029 0.16102 0.16137 0.16408 0.17256 Eigenvalues --- 0.18215 0.19143 0.20116 0.21056 0.22023 Eigenvalues --- 0.22434 0.22924 0.23444 0.23847 0.24115 Eigenvalues --- 0.24305 0.24563 0.24749 0.24963 0.24987 Eigenvalues --- 0.25151 0.25794 0.26111 0.26869 0.26915 Eigenvalues --- 0.27885 0.28322 0.29871 0.31627 0.32329 Eigenvalues --- 0.33030 0.33505 0.33745 0.34064 0.34440 Eigenvalues --- 0.34459 0.34525 0.34575 0.34916 0.35368 Eigenvalues --- 0.35375 0.35479 0.35491 0.35543 0.35592 Eigenvalues --- 0.35695 0.35879 0.36008 0.36478 0.36617 Eigenvalues --- 0.37880 0.40969 0.41494 0.42285 0.42347 Eigenvalues --- 0.43340 0.43481 0.45049 0.45555 0.46070 Eigenvalues --- 0.46532 0.46732 0.47084 0.47338 0.47466 Eigenvalues --- 0.48025 0.49234 0.50770 0.51204 0.51375 Eigenvalues --- 0.52473 0.53040 0.54427 0.55533 0.59711 Eigenvalues --- 0.63266 0.63989 1.22711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.20259186D-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= 1.01250390D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 0.00000 0.00000 0.00000 0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 0.00000 0.00000 0.00000 0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 -0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 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0.00000 0.00000 0.82156 D67 -0.24333 0.00000 0.00000 -0.00000 -0.00000 -0.24333 D68 2.90671 0.00000 0.00000 0.00000 0.00000 2.90671 D69 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D70 3.13022 -0.00000 0.00000 -0.00000 -0.00000 3.13022 D71 -3.13245 0.00000 0.00000 0.00000 0.00000 -3.13245 D72 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D73 -3.13318 0.00000 0.00000 0.00000 0.00000 -3.13318 D74 0.01516 0.00000 0.00000 0.00000 0.00000 0.01516 D75 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D76 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D77 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13289 D78 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D79 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D80 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D81 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D83 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D84 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D85 0.00497 -0.00000 0.00000 -0.00000 -0.00000 0.00497 D86 3.13598 0.00000 0.00000 -0.00000 -0.00000 3.13598 D87 -3.13461 -0.00000 0.00000 -0.00000 -0.00000 -3.13461 D88 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D89 -3.11520 -0.00000 0.00000 -0.00000 -0.00000 -3.11520 D90 0.02624 -0.00000 0.00000 -0.00000 -0.00000 0.02624 D91 0.02430 -0.00000 0.00000 -0.00000 -0.00000 0.02430 D92 -3.11745 0.00000 0.00000 -0.00000 -0.00000 -3.11745 D93 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D95 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D96 3.13773 -0.00000 0.00000 -0.00000 -0.00000 3.13773 D97 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D98 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D101 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D102 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00200 D103 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D104 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D105 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D106 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D107 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D108 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D111 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D112 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00147 D113 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D114 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D120 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 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=-3.419897D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7576 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7117 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3585 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3425 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4103 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3607 -DE/DX = 0.0 ! ! R8 R(5,12) 1.448 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3468 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2999 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3773 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3282 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3238 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3551 -DE/DX = 0.0 ! ! R15 R(9,31) 1.169 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5587 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5459 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5296 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5248 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5009 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0964 -DE/DX = 0.0 ! ! R22 R(12,33) 1.094 -DE/DX = 0.0 ! ! R23 R(12,34) 1.091 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3947 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3965 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0908 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0931 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3849 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3908 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0849 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3766 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4641 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3876 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3868 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0816 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0808 -DE/DX = 0.0 ! ! R40 R(24,26) 1.404 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4036 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0809 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3835 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0859 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3847 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0846 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4044 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0849 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4032 -DE/DX = 0.0 ! ! R50 R(29,48) 1.085 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4242 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.1743 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8984 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.7645 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5064 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.996 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8791 -DE/DX = 0.0 ! ! A7 A(5,7,25) 101.9378 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2407 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8131 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7858 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.8063 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1677 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.625 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.57 -DE/DX = 0.0 ! ! A15 A(10,11,14) 110.9511 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1139 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9819 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5066 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.4321 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6741 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7832 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9214 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.502 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5738 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1294 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8693 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7412 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.984 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2733 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.1716 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7369 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4674 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.62 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.4273 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3505 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8266 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.994 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1778 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0337 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1591 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8033 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2359 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.6993 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.0637 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6239 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.1765 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.1995 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2307 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0913 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6779 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4537 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6359 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9105 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.727 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.372 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8989 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.494 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6167 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.8866 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5306 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4667 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0028 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.6342 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.7607 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.6051 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.572 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.182 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.2439 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9886 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1234 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8878 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8987 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.6751 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4262 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9405 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4094 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.65 -DE/DX = 0.0 ! ! A78 A(27,29,30) 120.0105 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3831 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.6064 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.5566 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1571 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2863 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9792 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.022 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4358 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.132 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3861 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.8379 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.215 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -45.3195 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 76.434 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1199 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9733 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.3362 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0212 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.8334 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7479 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.8947 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0825 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.3708 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.1207 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3274 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.1641 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3521 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.1947 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0444 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.938 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.3033 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.1847 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.09 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4291 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4782 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9544 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.4528 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.6364 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.1529 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.4461 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.3569 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.8538 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.6598 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.2509 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.0403 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.6355 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.9308 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.2595 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.5941 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.8396 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.4891 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.2619 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.8281 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.8432 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.6529 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.8923 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.7011 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.7537 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.9518 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.5934 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.1187 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.0669 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1085 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.8813 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.9331 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.8915 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.2843 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5301 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.5115 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 102.2515 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.2648 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4119 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 47.0718 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -13.9416 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.5421 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.089 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.3483 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4762 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2169 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.5179 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.8683 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0555 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5582 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.5015 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.357 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2294 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6291 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.08 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9477 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6848 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3429 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2848 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.6786 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.6 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2062 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -178.488 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 1.5034 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 1.3921 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -178.6165 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9572 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.079 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1851 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7787 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8951 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0683 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0777 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9589 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.9814 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.1146 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.0101 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.8769 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.9585 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1142 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0332 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8941 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0239 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9528 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.8446 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.0843 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.022 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.9933 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.904 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0807 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0352 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9408 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9647 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0114 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0124 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9636 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9724 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0516 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749512 -1.472897 2.591664 2 9 0 -3.556753 -1.012210 1.734253 3 9 0 -6.955567 -0.992646 -1.493797 4 8 0 -0.810246 0.377283 -1.214067 5 7 0 -2.235621 1.998448 0.849179 6 7 0 1.595688 -1.030317 0.201465 7 7 0 -2.017949 2.782756 -0.241231 8 7 0 -3.912013 3.418887 0.836699 9 7 0 8.778248 0.623467 -1.724934 10 6 0 -1.520870 -0.153327 -0.117484 11 6 0 -0.845206 -1.510787 0.243363 12 6 0 -1.409801 0.829737 1.070457 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756612 -2.417714 -0.979192 15 6 0 0.511450 -1.321221 0.856838 16 6 0 -3.938724 -0.807459 0.446721 17 6 0 -3.444479 -0.186693 -1.787141 18 6 0 2.682266 -0.902062 1.038022 19 6 0 -5.273558 -1.016221 0.142528 20 6 0 -4.773422 -0.384853 -2.146439 21 6 0 -3.372121 2.383636 1.460537 22 6 0 2.406595 -1.104597 2.371479 23 6 0 -5.667465 -0.797250 -1.169843 24 6 0 3.989624 -0.576474 0.465083 25 6 0 -3.052092 3.614795 -0.192047 26 6 0 5.137300 -0.464392 1.265934 27 6 0 4.112197 -0.369039 -0.917646 28 6 0 6.366366 -0.156428 0.710283 29 6 0 5.337373 -0.060803 -1.484608 30 6 0 6.477968 0.048459 -0.674589 31 6 0 7.741155 0.364458 -1.251628 32 1 0 -1.489421 -1.977497 0.997827 33 1 0 -0.366615 1.145279 1.165275 34 1 0 -1.728067 0.376281 2.010276 35 1 0 -0.107646 -1.970309 -1.733199 36 1 0 -1.745554 -2.573576 -1.417948 37 1 0 -0.345412 -3.391303 -0.703502 38 1 0 -1.053966 1.317884 -1.280980 39 1 0 -2.721839 0.130886 -2.531347 40 1 0 -5.976835 -1.334806 0.901657 41 1 0 -5.117812 -0.224571 -3.161369 42 1 0 -3.750060 1.889224 2.345114 43 1 0 3.078934 -1.066115 3.216766 44 1 0 -3.177400 4.395988 -0.928546 45 1 0 5.071039 -0.621848 2.338292 46 1 0 3.225984 -0.453632 -1.537170 47 1 0 7.247358 -0.072892 1.337909 48 1 0 5.422590 0.097774 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509945 4.262227 6.302374 0.000000 5 N 4.898725 3.404821 6.059214 2.986110 0.000000 6 N 2.573896 5.375632 8.717758 3.126275 4.926650 7 N 5.813323 4.546672 6.340556 2.862037 1.360704 8 N 6.981352 4.535023 5.844319 4.803951 2.197292 9 N 9.353522 12.914862 15.818286 9.605250 11.393943 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134297 6.373595 2.385401 3.822956 12 C 3.504116 2.905649 6.375893 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420968 2.836822 14 C 3.988998 4.144758 6.381432 2.805361 5.003288 15 C 1.757641 4.173203 7.835164 2.986711 4.308904 16 C 5.198379 1.358515 3.591831 3.734863 3.306908 17 C 6.198210 3.618605 3.614326 2.754208 3.631303 18 C 2.544640 6.278712 9.965246 4.348134 5.712637 19 C 6.517990 2.341159 2.346757 4.868609 4.337816 20 C 7.357735 4.115050 2.357353 4.142092 4.592851 21 C 5.756748 3.411858 5.741816 4.212144 1.346759 22 C 1.711739 5.998008 10.129312 5.039859 5.787612 23 C 7.468804 3.596538 1.342510 4.997405 4.865175 24 C 3.977970 7.664754 11.126887 5.173776 6.747697 25 C 6.934397 5.037310 6.177393 4.068400 2.088864 26 C 4.693328 8.723874 12.415015 6.498625 7.784550 27 C 4.984116 8.139965 11.100281 4.987516 7.001532 28 C 6.068092 10.012451 13.528900 7.449278 8.868876 29 C 6.297498 9.506404 12.328211 6.169144 8.187631 30 C 6.767432 10.374158 13.498698 7.315547 9.058197 31 C 8.187175 11.766623 14.761233 8.551493 10.325665 32 H 2.794237 2.397491 6.087436 3.301325 4.048092 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145770 2.312615 6.440439 3.352430 2.058442 35 H 4.436956 4.983726 6.921500 2.504862 5.191145 36 H 4.849107 3.956599 5.445119 3.102247 5.126737 37 H 3.967021 4.681393 7.076176 3.831317 5.918878 38 H 5.102781 4.559047 6.341351 0.973965 2.529239 39 H 6.392781 4.494340 4.501475 2.334551 3.892577 40 H 6.936782 2.579551 2.610209 5.839621 5.010990 41 H 8.311511 5.198500 2.597706 4.765431 5.416026 42 H 5.622348 2.971336 5.772148 4.857596 2.131497 43 H 2.445900 6.799491 11.085396 6.069712 6.575827 44 H 7.890268 6.040117 6.605409 4.672785 3.129768 45 H 4.411811 8.657716 12.627813 6.943129 7.903840 46 H 4.921289 7.551141 10.195901 4.133518 6.444880 47 H 6.764165 10.852107 14.511636 8.464055 9.718858 48 H 7.126625 10.012741 12.471291 6.381491 8.593399 6 7 8 9 10 6 N 0.000000 7 N 5.271990 0.000000 8 N 7.108706 2.270258 0.000000 9 N 7.618083 11.109536 13.244586 0.000000 10 C 3.253271 2.980434 4.403265 10.452710 0.000000 11 C 2.488086 4.477128 5.836012 10.051871 1.558663 12 C 3.639768 2.429950 3.608241 10.566603 1.545948 13 C 4.677496 3.326720 4.136433 11.873859 1.529561 14 C 2.975254 5.401893 6.878948 10.035859 2.540488 15 C 1.299888 4.944314 6.483521 8.876221 2.538425 16 C 5.544325 4.129443 4.244384 12.980178 2.567535 17 C 5.483570 3.639018 4.483674 12.249705 2.547379 18 C 1.377290 6.107896 7.886421 6.864559 4.422912 19 C 6.869514 5.017817 4.691041 14.269872 3.859386 20 C 6.818713 4.610444 4.910150 13.595666 3.840489 21 C 6.157878 2.211129 1.323783 12.683725 3.514748 22 C 2.317767 6.443164 7.921001 7.769477 4.746033 23 C 7.395147 5.195934 4.988350 14.526018 4.326239 24 C 2.450795 6.919121 8.862103 5.400644 5.557335 25 C 6.582840 1.328216 1.355051 12.298566 4.068039 26 C 3.741173 8.000819 9.856681 4.835828 6.807483 27 C 2.832404 6.926041 9.045112 4.838266 5.693701 28 C 4.876674 8.935375 10.883195 3.515066 7.930555 29 C 4.216990 7.983269 10.151248 3.516476 6.993789 30 C 5.076207 8.935590 11.027033 2.593289 8.020753 31 C 6.467119 10.104908 12.226485 1.169046 9.345559 32 H 3.324040 4.947183 5.917422 10.936337 2.138342 33 H 3.084280 2.717811 4.224583 9.604901 2.159665 34 H 4.037036 3.308239 3.924838 11.153275 2.202448 35 H 2.743694 5.335434 7.079620 9.256719 2.812323 36 H 4.020951 5.490824 6.759185 11.002988 2.756682 37 H 3.187646 6.413274 7.840380 10.020123 3.494225 38 H 3.838276 2.038673 4.131247 9.866699 1.932921 39 H 5.240010 3.573865 4.855018 11.538846 2.711059 40 H 7.610919 5.825229 5.183176 15.114440 4.721246 41 H 7.551753 5.213480 5.541957 13.995821 4.712569 42 H 6.457242 3.238486 2.154394 13.233516 3.899448 43 H 3.360556 7.262903 8.640214 7.730283 5.754007 44 H 7.314648 2.102199 2.147201 12.561993 4.908989 45 H 4.100114 8.276414 9.963812 5.639504 7.050079 46 H 2.452199 6.297023 8.460653 5.658890 4.963700 47 H 5.843761 9.823153 11.703644 3.494216 8.888558 48 H 4.849093 8.241508 10.472132 3.496449 7.363033 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840832 4.498466 17 C 3.554208 3.652248 1.396526 3.585368 4.891538 18 C 3.666754 4.443556 5.892078 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860580 5.836916 20 C 4.733895 4.810156 2.440669 4.650780 6.150311 21 C 4.799306 2.533271 3.409325 5.987163 5.401160 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612280 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016398 6.502306 6.177640 26 C 6.158812 6.676639 8.310785 6.602595 4.722288 27 C 5.217986 5.990165 7.112417 5.282628 4.125630 28 C 7.352488 7.846720 9.432077 7.661890 5.971454 29 C 6.581233 7.269510 8.390758 6.553406 5.510041 30 C 7.543391 8.116185 9.476993 7.649440 6.310358 31 C 8.914995 9.452436 10.782006 8.945767 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896847 4.205598 3.037658 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700145 3.759547 3.739742 39 H 3.730397 3.896516 2.129708 3.573047 4.903323 40 H 5.176672 5.056831 3.427832 5.653407 6.488454 41 H 5.612640 5.724445 3.426226 5.347134 7.002658 42 H 4.941216 2.867765 3.712231 6.209788 5.539169 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810885 7.231135 7.034321 45 H 6.338840 6.761345 8.540903 6.942071 4.844964 46 H 4.567545 5.471495 6.301937 4.475492 3.721918 47 H 8.291874 8.708195 10.399957 8.656251 6.867475 48 H 7.049920 7.769069 8.674545 6.855082 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395871 4.142370 6.901443 4.112376 4.757987 22 C 6.637473 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931733 7.777552 1.464053 9.279222 9.145914 25 C 4.555268 4.141207 7.402562 5.147150 4.772819 26 C 9.119376 9.112919 2.504135 10.485825 10.482033 27 C 8.177471 7.608720 2.480616 9.467587 8.970195 28 C 10.328998 10.123770 3.773060 11.685437 11.502518 29 C 9.504394 8.787963 3.757788 10.777396 10.137613 30 C 10.511774 9.987392 4.271285 11.827915 11.355521 31 C 11.860748 11.211999 5.695518 13.161789 12.568881 32 H 2.769801 3.845163 4.308265 3.996910 4.817426 33 H 4.133941 4.468126 3.674707 5.458588 5.720900 34 H 2.955156 4.205162 4.693663 4.242412 5.208819 35 H 4.558666 3.783999 4.074853 5.578108 4.945089 36 H 3.377300 2.952940 5.332104 4.160199 3.806467 37 H 4.572872 4.587811 4.289062 5.535649 5.543292 38 H 3.977922 2.869582 4.925988 5.027860 4.181230 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303269 4.634473 7.132642 3.951461 5.137387 43 H 7.549011 8.268457 2.220627 8.900424 9.533497 44 H 5.435699 4.670062 8.140786 5.901956 5.185266 45 H 9.208058 9.472201 2.734129 10.582420 10.820462 46 H 7.442719 6.680480 2.669893 8.682172 8.022869 47 H 11.245543 11.139760 4.649465 12.613174 12.519471 48 H 9.872265 8.904764 4.627747 11.087069 10.215585 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722874 8.821896 0.000000 24 C 7.996778 2.533622 9.796994 0.000000 25 C 2.085475 7.657779 5.221341 8.220968 0.000000 26 C 8.975487 3.014771 11.080918 1.403953 9.264535 27 C 8.321537 3.777363 9.792280 1.403565 8.229487 28 C 10.092221 4.397543 12.196664 2.425998 10.185464 29 C 9.513382 4.954632 11.033943 2.425622 9.250073 30 C 10.345822 5.213842 12.184910 2.807356 10.186934 31 C 11.616273 6.613815 13.459098 4.231599 11.321730 32 H 4.772645 4.222299 4.852610 5.680371 5.927181 33 H 3.264011 3.769292 6.109436 4.736193 3.892636 34 H 2.652282 4.406687 5.197037 5.998945 4.134156 35 H 6.309800 4.890731 5.710081 4.854157 6.499100 36 H 5.958635 5.810163 4.312571 6.358183 6.442499 37 H 6.869785 4.717846 5.938925 5.299187 7.528154 38 H 3.745074 5.584295 5.076467 5.663491 3.233277 39 H 4.629566 7.201733 3.375180 7.383948 4.209396 40 H 4.574242 8.514415 2.162356 10.004797 5.852252 41 H 5.586788 9.381021 2.143888 9.809199 5.274922 42 H 1.081554 6.846025 4.821671 8.337679 3.146735 43 H 7.523378 1.080755 9.788468 2.939534 8.433291 44 H 3.129727 8.504563 5.764405 8.833674 1.080923 45 H 9.005017 2.708027 11.298373 2.163429 9.504579 46 H 7.782758 4.046318 8.907662 2.146451 7.601032 47 H 10.900591 5.056251 13.175969 3.410023 11.046197 48 H 9.934459 5.899852 11.211956 3.409771 9.474775 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788662 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717377 2.451624 2.452201 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735351 5.166380 6.872736 6.404061 7.171919 34 H 6.956582 6.575478 8.215449 7.894663 8.640311 35 H 6.226720 4.586531 7.153573 5.775486 6.968958 36 H 7.682809 6.278816 8.727842 7.515739 8.663369 37 H 6.519633 5.389825 7.583612 6.632978 7.641420 38 H 6.927846 5.446739 7.823047 6.541518 7.662191 39 H 8.748701 7.039745 9.653300 8.129164 9.385670 40 H 11.154116 10.297142 12.400799 11.633084 12.630126 41 H 11.172549 9.499907 12.119435 10.590054 11.862577 42 H 9.256852 8.806841 10.449854 10.052404 10.822179 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877917 8.708835 10.700173 9.626710 10.592054 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392732 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156554 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496295 3.322719 0.000000 34 H 10.015304 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705939 0.000000 36 H 9.932640 2.501377 4.733328 4.522685 1.773713 37 H 8.933014 2.490406 4.906461 4.844689 1.770885 38 H 8.846696 4.030152 2.546843 3.489039 3.451411 39 H 10.543552 4.291760 4.499010 4.655550 3.447618 40 H 13.989545 4.534224 6.139616 4.712631 6.464806 41 H 13.013343 5.791104 6.570405 6.212674 5.494455 42 H 12.137111 4.677308 3.659668 2.547464 6.692968 43 H 6.614332 5.159861 4.579376 5.161722 5.956006 44 H 11.643558 6.868879 4.780345 5.186066 7.113409 45 H 4.581467 6.831857 5.836677 6.879804 6.724148 46 H 4.597561 5.566275 4.771425 6.149451 3.667673 47 H 2.672229 8.948435 7.712738 9.011775 8.193167 48 H 2.672943 8.043782 6.960581 8.488087 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083326 4.625391 2.398789 0.000000 40 H 4.981852 6.206339 6.002941 4.952652 0.000000 41 H 4.464243 6.232585 4.736019 2.502791 4.298688 42 H 6.172136 6.983528 4.554548 5.284777 4.175700 43 H 6.857747 5.700977 6.556983 8.253641 9.350875 44 H 7.131936 8.289312 3.756048 4.579039 6.635396 45 H 8.023997 6.801495 7.374102 9.220030 11.163680 46 H 5.405975 4.698913 4.639168 6.058602 9.561183 47 H 9.732453 8.534012 8.815034 10.695680 13.291427 48 H 7.733718 6.990715 6.712419 8.144530 11.997705 41 42 43 44 45 41 H 0.000000 42 H 6.054770 0.000000 43 H 10.419954 7.491926 0.000000 44 H 5.486371 4.162770 9.282235 0.000000 45 H 11.585197 9.171550 2.222065 10.192529 0.000000 46 H 8.503495 8.320234 4.795484 8.055592 4.295547 47 H 13.159178 11.216397 4.678927 11.566472 2.457333 48 H 10.562771 10.552444 6.336886 9.750822 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933909 0.0607891 0.0595260 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58781 -24.55109 -24.53960 -18.99477 -14.29359 Alpha occ. eigenvalues -- -14.23114 -14.20294 -14.19507 -14.19136 -10.16811 Alpha occ. eigenvalues -- -10.16450 -10.15537 -10.14078 -10.14003 -10.12671 Alpha occ. eigenvalues -- -10.12136 -10.11754 -10.11268 -10.10742 -10.10616 Alpha occ. eigenvalues -- -10.10030 -10.10026 -10.09328 -10.09168 -10.08917 Alpha occ. eigenvalues -- -10.08740 -10.08732 -10.08642 -10.08153 -10.08076 Alpha occ. eigenvalues -- -10.06159 -7.94190 -5.85326 -5.84925 -5.84533 Alpha occ. eigenvalues -- -1.22180 -1.21420 -1.05858 -1.01523 -0.94457 Alpha occ. eigenvalues -- -0.88658 -0.86786 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-0.610249 5 N -0.265099 6 N -0.473522 7 N -0.334488 8 N -0.501128 9 N -0.508458 10 C 0.295298 11 C -0.121603 12 C -0.105267 13 C -0.021611 14 C -0.377771 15 C 0.062123 16 C 0.380986 17 C -0.151919 18 C 0.293886 19 C -0.282290 20 C -0.215183 21 C 0.251924 22 C -0.406863 23 C 0.427343 24 C 0.066307 25 C 0.209882 26 C -0.159008 27 C -0.151990 28 C -0.136764 29 C -0.131556 30 C 0.063096 31 C 0.264210 32 H 0.135162 33 H 0.179695 34 H 0.158684 35 H 0.164362 36 H 0.130444 37 H 0.139520 38 H 0.358394 39 H 0.162406 40 H 0.190341 41 H 0.173521 42 H 0.192961 43 H 0.194124 44 H 0.175879 45 H 0.142064 46 H 0.173282 47 H 0.175571 48 H 0.176421 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.278004 2 F -0.335560 3 F -0.325562 4 O -0.251856 5 N -0.265099 6 N -0.473522 7 N -0.334488 8 N -0.501128 9 N -0.508458 10 C 0.295298 11 C 0.013559 12 C 0.233111 13 C -0.021611 14 C 0.056555 15 C 0.062123 16 C 0.380986 17 C 0.010487 18 C 0.293886 19 C -0.091949 20 C -0.041662 21 C 0.444885 22 C -0.212739 23 C 0.427343 24 C 0.066307 25 C 0.385761 26 C -0.016944 27 C 0.021292 28 C 0.038807 29 C 0.044865 30 C 0.063096 31 C 0.264210 Electronic spatial extent (au): = 17525.4013 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9585 Y= -2.5676 Z= 4.2980 Tot= 7.0464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.4946 YY= -188.0445 ZZ= -167.8315 XY= -0.5267 XZ= 25.4401 YZ= -4.4050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0378 YY= 14.4124 ZZ= 34.6254 XY= -0.5267 XZ= 25.4401 YZ= -4.4050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -616.5072 YYY= 26.9600 ZZZ= -43.5856 XYY= 8.6327 XXY= -102.2203 XXZ= 209.3390 XZZ= -26.9800 YZZ= 15.9008 YYZ= -38.8082 XYZ= 29.5480 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26219.5530 YYYY= -2557.3805 ZZZZ= -2013.6644 XXXY= -72.8384 XXXZ= 1773.7789 YYYX= 512.6799 YYYZ= -22.2124 ZZZX= 96.4772 ZZZY= 67.9521 XXYY= -3812.5889 XXZZ= -3503.3970 YYZZ= -787.5495 XXYZ= 21.6489 YYXZ= 68.2560 ZZXY= 53.7212 N-N= 3.103292374083D+03 E-N=-1.040894825209D+04 KE= 1.783685353276D+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=toluene)\\gaussian input\\0,1\S,0.749512152 4,-1.4728974367,2.5916643395\F,-3.5567526673,-1.0122100718,1.734253225 5\F,-6.9555667503,-0.9926464206,-1.4937972252\O,-0.8102464875,0.377283 1486,-1.2140672389\N,-2.2356206296,1.9984476509,0.8491787962\N,1.59568 82936,-1.0303170319,0.2014653673\N,-2.0179490169,2.782756059,-0.241231 2347\N,-3.9120125384,3.4188871244,0.8366990521\N,8.778248377,0.6234669 333,-1.7249337567\C,-1.5208697477,-0.1533269767,-0.1174839643\C,-0.845 2057256,-1.510787318,0.2433634689\C,-1.4098005342,0.8297369695,1.07045 74545\C,-2.986927074,-0.3904823354,-0.4835292459\C,-0.756611939,-2.417 7141781,-0.9791921105\C,0.5114502552,-1.3212206257,0.8568377862\C,-3.9 387240324,-0.8074586647,0.4467212633\C,-3.4444785283,-0.1866932425,-1. 7871407051\C,2.6822658105,-0.9020620937,1.0380217757\C,-5.2735581776,- 1.0162209023,0.1425277761\C,-4.7734217523,-0.3848526839,-2.1464389421\ C,-3.3721205224,2.3836355302,1.460536524\C,2.4065947294,-1.1045970527, 2.3714789944\C,-5.6674647665,-0.7972503963,-1.1698425783\C,3.989623740 4,-0.576473996,0.4650834802\C,-3.0520921153,3.6147945104,-0.1920473978 \C,5.1372998523,-0.4643916003,1.2659338642\C,4.1121969668,-0.369039239 5,-0.9176462485\C,6.3663664554,-0.1564275832,0.7102833135\C,5.33737315 16,-0.0608029368,-1.4846081779\C,6.4779675298,0.0484593311,-0.67458891 45\C,7.7411545622,0.3644582066,-1.2516275663\H,-1.4894206674,-1.977497 437,0.9978271054\H,-0.3666152194,1.1452790499,1.1652754002\H,-1.728066 7244,0.3762807112,2.0102764211\H,-0.1076455938,-1.970308924,-1.7331992 837\H,-1.7455540236,-2.5735755754,-1.4179484342\H,-0.3454116571,-3.391 3031905,-0.7035017786\H,-1.0539661456,1.3178844214,-1.2809797482\H,-2. 7218394146,0.1308856459,-2.5313473282\H,-5.9768348117,-1.3348061316,0. 9016565821\H,-5.1178123466,-0.2245714361,-3.1613690871\H,-3.7500598582 ,1.8892243666,2.3451141176\H,3.0789337102,-1.0661148722,3.2167661549\H ,-3.1773995186,4.3959875132,-0.9285457339\H,5.0710393068,-0.6218482451 ,2.3382916126\H,3.2259841306,-0.4536320778,-1.5371698024\H,7.247358318 9,-0.0728916037,1.3379089194\H,5.4225896432,0.097774108,-2.5546082917\ \Version=ES64L-G16RevA.03\HF=-1795.2819255\RMSD=1.784e-09\RMSF=2.395e- 06\Dipole=-1.9508121,-1.0101574,1.6909531\Quadrupole=-36.458377,10.715 2485,25.7431285,-0.3916166,18.9140572,-3.2750192\PG=C01 [X(C22H17F2N5O 1S1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 16 hours 32 minutes 52.7 seconds. Elapsed time: 0 days 4 hours 8 minutes 34.7 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 13 23:57:10 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-86734.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7495121524,-1.4728974367,2.5916643395 F,0,-3.5567526673,-1.0122100718,1.7342532255 F,0,-6.9555667503,-0.9926464206,-1.4937972252 O,0,-0.8102464875,0.3772831486,-1.2140672389 N,0,-2.2356206296,1.9984476509,0.8491787962 N,0,1.5956882936,-1.0303170319,0.2014653673 N,0,-2.0179490169,2.782756059,-0.2412312347 N,0,-3.9120125384,3.4188871244,0.8366990521 N,0,8.778248377,0.6234669333,-1.7249337567 C,0,-1.5208697477,-0.1533269767,-0.1174839643 C,0,-0.8452057256,-1.510787318,0.2433634689 C,0,-1.4098005342,0.8297369695,1.0704574545 C,0,-2.986927074,-0.3904823354,-0.4835292459 C,0,-0.756611939,-2.4177141781,-0.9791921105 C,0,0.5114502552,-1.3212206257,0.8568377862 C,0,-3.9387240324,-0.8074586647,0.4467212633 C,0,-3.4444785283,-0.1866932425,-1.7871407051 C,0,2.6822658105,-0.9020620937,1.0380217757 C,0,-5.2735581776,-1.0162209023,0.1425277761 C,0,-4.7734217523,-0.3848526839,-2.1464389421 C,0,-3.3721205224,2.3836355302,1.460536524 C,0,2.4065947294,-1.1045970527,2.3714789944 C,0,-5.6674647665,-0.7972503963,-1.1698425783 C,0,3.9896237404,-0.576473996,0.4650834802 C,0,-3.0520921153,3.6147945104,-0.1920473978 C,0,5.1372998523,-0.4643916003,1.2659338642 C,0,4.1121969668,-0.3690392395,-0.9176462485 C,0,6.3663664554,-0.1564275832,0.7102833135 C,0,5.3373731516,-0.0608029368,-1.4846081779 C,0,6.4779675298,0.0484593311,-0.6745889145 C,0,7.7411545622,0.3644582066,-1.2516275663 H,0,-1.4894206674,-1.977497437,0.9978271054 H,0,-0.3666152194,1.1452790499,1.1652754002 H,0,-1.7280667244,0.3762807112,2.0102764211 H,0,-0.1076455938,-1.970308924,-1.7331992837 H,0,-1.7455540236,-2.5735755754,-1.4179484342 H,0,-0.3454116571,-3.3913031905,-0.7035017786 H,0,-1.0539661456,1.3178844214,-1.2809797482 H,0,-2.7218394146,0.1308856459,-2.5313473282 H,0,-5.9768348117,-1.3348061316,0.9016565821 H,0,-5.1178123466,-0.2245714361,-3.1613690871 H,0,-3.7500598582,1.8892243666,2.3451141176 H,0,3.0789337102,-1.0661148722,3.2167661549 H,0,-3.1773995186,4.3959875132,-0.9285457339 H,0,5.0710393068,-0.6218482451,2.3382916126 H,0,3.2259841306,-0.4536320778,-1.5371698024 H,0,7.2473583189,-0.0728916037,1.3379089194 H,0,5.4225896432,0.097774108,-2.5546082917 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7576 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7117 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3585 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3425 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4103 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.974 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3607 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.448 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3468 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2999 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3773 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3282 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3238 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3551 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.169 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5587 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5459 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5296 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5248 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5009 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0964 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.094 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.091 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3947 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3965 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0908 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0931 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0922 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3849 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3908 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0849 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3766 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4641 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3876 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0828 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3868 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0837 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0816 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0808 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.404 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4036 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0809 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3835 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0859 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3847 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0846 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4044 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0849 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4032 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.085 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4242 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.1743 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 106.8984 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.7645 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.5064 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.996 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.8791 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 101.9378 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.2407 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 106.8131 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.7858 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.8063 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1677 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.625 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.57 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 110.9511 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 112.1139 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 105.9819 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.5066 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.4321 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.6741 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.7832 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.9214 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.502 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.5738 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 112.1294 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.8693 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.7412 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.984 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.2733 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.1716 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7369 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.4674 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.62 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.4273 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.3505 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.8266 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.994 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.1778 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.0337 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.1591 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.8033 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2359 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.6993 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 120.0637 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.6239 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.1765 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.1995 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.2307 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0913 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.6779 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4537 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.6359 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.9105 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.727 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.372 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.8989 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.494 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.6167 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.8866 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5306 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4667 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0028 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.6342 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.7607 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.6051 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 115.572 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.182 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.2439 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9886 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.1234 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.8878 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.8987 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.6751 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.4262 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9405 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.4094 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.65 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 120.0105 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3831 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.6064 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.5566 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1571 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.2863 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9792 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.022 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.4358 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.132 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3861 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) -179.8379 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -164.215 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -45.3195 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 76.434 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 172.1199 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.9733 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -59.3362 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.0212 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 177.8334 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 109.7479 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -130.8947 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -13.0825 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.3708 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.1207 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -171.3274 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 9.1641 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.3521 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.1947 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.0444 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) 179.938 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.3033 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.1847 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 1.09 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.4291 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4782 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) -179.9544 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -53.4528 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 70.6364 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -172.1529 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.4461 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -47.3569 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 69.8538 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.6598 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -169.2509 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -52.0403 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 73.6355 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -45.9308 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.2595 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -169.5941 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 70.8396 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -49.4891 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -48.2619 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -167.8281 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 71.8432 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -174.6529 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 4.8923 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 67.7011 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -112.7537 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -53.9518 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 125.5934 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.1187 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.0669 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.1085 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -60.8813 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.9331 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.8915 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -179.2843 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.5301 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.5115 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 102.2515 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -77.2648 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -133.4119 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 47.0718 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -13.9416 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 166.5421 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.089 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.3483 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.4762 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2169 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.5179 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.8683 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.0555 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.5582 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.5015 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.357 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.2294 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.6291 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.08 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9477 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.6848 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.3429 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.2848 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.6786 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.6 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.2062 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -178.488 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 1.5034 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 1.3921 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -178.6165 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.9572 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.079 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1851 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.7787 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.8951 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0683 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.0777 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9589 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) 179.9814 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.1146 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) -0.0101 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.8769 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) -179.9585 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.1142 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) 0.0332 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.8941 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0239 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9528 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.8446 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.0843 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.022 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) 179.9933 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.904 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0807 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0352 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9408 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.9647 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.0114 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) -0.0124 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9636 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9724 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0516 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 0.749512 -1.472897 2.591664 2 9 0 -3.556753 -1.012210 1.734253 3 9 0 -6.955567 -0.992646 -1.493797 4 8 0 -0.810246 0.377283 -1.214067 5 7 0 -2.235621 1.998448 0.849179 6 7 0 1.595688 -1.030317 0.201465 7 7 0 -2.017949 2.782756 -0.241231 8 7 0 -3.912013 3.418887 0.836699 9 7 0 8.778248 0.623467 -1.724934 10 6 0 -1.520870 -0.153327 -0.117484 11 6 0 -0.845206 -1.510787 0.243363 12 6 0 -1.409801 0.829737 1.070457 13 6 0 -2.986927 -0.390482 -0.483529 14 6 0 -0.756612 -2.417714 -0.979192 15 6 0 0.511450 -1.321221 0.856838 16 6 0 -3.938724 -0.807459 0.446721 17 6 0 -3.444479 -0.186693 -1.787141 18 6 0 2.682266 -0.902062 1.038022 19 6 0 -5.273558 -1.016221 0.142528 20 6 0 -4.773422 -0.384853 -2.146439 21 6 0 -3.372121 2.383636 1.460537 22 6 0 2.406595 -1.104597 2.371479 23 6 0 -5.667465 -0.797250 -1.169843 24 6 0 3.989624 -0.576474 0.465083 25 6 0 -3.052092 3.614795 -0.192047 26 6 0 5.137300 -0.464392 1.265934 27 6 0 4.112197 -0.369039 -0.917646 28 6 0 6.366366 -0.156428 0.710283 29 6 0 5.337373 -0.060803 -1.484608 30 6 0 6.477968 0.048459 -0.674589 31 6 0 7.741155 0.364458 -1.251628 32 1 0 -1.489421 -1.977497 0.997827 33 1 0 -0.366615 1.145279 1.165275 34 1 0 -1.728067 0.376281 2.010276 35 1 0 -0.107646 -1.970309 -1.733199 36 1 0 -1.745554 -2.573576 -1.417948 37 1 0 -0.345412 -3.391303 -0.703502 38 1 0 -1.053966 1.317884 -1.280980 39 1 0 -2.721839 0.130886 -2.531347 40 1 0 -5.976835 -1.334806 0.901657 41 1 0 -5.117812 -0.224571 -3.161369 42 1 0 -3.750060 1.889224 2.345114 43 1 0 3.078934 -1.066115 3.216766 44 1 0 -3.177400 4.395988 -0.928546 45 1 0 5.071039 -0.621848 2.338292 46 1 0 3.225984 -0.453632 -1.537170 47 1 0 7.247358 -0.072892 1.337909 48 1 0 5.422590 0.097774 -2.554608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414896 0.000000 3 F 8.734408 4.687497 0.000000 4 O 4.509945 4.262227 6.302374 0.000000 5 N 4.898725 3.404821 6.059214 2.986110 0.000000 6 N 2.573896 5.375632 8.717758 3.126275 4.926650 7 N 5.813323 4.546672 6.340556 2.862037 1.360704 8 N 6.981352 4.535023 5.844319 4.803951 2.197292 9 N 9.353522 12.914862 15.818286 9.605250 11.393943 10 C 3.772981 2.882955 5.668741 1.410329 2.464841 11 C 2.838851 3.134297 6.373595 2.385401 3.822956 12 C 3.504116 2.905649 6.375893 2.404835 1.448043 13 C 4.958772 2.372721 4.139244 2.420968 2.836822 14 C 3.988998 4.144758 6.381432 2.805361 5.003288 15 C 1.757641 4.173203 7.835164 2.986711 4.308904 16 C 5.198379 1.358515 3.591831 3.734863 3.306908 17 C 6.198210 3.618605 3.614326 2.754208 3.631303 18 C 2.544640 6.278712 9.965246 4.348134 5.712637 19 C 6.517990 2.341159 2.346757 4.868609 4.337816 20 C 7.357735 4.115050 2.357353 4.142092 4.592851 21 C 5.756748 3.411858 5.741816 4.212144 1.346759 22 C 1.711739 5.998008 10.129312 5.039859 5.787612 23 C 7.468804 3.596538 1.342510 4.997405 4.865175 24 C 3.977970 7.664754 11.126887 5.173776 6.747697 25 C 6.934397 5.037310 6.177393 4.068400 2.088864 26 C 4.693328 8.723874 12.415015 6.498625 7.784550 27 C 4.984116 8.139965 11.100281 4.987516 7.001532 28 C 6.068092 10.012451 13.528900 7.449278 8.868876 29 C 6.297498 9.506404 12.328211 6.169144 8.187631 30 C 6.767432 10.374158 13.498698 7.315547 9.058197 31 C 8.187175 11.766623 14.761233 8.551493 10.325665 32 H 2.794237 2.397491 6.087436 3.301325 4.048092 33 H 3.183579 3.893003 7.419951 2.539271 2.078700 34 H 3.145770 2.312615 6.440439 3.352430 2.058442 35 H 4.436956 4.983726 6.921500 2.504862 5.191145 36 H 4.849107 3.956599 5.445119 3.102247 5.126737 37 H 3.967021 4.681393 7.076176 3.831317 5.918878 38 H 5.102781 4.559047 6.341351 0.973965 2.529239 39 H 6.392781 4.494340 4.501475 2.334551 3.892577 40 H 6.936782 2.579551 2.610209 5.839621 5.010990 41 H 8.311511 5.198500 2.597706 4.765431 5.416026 42 H 5.622348 2.971336 5.772148 4.857596 2.131497 43 H 2.445900 6.799491 11.085396 6.069712 6.575827 44 H 7.890268 6.040117 6.605409 4.672785 3.129768 45 H 4.411811 8.657716 12.627813 6.943129 7.903840 46 H 4.921289 7.551141 10.195901 4.133518 6.444880 47 H 6.764165 10.852107 14.511636 8.464055 9.718858 48 H 7.126625 10.012741 12.471291 6.381491 8.593399 6 7 8 9 10 6 N 0.000000 7 N 5.271990 0.000000 8 N 7.108706 2.270258 0.000000 9 N 7.618083 11.109536 13.244586 0.000000 10 C 3.253271 2.980434 4.403265 10.452710 0.000000 11 C 2.488086 4.477128 5.836012 10.051871 1.558663 12 C 3.639768 2.429950 3.608241 10.566603 1.545948 13 C 4.677496 3.326720 4.136433 11.873859 1.529561 14 C 2.975254 5.401893 6.878948 10.035859 2.540488 15 C 1.299888 4.944314 6.483521 8.876221 2.538425 16 C 5.544325 4.129443 4.244384 12.980178 2.567535 17 C 5.483570 3.639018 4.483674 12.249705 2.547379 18 C 1.377290 6.107896 7.886421 6.864559 4.422912 19 C 6.869514 5.017817 4.691041 14.269872 3.859386 20 C 6.818713 4.610444 4.910150 13.595666 3.840489 21 C 6.157878 2.211129 1.323783 12.683725 3.514748 22 C 2.317767 6.443164 7.921001 7.769477 4.746033 23 C 7.395147 5.195934 4.988350 14.526018 4.326239 24 C 2.450795 6.919121 8.862103 5.400644 5.557335 25 C 6.582840 1.328216 1.355051 12.298566 4.068039 26 C 3.741173 8.000819 9.856681 4.835828 6.807483 27 C 2.832404 6.926041 9.045112 4.838266 5.693701 28 C 4.876674 8.935375 10.883195 3.515066 7.930555 29 C 4.216990 7.983269 10.151248 3.516476 6.993789 30 C 5.076207 8.935590 11.027033 2.593289 8.020753 31 C 6.467119 10.104908 12.226485 1.169046 9.345559 32 H 3.324040 4.947183 5.917422 10.936337 2.138342 33 H 3.084280 2.717811 4.224583 9.604901 2.159665 34 H 4.037036 3.308239 3.924838 11.153275 2.202448 35 H 2.743694 5.335434 7.079620 9.256719 2.812323 36 H 4.020951 5.490824 6.759185 11.002988 2.756682 37 H 3.187646 6.413274 7.840380 10.020123 3.494225 38 H 3.838276 2.038673 4.131247 9.866699 1.932921 39 H 5.240010 3.573865 4.855018 11.538846 2.711059 40 H 7.610919 5.825229 5.183176 15.114440 4.721246 41 H 7.551753 5.213480 5.541957 13.995821 4.712569 42 H 6.457242 3.238486 2.154394 13.233516 3.899448 43 H 3.360556 7.262903 8.640214 7.730283 5.754007 44 H 7.314648 2.102199 2.147201 12.561993 4.908989 45 H 4.100114 8.276414 9.963812 5.639504 7.050079 46 H 2.452199 6.297023 8.460653 5.658890 4.963700 47 H 5.843761 9.823153 11.703644 3.494216 8.888558 48 H 4.849093 8.241508 10.472132 3.496449 7.363033 11 12 13 14 15 11 C 0.000000 12 C 2.545762 0.000000 13 C 2.523970 2.528070 0.000000 14 C 1.524797 3.895338 3.054449 0.000000 15 C 1.500934 2.891964 3.860246 2.486219 0.000000 16 C 3.178975 3.076509 1.394687 3.840832 4.498466 17 C 3.554208 3.652248 1.396526 3.585368 4.891538 18 C 3.666754 4.443556 5.892078 4.265235 2.218324 19 C 4.457025 4.381465 2.451974 4.860580 5.836916 20 C 4.733895 4.810156 2.440669 4.650780 6.150311 21 C 4.799306 2.533271 3.409325 5.987163 5.401160 22 C 3.907438 4.472044 6.144193 4.791362 2.435700 23 C 5.075477 5.078753 2.796742 5.174817 6.523877 24 C 4.929267 5.612280 7.043204 5.291772 3.578521 25 C 5.597456 3.470963 4.016398 6.502306 6.177640 26 C 6.158812 6.676639 8.310785 6.602595 4.722288 27 C 5.217986 5.990165 7.112417 5.282628 4.125630 28 C 7.352488 7.846720 9.432077 7.661890 5.971454 29 C 6.581233 7.269510 8.390758 6.553406 5.510041 30 C 7.543391 8.116185 9.476993 7.649440 6.310358 31 C 8.914995 9.452436 10.782006 8.945767 7.717238 32 H 1.096379 2.809302 2.637339 2.153928 2.110465 33 H 2.851957 1.093980 3.455887 4.176812 2.636238 34 H 2.731749 1.090952 2.896847 4.205598 3.037658 35 H 2.159156 4.170894 3.513942 1.090805 2.740965 36 H 2.167972 4.229353 2.679560 1.093072 3.440511 37 H 2.163952 4.700748 4.003863 1.092230 2.730222 38 H 3.220029 2.427790 2.700145 3.759547 3.739742 39 H 3.730397 3.896516 2.129708 3.573047 4.903323 40 H 5.176672 5.056831 3.427832 5.653407 6.488454 41 H 5.612640 5.724445 3.426226 5.347134 7.002658 42 H 4.941216 2.867765 3.712231 6.209788 5.539169 43 H 4.943453 5.324437 7.137460 5.843312 3.496614 44 H 6.457746 4.454050 4.810885 7.231135 7.034321 45 H 6.338840 6.761345 8.540903 6.942071 4.844964 46 H 4.567545 5.471495 6.301937 4.475492 3.721918 47 H 8.291874 8.708195 10.399957 8.656251 6.867475 48 H 7.049920 7.769069 8.674545 6.855082 6.145795 16 17 18 19 20 16 C 0.000000 17 C 2.370605 0.000000 18 C 6.648014 6.784563 0.000000 19 C 1.384882 2.785187 8.006877 0.000000 20 C 2.756773 1.390846 8.123766 2.426547 0.000000 21 C 3.395871 4.142370 6.901443 4.112376 4.757987 22 C 6.637473 7.236831 1.376635 7.997549 8.513651 23 C 2.366839 2.386526 8.637341 1.387597 1.386768 24 C 7.931733 7.777552 1.464053 9.279222 9.145914 25 C 4.555268 4.141207 7.402562 5.147150 4.772819 26 C 9.119376 9.112919 2.504135 10.485825 10.482033 27 C 8.177471 7.608720 2.480616 9.467587 8.970195 28 C 10.328998 10.123770 3.773060 11.685437 11.502518 29 C 9.504394 8.787963 3.757788 10.777396 10.137613 30 C 10.511774 9.987392 4.271285 11.827915 11.355521 31 C 11.860748 11.211999 5.695518 13.161789 12.568881 32 H 2.769801 3.845163 4.308265 3.996910 4.817426 33 H 4.133941 4.468126 3.674707 5.458588 5.720900 34 H 2.955156 4.205162 4.693663 4.242412 5.208819 35 H 4.558666 3.783999 4.074853 5.578108 4.945089 36 H 3.377300 2.952940 5.332104 4.160199 3.806467 37 H 4.572872 4.587811 4.289062 5.535649 5.543292 38 H 3.977922 2.869582 4.925988 5.027860 4.181230 39 H 3.351148 1.084854 6.558333 3.869978 2.150147 40 H 2.153824 3.867896 8.670980 1.082761 3.411964 41 H 3.840355 2.165637 8.884543 3.400985 1.083687 42 H 3.303269 4.634473 7.132642 3.951461 5.137387 43 H 7.549011 8.268457 2.220627 8.900424 9.533497 44 H 5.435699 4.670062 8.140786 5.901956 5.185266 45 H 9.208058 9.472201 2.734129 10.582420 10.820462 46 H 7.442719 6.680480 2.669893 8.682172 8.022869 47 H 11.245543 11.139760 4.649465 12.613174 12.519471 48 H 9.872265 8.904764 4.627747 11.087069 10.215585 21 22 23 24 25 21 C 0.000000 22 C 6.811104 0.000000 23 C 4.722874 8.821896 0.000000 24 C 7.996778 2.533622 9.796994 0.000000 25 C 2.085475 7.657779 5.221341 8.220968 0.000000 26 C 8.975487 3.014771 11.080918 1.403953 9.264535 27 C 8.321537 3.777363 9.792280 1.403565 8.229487 28 C 10.092221 4.397543 12.196664 2.425998 10.185464 29 C 9.513382 4.954632 11.033943 2.425622 9.250073 30 C 10.345822 5.213842 12.184910 2.807356 10.186934 31 C 11.616273 6.613815 13.459098 4.231599 11.321730 32 H 4.772645 4.222299 4.852610 5.680371 5.927181 33 H 3.264011 3.769292 6.109436 4.736193 3.892636 34 H 2.652282 4.406687 5.197037 5.998945 4.134156 35 H 6.309800 4.890731 5.710081 4.854157 6.499100 36 H 5.958635 5.810163 4.312571 6.358183 6.442499 37 H 6.869785 4.717846 5.938925 5.299187 7.528154 38 H 3.745074 5.584295 5.076467 5.663491 3.233277 39 H 4.629566 7.201733 3.375180 7.383948 4.209396 40 H 4.574242 8.514415 2.162356 10.004797 5.852252 41 H 5.586788 9.381021 2.143888 9.809199 5.274922 42 H 1.081554 6.846025 4.821671 8.337679 3.146735 43 H 7.523378 1.080755 9.788468 2.939534 8.433291 44 H 3.129727 8.504563 5.764405 8.833674 1.080923 45 H 9.005017 2.708027 11.298373 2.163429 9.504579 46 H 7.782758 4.046318 8.907662 2.146451 7.601032 47 H 10.900591 5.056251 13.175969 3.410023 11.046197 48 H 9.934459 5.899852 11.211956 3.409771 9.474775 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.383544 2.788662 0.000000 29 C 2.787184 1.384743 2.426009 0.000000 30 C 2.413718 2.414592 1.404388 1.403220 0.000000 31 C 3.715531 3.717377 2.451624 2.452201 1.424244 32 H 6.802558 6.134680 8.069224 7.512744 8.389324 33 H 5.735351 5.166380 6.872736 6.404061 7.171919 34 H 6.956582 6.575478 8.215449 7.894663 8.640311 35 H 6.226720 4.586531 7.153573 5.775486 6.968958 36 H 7.682809 6.278816 8.727842 7.515739 8.663369 37 H 6.519633 5.389825 7.583612 6.632978 7.641420 38 H 6.927846 5.446739 7.823047 6.541518 7.662191 39 H 8.748701 7.039745 9.653300 8.129164 9.385670 40 H 11.154116 10.297142 12.400799 11.633084 12.630126 41 H 11.172549 9.499907 12.119435 10.590054 11.862577 42 H 9.256852 8.806841 10.449854 10.052404 10.822179 43 H 2.899084 4.318207 4.232872 5.311697 5.285674 44 H 9.877917 8.708835 10.700173 9.626710 10.592054 45 H 1.085879 3.403590 2.131877 3.873018 3.392080 46 H 3.392732 1.084591 3.873161 2.148265 3.401696 47 H 2.147277 3.873560 1.084914 3.408048 2.157970 48 H 3.872204 2.148183 3.408057 1.085039 2.156554 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.496295 3.322719 0.000000 34 H 10.015304 2.573379 1.777339 0.000000 35 H 8.202848 3.060696 4.263228 4.705939 0.000000 36 H 9.932640 2.501377 4.733328 4.522685 1.773713 37 H 8.933014 2.490406 4.906461 4.844689 1.770885 38 H 8.846696 4.030152 2.546843 3.489039 3.451411 39 H 10.543552 4.291760 4.499010 4.655550 3.447618 40 H 13.989545 4.534224 6.139616 4.712631 6.464806 41 H 13.013343 5.791104 6.570405 6.212674 5.494455 42 H 12.137111 4.677308 3.659668 2.547464 6.692968 43 H 6.614332 5.159861 4.579376 5.161722 5.956006 44 H 11.643558 6.868879 4.780345 5.186066 7.113409 45 H 4.581467 6.831857 5.836677 6.879804 6.724148 46 H 4.597561 5.566275 4.771425 6.149451 3.667673 47 H 2.672229 8.948435 7.712738 9.011775 8.193167 48 H 2.672943 8.043782 6.960581 8.488087 5.961139 36 37 38 39 40 36 H 0.000000 37 H 1.771867 0.000000 38 H 3.954809 4.797080 0.000000 39 H 3.083326 4.625391 2.398789 0.000000 40 H 4.981852 6.206339 6.002941 4.952652 0.000000 41 H 4.464243 6.232585 4.736019 2.502791 4.298688 42 H 6.172136 6.983528 4.554548 5.284777 4.175700 43 H 6.857747 5.700977 6.556983 8.253641 9.350875 44 H 7.131936 8.289312 3.756048 4.579039 6.635396 45 H 8.023997 6.801495 7.374102 9.220030 11.163680 46 H 5.405975 4.698913 4.639168 6.058602 9.561183 47 H 9.732453 8.534012 8.815034 10.695680 13.291427 48 H 7.733718 6.990715 6.712419 8.144530 11.997705 41 42 43 44 45 41 H 0.000000 42 H 6.054770 0.000000 43 H 10.419954 7.491926 0.000000 44 H 5.486371 4.162770 9.282235 0.000000 45 H 11.585197 9.171550 2.222065 10.192529 0.000000 46 H 8.503495 8.320234 4.795484 8.055592 4.295547 47 H 13.159178 11.216397 4.678927 11.566472 2.457333 48 H 10.562771 10.552444 6.336886 9.750822 4.958015 46 47 48 46 H 0.000000 47 H 4.958073 0.000000 48 H 2.482802 4.302394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933909 0.0607891 0.0595260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.2923740832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-86734.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1527. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1460 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1527. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3359 3141. Error on total polarization charges = 0.00607 SCF Done: E(RM06L) = -1795.28192554 A.U. after 1 cycles NFock= 1 Conv=0.95D-09 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13576319D+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= 2.3741, EpsInf= 2.2383) 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= 2.3741, EpsInf= 2.2383) 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= 7.64D+02 1.51D+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= 1.97D+02 3.02D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.34D+00 1.76D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 1.84D-02 1.02D-02. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 4.76D-05 5.25D-04. 119 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.83D-08 2.05D-05. 28 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 4.19D-11 4.65D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 3.69D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 870 with 147 vectors. Isotropic polarizability for W= 0.000000 338.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58781 -24.55109 -24.53960 -18.99477 -14.29359 Alpha occ. eigenvalues -- -14.23114 -14.20294 -14.19507 -14.19136 -10.16811 Alpha occ. eigenvalues -- -10.16450 -10.15537 -10.14078 -10.14003 -10.12671 Alpha occ. eigenvalues -- -10.12136 -10.11754 -10.11268 -10.10742 -10.10616 Alpha occ. eigenvalues -- -10.10030 -10.10026 -10.09328 -10.09168 -10.08917 Alpha occ. eigenvalues -- -10.08740 -10.08732 -10.08642 -10.08153 -10.08076 Alpha occ. eigenvalues -- -10.06159 -7.94190 -5.85326 -5.84925 -5.84533 Alpha occ. eigenvalues -- -1.22180 -1.21420 -1.05858 -1.01523 -0.94457 Alpha occ. eigenvalues -- -0.88658 -0.86786 -0.84869 -0.84282 -0.82339 Alpha occ. eigenvalues -- -0.79704 -0.77985 -0.76854 -0.74359 -0.73615 Alpha occ. eigenvalues -- -0.73476 -0.71479 -0.69884 -0.64390 -0.62888 Alpha occ. eigenvalues -- -0.60919 -0.60694 -0.60230 -0.59531 -0.57819 Alpha occ. eigenvalues -- -0.56864 -0.55789 -0.53364 -0.52679 -0.51424 Alpha occ. eigenvalues -- -0.51294 -0.50727 -0.48782 -0.48568 -0.46880 Alpha occ. eigenvalues -- -0.46568 -0.45093 -0.44502 -0.44194 -0.43438 Alpha occ. eigenvalues -- -0.42866 -0.42534 -0.42137 -0.41422 -0.41191 Alpha occ. eigenvalues -- -0.40661 -0.40430 -0.40130 -0.39867 -0.39293 Alpha occ. eigenvalues -- -0.38356 -0.37687 -0.37273 -0.36399 -0.35882 Alpha occ. eigenvalues -- -0.34801 -0.34541 -0.34069 -0.33644 -0.33301 Alpha occ. eigenvalues -- -0.33156 -0.33004 -0.32533 -0.32394 -0.32016 Alpha occ. eigenvalues -- -0.30304 -0.30074 -0.28277 -0.28084 -0.26450 Alpha occ. eigenvalues -- -0.26194 -0.26054 -0.25568 -0.25297 -0.24848 Alpha occ. eigenvalues -- -0.24558 -0.23190 -0.21393 Alpha virt. eigenvalues -- -0.08928 -0.05972 -0.04528 -0.04285 -0.03622 Alpha virt. eigenvalues -- -0.03359 -0.01574 0.00573 0.00697 0.01010 Alpha virt. eigenvalues -- 0.05458 0.06245 0.07529 0.07867 0.08739 Alpha virt. eigenvalues -- 0.09899 0.10402 0.10500 0.11015 0.11405 Alpha virt. eigenvalues -- 0.12257 0.12419 0.13142 0.13405 0.14312 Alpha virt. eigenvalues -- 0.14611 0.14945 0.15055 0.15283 0.16272 Alpha virt. eigenvalues -- 0.16708 0.17061 0.17780 0.18556 0.19024 Alpha virt. eigenvalues -- 0.19427 0.19676 0.19965 0.20816 0.21743 Alpha virt. eigenvalues -- 0.22519 0.22913 0.23604 0.24536 0.25204 Alpha virt. eigenvalues -- 0.27131 0.28308 0.28528 0.29225 0.30326 Alpha virt. eigenvalues -- 0.31433 0.31699 0.32072 0.33582 0.34573 Alpha virt. eigenvalues -- 0.36044 0.36753 0.37295 0.38090 0.39351 Alpha virt. eigenvalues -- 0.40369 0.41517 0.42646 0.43594 0.46389 Alpha virt. eigenvalues -- 0.47211 0.48342 0.49154 0.49547 0.50003 Alpha virt. eigenvalues -- 0.50323 0.50666 0.50902 0.51930 0.52387 Alpha virt. eigenvalues -- 0.52710 0.53275 0.54071 0.54240 0.54942 Alpha virt. eigenvalues -- 0.55149 0.55923 0.56406 0.56873 0.57008 Alpha virt. eigenvalues -- 0.57039 0.57531 0.57819 0.58312 0.59175 Alpha virt. eigenvalues -- 0.59330 0.59650 0.60420 0.60565 0.61511 Alpha virt. eigenvalues -- 0.62177 0.62707 0.63227 0.63775 0.64040 Alpha virt. eigenvalues -- 0.64237 0.64573 0.65256 0.65319 0.66103 Alpha virt. eigenvalues -- 0.67182 0.68372 0.69813 0.70234 0.71291 Alpha virt. eigenvalues -- 0.71564 0.71797 0.72574 0.73089 0.73312 Alpha virt. eigenvalues -- 0.74846 0.75413 0.76204 0.76504 0.76704 Alpha virt. eigenvalues -- 0.76827 0.77238 0.78388 0.78814 0.79167 Alpha virt. eigenvalues -- 0.80097 0.80435 0.80502 0.80803 0.80953 Alpha virt. eigenvalues -- 0.81845 0.82169 0.83419 0.83681 0.84243 Alpha virt. eigenvalues -- 0.84604 0.85064 0.85646 0.85934 0.86278 Alpha virt. eigenvalues -- 0.86932 0.87387 0.87729 0.88216 0.88782 Alpha virt. eigenvalues -- 0.90017 0.91621 0.91875 0.92726 0.93274 Alpha virt. eigenvalues -- 0.93608 0.95271 0.95423 0.95601 0.97311 Alpha virt. eigenvalues -- 0.97815 0.99151 0.99734 1.00449 1.01251 Alpha virt. eigenvalues -- 1.02376 1.02910 1.04567 1.05936 1.08116 Alpha virt. eigenvalues -- 1.08446 1.10322 1.10813 1.11803 1.12608 Alpha virt. eigenvalues -- 1.13898 1.14605 1.15449 1.16142 1.16809 Alpha virt. eigenvalues -- 1.17373 1.18142 1.19110 1.19885 1.20473 Alpha virt. eigenvalues -- 1.20988 1.22064 1.22845 1.23472 1.25005 Alpha virt. eigenvalues -- 1.26219 1.26743 1.28250 1.28794 1.30123 Alpha virt. eigenvalues -- 1.30456 1.30763 1.31269 1.32410 1.32957 Alpha virt. eigenvalues -- 1.33285 1.33898 1.34371 1.35233 1.35673 Alpha virt. eigenvalues -- 1.36028 1.36497 1.37105 1.38359 1.39623 Alpha virt. eigenvalues -- 1.40572 1.41118 1.41530 1.42804 1.44172 Alpha virt. eigenvalues -- 1.44604 1.45911 1.47356 1.48004 1.48390 Alpha virt. eigenvalues -- 1.49725 1.50986 1.52454 1.52836 1.54501 Alpha virt. eigenvalues -- 1.57248 1.57771 1.59084 1.60074 1.61546 Alpha virt. eigenvalues -- 1.62718 1.63636 1.64869 1.67532 1.69263 Alpha virt. eigenvalues -- 1.70466 1.71789 1.72921 1.73131 1.74104 Alpha virt. eigenvalues -- 1.74447 1.74964 1.75735 1.76802 1.78109 Alpha virt. eigenvalues -- 1.78398 1.78668 1.78901 1.79676 1.80661 Alpha virt. eigenvalues -- 1.80841 1.81205 1.82829 1.83792 1.84200 Alpha virt. eigenvalues -- 1.85271 1.85741 1.86256 1.87260 1.88330 Alpha virt. eigenvalues -- 1.89396 1.89976 1.90468 1.91079 1.91771 Alpha virt. eigenvalues -- 1.91911 1.92153 1.92537 1.93010 1.94592 Alpha virt. eigenvalues -- 1.94935 1.96705 1.96783 1.97038 1.97833 Alpha virt. eigenvalues -- 1.98712 1.99530 2.01538 2.02220 2.03188 Alpha virt. eigenvalues -- 2.03972 2.04167 2.04881 2.05236 2.06386 Alpha virt. eigenvalues -- 2.07749 2.07911 2.08823 2.09303 2.10206 Alpha virt. eigenvalues -- 2.10955 2.11325 2.13145 2.13734 2.14397 Alpha virt. eigenvalues -- 2.17598 2.18597 2.20249 2.21026 2.22249 Alpha virt. eigenvalues -- 2.23529 2.23985 2.24420 2.25627 2.26068 Alpha virt. eigenvalues -- 2.26623 2.27023 2.27709 2.28795 2.30147 Alpha virt. eigenvalues -- 2.30316 2.30743 2.31582 2.32586 2.32908 Alpha virt. eigenvalues -- 2.34968 2.35520 2.36369 2.37581 2.38251 Alpha virt. eigenvalues -- 2.39484 2.40204 2.41174 2.41538 2.42087 Alpha virt. eigenvalues -- 2.42922 2.45174 2.46448 2.47014 2.48131 Alpha virt. eigenvalues -- 2.48723 2.49110 2.49318 2.50318 2.51033 Alpha virt. eigenvalues -- 2.52116 2.53652 2.54861 2.55792 2.57141 Alpha virt. eigenvalues -- 2.57820 2.58108 2.59316 2.59889 2.60014 Alpha virt. eigenvalues -- 2.60780 2.61537 2.61950 2.62360 2.62932 Alpha virt. eigenvalues -- 2.63615 2.65802 2.66395 2.67358 2.67825 Alpha virt. eigenvalues -- 2.69889 2.70732 2.70922 2.71756 2.72692 Alpha virt. eigenvalues -- 2.74355 2.75733 2.77846 2.78313 2.78838 Alpha virt. eigenvalues -- 2.80725 2.81860 2.82035 2.82989 2.85333 Alpha virt. eigenvalues -- 2.85729 2.86552 2.87177 2.89647 2.92684 Alpha virt. eigenvalues -- 2.93087 2.95271 2.95894 2.96983 2.97982 Alpha virt. eigenvalues -- 3.00691 3.01706 3.05391 3.08380 3.09504 Alpha virt. eigenvalues -- 3.10597 3.11413 3.12972 3.14991 3.16755 Alpha virt. eigenvalues -- 3.17527 3.22831 3.23245 3.24949 3.25126 Alpha virt. eigenvalues -- 3.31058 3.31109 3.32158 3.35533 3.36668 Alpha virt. eigenvalues -- 3.41019 3.41947 3.44039 3.46718 3.47497 Alpha virt. eigenvalues -- 3.50500 3.50857 3.51518 3.52656 3.54822 Alpha virt. eigenvalues -- 3.57515 3.58894 3.62451 3.80427 3.86327 Alpha virt. eigenvalues -- 3.89766 4.03173 4.11550 4.14575 4.16035 Alpha virt. eigenvalues -- 4.16912 4.17533 4.21809 4.22760 4.23130 Alpha virt. eigenvalues -- 4.24911 4.27298 4.31065 4.36390 4.40929 Alpha virt. eigenvalues -- 4.43820 4.44802 4.49504 4.51216 4.52130 Alpha virt. eigenvalues -- 4.52554 4.56832 4.60371 4.68500 4.72610 Alpha virt. eigenvalues -- 4.72992 4.84608 4.95431 5.00374 5.35217 Alpha virt. eigenvalues -- 5.74625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.411887 -0.000066 -0.000000 0.000073 0.000095 -0.079847 2 F -0.000066 9.164117 -0.000001 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36 H -0.000000 -0.003400 -0.000000 0.000001 -0.027018 0.570126 37 H 0.000000 -0.004545 0.000001 -0.000009 -0.027041 -0.027377 38 H 0.000000 -0.000188 0.000137 0.000139 -0.000151 -0.000043 39 H -0.000000 -0.000016 -0.000018 -0.000032 0.000028 -0.000068 40 H 0.000000 0.000004 -0.000000 -0.000002 -0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000003 42 H -0.000000 -0.000006 -0.000087 0.000695 0.000000 -0.000000 43 H 0.000000 -0.000003 -0.000006 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000005 0.000006 -0.000000 0.000000 45 H -0.000179 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000150 0.000000 0.000003 -0.000000 0.000158 -0.000000 47 H -0.003493 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.003736 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000505 0.000007 0.000000 0.000000 0.000000 0.000001 2 F 0.000000 0.000002 -0.000022 -0.000663 0.000001 0.001594 3 F 0.000000 0.000000 -0.000024 -0.001470 -0.000872 -0.000000 4 O 0.000164 0.283667 0.017823 0.000000 0.000004 0.000001 5 N 0.000001 -0.006309 0.000037 -0.000000 -0.000001 -0.043933 6 N 0.000054 -0.000027 -0.000000 0.000000 0.000000 0.000000 7 N 0.000000 0.043313 -0.000028 0.000000 -0.000001 0.002622 8 N 0.000000 0.000231 -0.000001 -0.000000 0.000000 -0.026498 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004545 -0.021980 -0.009660 -0.000079 -0.000090 -0.000066 11 C -0.031481 0.006638 -0.000005 0.000002 0.000001 0.000008 12 C -0.000056 -0.007453 0.000505 0.000000 0.000001 0.002066 13 C -0.000030 -0.001322 -0.037255 0.003206 0.002317 -0.000047 14 C 0.389075 -0.000059 0.000264 0.000000 -0.000001 -0.000000 15 C -0.003191 -0.000084 -0.000023 -0.000000 -0.000000 0.000000 16 C 0.000023 0.000038 0.003664 -0.027823 0.000527 -0.000666 17 C 0.000020 0.000229 0.370711 0.000102 -0.026654 -0.000000 18 C -0.000056 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000226 0.363528 0.004133 -0.000053 20 C 0.000002 -0.000056 -0.025567 0.004035 0.372626 0.000006 21 C 0.000000 0.000859 -0.000004 -0.000001 -0.000000 0.391713 22 C -0.000034 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.001948 -0.025380 -0.033050 0.000003 24 C -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000237 0.000024 -0.000000 0.000001 0.006081 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 -0.004545 -0.000188 -0.000016 0.000004 0.000000 -0.000006 33 H 0.000001 0.000137 -0.000018 -0.000000 -0.000000 -0.000087 34 H -0.000009 0.000139 -0.000032 -0.000002 -0.000000 0.000695 35 H -0.027041 -0.000151 0.000028 -0.000000 -0.000000 0.000000 36 H -0.027377 -0.000043 -0.000068 -0.000001 -0.000003 -0.000000 37 H 0.559900 0.000003 0.000007 0.000000 0.000000 0.000000 38 H 0.000003 0.345264 -0.000998 0.000000 0.000002 -0.000016 39 H 0.000007 -0.000998 0.519886 0.000013 -0.003818 0.000000 40 H 0.000000 0.000000 0.000013 0.494295 -0.000122 0.000015 41 H 0.000000 0.000002 -0.003818 -0.000122 0.511477 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000015 -0.000000 0.473698 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000001 -0.000002 -0.000000 -0.000000 -0.000095 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 -0.031048 -0.000000 -0.000027 0.000085 -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 0.000095 -0.000000 -0.000000 5 N 0.000000 0.004661 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003708 0.000000 -0.000015 0.014107 0.000001 -0.000004 7 N 0.000000 -0.047048 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039137 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000738 0.000713 10 C 0.000000 0.000005 0.000000 0.000001 -0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000041 0.000000 0.000000 12 C 0.000001 -0.000131 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 0.000016 -0.000000 -0.000000 15 C 0.002899 -0.000000 -0.000001 -0.000317 -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 -0.006710 0.000000 -0.008788 -0.008790 -0.000146 -0.000132 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 0.006341 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.364009 -0.000000 0.003826 0.000552 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004257 0.000000 -0.035010 -0.035179 0.001484 0.001551 25 C 0.000000 0.404813 0.000000 -0.000000 0.000000 0.000000 26 C 0.001693 -0.000000 0.370045 0.003750 -0.026251 0.000476 27 C -0.000193 -0.000000 0.004135 0.374956 0.000518 -0.025905 28 C 0.000077 -0.000000 -0.029550 0.000494 0.375181 0.003431 29 C 0.000001 -0.000000 0.000552 -0.031936 0.003350 0.375945 30 C -0.000001 0.000000 0.002523 0.002488 -0.035739 -0.036663 31 C 0.000000 0.000000 -0.000179 -0.000150 -0.003493 -0.003736 32 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000005 -0.000000 0.000003 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 0.000158 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 -0.000095 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.475228 -0.000000 0.000515 -0.000006 0.000001 0.000000 44 H -0.000000 0.494697 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000515 -0.000000 0.554057 -0.000150 -0.004014 0.000017 46 H -0.000006 -0.000000 -0.000150 0.510162 0.000016 -0.003595 47 H 0.000001 -0.000000 -0.004014 0.000016 0.512925 -0.000144 48 H 0.000000 0.000000 0.000017 -0.003595 -0.000144 0.511622 Mulliken charges: 1 1 S 0.278004 2 F -0.335560 3 F -0.325562 4 O -0.610249 5 N -0.265099 6 N -0.473522 7 N -0.334487 8 N -0.501128 9 N -0.508457 10 C 0.295298 11 C -0.121603 12 C -0.105267 13 C -0.021611 14 C -0.377771 15 C 0.062123 16 C 0.380986 17 C -0.151919 18 C 0.293887 19 C -0.282290 20 C -0.215183 21 C 0.251924 22 C -0.406863 23 C 0.427343 24 C 0.066308 25 C 0.209881 26 C -0.159008 27 C -0.151990 28 C -0.136764 29 C -0.131556 30 C 0.063096 31 C 0.264210 32 H 0.135162 33 H 0.179695 34 H 0.158684 35 H 0.164362 36 H 0.130444 37 H 0.139520 38 H 0.358394 39 H 0.162406 40 H 0.190341 41 H 0.173521 42 H 0.192961 43 H 0.194124 44 H 0.175879 45 H 0.142064 46 H 0.173282 47 H 0.175571 48 H 0.176421 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.278004 2 F -0.335560 3 F -0.325562 4 O -0.251856 5 N -0.265099 6 N -0.473522 7 N -0.334487 8 N -0.501128 9 N -0.508457 10 C 0.295298 11 C 0.013559 12 C 0.233111 13 C -0.021611 14 C 0.056555 15 C 0.062123 16 C 0.380986 17 C 0.010487 18 C 0.293887 19 C -0.091949 20 C -0.041662 21 C 0.444885 22 C -0.212739 23 C 0.427343 24 C 0.066308 25 C 0.385761 26 C -0.016944 27 C 0.021292 28 C 0.038807 29 C 0.044865 30 C 0.063096 31 C 0.264210 APT charges: 1 1 S -0.208016 2 F -0.589251 3 F -0.675335 4 O -0.779967 5 N -0.290732 6 N -0.586011 7 N -0.374906 8 N -0.553818 9 N -0.545312 10 C 0.626548 11 C 0.068763 12 C 0.288337 13 C -0.230375 14 C 0.004775 15 C 0.441206 16 C 0.653734 17 C 0.050501 18 C 0.137126 19 C -0.241375 20 C -0.179526 21 C 0.366745 22 C -0.044296 23 C 0.813341 24 C 0.351034 25 C 0.301147 26 C -0.185967 27 C -0.204463 28 C 0.089952 29 C 0.122074 30 C -0.160413 31 C 0.451823 32 H -0.016764 33 H -0.029017 34 H 0.038501 35 H 0.038735 36 H -0.015912 37 H -0.021091 38 H 0.423606 39 H 0.094950 40 H 0.081886 41 H 0.050734 42 H 0.089561 43 H 0.095910 44 H 0.054341 45 H 0.035128 46 H 0.085358 47 H 0.038070 48 H 0.038663 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.208016 2 F -0.589251 3 F -0.675335 4 O -0.356361 5 N -0.290732 6 N -0.586011 7 N -0.374906 8 N -0.553818 9 N -0.545312 10 C 0.626548 11 C 0.051999 12 C 0.297821 13 C -0.230375 14 C 0.006507 15 C 0.441206 16 C 0.653734 17 C 0.145450 18 C 0.137126 19 C -0.159490 20 C -0.128791 21 C 0.456306 22 C 0.051615 23 C 0.813341 24 C 0.351034 25 C 0.355487 26 C -0.150839 27 C -0.119105 28 C 0.128022 29 C 0.160737 30 C -0.160413 31 C 0.451823 Electronic spatial extent (au): = 17525.4013 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9585 Y= -2.5676 Z= 4.2980 Tot= 7.0464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.4946 YY= -188.0445 ZZ= -167.8315 XY= -0.5267 XZ= 25.4401 YZ= -4.4050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0378 YY= 14.4124 ZZ= 34.6254 XY= -0.5267 XZ= 25.4401 YZ= -4.4050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -616.5069 YYY= 26.9600 ZZZ= -43.5856 XYY= 8.6327 XXY= -102.2203 XXZ= 209.3390 XZZ= -26.9799 YZZ= 15.9008 YYZ= -38.8082 XYZ= 29.5480 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26219.5503 YYYY= -2557.3807 ZZZZ= -2013.6644 XXXY= -72.8378 XXXZ= 1773.7784 YYYX= 512.6801 YYYZ= -22.2124 ZZZX= 96.4773 ZZZY= 67.9521 XXYY= -3812.5891 XXZZ= -3503.3967 YYZZ= -787.5495 XXYZ= 21.6488 YYXZ= 68.2561 ZZXY= 53.7213 N-N= 3.103292374083D+03 E-N=-1.040894825121D+04 KE= 1.783685352617D+03 Exact polarizability: 486.741 34.056 199.887 -36.894 -39.640 328.549 Approx polarizability: 712.744 65.993 289.444 -87.828 -86.070 596.731 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 --- -3.3496 -1.5535 0.0005 0.0013 0.0017 3.7971 Low frequencies --- 11.4785 18.7971 22.1853 Diagonal vibrational polarizability: 53.2401531 161.2770993 61.2364505 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 -- 11.4286 18.6407 22.1189 Red. masses -- 9.2140 4.3278 6.2801 Frc consts -- 0.0007 0.0009 0.0018 IR Inten -- 0.4790 0.1493 0.3067 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.17 -0.03 -0.02 -0.01 -0.05 -0.02 0.04 -0.07 2 9 0.04 0.07 0.04 0.05 -0.03 -0.00 0.08 -0.00 0.02 3 9 -0.07 0.10 0.16 -0.04 0.02 0.09 -0.06 -0.08 0.16 4 8 -0.01 -0.13 -0.09 -0.03 0.02 -0.05 -0.06 0.05 -0.09 5 7 0.12 -0.00 -0.11 0.01 -0.01 -0.01 -0.03 0.02 -0.05 6 7 -0.03 -0.05 -0.01 0.01 0.01 -0.04 0.02 0.06 -0.05 7 7 0.12 -0.05 -0.14 -0.01 0.00 -0.00 -0.09 0.02 -0.06 8 7 0.18 0.06 -0.11 0.00 -0.02 0.03 -0.07 -0.02 0.01 9 7 -0.07 0.26 0.09 0.06 -0.04 0.08 0.12 -0.11 0.14 10 6 0.01 -0.06 -0.05 -0.01 0.00 -0.04 -0.01 0.04 -0.07 11 6 -0.02 -0.07 -0.03 0.01 -0.00 -0.07 0.02 0.05 -0.09 12 6 0.08 -0.03 -0.09 0.02 -0.01 -0.03 0.01 0.04 -0.07 13 6 -0.01 -0.03 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.01 14 6 -0.05 -0.10 -0.01 0.01 0.03 -0.09 0.04 0.07 -0.11 15 6 -0.02 -0.09 -0.02 0.00 -0.00 -0.06 0.01 0.05 -0.07 16 6 0.01 0.04 0.05 0.01 -0.01 0.01 0.02 -0.01 0.03 17 6 -0.05 -0.05 0.01 -0.05 0.02 0.01 -0.08 -0.00 0.01 18 6 -0.03 -0.07 -0.00 -0.00 0.01 -0.03 0.01 0.03 -0.03 19 6 -0.01 0.08 0.10 0.00 -0.01 0.04 0.01 -0.04 0.09 20 6 -0.07 -0.01 0.06 -0.06 0.03 0.04 -0.10 -0.03 0.07 21 6 0.16 0.06 -0.09 0.02 -0.02 0.02 -0.01 -0.00 -0.00 22 6 -0.03 -0.14 -0.01 -0.02 0.00 -0.03 -0.01 0.02 -0.04 23 6 -0.05 0.06 0.11 -0.03 0.01 0.06 -0.05 -0.05 0.11 24 6 -0.04 -0.01 0.02 0.00 0.02 -0.00 0.03 0.01 -0.00 25 6 0.16 -0.00 -0.14 -0.02 -0.00 0.02 -0.11 -0.01 -0.03 26 6 -0.04 -0.02 0.03 -0.05 0.22 0.04 0.04 -0.17 0.01 27 6 -0.04 0.07 0.03 0.07 -0.19 -0.03 0.04 0.16 0.02 28 6 -0.05 0.04 0.05 -0.04 0.21 0.07 0.06 -0.19 0.04 29 6 -0.05 0.14 0.05 0.08 -0.21 -0.01 0.07 0.13 0.06 30 6 -0.05 0.12 0.06 0.03 -0.01 0.04 0.08 -0.05 0.07 31 6 -0.06 0.20 0.08 0.05 -0.02 0.06 0.10 -0.08 0.10 32 1 -0.04 -0.04 -0.02 0.01 -0.02 -0.08 0.03 0.02 -0.10 33 1 0.10 -0.06 -0.13 0.02 -0.00 -0.05 0.01 0.07 -0.11 34 1 0.09 0.02 -0.06 0.04 -0.02 -0.03 0.06 0.04 -0.06 35 1 -0.02 -0.14 -0.01 0.02 0.05 -0.07 0.05 0.09 -0.09 36 1 -0.05 -0.07 -0.02 0.02 0.04 -0.10 0.05 0.08 -0.13 37 1 -0.09 -0.11 0.01 0.01 0.02 -0.11 0.04 0.07 -0.12 38 1 0.03 -0.12 -0.12 -0.03 0.02 -0.03 -0.09 0.04 -0.09 39 1 -0.06 -0.10 -0.02 -0.07 0.04 -0.00 -0.12 0.01 -0.02 40 1 0.00 0.13 0.14 0.02 -0.02 0.06 0.05 -0.06 0.12 41 1 -0.10 -0.03 0.07 -0.09 0.05 0.05 -0.14 -0.04 0.08 42 1 0.16 0.11 -0.06 0.03 -0.03 0.02 0.04 -0.00 0.02 43 1 -0.03 -0.16 -0.01 -0.03 -0.02 -0.02 -0.03 0.02 -0.03 44 1 0.17 -0.02 -0.16 -0.03 0.00 0.03 -0.16 -0.02 -0.03 45 1 -0.04 -0.09 0.02 -0.10 0.41 0.07 0.03 -0.30 -0.01 46 1 -0.04 0.08 0.03 0.11 -0.35 -0.07 0.04 0.29 0.01 47 1 -0.05 0.03 0.05 -0.08 0.38 0.10 0.07 -0.33 0.05 48 1 -0.05 0.20 0.06 0.14 -0.38 -0.03 0.08 0.24 0.07 4 5 6 A A A Frequencies -- 30.7953 38.1007 52.1948 Red. masses -- 8.6067 6.6124 8.4257 Frc consts -- 0.0048 0.0057 0.0135 IR Inten -- 0.3824 0.6014 0.4693 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.05 0.03 -0.03 0.01 -0.01 -0.07 0.25 0.01 2 9 0.05 -0.23 -0.03 0.02 -0.20 -0.02 -0.00 -0.11 -0.05 3 9 -0.05 0.29 0.08 -0.00 -0.18 0.01 -0.05 0.13 0.00 4 8 0.03 -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 -0.11 -0.00 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 0.23 0.13 0.10 0.01 -0.10 -0.00 8 7 -0.16 -0.19 -0.25 0.11 0.14 -0.11 0.19 0.07 0.21 9 7 0.01 0.00 -0.03 -0.01 -0.04 -0.00 0.00 -0.02 0.03 10 6 0.02 -0.04 0.03 -0.04 0.02 0.02 -0.00 -0.12 -0.05 11 6 0.03 -0.03 0.03 -0.02 0.02 -0.01 0.01 -0.11 -0.04 12 6 -0.03 -0.04 0.03 -0.05 -0.01 0.04 0.01 -0.12 -0.04 13 6 0.02 -0.03 0.02 -0.03 0.00 0.02 -0.00 -0.10 -0.04 14 6 0.04 -0.03 0.03 -0.01 0.05 -0.04 0.04 -0.11 -0.04 15 6 0.03 -0.01 0.03 -0.02 0.02 -0.01 -0.01 -0.05 -0.03 16 6 0.02 -0.09 -0.00 -0.00 -0.12 0.00 -0.01 -0.07 -0.04 17 6 -0.01 0.13 0.05 -0.06 0.09 0.05 -0.01 -0.07 -0.04 18 6 0.03 0.01 0.02 -0.03 0.02 -0.00 -0.03 0.07 -0.01 19 6 0.01 0.00 0.02 0.01 -0.19 -0.01 -0.03 0.00 -0.02 20 6 -0.04 0.24 0.07 -0.05 0.04 0.04 -0.02 0.00 -0.02 21 6 -0.16 -0.15 -0.18 -0.04 0.06 -0.13 0.15 -0.00 0.13 22 6 0.03 0.05 0.03 -0.03 0.02 -0.00 -0.08 0.29 0.01 23 6 -0.03 0.18 0.06 -0.02 -0.11 0.02 -0.03 0.05 -0.02 24 6 0.02 0.01 0.01 -0.02 0.02 0.00 -0.02 0.04 -0.01 25 6 -0.03 -0.11 -0.13 0.27 0.18 0.02 0.10 0.00 0.12 26 6 0.03 -0.01 -0.00 -0.02 0.00 -0.00 -0.02 -0.01 -0.00 27 6 0.01 0.03 0.01 -0.02 0.03 0.00 -0.02 0.07 -0.00 28 6 0.03 -0.02 -0.01 -0.02 -0.01 -0.00 -0.02 -0.02 0.00 29 6 0.00 0.03 0.00 -0.02 0.02 0.00 -0.01 0.05 0.00 30 6 0.02 0.01 -0.01 -0.02 -0.00 -0.00 -0.01 0.01 0.01 31 6 0.01 0.01 -0.02 -0.01 -0.02 -0.00 -0.00 -0.01 0.02 32 1 0.04 -0.04 0.03 -0.01 -0.01 -0.02 0.01 -0.12 -0.05 33 1 -0.04 -0.02 0.07 -0.05 -0.06 0.11 0.02 -0.14 -0.05 34 1 -0.07 -0.04 0.02 -0.14 -0.01 0.01 0.02 -0.13 -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 -0.03 0.03 -0.01 0.05 -0.04 0.05 -0.11 -0.06 37 1 0.04 -0.03 0.03 -0.00 0.05 -0.06 0.04 -0.10 -0.04 38 1 0.05 -0.02 0.06 0.04 0.07 0.09 -0.01 -0.12 -0.05 39 1 -0.03 0.19 0.07 -0.09 0.19 0.06 -0.00 -0.09 -0.04 40 1 0.01 -0.04 0.00 0.04 -0.30 -0.03 -0.03 0.03 -0.02 41 1 -0.06 0.38 0.10 -0.07 0.11 0.06 -0.03 0.03 -0.02 42 1 -0.24 -0.19 -0.24 -0.19 0.01 -0.22 0.19 0.01 0.15 43 1 0.02 0.09 0.03 -0.03 0.02 -0.00 -0.12 0.48 0.04 44 1 0.01 -0.11 -0.14 0.42 0.25 0.07 0.10 0.03 0.15 45 1 0.05 -0.04 -0.00 -0.02 -0.00 -0.00 -0.02 -0.05 -0.01 46 1 0.00 0.05 0.02 -0.03 0.04 0.00 -0.02 0.10 -0.00 47 1 0.04 -0.03 -0.02 -0.02 -0.02 -0.00 -0.01 -0.06 0.00 48 1 -0.01 0.05 0.00 -0.02 0.02 0.00 -0.01 0.08 0.01 7 8 9 A A A Frequencies -- 55.5694 70.5614 77.0263 Red. masses -- 10.2924 6.8770 7.0803 Frc consts -- 0.0187 0.0202 0.0248 IR Inten -- 1.0191 1.1233 0.0947 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.20 0.00 0.09 0.00 -0.05 -0.09 0.06 -0.03 2 9 0.01 0.01 0.01 -0.16 0.08 0.06 0.03 0.21 0.05 3 9 0.01 -0.07 0.01 -0.07 0.07 -0.04 0.04 -0.05 0.03 4 8 -0.00 0.05 0.02 -0.07 -0.04 0.06 0.03 0.03 -0.01 5 7 -0.02 0.04 0.01 -0.05 -0.03 0.04 0.09 -0.03 0.08 6 7 0.03 -0.19 -0.05 -0.01 0.02 -0.08 -0.01 -0.08 -0.03 7 7 -0.01 0.05 0.02 0.09 0.02 0.10 0.19 0.09 0.18 8 7 -0.05 0.00 -0.03 -0.01 0.01 -0.06 -0.08 -0.24 -0.10 9 7 -0.05 0.46 0.12 0.19 -0.01 0.20 -0.05 -0.05 -0.03 10 6 -0.01 0.04 0.02 -0.06 -0.05 0.06 0.04 0.01 -0.01 11 6 -0.02 0.03 0.00 -0.02 -0.03 0.06 -0.00 -0.04 -0.09 12 6 -0.01 0.04 0.02 -0.08 -0.05 0.06 0.10 -0.03 0.02 13 6 -0.01 0.04 0.02 -0.06 -0.07 0.04 0.03 0.04 0.01 14 6 -0.05 0.04 -0.01 -0.10 -0.08 0.10 0.02 0.05 -0.15 15 6 -0.00 -0.00 -0.02 0.02 0.01 -0.03 -0.02 -0.06 -0.05 16 6 0.00 0.01 0.02 -0.11 0.02 0.03 0.03 0.12 0.03 17 6 -0.01 0.05 0.02 -0.01 -0.14 0.01 0.04 -0.05 -0.01 18 6 0.04 -0.18 -0.05 0.03 0.03 -0.12 -0.04 0.01 0.00 19 6 0.01 -0.02 0.01 -0.11 0.08 0.01 0.03 0.10 0.05 20 6 -0.01 0.02 0.02 -0.01 -0.11 -0.02 0.04 -0.09 -0.00 21 6 -0.04 0.01 -0.02 -0.10 -0.03 -0.06 -0.07 -0.23 -0.10 22 6 0.00 0.01 -0.03 0.08 0.02 -0.11 -0.09 0.10 0.01 23 6 0.01 -0.02 0.02 -0.06 0.01 -0.02 0.04 -0.01 0.03 24 6 0.05 -0.27 -0.06 0.03 0.03 -0.11 -0.04 0.02 0.01 25 6 -0.03 0.02 -0.01 0.10 0.05 0.04 0.08 -0.04 0.07 26 6 0.04 -0.24 -0.04 0.00 0.02 -0.07 -0.04 0.01 0.01 27 6 0.07 -0.28 -0.06 0.08 0.05 -0.10 -0.05 0.03 0.02 28 6 0.03 -0.14 -0.01 0.03 0.01 -0.02 -0.04 0.01 0.01 29 6 0.06 -0.18 -0.03 0.11 0.04 -0.05 -0.05 0.03 0.01 30 6 0.03 -0.07 -0.00 0.08 0.02 -0.01 -0.05 0.01 0.01 31 6 -0.01 0.19 0.06 0.13 0.01 0.08 -0.05 -0.02 -0.01 32 1 -0.01 0.04 0.01 0.03 -0.01 0.12 -0.03 -0.07 -0.13 33 1 -0.01 0.05 0.02 -0.08 -0.07 0.09 0.10 -0.03 -0.03 34 1 -0.01 0.05 0.02 -0.12 -0.05 0.05 0.16 -0.06 0.02 35 1 -0.07 0.03 -0.02 -0.18 -0.09 0.01 0.05 0.08 -0.09 36 1 -0.07 0.05 0.02 -0.13 -0.15 0.19 0.03 0.10 -0.19 37 1 -0.06 0.03 -0.02 -0.03 -0.05 0.10 -0.01 0.02 -0.20 38 1 -0.00 0.05 0.02 -0.04 -0.03 0.08 0.08 0.05 0.05 39 1 -0.02 0.07 0.02 0.02 -0.22 0.02 0.05 -0.11 -0.03 40 1 0.02 -0.05 0.01 -0.15 0.16 0.01 0.02 0.16 0.07 41 1 -0.01 0.02 0.02 0.03 -0.16 -0.04 0.05 -0.18 -0.02 42 1 -0.06 0.01 -0.03 -0.21 -0.07 -0.12 -0.17 -0.34 -0.20 43 1 -0.00 0.09 -0.03 0.11 0.02 -0.13 -0.12 0.18 0.03 44 1 -0.02 0.02 -0.01 0.20 0.09 0.07 0.13 0.01 0.12 45 1 0.03 -0.27 -0.05 -0.03 0.01 -0.07 -0.04 -0.00 0.01 46 1 0.09 -0.33 -0.08 0.11 0.06 -0.14 -0.05 0.04 0.02 47 1 0.01 -0.08 0.01 0.00 0.00 0.02 -0.04 -0.00 0.00 48 1 0.07 -0.15 -0.02 0.15 0.05 -0.05 -0.05 0.03 0.01 10 11 12 A A A Frequencies -- 90.2120 118.7815 137.2310 Red. masses -- 5.4952 4.1802 7.7698 Frc consts -- 0.0263 0.0347 0.0862 IR Inten -- 2.5371 3.3594 5.2042 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 0.02 0.01 -0.00 0.02 0.01 -0.02 0.06 2 9 -0.03 0.01 -0.01 0.09 0.01 -0.07 0.13 -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 0.04 0.05 5 7 -0.09 -0.03 -0.04 -0.01 0.01 -0.05 -0.08 0.01 -0.03 6 7 0.06 0.07 0.06 -0.02 0.04 0.02 -0.06 -0.01 0.04 7 7 0.01 0.07 0.04 0.01 0.16 0.06 -0.05 0.03 -0.01 8 7 -0.00 0.07 0.02 -0.05 -0.04 0.09 -0.02 0.08 0.00 9 7 -0.08 0.08 -0.16 -0.00 0.01 0.02 0.09 -0.02 0.37 10 6 -0.03 -0.02 -0.05 0.02 0.00 -0.08 0.04 0.01 0.01 11 6 0.07 0.02 -0.05 -0.02 0.02 0.05 0.01 0.00 0.01 12 6 -0.08 -0.02 -0.04 0.04 0.05 -0.12 -0.04 0.03 0.01 13 6 -0.02 -0.10 -0.04 0.02 0.01 -0.08 0.08 -0.04 -0.02 14 6 0.21 0.08 -0.08 -0.09 -0.17 0.19 0.14 0.09 -0.05 15 6 0.04 0.06 0.03 -0.01 0.04 0.03 -0.04 -0.02 0.07 16 6 -0.03 -0.02 -0.02 0.05 -0.00 -0.05 0.10 -0.04 -0.01 17 6 -0.02 -0.19 -0.06 -0.02 0.02 -0.06 0.09 -0.12 -0.04 18 6 0.05 -0.00 0.08 -0.00 0.01 0.01 -0.05 -0.01 -0.00 19 6 -0.05 0.05 0.01 0.04 -0.02 -0.01 0.09 0.00 0.03 20 6 -0.03 -0.15 -0.04 -0.03 0.02 -0.02 0.09 -0.12 -0.02 21 6 -0.09 -0.02 -0.05 -0.04 -0.11 -0.04 -0.06 0.04 -0.02 22 6 0.03 -0.06 0.07 0.01 -0.02 0.01 0.00 -0.01 0.01 23 6 -0.05 0.01 0.00 0.00 -0.00 0.00 0.08 -0.01 0.03 24 6 0.06 -0.03 0.08 -0.01 0.00 0.00 -0.09 -0.01 -0.08 25 6 0.05 0.12 0.08 -0.02 0.13 0.15 -0.01 0.07 0.01 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 0.07 -0.01 -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 -0.01 -0.15 29 6 0.01 -0.06 0.04 -0.01 -0.01 -0.00 -0.16 -0.02 -0.13 30 6 0.03 -0.04 0.02 -0.01 -0.01 -0.00 -0.14 -0.01 -0.15 31 6 -0.01 0.02 -0.05 -0.00 -0.00 0.00 -0.08 -0.02 -0.00 32 1 0.06 -0.05 -0.10 -0.03 0.15 0.12 -0.04 -0.05 -0.07 33 1 -0.09 -0.00 -0.02 0.04 0.09 -0.19 -0.06 0.07 0.05 34 1 -0.09 -0.04 -0.05 0.13 0.04 -0.10 -0.06 0.03 0.01 35 1 0.25 0.15 -0.00 -0.12 -0.31 0.08 0.22 0.15 0.06 36 1 0.25 0.04 -0.17 -0.12 -0.22 0.26 0.19 0.12 -0.18 37 1 0.25 0.09 -0.09 -0.10 -0.13 0.33 0.11 0.07 -0.08 38 1 -0.09 0.02 -0.02 0.06 -0.06 -0.15 0.03 0.03 0.03 39 1 -0.01 -0.26 -0.08 -0.04 0.02 -0.08 0.10 -0.17 -0.05 40 1 -0.06 0.15 0.04 0.07 -0.03 0.00 0.08 0.06 0.04 41 1 -0.03 -0.20 -0.05 -0.06 0.03 -0.01 0.08 -0.17 -0.02 42 1 -0.15 -0.07 -0.11 -0.05 -0.24 -0.11 -0.08 0.04 -0.03 43 1 0.01 -0.12 0.08 0.03 -0.05 -0.00 0.03 -0.02 -0.01 44 1 0.13 0.20 0.14 -0.02 0.23 0.25 0.01 0.09 0.03 45 1 0.10 -0.02 0.06 -0.00 0.00 0.00 -0.05 0.01 -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 -0.08 0.00 -0.18 48 1 -0.01 -0.07 0.04 -0.01 -0.02 -0.00 -0.19 -0.03 -0.14 13 14 15 A A A Frequencies -- 143.3492 157.1428 186.7397 Red. masses -- 8.3678 6.4222 6.8981 Frc consts -- 0.1013 0.0934 0.1417 IR Inten -- 5.1112 2.8383 0.2106 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.03 0.05 0.06 0.10 -0.02 0.05 -0.00 2 9 -0.08 0.03 0.00 -0.11 0.07 -0.00 -0.04 -0.20 -0.01 3 9 -0.03 -0.07 -0.05 -0.06 -0.11 -0.06 -0.05 0.15 -0.04 4 8 -0.05 -0.05 -0.06 -0.06 -0.06 -0.09 -0.11 0.09 -0.06 5 7 0.12 -0.02 0.04 0.05 -0.00 -0.02 0.24 0.15 0.08 6 7 -0.07 0.29 0.07 0.04 -0.12 0.07 -0.01 0.05 0.00 7 7 0.08 -0.05 0.01 0.02 0.03 -0.01 0.10 0.10 0.02 8 7 0.05 -0.12 -0.00 0.01 -0.06 0.03 -0.01 -0.15 -0.02 9 7 -0.00 0.24 0.15 0.11 -0.14 0.12 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 0.05 -0.01 -0.07 0.14 0.08 -0.01 13 6 -0.04 0.02 0.01 -0.06 0.02 -0.01 -0.03 0.02 0.05 14 6 0.15 0.01 0.01 0.20 0.05 -0.01 -0.07 0.07 0.05 15 6 -0.02 0.10 0.05 0.01 0.01 0.09 -0.02 0.10 0.00 16 6 -0.06 0.02 -0.01 -0.08 0.03 -0.02 -0.04 -0.08 0.01 17 6 -0.06 0.08 0.02 -0.10 0.11 0.02 0.01 -0.15 0.00 18 6 -0.05 0.25 0.05 0.07 -0.16 0.04 0.01 -0.05 0.00 19 6 -0.05 -0.00 -0.02 -0.08 0.00 -0.03 -0.04 -0.06 -0.03 20 6 -0.06 0.08 0.01 -0.10 0.13 0.01 0.04 -0.21 -0.05 21 6 0.10 -0.07 0.03 0.04 -0.06 -0.01 0.17 0.00 0.06 22 6 -0.01 0.12 0.04 0.08 -0.12 0.05 0.01 -0.09 -0.01 23 6 -0.05 0.01 -0.02 -0.09 0.01 -0.02 -0.02 -0.05 -0.03 24 6 -0.04 0.13 -0.00 0.04 -0.10 -0.01 0.00 -0.05 0.00 25 6 0.03 -0.10 -0.01 -0.00 -0.00 0.03 -0.05 -0.08 -0.04 26 6 -0.00 -0.00 -0.04 0.05 -0.00 -0.04 0.00 -0.02 0.00 27 6 -0.04 -0.01 -0.02 -0.02 -0.03 -0.00 -0.01 -0.03 0.00 28 6 0.02 -0.18 -0.08 0.00 0.12 -0.07 -0.02 0.03 0.00 29 6 -0.01 -0.19 -0.07 -0.07 0.10 -0.04 -0.03 0.03 0.00 30 6 0.01 -0.23 -0.09 -0.05 0.15 -0.07 -0.03 0.05 0.00 31 6 -0.00 -0.06 -0.02 -0.01 0.05 -0.04 -0.02 0.02 0.00 32 1 0.00 -0.03 -0.02 -0.01 -0.04 -0.05 -0.01 0.15 0.05 33 1 0.10 -0.09 -0.07 0.06 -0.02 -0.12 0.18 -0.04 -0.08 34 1 0.12 -0.05 -0.01 0.09 0.00 -0.05 0.16 0.09 0.01 35 1 0.22 0.03 0.09 0.37 0.05 0.14 -0.18 0.07 -0.03 36 1 0.19 0.01 -0.09 0.27 0.13 -0.21 -0.11 -0.02 0.16 37 1 0.13 0.02 0.05 0.09 0.01 0.02 0.02 0.11 0.06 38 1 -0.01 -0.04 -0.03 -0.03 -0.05 -0.09 -0.11 0.09 -0.04 39 1 -0.06 0.11 0.02 -0.12 0.15 0.02 0.04 -0.20 0.01 40 1 -0.05 -0.04 -0.03 -0.06 -0.04 -0.03 -0.06 -0.04 -0.03 41 1 -0.05 0.12 0.01 -0.10 0.19 0.02 0.08 -0.29 -0.07 42 1 0.14 -0.06 0.05 0.07 -0.09 -0.02 0.27 -0.00 0.09 43 1 0.02 0.04 0.02 0.10 -0.13 0.04 0.02 -0.16 -0.01 44 1 -0.02 -0.13 -0.04 -0.03 0.02 0.05 -0.19 -0.16 -0.10 45 1 0.00 0.05 -0.03 0.10 -0.03 -0.04 0.01 -0.03 0.00 46 1 -0.05 0.04 -0.00 -0.04 -0.07 0.02 -0.01 -0.05 0.01 47 1 0.04 -0.23 -0.10 0.02 0.17 -0.10 -0.01 0.06 -0.00 48 1 -0.02 -0.25 -0.08 -0.12 0.13 -0.04 -0.03 0.04 0.00 16 17 18 A A A Frequencies -- 201.4200 211.7300 224.7837 Red. masses -- 4.6248 3.6388 1.4736 Frc consts -- 0.1105 0.0961 0.0439 IR Inten -- 3.8251 2.6202 0.2955 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.04 -0.00 0.07 0.03 0.04 0.01 0.02 -0.01 2 9 -0.10 -0.06 0.13 0.04 0.00 -0.04 -0.01 0.03 0.04 3 9 0.07 0.04 -0.10 -0.01 -0.00 0.03 0.03 0.01 -0.02 4 8 -0.04 -0.10 -0.05 0.02 -0.02 0.02 -0.01 -0.01 -0.01 5 7 0.01 0.06 -0.12 0.01 0.00 0.03 -0.01 -0.02 -0.03 6 7 -0.01 -0.07 -0.02 -0.10 0.03 -0.03 -0.01 0.04 -0.02 7 7 -0.05 0.15 -0.07 0.02 -0.02 0.02 -0.01 0.00 -0.02 8 7 -0.04 0.00 0.05 0.00 -0.01 -0.01 0.01 -0.00 0.01 9 7 -0.02 0.03 -0.03 -0.10 -0.02 -0.10 -0.04 -0.02 -0.01 10 6 0.02 -0.03 0.04 -0.01 0.00 0.00 0.00 -0.02 0.00 11 6 0.01 -0.05 0.00 -0.03 0.01 0.04 0.02 -0.00 -0.00 12 6 0.06 0.09 -0.08 -0.00 -0.01 0.01 0.01 -0.00 -0.02 13 6 0.00 -0.04 0.13 0.00 0.01 -0.03 0.01 -0.02 0.02 14 6 0.01 0.04 -0.07 0.14 0.03 0.04 0.07 -0.00 0.00 15 6 0.01 -0.09 -0.00 -0.05 0.04 0.06 -0.00 0.04 -0.00 16 6 -0.03 -0.05 0.10 0.01 0.01 -0.03 0.00 -0.02 0.02 17 6 0.06 -0.01 0.12 -0.01 -0.00 -0.03 0.02 0.01 0.03 18 6 -0.02 0.03 -0.02 -0.05 -0.01 -0.11 -0.01 -0.01 -0.03 19 6 -0.02 -0.04 0.02 0.01 0.01 -0.00 0.01 -0.03 0.01 20 6 0.09 0.02 0.05 -0.01 -0.02 -0.02 0.02 0.04 0.02 21 6 0.01 -0.03 -0.06 0.01 0.01 0.02 0.00 -0.02 -0.01 22 6 -0.01 0.07 -0.01 0.06 -0.03 -0.09 0.01 -0.03 -0.03 23 6 0.05 0.01 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 24 6 -0.02 0.03 -0.02 -0.07 -0.02 -0.12 -0.02 -0.02 -0.02 25 6 -0.08 0.12 0.04 0.01 -0.02 -0.01 0.00 0.01 0.01 26 6 -0.03 0.01 -0.00 -0.14 -0.04 -0.02 -0.04 -0.02 0.00 27 6 0.01 0.03 -0.02 0.02 0.00 -0.10 -0.01 -0.01 -0.02 28 6 -0.01 -0.03 0.02 -0.09 -0.02 0.11 -0.04 -0.00 0.03 29 6 0.03 -0.01 0.00 0.07 0.02 0.02 -0.01 0.00 0.01 30 6 0.01 -0.04 0.02 0.01 0.01 0.13 -0.03 0.01 0.03 31 6 0.01 -0.02 0.02 -0.00 0.00 0.11 -0.03 0.00 0.03 32 1 -0.01 -0.08 -0.03 -0.06 -0.01 -0.00 0.03 -0.03 -0.00 33 1 0.06 0.13 -0.14 0.00 -0.02 0.01 0.01 0.01 -0.04 34 1 0.11 0.17 -0.02 0.00 -0.01 0.01 0.02 0.01 -0.01 35 1 0.29 -0.05 0.11 0.47 -0.08 0.27 -0.34 0.27 -0.20 36 1 0.07 0.35 -0.30 0.24 0.25 -0.28 0.01 -0.47 0.29 37 1 -0.30 -0.10 -0.08 -0.15 -0.07 0.14 0.59 0.20 -0.09 38 1 -0.03 -0.11 -0.11 0.03 -0.02 0.00 -0.01 -0.01 -0.00 39 1 0.11 -0.02 0.16 -0.01 -0.00 -0.04 0.03 0.02 0.04 40 1 -0.06 -0.05 -0.03 0.02 0.01 0.00 -0.00 -0.03 -0.01 41 1 0.13 0.06 0.04 -0.02 -0.03 -0.02 0.02 0.07 0.03 42 1 0.06 -0.12 -0.09 0.00 0.02 0.02 0.01 -0.03 -0.02 43 1 -0.01 0.14 -0.01 0.12 -0.06 -0.15 0.02 -0.06 -0.04 44 1 -0.12 0.19 0.12 0.01 -0.04 -0.02 0.00 0.03 0.03 45 1 -0.05 0.01 -0.00 -0.23 -0.06 -0.03 -0.06 -0.03 -0.00 46 1 0.02 0.04 -0.04 0.07 0.01 -0.18 -0.00 -0.02 -0.03 47 1 -0.02 -0.05 0.04 -0.15 -0.03 0.19 -0.04 0.00 0.04 48 1 0.05 -0.02 0.01 0.18 0.04 0.04 0.02 0.01 0.01 19 20 21 A A A Frequencies -- 239.4190 240.8796 278.5965 Red. masses -- 6.1402 4.2335 6.8101 Frc consts -- 0.2074 0.1447 0.3114 IR Inten -- 0.5491 0.3431 0.3227 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.01 0.04 0.09 -0.06 0.11 -0.03 -0.08 0.06 2 9 0.06 -0.26 -0.07 0.01 0.06 -0.07 0.05 0.01 -0.01 3 9 0.03 -0.19 -0.05 -0.09 0.03 0.05 0.02 0.01 -0.01 4 8 0.01 -0.03 0.00 0.04 0.00 0.04 0.01 -0.10 0.01 5 7 0.01 0.02 -0.02 0.05 0.06 -0.00 -0.01 -0.03 -0.03 6 7 -0.01 -0.04 0.01 -0.01 -0.16 0.04 -0.10 0.20 0.07 7 7 -0.01 0.04 -0.02 0.00 0.07 -0.01 -0.00 -0.02 -0.01 8 7 -0.01 -0.00 0.01 -0.02 -0.02 0.00 0.01 -0.01 0.01 9 7 -0.00 0.01 -0.01 0.00 0.05 -0.03 0.11 -0.14 -0.07 10 6 -0.00 -0.01 0.00 -0.01 0.01 0.02 -0.02 -0.03 0.02 11 6 -0.00 -0.03 0.01 -0.03 -0.04 0.03 -0.06 -0.03 0.02 12 6 -0.00 0.01 -0.01 0.02 0.03 -0.00 0.00 -0.01 -0.01 13 6 -0.02 0.05 0.01 -0.01 0.01 -0.06 -0.01 0.01 -0.00 14 6 0.00 0.02 -0.03 -0.08 0.10 -0.09 -0.10 0.09 -0.07 15 6 -0.00 -0.04 0.02 -0.00 -0.15 0.07 -0.07 0.02 0.05 16 6 -0.04 0.15 0.03 -0.01 -0.02 -0.07 0.00 -0.00 0.00 17 6 -0.01 0.00 -0.01 -0.05 -0.01 -0.06 0.01 0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.15 0.04 19 6 -0.10 0.43 0.10 -0.00 -0.10 -0.05 0.01 -0.01 0.01 20 6 -0.00 -0.04 -0.01 -0.06 -0.03 -0.03 0.01 -0.01 -0.00 21 6 0.01 -0.00 -0.01 0.03 0.01 0.00 -0.00 -0.03 -0.01 22 6 0.02 0.03 0.00 0.04 0.11 0.03 -0.08 0.19 0.05 23 6 -0.04 0.14 0.03 -0.05 -0.05 -0.03 0.02 -0.00 0.00 24 6 -0.01 0.01 -0.01 -0.02 0.06 -0.02 0.02 -0.13 -0.03 25 6 -0.02 0.03 0.01 -0.04 0.02 -0.00 0.01 0.00 0.02 26 6 -0.01 0.01 -0.00 -0.02 0.04 -0.01 0.06 -0.22 -0.06 27 6 0.00 0.01 -0.01 0.01 0.06 -0.02 0.08 -0.21 -0.04 28 6 -0.00 -0.01 0.01 0.01 -0.02 0.01 0.03 0.03 -0.02 29 6 0.01 -0.00 0.00 0.04 -0.01 0.00 0.06 0.01 -0.01 30 6 0.01 -0.01 0.01 0.04 -0.05 0.01 0.03 0.26 0.01 31 6 0.01 -0.01 0.01 0.04 -0.04 0.01 0.05 0.23 -0.00 32 1 -0.01 -0.05 -0.01 -0.06 -0.07 -0.02 -0.06 -0.06 -0.00 33 1 0.00 -0.01 0.01 0.03 -0.01 -0.03 0.00 0.01 -0.05 34 1 -0.03 0.02 -0.02 0.02 0.07 0.01 0.04 0.01 0.01 35 1 -0.22 0.19 -0.12 -0.41 0.38 -0.21 -0.15 0.19 -0.06 36 1 -0.04 -0.18 0.13 -0.16 -0.11 0.15 -0.13 0.16 -0.03 37 1 0.26 0.11 -0.13 0.26 0.18 -0.33 -0.09 0.06 -0.22 38 1 0.00 -0.03 -0.03 0.03 -0.00 0.02 0.06 -0.09 -0.03 39 1 0.01 -0.11 -0.03 -0.08 0.02 -0.08 0.01 -0.01 -0.00 40 1 -0.11 0.48 0.11 0.03 -0.11 -0.03 0.00 -0.01 0.00 41 1 0.05 -0.28 -0.07 -0.08 0.01 -0.02 0.01 -0.01 -0.00 42 1 0.02 -0.03 -0.02 0.07 -0.00 0.01 -0.01 -0.05 -0.02 43 1 0.02 0.07 -0.00 0.06 0.25 0.01 -0.07 0.18 0.04 44 1 -0.04 0.04 0.02 -0.08 0.01 -0.00 0.02 0.03 0.04 45 1 -0.02 0.01 -0.00 -0.04 0.05 -0.01 0.10 -0.37 -0.08 46 1 0.01 0.02 -0.02 0.02 0.08 -0.04 0.12 -0.32 -0.09 47 1 -0.01 -0.01 0.02 -0.01 -0.05 0.03 0.01 0.03 0.00 48 1 0.02 -0.00 0.00 0.06 -0.01 0.00 0.04 -0.01 -0.01 22 23 24 A A A Frequencies -- 284.9314 289.0975 302.2778 Red. masses -- 8.0631 4.2477 7.5387 Frc consts -- 0.3857 0.2092 0.4058 IR Inten -- 0.5590 0.1587 3.6140 Atom AN X Y Z X Y Z X Y Z 1 16 0.22 -0.04 -0.07 -0.06 -0.08 -0.07 -0.02 0.08 -0.06 2 9 -0.07 -0.00 -0.00 -0.06 -0.01 -0.01 -0.18 -0.04 -0.01 3 9 -0.04 -0.03 0.02 -0.05 -0.02 0.04 -0.10 -0.04 0.13 4 8 -0.01 0.12 -0.03 0.09 0.05 0.10 0.38 -0.14 0.22 5 7 -0.00 -0.01 -0.01 0.06 0.12 0.04 0.04 -0.01 -0.13 6 7 0.15 0.02 -0.05 0.01 -0.07 -0.04 0.01 0.14 -0.03 7 7 -0.00 -0.01 -0.01 0.00 0.12 0.02 -0.01 0.06 -0.10 8 7 0.01 0.00 -0.00 -0.06 0.00 -0.02 0.02 -0.06 0.06 9 7 -0.19 -0.12 0.11 0.03 -0.02 -0.02 -0.02 -0.00 0.02 10 6 0.05 0.03 -0.03 0.02 0.00 0.02 0.06 -0.03 0.07 11 6 0.11 0.03 -0.04 0.02 -0.04 -0.01 0.00 -0.01 0.05 12 6 0.00 -0.01 -0.00 -0.01 0.04 0.05 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 -0.08 -0.03 -0.01 0.23 -0.16 0.09 -0.05 0.11 -0.05 15 6 0.16 -0.03 -0.07 0.01 -0.06 -0.03 0.01 0.10 -0.03 16 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.04 17 6 -0.02 -0.01 -0.00 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 18 6 0.09 0.10 -0.01 -0.02 0.03 -0.00 0.01 -0.00 -0.01 19 6 -0.01 0.02 -0.02 -0.01 -0.00 -0.02 -0.00 0.01 -0.05 20 6 -0.03 0.01 -0.00 -0.03 -0.00 -0.01 -0.04 -0.03 -0.03 21 6 0.00 -0.00 -0.01 0.03 0.08 0.02 0.07 -0.09 -0.06 22 6 0.12 0.24 -0.00 -0.09 0.14 0.01 0.02 -0.14 -0.03 23 6 -0.04 0.01 -0.01 -0.03 -0.01 -0.01 -0.05 -0.02 -0.02 24 6 0.05 -0.04 0.03 -0.00 -0.02 -0.00 0.02 -0.00 0.02 25 6 0.00 -0.00 -0.00 -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 0.02 27 6 -0.08 -0.12 0.03 0.02 -0.04 -0.01 -0.01 0.00 0.02 28 6 -0.06 -0.01 0.07 0.01 0.00 -0.01 0.00 0.00 0.00 29 6 -0.14 -0.04 0.02 0.01 -0.00 -0.01 -0.03 -0.00 0.01 30 6 -0.20 0.06 0.07 0.01 0.05 -0.01 -0.02 -0.01 -0.00 31 6 -0.24 0.04 0.08 0.02 0.05 -0.01 -0.03 -0.01 -0.00 32 1 0.14 0.09 0.02 0.01 -0.04 -0.01 0.06 -0.07 0.06 33 1 -0.01 -0.00 0.06 0.01 -0.03 0.09 0.01 -0.04 0.11 34 1 -0.04 -0.04 -0.03 -0.08 0.08 0.04 -0.14 0.08 0.00 35 1 -0.03 -0.18 -0.06 0.27 -0.18 0.12 -0.04 0.17 0.00 36 1 -0.13 0.16 0.04 0.31 -0.40 -0.01 -0.07 0.24 -0.05 37 1 -0.27 -0.10 0.00 0.36 -0.05 0.30 -0.12 0.05 -0.18 38 1 -0.07 0.11 0.03 0.04 0.03 0.07 0.37 -0.16 -0.01 39 1 -0.03 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 0.00 -0.00 -0.01 0.06 0.09 0.05 0.13 -0.19 -0.08 43 1 0.12 0.35 -0.01 -0.14 0.23 0.04 0.03 -0.28 -0.03 44 1 0.00 0.00 -0.00 -0.14 -0.01 -0.06 -0.08 0.11 0.12 45 1 -0.02 -0.21 0.07 0.03 -0.09 -0.02 0.01 0.04 0.03 46 1 -0.13 -0.19 0.11 0.03 -0.06 -0.02 -0.03 0.00 0.05 47 1 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.02 0.02 -0.02 48 1 -0.10 -0.05 0.02 0.01 -0.01 -0.01 -0.04 0.00 0.01 25 26 27 A A A Frequencies -- 316.8794 338.8785 365.9410 Red. masses -- 7.6665 7.0604 5.4737 Frc consts -- 0.4536 0.4777 0.4319 IR Inten -- 1.3159 9.2501 3.0588 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.11 -0.00 0.01 -0.01 -0.00 -0.03 -0.02 2 9 -0.24 -0.07 0.09 0.24 0.09 -0.06 0.05 -0.04 -0.01 3 9 0.02 -0.03 0.14 -0.02 0.02 -0.19 -0.09 0.10 -0.15 4 8 0.01 0.37 -0.03 -0.07 0.21 0.25 0.13 0.02 -0.01 5 7 -0.01 -0.12 -0.15 0.08 -0.03 -0.19 -0.10 -0.12 -0.04 6 7 -0.06 -0.04 0.06 -0.00 0.03 -0.00 0.02 -0.06 -0.01 7 7 -0.02 -0.07 -0.11 -0.00 0.07 -0.16 -0.03 -0.13 -0.01 8 7 0.09 -0.04 0.05 0.06 -0.08 0.07 0.05 0.03 0.01 9 7 0.05 0.01 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.09 0.10 -0.11 -0.07 -0.06 0.10 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 -0.04 -0.06 -0.06 0.05 0.14 0.08 -0.03 13 6 0.06 0.03 0.01 -0.05 -0.08 -0.01 -0.04 0.21 0.07 14 6 -0.02 -0.07 0.04 -0.01 -0.04 0.02 0.06 0.03 0.07 15 6 -0.05 -0.03 0.06 0.00 0.01 -0.01 0.00 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 -0.03 -0.04 0.01 -0.08 0.12 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 0.04 -0.00 -0.03 -0.05 0.02 0.08 -0.03 -0.20 0.05 21 6 0.05 -0.13 -0.08 0.13 -0.13 -0.09 -0.07 -0.07 -0.03 22 6 -0.03 0.02 0.03 0.00 -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 0.03 24 6 -0.04 0.00 -0.06 0.00 -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 0.02 0.01 -0.06 -0.00 -0.00 0.01 -0.00 0.01 -0.00 28 6 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 29 6 0.06 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 30 6 0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 31 6 0.07 0.02 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.12 0.20 -0.10 0.04 -0.07 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 -0.13 -0.13 -0.21 0.15 0.09 0.36 0.04 0.04 35 1 -0.02 -0.19 -0.04 0.08 -0.10 0.06 0.05 0.04 0.07 36 1 -0.03 -0.10 0.07 0.01 0.05 -0.04 0.09 -0.07 0.05 37 1 -0.05 -0.04 0.15 -0.11 -0.08 0.05 0.14 0.08 0.13 38 1 -0.11 0.36 0.14 -0.28 0.16 0.27 0.21 0.03 -0.02 39 1 0.04 0.05 0.03 -0.05 -0.02 -0.00 -0.14 0.18 0.05 40 1 0.06 0.05 -0.04 -0.07 0.00 0.11 0.00 -0.07 0.10 41 1 0.07 -0.00 -0.04 -0.10 0.05 0.10 -0.01 -0.32 0.03 42 1 0.07 -0.20 -0.11 0.23 -0.25 -0.12 -0.14 -0.07 -0.06 43 1 -0.02 0.05 0.02 0.01 -0.05 -0.01 -0.04 0.12 0.02 44 1 0.05 0.07 0.10 -0.10 0.13 0.13 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 -0.00 -0.00 0.01 -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 -- 392.0583 403.5142 406.0034 Red. masses -- 6.3499 4.7931 3.0783 Frc consts -- 0.5751 0.4598 0.2990 IR Inten -- 0.7673 4.4811 0.3520 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 0.01 3 9 -0.04 -0.00 -0.21 -0.02 -0.07 -0.04 0.01 0.02 0.00 4 8 0.23 0.07 -0.05 0.04 0.02 -0.02 -0.00 -0.01 0.00 5 7 0.00 0.06 0.09 -0.02 -0.03 0.01 0.01 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 0.01 13 6 0.06 -0.11 -0.02 0.06 -0.17 -0.03 -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 0.02 0.01 17 6 -0.04 -0.12 0.03 0.03 -0.19 -0.03 -0.01 0.04 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 -0.01 0.10 -0.01 0.02 0.00 0.00 -0.00 0.00 20 6 -0.09 0.04 0.15 -0.05 0.15 0.06 0.01 -0.03 -0.01 21 6 -0.03 0.10 0.05 -0.01 -0.02 0.01 0.00 0.01 -0.00 22 6 0.03 -0.09 0.04 -0.06 0.07 0.03 0.02 -0.03 -0.01 23 6 -0.11 0.02 0.10 -0.06 0.11 0.03 0.01 -0.02 -0.00 24 6 -0.03 0.02 -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 0.01 -0.00 26 6 -0.05 -0.00 -0.04 -0.02 -0.06 -0.04 0.04 -0.20 -0.02 27 6 0.00 -0.01 -0.06 -0.02 0.08 -0.03 -0.04 0.21 0.03 28 6 -0.03 -0.03 0.00 -0.04 0.07 0.01 -0.03 0.20 0.03 29 6 0.02 0.01 -0.02 0.03 -0.05 -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 0.01 0.00 -0.18 0.03 0.21 0.17 -0.01 -0.04 -0.04 33 1 0.00 0.02 0.02 0.04 0.11 -0.16 -0.02 -0.04 0.05 34 1 0.01 -0.10 -0.09 0.19 0.03 0.01 -0.06 -0.02 -0.01 35 1 -0.11 -0.28 -0.26 -0.01 0.26 0.18 -0.00 -0.06 -0.04 36 1 -0.13 -0.09 -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 0.06 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 -0.05 -0.01 42 1 -0.05 0.16 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 0.02 0.01 -0.01 44 1 -0.04 -0.06 -0.09 0.06 -0.03 0.01 -0.02 0.00 -0.00 45 1 -0.08 -0.00 -0.05 -0.03 -0.14 -0.05 0.09 -0.45 -0.05 46 1 0.03 -0.03 -0.10 -0.02 0.17 -0.04 -0.08 0.41 0.07 47 1 -0.05 -0.05 0.03 -0.07 0.15 0.04 -0.07 0.42 0.05 48 1 0.06 0.01 -0.02 0.06 -0.11 -0.03 0.08 -0.45 -0.06 31 32 33 A A A Frequencies -- 424.1743 447.0096 463.5637 Red. masses -- 2.5084 5.5571 5.1356 Frc consts -- 0.2659 0.6542 0.6502 IR Inten -- 2.3209 0.3491 1.2061 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.01 -0.09 -0.02 -0.03 -0.01 0.04 -0.02 2 9 -0.00 -0.01 -0.04 0.03 0.02 -0.03 -0.00 0.00 -0.00 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 -0.07 -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 0.02 0.20 0.01 0.13 0.02 -0.13 -0.03 7 7 -0.02 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.01 -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 -0.01 -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 -0.01 11 6 0.03 -0.07 -0.02 0.13 0.01 0.00 -0.01 0.02 0.04 12 6 0.17 0.10 0.00 -0.04 -0.02 0.05 -0.02 -0.01 0.00 13 6 0.01 -0.02 0.03 -0.00 0.01 0.02 0.01 0.00 -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 -0.01 0.14 0.03 -0.01 0.01 -0.06 0.00 16 6 -0.02 -0.02 -0.02 -0.01 0.00 -0.02 0.01 0.00 -0.01 17 6 0.03 -0.03 0.01 -0.01 0.12 0.04 -0.00 0.00 -0.00 18 6 0.00 0.02 0.01 0.12 -0.00 0.17 -0.02 0.06 -0.00 19 6 -0.02 0.01 -0.06 -0.01 0.03 -0.02 0.00 0.00 0.01 20 6 0.01 0.04 -0.03 0.03 -0.07 -0.04 -0.00 -0.00 0.01 21 6 -0.04 0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.06 0.01 0.00 -0.02 0.19 0.03 -0.15 -0.03 23 6 -0.02 0.03 -0.05 0.01 -0.07 -0.04 -0.00 -0.00 0.01 24 6 -0.01 0.02 -0.01 -0.03 0.02 -0.16 -0.06 0.32 0.05 25 6 0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 26 6 -0.01 -0.01 -0.01 -0.11 -0.00 -0.13 -0.00 0.03 0.01 27 6 -0.00 0.00 -0.01 -0.01 0.02 -0.20 -0.00 0.03 0.01 28 6 -0.01 -0.01 -0.00 -0.07 -0.02 0.00 0.04 -0.19 -0.02 29 6 0.01 -0.02 -0.01 0.06 0.02 -0.09 0.03 -0.19 -0.02 30 6 -0.00 0.01 0.00 -0.01 -0.00 0.03 -0.02 0.10 0.01 31 6 -0.00 0.02 0.01 0.03 -0.01 0.14 -0.06 0.30 0.03 32 1 0.04 -0.11 -0.03 0.21 -0.02 0.05 -0.02 0.05 0.05 33 1 0.15 0.31 -0.44 -0.04 -0.07 0.19 -0.02 -0.03 0.09 34 1 0.58 0.23 0.20 -0.18 -0.02 0.00 -0.09 -0.04 -0.04 35 1 0.00 -0.10 -0.06 -0.07 -0.07 -0.08 0.01 0.10 0.08 36 1 -0.02 -0.04 -0.03 -0.09 0.10 0.11 0.03 0.03 0.03 37 1 -0.04 -0.09 -0.05 -0.10 -0.04 -0.04 0.04 0.06 0.03 38 1 -0.17 0.03 0.10 -0.06 -0.07 -0.04 0.02 0.01 -0.02 39 1 0.05 -0.06 0.02 -0.04 0.23 0.06 -0.01 0.01 -0.01 40 1 -0.04 0.00 -0.09 -0.05 0.12 -0.01 0.02 0.01 0.02 41 1 0.08 0.06 -0.05 0.06 -0.07 -0.05 -0.01 -0.01 0.01 42 1 -0.08 0.03 -0.01 0.03 -0.02 -0.01 0.01 -0.02 -0.00 43 1 0.01 -0.10 0.01 -0.14 -0.04 0.32 0.02 -0.13 -0.02 44 1 0.06 0.01 -0.01 -0.03 0.01 0.01 0.00 -0.00 0.01 45 1 -0.01 -0.03 -0.01 -0.24 -0.03 -0.14 0.05 -0.20 -0.02 46 1 0.00 -0.00 -0.02 0.03 0.03 -0.26 0.03 -0.18 -0.01 47 1 -0.01 -0.02 0.00 -0.12 -0.04 0.06 0.10 -0.47 -0.07 48 1 0.02 -0.04 -0.01 0.19 0.04 -0.08 0.08 -0.48 -0.06 34 35 36 A A A Frequencies -- 478.3548 517.3358 528.3914 Red. masses -- 3.0948 6.4278 4.8910 Frc consts -- 0.4172 1.0136 0.8046 IR Inten -- 8.7184 5.4188 18.6558 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.01 0.02 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.01 0.23 0.00 0.24 -0.02 -0.04 0.10 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 -0.00 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 -0.00 -0.00 0.01 -0.00 -0.00 -0.04 -0.02 0.00 10 6 -0.01 0.03 0.01 0.01 0.02 -0.05 -0.17 -0.04 -0.07 11 6 -0.01 0.00 -0.04 0.00 0.04 -0.03 -0.09 0.02 -0.04 12 6 -0.02 -0.00 0.04 -0.04 -0.02 -0.02 -0.00 -0.02 -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 -0.02 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 0.01 -0.05 0.19 -0.05 -0.02 0.09 17 6 0.04 -0.17 -0.04 -0.07 -0.05 0.11 -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 -0.03 0.02 0.05 -0.19 -0.02 -0.03 0.07 20 6 -0.02 0.09 0.02 -0.02 0.05 -0.24 -0.07 0.01 -0.11 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 0.12 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 0.01 0.03 -0.02 27 6 -0.00 0.00 -0.03 -0.00 0.00 0.01 0.01 0.02 -0.04 28 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.01 29 6 0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.02 -0.01 -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 0.00 0.02 -0.00 0.01 -0.01 -0.02 0.03 0.06 32 1 0.01 -0.01 -0.04 -0.01 0.05 -0.03 -0.03 -0.02 -0.02 33 1 -0.02 -0.03 0.16 -0.04 -0.06 0.09 0.03 -0.00 -0.59 34 1 -0.13 -0.02 -0.00 -0.12 -0.08 -0.08 0.37 0.08 0.02 35 1 0.01 -0.07 -0.05 -0.00 -0.04 -0.03 0.03 -0.02 0.01 36 1 0.01 -0.07 -0.02 -0.01 -0.02 0.01 0.02 -0.05 -0.07 37 1 0.02 -0.02 0.03 -0.01 0.01 0.05 -0.00 0.01 0.04 38 1 -0.17 -0.09 -0.19 0.29 0.07 0.09 0.13 0.04 0.14 39 1 0.12 -0.55 -0.12 0.07 -0.03 0.25 -0.02 0.01 -0.07 40 1 0.10 -0.55 -0.13 -0.20 0.05 -0.39 -0.14 -0.04 -0.04 41 1 0.01 -0.01 -0.01 0.24 0.14 -0.32 -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 0.01 0.04 -0.02 -0.04 0.12 0.11 44 1 0.01 0.03 0.03 -0.01 -0.01 -0.00 0.02 -0.03 -0.02 45 1 -0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.01 0.01 -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 -0.01 0.00 0.00 -0.02 -0.00 0.04 -0.05 -0.02 48 1 0.03 -0.00 -0.01 -0.00 -0.02 0.00 0.06 -0.03 -0.04 37 38 39 A A A Frequencies -- 540.5067 560.8066 567.5822 Red. masses -- 8.8894 1.3149 3.6608 Frc consts -- 1.5301 0.2437 0.6948 IR Inten -- 10.3644 106.0469 30.3341 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.05 -0.15 0.00 0.01 -0.03 0.00 -0.03 0.03 2 9 -0.00 -0.00 0.01 0.00 0.00 -0.02 0.01 0.02 -0.07 3 9 0.02 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.03 4 8 0.01 0.01 0.01 -0.03 0.01 -0.04 -0.01 -0.02 -0.01 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 0.02 0.00 0.00 -0.02 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 0.00 0.00 -0.00 0.01 9 7 0.28 0.07 -0.15 -0.01 0.02 0.00 0.03 -0.10 -0.02 10 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.01 11 6 0.01 -0.00 -0.01 -0.02 -0.03 0.03 0.02 0.03 -0.05 12 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.03 -0.00 0.01 0.01 13 6 -0.02 0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.04 14 6 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.00 -0.03 -0.04 15 6 0.01 0.02 -0.01 0.00 -0.06 0.01 -0.02 0.12 -0.01 16 6 -0.01 0.01 0.01 -0.03 0.02 -0.00 -0.05 -0.02 -0.03 17 6 -0.01 0.00 -0.01 0.02 -0.02 -0.00 0.06 -0.01 0.04 18 6 -0.08 -0.04 0.12 0.00 0.03 0.02 0.01 -0.08 -0.02 19 6 -0.00 -0.01 0.01 -0.02 -0.02 0.01 -0.06 -0.01 0.01 20 6 -0.01 -0.00 -0.01 0.02 0.01 0.01 0.06 0.01 0.04 21 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.00 22 6 0.07 0.00 0.14 0.01 -0.02 0.02 -0.02 0.07 -0.01 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 0.01 -0.00 0.02 -0.12 -0.01 25 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 26 6 -0.26 -0.05 -0.01 0.01 -0.01 -0.01 -0.02 0.07 0.02 27 6 -0.17 -0.05 0.15 0.01 -0.01 -0.01 -0.02 0.08 0.02 28 6 -0.25 -0.04 -0.04 0.00 0.01 -0.00 -0.00 -0.05 -0.01 29 6 -0.13 -0.05 0.16 0.00 0.02 -0.01 0.00 -0.06 -0.01 30 6 0.09 0.02 -0.05 -0.01 0.03 0.00 0.04 -0.19 -0.03 31 6 0.28 0.07 -0.06 0.01 -0.05 0.01 -0.04 0.28 0.04 32 1 0.02 -0.01 0.00 -0.03 -0.02 0.03 0.04 0.00 -0.05 33 1 0.00 -0.00 -0.05 -0.00 -0.01 -0.01 -0.01 0.01 0.05 34 1 0.03 0.00 -0.00 -0.00 -0.02 -0.04 -0.02 0.00 -0.00 35 1 -0.01 -0.01 -0.02 0.01 0.07 0.06 -0.00 -0.12 -0.09 36 1 -0.01 0.01 0.01 0.02 0.01 -0.02 -0.02 -0.03 0.01 37 1 -0.01 -0.01 -0.02 0.02 0.00 -0.03 -0.04 -0.02 0.04 38 1 -0.01 -0.00 -0.00 0.74 0.26 0.57 0.45 0.11 0.28 39 1 -0.00 -0.00 -0.01 0.05 -0.01 0.03 0.09 0.01 0.08 40 1 -0.01 -0.02 -0.01 -0.02 -0.07 -0.01 -0.07 -0.01 -0.01 41 1 -0.03 -0.01 -0.01 0.01 0.00 0.01 0.10 0.01 0.03 42 1 0.00 0.01 0.00 0.01 0.01 0.01 0.01 -0.01 0.00 43 1 0.04 0.01 0.15 -0.00 -0.06 0.03 -0.00 0.10 -0.02 44 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 45 1 -0.17 -0.03 -0.00 0.01 -0.05 -0.01 -0.07 0.38 0.06 46 1 -0.12 -0.03 0.07 0.01 -0.06 -0.01 -0.08 0.37 0.06 47 1 -0.37 -0.09 0.15 0.01 -0.01 -0.01 -0.06 0.22 0.03 48 1 -0.34 -0.08 0.13 0.01 -0.02 -0.01 -0.06 0.20 0.03 40 41 42 A A A Frequencies -- 572.8468 577.8884 609.8446 Red. masses -- 7.0355 4.3374 4.5918 Frc consts -- 1.3603 0.8534 1.0062 IR Inten -- 0.1219 3.4637 9.2850 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 -0.05 -0.04 0.11 2 9 -0.00 -0.00 0.01 0.02 0.04 -0.10 -0.03 -0.05 0.07 3 9 -0.01 -0.00 -0.01 0.01 -0.02 0.06 -0.01 0.03 -0.05 4 8 -0.00 0.00 -0.00 0.04 -0.05 0.01 -0.10 -0.03 0.04 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.02 6 7 -0.02 0.01 -0.03 0.03 -0.07 -0.06 0.06 0.01 -0.14 7 7 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 8 7 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 9 7 -0.08 0.00 -0.13 0.01 0.06 -0.01 0.05 0.01 -0.01 10 6 0.01 0.00 0.00 -0.03 0.03 0.01 0.01 -0.07 0.05 11 6 -0.02 -0.01 0.01 0.04 0.11 -0.12 0.16 -0.03 0.04 12 6 0.00 0.00 0.01 -0.01 0.02 0.01 0.02 -0.01 0.02 13 6 0.01 0.00 -0.00 -0.04 -0.03 0.06 0.05 0.00 -0.07 14 6 0.00 0.00 0.01 -0.00 -0.03 -0.06 0.01 0.00 0.01 15 6 -0.01 -0.03 -0.01 -0.02 0.23 -0.04 0.10 0.14 -0.05 16 6 0.02 -0.01 -0.00 -0.11 -0.07 -0.03 0.10 0.18 0.03 17 6 -0.01 0.00 -0.00 0.08 -0.00 0.07 -0.08 -0.01 -0.09 18 6 -0.01 0.01 -0.03 0.00 -0.07 -0.04 0.00 -0.05 -0.07 19 6 0.02 0.01 -0.00 -0.12 -0.02 0.02 0.14 0.02 -0.01 20 6 -0.01 -0.00 -0.00 0.09 0.01 0.05 -0.10 0.00 -0.04 21 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 22 6 -0.01 -0.00 -0.04 -0.02 0.02 -0.04 -0.06 0.01 -0.08 23 6 -0.01 -0.00 -0.00 0.01 0.02 -0.00 0.00 -0.09 0.00 24 6 0.07 -0.01 0.12 -0.04 0.12 0.03 -0.03 0.01 0.02 25 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 26 6 0.04 -0.01 0.12 -0.02 -0.01 0.02 -0.06 -0.00 0.03 27 6 0.08 0.00 0.10 -0.00 -0.03 0.02 -0.01 0.00 0.03 28 6 -0.13 0.00 -0.20 -0.03 -0.01 -0.01 -0.06 -0.02 0.00 29 6 -0.06 0.02 -0.25 -0.02 0.00 0.00 -0.02 -0.01 0.02 30 6 -0.08 -0.00 -0.16 -0.03 0.16 0.01 -0.00 0.02 -0.01 31 6 0.22 -0.02 0.51 0.06 -0.16 -0.02 0.03 0.00 -0.05 32 1 -0.03 0.00 0.01 0.09 0.05 -0.11 0.27 -0.08 0.10 33 1 0.00 0.00 0.02 -0.01 0.01 0.04 0.02 0.03 -0.07 34 1 -0.01 -0.00 0.00 -0.03 0.01 0.00 0.10 0.07 0.09 35 1 0.01 0.03 0.03 -0.01 -0.25 -0.19 -0.05 -0.04 -0.07 36 1 0.02 -0.01 -0.02 -0.04 -0.07 0.03 -0.08 0.18 0.14 37 1 0.02 0.01 -0.00 -0.07 -0.01 0.13 -0.10 -0.08 -0.11 38 1 -0.10 -0.03 -0.07 0.20 -0.01 -0.00 0.32 0.10 0.41 39 1 -0.02 -0.00 -0.01 0.12 0.01 0.11 -0.13 0.03 -0.12 40 1 0.03 0.02 0.01 -0.19 0.02 -0.03 0.24 -0.05 0.06 41 1 -0.00 -0.00 -0.00 0.14 0.02 0.03 -0.21 0.11 0.02 42 1 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.02 0.03 0.02 43 1 0.03 -0.02 -0.07 -0.01 0.28 -0.06 0.02 0.16 -0.15 44 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 -0.01 45 1 0.25 0.04 0.14 0.06 -0.32 -0.02 -0.04 -0.06 0.03 46 1 -0.03 -0.03 0.26 0.05 -0.30 -0.01 -0.00 -0.04 0.02 47 1 -0.02 0.06 -0.37 0.02 -0.30 -0.04 -0.07 -0.08 0.02 48 1 -0.25 0.00 -0.26 0.00 -0.27 -0.03 -0.05 -0.07 0.01 43 44 45 A A A Frequencies -- 611.1203 626.2473 638.1953 Red. masses -- 4.9244 5.5376 3.6468 Frc consts -- 1.0836 1.2796 0.8751 IR Inten -- 11.3157 11.0038 11.6666 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.00 0.02 0.05 -0.01 -0.11 -0.01 -0.01 -0.01 2 9 0.04 -0.03 -0.08 -0.02 -0.04 0.00 -0.01 0.02 -0.00 3 9 0.00 0.04 0.06 -0.12 0.01 -0.03 -0.04 -0.04 -0.02 4 8 0.09 0.09 -0.00 -0.05 0.01 0.01 0.00 0.05 0.02 5 7 -0.02 -0.03 -0.01 -0.01 -0.02 -0.02 -0.06 -0.07 -0.05 6 7 0.01 0.02 -0.04 -0.08 -0.04 0.13 -0.00 0.00 -0.01 7 7 0.03 0.05 0.06 0.01 0.03 0.02 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 0.01 0.00 -0.00 -0.05 -0.01 0.01 0.00 0.00 0.00 10 6 0.02 -0.08 -0.08 -0.00 -0.05 0.00 0.00 -0.10 -0.04 11 6 0.07 -0.02 0.06 -0.12 -0.06 -0.01 0.03 -0.07 0.06 12 6 -0.03 -0.11 -0.16 -0.00 -0.03 -0.01 -0.02 -0.11 -0.12 13 6 -0.03 -0.09 0.04 0.12 -0.03 0.00 0.04 0.02 0.02 14 6 0.00 0.06 0.06 -0.03 -0.04 -0.06 -0.01 0.01 0.02 15 6 0.06 -0.07 0.00 -0.17 0.22 0.11 0.00 0.08 0.04 16 6 -0.18 0.24 0.06 0.09 0.15 -0.01 0.04 -0.02 -0.02 17 6 0.07 -0.00 0.07 0.07 -0.05 0.04 0.02 0.11 0.07 18 6 -0.02 0.05 -0.02 0.02 -0.16 0.03 0.01 -0.05 -0.02 19 6 -0.13 -0.03 0.01 0.11 0.07 -0.03 0.05 -0.07 -0.04 20 6 0.07 0.05 0.04 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 -0.02 -0.02 -0.04 0.04 0.04 0.07 -0.01 0.01 -0.01 23 6 0.07 -0.22 -0.07 -0.02 -0.21 -0.05 -0.08 0.25 0.05 24 6 -0.00 -0.02 0.01 0.01 0.04 -0.01 -0.00 0.01 0.00 25 6 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 26 6 -0.01 -0.02 0.01 0.05 0.06 -0.03 -0.01 0.01 0.01 27 6 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.01 0.00 28 6 -0.02 0.01 0.00 0.07 -0.02 -0.01 -0.00 -0.01 -0.00 29 6 -0.01 0.01 0.00 0.02 -0.02 -0.02 0.00 -0.01 -0.01 30 6 0.00 -0.02 -0.01 -0.01 0.05 0.01 -0.00 0.01 -0.00 31 6 0.00 0.01 -0.01 -0.02 -0.02 0.05 -0.00 -0.00 -0.01 32 1 0.05 0.04 0.08 -0.16 -0.06 -0.04 0.04 -0.05 0.09 33 1 -0.03 -0.11 -0.25 -0.00 -0.01 -0.08 -0.03 -0.07 -0.23 34 1 0.06 -0.14 -0.15 0.05 0.01 0.02 0.08 -0.10 -0.09 35 1 -0.04 0.13 0.08 -0.00 0.02 0.00 -0.04 0.12 0.06 36 1 -0.03 0.16 0.10 0.01 -0.06 -0.12 -0.03 0.14 0.04 37 1 -0.02 0.01 -0.08 -0.00 -0.04 -0.08 -0.03 -0.05 -0.16 38 1 -0.36 -0.04 -0.17 -0.03 0.02 0.10 -0.21 -0.00 0.03 39 1 0.10 0.04 0.12 -0.00 0.04 0.02 0.04 -0.03 0.02 40 1 -0.21 -0.04 -0.07 0.23 0.17 0.12 0.15 -0.32 -0.05 41 1 0.07 0.38 0.09 0.06 0.39 0.14 0.21 -0.52 -0.09 42 1 0.05 0.15 0.11 0.04 0.05 0.04 0.12 0.20 0.16 43 1 0.03 -0.11 -0.07 -0.12 0.37 0.17 -0.03 0.15 0.00 44 1 -0.02 -0.04 -0.05 -0.02 -0.01 -0.01 -0.04 -0.04 -0.05 45 1 -0.01 0.03 0.02 0.07 -0.08 -0.04 0.00 -0.03 0.00 46 1 -0.01 0.03 0.02 0.02 -0.08 -0.03 0.01 -0.02 0.00 47 1 -0.03 0.06 0.01 0.12 -0.15 -0.06 0.01 -0.06 -0.01 48 1 -0.03 0.05 0.01 0.08 -0.14 -0.03 0.01 -0.05 -0.01 46 47 48 A A A Frequencies -- 661.8922 668.7145 687.2456 Red. masses -- 7.4956 4.3378 4.2797 Frc consts -- 1.9348 1.1429 1.1909 IR Inten -- 0.3777 14.5226 6.3208 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 -0.00 0.02 0.04 -0.01 -0.02 -0.03 0.06 5 7 0.02 0.02 0.02 0.18 0.16 0.19 0.01 0.02 0.02 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 -0.12 -0.07 -0.08 0.04 0.04 0.03 8 7 0.01 0.01 0.01 0.05 0.15 0.08 0.07 0.07 0.07 9 7 0.02 -0.01 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 -0.11 -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 0.01 0.02 18 6 0.01 -0.02 0.02 0.01 -0.07 -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 -0.15 -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 0.06 0.01 -0.04 -0.00 0.00 24 6 0.03 -0.00 0.07 -0.00 -0.00 -0.00 -0.01 0.03 0.00 25 6 -0.00 0.00 -0.00 -0.04 0.02 -0.02 -0.05 -0.07 -0.06 26 6 -0.18 -0.07 0.29 0.00 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 -0.31 -0.06 -0.01 0.02 -0.01 -0.00 -0.02 0.06 0.01 29 6 0.21 0.07 -0.25 -0.01 -0.02 0.01 -0.01 0.06 0.01 30 6 -0.03 0.01 -0.06 -0.00 0.02 0.01 0.02 -0.08 -0.01 31 6 -0.14 0.01 -0.27 0.01 -0.00 0.01 -0.00 0.01 -0.00 32 1 -0.03 -0.01 -0.02 0.03 -0.04 0.08 -0.01 0.02 -0.04 33 1 0.01 -0.02 0.01 0.09 -0.26 -0.07 -0.04 -0.05 -0.24 34 1 -0.00 -0.01 -0.00 0.06 -0.14 -0.06 0.08 0.02 -0.01 35 1 -0.01 -0.00 -0.01 -0.03 0.11 0.06 0.02 -0.07 -0.03 36 1 -0.01 -0.01 -0.01 -0.03 0.12 0.03 0.02 -0.08 -0.04 37 1 -0.00 -0.01 -0.02 -0.02 -0.05 -0.16 0.00 0.04 0.12 38 1 -0.00 0.00 -0.00 -0.08 0.03 0.07 0.02 -0.02 0.04 39 1 0.00 -0.00 0.00 0.02 0.03 0.03 0.05 0.01 0.01 40 1 -0.01 0.01 0.00 0.01 -0.14 -0.04 0.17 -0.00 0.06 41 1 0.00 0.01 0.00 0.07 -0.11 -0.02 0.12 0.00 0.04 42 1 -0.04 -0.04 -0.04 -0.43 -0.32 -0.39 -0.11 -0.14 -0.12 43 1 -0.06 0.03 0.11 -0.04 0.18 0.00 0.10 -0.48 -0.04 44 1 -0.00 -0.00 -0.00 -0.07 -0.04 -0.09 -0.16 -0.20 -0.17 45 1 -0.10 -0.07 0.29 0.01 -0.03 -0.02 -0.02 0.08 0.01 46 1 0.33 0.05 0.09 -0.01 -0.02 -0.00 -0.00 0.05 0.00 47 1 -0.27 -0.06 -0.06 0.03 -0.07 -0.01 -0.06 0.29 0.04 48 1 0.16 0.05 -0.25 0.00 -0.07 0.00 -0.05 0.28 0.03 49 50 51 A A A Frequencies -- 692.7703 710.3700 716.5642 Red. masses -- 4.0267 4.1675 2.7900 Frc consts -- 1.1386 1.2391 0.8440 IR Inten -- 28.0218 14.3212 0.8959 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.01 -0.00 0.02 2 9 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.00 0.01 0.01 3 9 -0.02 -0.01 -0.01 0.09 0.01 0.02 -0.02 0.00 -0.00 4 8 -0.00 0.00 0.01 0.02 0.02 -0.07 0.01 0.03 -0.01 5 7 0.08 0.06 0.07 -0.02 -0.03 -0.03 0.01 -0.02 0.00 6 7 0.02 -0.08 -0.01 -0.06 -0.12 0.05 0.04 0.02 -0.04 7 7 -0.15 -0.14 -0.13 0.01 0.03 0.01 -0.01 0.01 0.01 8 7 -0.14 -0.13 -0.14 -0.00 0.02 0.01 -0.02 0.02 -0.01 9 7 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.01 10 6 -0.03 -0.02 -0.02 0.12 -0.02 0.02 -0.01 -0.01 -0.02 11 6 -0.01 0.00 -0.00 0.12 -0.06 0.03 -0.03 -0.07 0.05 12 6 0.02 -0.05 -0.02 0.08 0.03 0.12 0.02 -0.08 -0.04 13 6 0.02 -0.03 -0.01 -0.01 -0.08 -0.00 -0.04 0.21 0.04 14 6 -0.00 0.00 -0.00 0.01 -0.02 -0.02 -0.00 -0.00 0.02 15 6 -0.02 0.07 0.00 -0.06 0.15 0.17 0.03 0.02 -0.04 16 6 0.01 0.03 0.00 -0.07 0.04 0.02 0.04 -0.16 -0.04 17 6 0.02 0.02 0.01 -0.10 0.00 0.00 0.04 -0.06 -0.02 18 6 -0.02 0.11 0.02 -0.06 0.12 -0.02 0.02 0.02 0.01 19 6 0.02 -0.01 -0.01 -0.06 -0.04 0.01 -0.01 0.05 0.02 20 6 0.02 -0.02 0.02 -0.07 -0.03 -0.08 -0.00 0.09 0.03 21 6 0.04 0.08 0.05 0.00 0.01 -0.01 -0.00 0.02 -0.00 22 6 0.01 -0.02 0.00 0.03 -0.11 -0.04 0.02 -0.10 -0.01 23 6 -0.01 0.02 0.01 0.03 0.04 0.00 0.01 -0.09 -0.02 24 6 -0.00 0.02 0.00 -0.01 0.07 0.01 -0.01 0.05 0.00 25 6 0.13 0.18 0.14 -0.03 -0.00 -0.01 -0.01 0.01 -0.00 26 6 0.01 -0.04 -0.01 0.04 -0.06 -0.01 -0.01 -0.03 0.00 27 6 0.01 -0.03 -0.00 0.02 -0.07 0.00 -0.00 -0.05 -0.01 28 6 -0.00 0.02 0.00 0.02 0.07 -0.00 -0.02 0.04 0.01 29 6 -0.00 0.02 0.00 -0.01 0.06 0.01 -0.02 0.04 0.01 30 6 0.01 -0.04 -0.00 0.02 -0.10 -0.02 0.01 -0.08 -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 -0.03 0.02 -0.03 0.11 33 1 0.06 -0.14 -0.08 0.04 0.11 0.32 0.03 -0.09 -0.02 34 1 0.05 -0.06 -0.01 -0.07 0.01 0.07 0.01 -0.11 -0.06 35 1 -0.00 0.00 -0.00 -0.10 -0.04 -0.12 0.01 0.15 0.13 36 1 -0.01 0.01 0.00 -0.10 0.17 0.17 0.03 0.04 -0.07 37 1 -0.01 -0.00 -0.01 -0.10 -0.12 -0.18 0.04 -0.02 -0.11 38 1 0.05 0.02 0.07 -0.00 0.03 0.01 -0.06 0.01 0.00 39 1 0.02 0.04 0.02 -0.11 0.06 0.02 0.08 -0.26 -0.06 40 1 0.05 -0.04 0.01 -0.14 -0.12 -0.10 -0.05 0.28 0.07 41 1 0.05 -0.01 0.01 -0.14 -0.02 -0.06 0.03 -0.03 0.00 42 1 0.11 0.21 0.15 0.00 0.01 -0.01 -0.02 0.04 -0.00 43 1 0.03 -0.14 -0.01 -0.11 0.50 0.04 -0.13 0.71 0.07 44 1 0.41 0.48 0.42 -0.05 -0.03 -0.04 -0.00 0.01 -0.01 45 1 -0.00 0.03 0.00 0.06 -0.06 -0.01 -0.01 -0.11 -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 0.11 0.01 0.00 0.20 0.00 -0.03 0.09 0.02 48 1 -0.02 0.11 0.01 -0.04 0.22 0.03 -0.03 0.12 0.02 52 53 54 A A A Frequencies -- 722.5686 752.5685 760.7846 Red. masses -- 2.1763 7.3340 3.2412 Frc consts -- 0.6695 2.4473 1.1053 IR Inten -- 46.1909 2.5744 23.6296 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 -0.01 0.18 0.04 0.00 -0.01 -0.00 -0.00 4 8 -0.01 -0.02 0.03 0.01 -0.01 0.04 -0.00 -0.01 0.01 5 7 -0.00 0.03 0.01 0.02 -0.01 0.01 0.00 -0.01 -0.00 6 7 0.00 0.07 -0.00 0.02 0.02 -0.02 -0.02 0.05 0.01 7 7 0.01 -0.03 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 8 7 0.02 -0.03 0.01 -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 -0.04 0.03 0.01 -0.02 -0.00 -0.02 0.01 -0.01 0.00 11 6 -0.04 0.06 -0.04 -0.08 0.04 -0.03 0.00 0.02 -0.01 12 6 -0.06 0.07 -0.02 0.01 -0.07 -0.05 0.03 -0.03 0.01 13 6 0.03 -0.12 -0.03 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 -0.09 -0.06 -0.00 -0.02 -0.08 0.00 -0.03 0.00 16 6 -0.00 0.09 0.02 0.08 0.02 -0.03 -0.00 -0.00 0.00 17 6 0.02 0.04 0.01 -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 -0.02 -0.01 0.18 0.07 -0.14 -0.01 -0.00 0.00 20 6 0.03 -0.05 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 -0.10 -0.00 -0.00 -0.00 0.02 -0.03 0.13 0.01 23 6 -0.02 0.05 0.01 0.03 0.02 -0.03 -0.00 -0.00 0.00 24 6 -0.01 0.05 0.01 -0.00 0.01 0.00 -0.04 0.22 0.03 25 6 0.03 -0.02 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 -0.01 0.01 -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 0.03 0.01 -0.01 0.01 -0.00 -0.02 0.12 0.01 29 6 -0.01 0.03 0.00 0.00 0.01 -0.00 -0.02 0.12 0.02 30 6 0.01 -0.07 -0.01 0.00 -0.01 -0.00 0.04 -0.21 -0.03 31 6 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.01 0.06 0.01 32 1 -0.04 0.05 -0.04 -0.05 0.05 0.00 -0.00 0.01 -0.02 33 1 -0.05 0.05 -0.10 0.02 -0.11 -0.09 0.03 -0.03 0.01 34 1 -0.00 0.10 0.01 0.04 -0.09 -0.05 0.03 -0.03 0.01 35 1 0.05 -0.04 0.01 0.05 0.03 0.08 -0.00 -0.02 -0.02 36 1 0.05 -0.12 -0.07 0.06 -0.10 -0.10 -0.01 -0.00 0.02 37 1 0.04 0.08 0.15 0.06 0.08 0.12 -0.01 0.01 0.03 38 1 0.03 -0.02 -0.03 0.07 0.01 0.06 0.00 -0.01 0.01 39 1 -0.01 0.17 0.03 -0.32 -0.12 0.41 0.01 0.00 -0.02 40 1 0.07 -0.15 -0.01 0.24 0.06 -0.10 -0.01 0.00 0.00 41 1 0.03 0.04 0.02 0.06 0.06 -0.06 -0.01 -0.00 0.00 42 1 0.03 -0.04 0.01 -0.02 0.03 -0.00 -0.01 0.02 -0.01 43 1 -0.16 0.82 0.10 -0.01 0.02 0.03 0.11 -0.57 -0.07 44 1 0.03 -0.01 0.02 -0.00 0.01 -0.01 -0.01 0.00 -0.01 45 1 0.01 -0.13 -0.02 -0.00 -0.03 -0.01 0.09 -0.45 -0.06 46 1 0.01 -0.07 -0.01 0.01 -0.02 -0.01 0.09 -0.45 -0.06 47 1 -0.02 0.05 0.01 -0.01 0.00 0.00 -0.01 0.05 0.00 48 1 -0.02 0.09 0.01 0.01 0.01 -0.00 -0.01 0.05 0.01 55 56 57 A A A Frequencies -- 770.0074 772.3205 783.2618 Red. masses -- 4.5541 3.0257 6.6344 Frc consts -- 1.5909 1.0633 2.3981 IR Inten -- 0.9172 17.4237 7.5492 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.00 0.04 -0.00 0.01 -0.04 -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 -0.00 -0.02 -0.02 -0.04 -0.07 0.09 -0.00 -0.01 0.00 5 7 0.01 -0.13 -0.03 0.02 -0.04 0.01 0.00 -0.03 -0.01 6 7 0.04 0.01 -0.05 -0.07 0.01 0.08 0.01 -0.01 0.11 7 7 -0.03 0.09 0.01 -0.02 0.03 -0.00 -0.01 0.02 0.00 8 7 -0.07 0.09 -0.01 -0.03 0.03 -0.01 -0.01 0.02 -0.00 9 7 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.18 0.05 -0.08 10 6 0.05 -0.03 0.01 -0.02 -0.02 0.01 -0.00 0.00 0.00 11 6 -0.16 0.06 -0.06 0.14 0.17 -0.12 -0.07 0.02 -0.03 12 6 0.24 -0.21 0.18 0.04 -0.14 -0.03 0.05 -0.05 0.04 13 6 0.02 -0.08 -0.04 -0.01 0.05 0.01 0.00 -0.03 -0.01 14 6 -0.04 0.05 0.04 0.03 0.08 0.02 -0.02 0.01 -0.01 15 6 -0.03 0.02 -0.16 -0.00 -0.12 0.11 -0.03 -0.01 0.06 16 6 -0.03 0.04 0.01 0.03 -0.02 -0.01 -0.00 0.01 0.00 17 6 0.02 0.02 -0.06 0.01 0.01 -0.01 0.00 -0.00 -0.00 18 6 -0.00 0.02 0.06 -0.04 0.01 -0.03 0.16 0.04 -0.07 19 6 -0.03 -0.02 0.02 0.02 0.01 0.00 0.00 -0.00 -0.00 20 6 0.01 -0.04 -0.03 -0.00 0.03 0.01 0.00 -0.02 -0.00 21 6 0.01 0.06 -0.06 0.00 0.03 -0.02 0.00 0.01 -0.01 22 6 -0.01 -0.03 0.06 0.01 -0.02 -0.04 0.06 0.03 -0.11 23 6 -0.01 0.04 0.01 0.00 -0.02 -0.00 -0.00 0.01 0.00 24 6 -0.02 -0.03 0.01 -0.00 -0.02 0.00 0.18 0.05 -0.08 25 6 -0.09 0.06 -0.02 -0.03 0.03 -0.01 -0.02 0.01 -0.00 26 6 -0.01 0.01 -0.03 0.01 0.01 -0.01 0.01 -0.04 0.31 27 6 0.02 0.01 0.01 0.01 0.01 0.02 -0.22 -0.02 -0.19 28 6 -0.01 -0.01 -0.02 0.02 -0.00 -0.01 0.01 -0.03 0.23 29 6 0.03 -0.01 0.01 0.01 -0.01 0.01 -0.17 -0.01 -0.16 30 6 0.01 0.02 0.00 0.00 0.01 -0.00 -0.10 -0.03 0.05 31 6 -0.02 -0.01 0.00 -0.01 -0.00 0.01 0.14 0.03 -0.06 32 1 -0.14 0.17 0.03 0.06 0.02 -0.28 -0.12 0.04 -0.05 33 1 0.22 -0.18 0.24 0.06 -0.18 -0.17 0.05 -0.04 0.04 34 1 0.16 -0.25 0.14 0.14 -0.14 0.00 0.04 -0.05 0.04 35 1 0.10 0.13 0.21 -0.06 -0.36 -0.31 0.03 0.00 0.03 36 1 0.11 -0.16 -0.22 -0.11 0.05 0.36 0.03 -0.09 -0.08 37 1 0.12 0.16 0.20 -0.15 0.10 0.35 0.03 0.05 0.08 38 1 -0.02 -0.01 0.01 0.09 -0.04 0.08 0.01 -0.01 -0.01 39 1 -0.03 0.22 -0.03 0.04 -0.12 -0.04 -0.02 0.09 0.02 40 1 -0.04 -0.10 -0.02 0.04 0.06 0.04 0.01 -0.03 -0.01 41 1 -0.08 0.17 0.04 0.02 -0.12 -0.02 -0.02 0.09 0.02 42 1 -0.04 0.16 -0.03 -0.04 0.06 -0.02 -0.00 0.03 -0.01 43 1 -0.03 0.07 0.07 -0.04 0.20 -0.02 -0.02 -0.02 -0.04 44 1 -0.10 0.02 -0.07 -0.02 0.02 -0.02 -0.02 0.00 -0.01 45 1 0.01 0.06 -0.03 0.03 0.02 -0.00 -0.30 -0.09 0.28 46 1 0.04 0.07 -0.03 0.01 0.03 0.02 -0.43 -0.09 0.11 47 1 -0.02 -0.00 -0.00 0.02 -0.01 -0.02 0.11 0.01 0.10 48 1 0.02 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.02 -0.15 58 59 60 A A A Frequencies -- 823.9498 834.4220 839.2872 Red. masses -- 1.4138 1.4281 1.4116 Frc consts -- 0.5655 0.5858 0.5858 IR Inten -- 0.9142 68.1408 13.9411 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 -0.02 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 13 6 -0.02 0.07 0.02 -0.01 0.05 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 -0.12 -0.03 0.00 -0.00 -0.00 20 6 0.03 -0.09 -0.02 0.02 -0.07 -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 -0.01 -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 -0.12 -0.02 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 0.01 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 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.02 -0.01 -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 -0.02 -0.04 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 39 1 -0.09 0.41 0.08 -0.03 0.15 0.03 -0.00 0.00 0.00 40 1 0.11 -0.52 -0.12 -0.16 0.79 0.18 -0.00 0.01 0.00 41 1 -0.12 0.65 0.15 -0.09 0.48 0.11 -0.00 0.01 0.00 42 1 -0.03 -0.03 -0.03 0.05 0.06 0.06 -0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.06 0.01 44 1 0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 45 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.13 0.67 0.09 46 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.20 -0.03 47 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.12 0.62 0.08 48 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.04 -0.19 -0.03 61 62 63 A A A Frequencies -- 843.9386 861.7406 877.5353 Red. masses -- 1.3484 1.5455 4.9040 Frc consts -- 0.5658 0.6762 2.2250 IR Inten -- 14.9345 26.5296 33.5996 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 0.08 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 0.02 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 0.01 -0.07 -0.01 0.14 0.04 -0.08 19 6 -0.00 0.02 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 -0.10 -0.09 -0.00 -0.00 0.00 0.01 0.00 -0.01 22 6 0.00 0.00 -0.00 -0.01 0.02 0.00 0.36 0.09 -0.10 23 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 0.00 -0.02 0.11 0.01 0.03 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 0.05 -0.01 0.12 28 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.12 -0.01 -0.10 29 6 0.00 0.00 0.00 0.02 -0.11 -0.02 -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 -0.01 -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 -0.00 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 0.02 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 -0.10 -0.02 -0.00 0.00 0.00 0.02 -0.01 0.00 41 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.03 -0.07 -0.01 42 1 0.51 0.61 0.56 0.00 0.00 0.00 -0.00 0.00 -0.01 43 1 0.00 0.00 -0.00 0.00 -0.04 -0.00 0.62 0.14 -0.30 44 1 0.06 0.07 0.07 0.00 0.00 0.00 -0.01 -0.01 -0.01 45 1 -0.00 0.00 0.00 -0.01 0.06 0.01 0.04 0.03 -0.09 46 1 0.00 -0.00 0.00 -0.11 0.59 0.08 0.06 0.00 0.11 47 1 -0.00 0.00 0.00 -0.01 0.07 0.01 -0.20 -0.02 0.01 48 1 -0.00 -0.00 0.00 -0.14 0.74 0.10 -0.15 -0.04 0.15 64 65 66 A A A Frequencies -- 885.9657 919.8151 923.6127 Red. masses -- 1.3783 2.6068 4.8945 Frc consts -- 0.6374 1.2994 2.4600 IR Inten -- 5.4128 13.0451 3.8248 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 0.03 0.02 -0.04 5 7 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.02 0.00 0.04 -0.12 0.01 -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 0.01 0.02 -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 -0.03 -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 -0.02 0.06 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 0.01 0.01 0.03 0.04 0.03 0.03 15 6 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.01 -0.01 -0.04 16 6 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 -0.01 0.01 17 6 -0.00 0.00 0.00 0.00 -0.00 0.03 0.00 0.00 0.01 18 6 0.00 0.00 -0.00 0.02 0.01 -0.02 -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 -0.06 -0.01 -0.05 0.30 0.03 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 0.01 26 6 -0.00 -0.00 -0.00 -0.01 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 0.10 0.00 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 -0.00 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 -0.13 -0.09 33 1 -0.00 0.00 -0.02 -0.07 0.02 -0.46 -0.03 0.02 -0.15 34 1 0.02 0.01 0.02 0.41 0.26 0.54 0.13 0.08 0.16 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 -0.03 -0.03 -0.04 -0.10 -0.02 0.03 38 1 -0.00 0.00 -0.00 0.10 0.06 -0.12 0.02 0.02 -0.03 39 1 -0.00 -0.00 -0.00 0.05 -0.03 0.06 0.02 -0.03 0.01 40 1 -0.00 0.00 -0.00 0.08 0.02 0.02 0.02 0.00 0.01 41 1 0.00 -0.00 -0.00 0.07 0.05 0.02 0.01 0.04 0.01 42 1 -0.06 -0.08 -0.07 0.09 -0.03 -0.03 0.03 -0.01 -0.01 43 1 0.00 0.00 -0.00 -0.11 -0.01 -0.01 0.59 0.12 0.04 44 1 0.51 0.61 0.56 -0.09 -0.02 0.01 -0.03 -0.01 0.00 45 1 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.09 0.00 0.08 46 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.01 -0.07 47 1 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.15 0.05 0.01 48 1 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.10 0.04 -0.12 67 68 69 A A A Frequencies -- 957.5486 962.0065 965.7421 Red. masses -- 1.3737 1.3079 5.5314 Frc consts -- 0.7421 0.7132 3.0395 IR Inten -- 2.1160 0.1528 20.6181 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 0.01 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 0.01 -0.04 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 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.03 0.05 13 6 -0.01 0.01 -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 0.03 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 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 17 6 0.03 -0.12 -0.02 -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 -0.03 -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 0.00 0.00 -0.00 25 6 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.05 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 -0.02 -0.01 -0.00 -0.00 29 6 0.00 0.00 -0.01 -0.00 0.01 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 0.01 -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 0.01 0.06 37 1 -0.00 -0.06 -0.10 0.00 -0.00 -0.00 -0.02 0.05 0.10 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 -0.10 0.31 0.04 40 1 -0.02 0.08 -0.00 0.00 -0.00 0.00 -0.04 0.04 -0.03 41 1 0.13 -0.47 -0.10 -0.00 0.00 0.00 0.04 -0.16 -0.03 42 1 0.03 -0.01 -0.02 0.00 -0.00 -0.00 -0.41 0.18 0.18 43 1 -0.00 0.00 0.00 0.01 -0.04 -0.01 0.00 -0.00 -0.00 44 1 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.29 0.33 -0.04 45 1 0.00 -0.00 0.00 0.12 -0.63 -0.09 -0.00 -0.00 -0.00 46 1 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 47 1 0.01 0.01 0.00 -0.14 0.73 0.10 -0.01 0.00 0.00 48 1 0.00 0.00 -0.00 -0.01 0.03 0.00 -0.00 -0.01 0.00 70 71 72 A A A Frequencies -- 981.7383 984.8973 987.7375 Red. masses -- 2.6115 1.3112 2.5264 Frc consts -- 1.4830 0.7494 1.4522 IR Inten -- 22.6734 0.3464 37.2159 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 -0.05 -0.00 0.00 -0.00 0.03 -0.01 0.07 3 9 -0.05 -0.01 -0.02 -0.00 -0.00 -0.00 0.07 0.01 0.03 4 8 -0.00 -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 -0.00 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 -0.00 -0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.11 0.17 -0.02 -0.00 0.00 0.00 0.01 0.07 -0.00 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 0.03 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 -0.13 -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 -0.01 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 0.09 0.00 -0.00 0.01 -0.06 0.03 -0.16 20 6 0.02 0.01 -0.09 0.00 0.00 -0.01 -0.01 -0.06 0.17 21 6 0.01 -0.01 0.00 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 0.03 -0.00 0.02 0.00 -0.00 0.00 -0.05 -0.00 -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 0.03 -0.03 -0.00 0.00 -0.00 -0.01 0.01 -0.00 26 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 27 6 -0.00 0.01 -0.00 0.02 -0.12 -0.02 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 0.01 -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 0.29 0.21 0.00 0.01 0.01 -0.02 0.33 0.16 33 1 0.07 -0.11 0.02 0.00 -0.00 0.00 -0.03 -0.02 -0.20 34 1 0.04 -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 0.11 0.08 36 1 0.03 0.06 -0.17 0.00 -0.00 -0.01 0.05 -0.04 -0.23 37 1 0.07 -0.21 -0.43 0.00 -0.00 -0.01 0.09 -0.10 -0.25 38 1 0.17 0.00 -0.23 0.00 0.00 -0.01 0.11 -0.00 -0.06 39 1 0.27 -0.22 0.16 0.01 -0.00 0.01 -0.25 -0.21 -0.32 40 1 0.24 -0.03 0.25 0.01 -0.00 0.02 -0.29 0.02 -0.38 41 1 0.02 0.11 -0.08 0.00 0.00 -0.01 -0.03 0.04 0.21 42 1 -0.07 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 -0.00 -0.00 0.01 0.00 0.00 46 1 0.01 -0.05 -0.02 -0.14 0.73 0.10 -0.00 0.02 -0.01 47 1 0.03 0.00 0.00 0.00 -0.01 -0.00 0.02 0.00 0.00 48 1 0.00 0.05 -0.02 0.12 -0.62 -0.08 0.01 -0.01 -0.02 73 74 75 A A A Frequencies -- 1008.3211 1031.1078 1035.5190 Red. masses -- 2.6721 2.7125 3.1576 Frc consts -- 1.6007 1.6992 1.9949 IR Inten -- 45.0420 66.2832 4.2216 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 0.03 6 7 -0.01 -0.00 -0.01 0.02 0.01 -0.10 -0.02 0.00 -0.05 7 7 0.05 0.02 -0.08 -0.08 -0.02 0.11 0.09 0.04 -0.14 8 7 -0.01 -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 -0.11 0.03 -0.03 0.04 0.13 0.00 0.07 0.03 11 6 0.02 0.10 -0.00 -0.04 -0.00 0.13 -0.02 -0.03 0.03 12 6 -0.11 -0.06 -0.01 -0.02 -0.03 -0.04 0.01 -0.04 -0.01 13 6 0.06 0.06 0.04 0.01 -0.01 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 0.03 0.01 0.06 0.08 0.01 0.14 -0.01 0.01 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 0.01 0.00 -0.01 0.03 0.00 0.00 19 6 -0.05 -0.04 0.11 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 0.07 -0.00 -0.06 -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 0.01 -0.03 0.03 -0.01 0.03 -0.03 0.01 26 6 0.00 0.00 0.00 0.00 -0.00 0.01 0.05 -0.01 0.16 27 6 0.00 0.00 -0.00 -0.01 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 -0.15 29 6 0.00 0.00 -0.02 0.00 -0.00 0.02 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 -0.01 -0.32 -0.03 -0.06 -0.13 -0.07 33 1 -0.14 0.11 -0.28 0.01 -0.12 -0.10 0.01 -0.03 -0.03 34 1 0.22 0.05 0.15 -0.02 0.03 -0.01 0.09 -0.20 -0.07 35 1 0.12 0.08 0.17 0.15 -0.36 -0.18 -0.01 -0.10 -0.10 36 1 0.11 -0.27 -0.41 0.05 -0.42 -0.18 -0.03 0.00 0.10 37 1 0.17 0.12 0.08 -0.01 0.20 0.43 -0.06 -0.01 0.04 38 1 -0.10 -0.02 0.16 -0.00 0.03 -0.06 0.05 0.01 -0.08 39 1 0.02 0.18 0.10 0.01 -0.03 -0.02 0.01 -0.05 -0.01 40 1 0.00 -0.01 0.17 0.00 -0.00 -0.01 -0.01 -0.01 0.01 41 1 -0.03 -0.02 -0.15 -0.06 -0.01 0.01 -0.01 0.01 -0.01 42 1 0.01 -0.01 0.02 0.10 -0.02 -0.06 -0.15 0.06 0.07 43 1 0.02 0.00 -0.01 -0.16 -0.05 0.14 -0.12 -0.04 0.14 44 1 -0.09 0.01 0.06 0.14 -0.02 -0.10 -0.17 0.03 0.11 45 1 0.01 -0.00 0.00 -0.01 -0.01 0.00 0.32 0.03 0.18 46 1 0.01 -0.00 -0.01 0.02 0.00 -0.04 0.07 0.07 -0.37 47 1 0.02 0.00 0.01 -0.00 0.00 -0.03 0.04 0.06 -0.37 48 1 0.00 0.01 -0.02 0.01 0.00 0.02 0.32 0.03 0.21 76 77 78 A A A Frequencies -- 1038.1112 1066.9977 1068.3386 Red. masses -- 2.9726 2.4394 2.8218 Frc consts -- 1.8875 1.6363 1.8976 IR Inten -- 28.7107 24.0206 59.5481 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.02 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 4 8 -0.00 -0.02 0.01 -0.04 -0.03 0.04 -0.00 0.01 -0.03 5 7 0.04 0.00 -0.03 0.01 -0.01 0.02 0.01 -0.01 0.01 6 7 -0.02 -0.01 0.02 -0.04 0.00 -0.07 0.03 -0.01 0.16 7 7 -0.13 -0.05 0.19 -0.04 -0.01 0.05 -0.03 -0.00 0.03 8 7 0.02 0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.01 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.02 -0.10 -0.07 0.07 0.11 -0.01 0.01 0.15 0.13 11 6 0.04 0.07 -0.05 -0.05 -0.03 -0.01 0.03 -0.07 0.02 12 6 -0.03 0.05 0.03 -0.08 -0.04 0.01 -0.06 -0.06 -0.05 13 6 -0.02 0.03 0.00 0.11 0.01 -0.00 0.10 -0.01 0.01 14 6 -0.01 -0.04 0.03 0.08 -0.01 0.03 0.00 0.01 0.01 15 6 -0.01 -0.02 -0.02 -0.06 -0.00 -0.03 -0.05 0.02 -0.15 16 6 0.00 -0.01 0.01 0.00 0.01 -0.05 0.00 0.01 -0.03 17 6 0.00 -0.01 0.00 -0.02 -0.01 0.03 -0.01 0.01 0.01 18 6 -0.02 -0.00 0.00 0.09 0.02 -0.01 -0.06 -0.02 0.03 19 6 0.01 0.00 -0.00 -0.08 -0.03 0.07 -0.06 -0.02 0.04 20 6 0.01 0.00 0.01 -0.01 0.01 -0.07 -0.03 0.01 -0.06 21 6 0.11 -0.01 -0.09 0.07 -0.01 -0.06 0.04 -0.00 -0.04 22 6 0.01 0.00 0.01 0.03 0.00 0.04 -0.02 0.00 -0.06 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 -0.07 -0.02 0.03 25 6 -0.04 0.04 -0.02 -0.02 0.02 -0.01 -0.01 0.01 -0.01 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 0.04 -0.03 -0.00 -0.03 28 6 -0.05 0.00 -0.09 -0.03 -0.01 -0.00 0.03 0.00 0.01 29 6 0.04 -0.01 0.10 -0.02 -0.01 0.03 0.02 0.01 -0.03 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 -0.23 0.03 -0.13 0.24 -0.22 0.11 33 1 -0.04 0.07 -0.00 -0.10 0.08 -0.24 -0.05 -0.05 -0.22 34 1 -0.08 0.28 0.13 0.18 -0.08 0.07 0.14 -0.15 -0.03 35 1 -0.03 0.19 0.14 -0.12 0.01 -0.12 0.02 -0.02 0.01 36 1 0.02 0.10 -0.09 -0.08 0.24 0.28 -0.00 -0.01 0.04 37 1 0.07 -0.06 -0.20 -0.11 -0.15 -0.18 -0.01 0.02 0.06 38 1 -0.06 -0.02 0.12 0.08 -0.01 -0.10 0.10 0.02 -0.18 39 1 -0.01 0.08 0.02 -0.08 -0.05 -0.05 -0.05 -0.07 -0.07 40 1 0.01 0.01 -0.00 -0.06 -0.04 0.09 -0.05 -0.03 0.05 41 1 0.04 -0.01 0.00 0.13 0.06 -0.12 -0.00 0.03 -0.07 42 1 0.22 -0.10 -0.10 0.16 -0.06 -0.06 0.08 -0.02 -0.03 43 1 0.07 0.02 -0.04 -0.34 -0.10 0.35 0.48 0.14 -0.48 44 1 0.23 -0.04 -0.15 0.06 -0.00 -0.05 0.05 -0.01 -0.04 45 1 0.26 0.03 0.14 -0.19 -0.03 -0.06 0.19 0.03 0.05 46 1 0.05 0.05 -0.27 -0.03 -0.02 0.13 0.00 0.01 -0.08 47 1 0.06 0.05 -0.25 -0.07 -0.02 0.05 0.05 0.01 -0.02 48 1 0.23 0.03 0.12 -0.13 -0.03 0.02 0.13 0.03 -0.03 79 80 81 A A A Frequencies -- 1110.9612 1126.3079 1131.0838 Red. masses -- 1.9963 1.6967 2.7776 Frc consts -- 1.4517 1.2682 2.0936 IR Inten -- 24.0028 17.4174 66.1625 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 0.05 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 0.01 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 0.07 0.02 -0.02 -0.06 -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 0.17 0.13 12 6 0.03 0.03 0.04 0.03 0.01 -0.01 0.03 -0.01 -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 -0.11 16 6 -0.00 0.01 -0.08 -0.01 0.01 -0.05 -0.01 0.01 -0.05 17 6 -0.06 -0.02 0.04 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 18 6 -0.03 -0.01 0.02 -0.00 0.00 -0.03 0.02 0.01 0.01 19 6 -0.06 -0.03 0.06 -0.03 -0.01 0.02 -0.02 -0.01 0.00 20 6 0.05 0.01 -0.02 0.03 0.01 -0.01 -0.00 0.00 -0.02 21 6 -0.00 -0.00 0.00 -0.03 0.00 0.02 -0.06 0.01 0.05 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 0.03 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 -0.01 0.03 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 -0.01 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 -0.13 0.34 -0.05 0.12 0.03 0.20 0.24 33 1 0.03 0.03 0.06 0.07 -0.15 0.01 0.12 -0.30 0.01 34 1 -0.04 0.03 0.02 -0.09 0.07 -0.02 -0.17 0.26 0.02 35 1 -0.01 -0.09 -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 0.20 37 1 -0.06 0.01 0.06 0.13 0.11 0.07 -0.14 -0.21 -0.22 38 1 -0.01 -0.01 0.06 0.06 0.02 -0.07 -0.12 0.01 0.16 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 0.15 -0.01 0.19 0.18 -0.00 0.19 41 1 0.67 0.19 -0.19 0.41 0.12 -0.12 0.15 0.05 -0.06 42 1 0.01 -0.00 0.01 -0.07 0.03 0.03 -0.18 0.10 0.05 43 1 0.20 0.07 -0.24 -0.22 -0.08 0.25 0.02 0.03 -0.00 44 1 -0.02 0.01 0.01 0.03 -0.02 -0.01 0.05 -0.03 -0.02 45 1 0.13 0.02 0.01 -0.20 -0.04 0.01 0.02 0.01 -0.01 46 1 -0.01 0.00 -0.04 0.12 0.04 -0.10 -0.07 -0.03 0.10 47 1 -0.01 -0.01 0.04 0.12 0.04 -0.14 -0.06 -0.02 0.05 48 1 0.11 0.02 -0.02 -0.22 -0.04 0.02 0.04 0.01 0.01 82 83 84 A A A Frequencies -- 1140.3095 1158.5629 1168.6283 Red. masses -- 1.3921 1.6850 2.0276 Frc consts -- 1.0665 1.3326 1.6315 IR Inten -- 8.7984 50.2974 15.2759 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 0.07 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 -0.03 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 0.01 0.01 0.02 0.04 -0.01 -0.07 11 6 0.05 -0.02 -0.04 -0.00 -0.02 -0.04 0.04 0.01 0.12 12 6 0.01 -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 -0.04 0.00 0.02 -0.01 0.00 0.03 0.00 0.02 -0.08 15 6 -0.02 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 0.01 -0.01 0.00 0.08 -0.00 -0.07 22 6 0.01 -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 0.00 0.02 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.03 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 0.11 -0.02 0.01 -0.08 0.02 -0.09 0.25 -0.01 0.29 33 1 0.02 -0.04 -0.01 -0.02 0.06 -0.01 -0.15 0.43 0.12 34 1 -0.02 0.02 -0.00 0.02 -0.08 -0.03 0.16 -0.36 -0.11 35 1 0.04 0.07 0.12 -0.01 0.06 0.06 0.08 -0.20 -0.15 36 1 0.03 -0.04 -0.10 0.00 0.03 -0.00 0.00 -0.15 -0.01 37 1 0.07 0.05 0.03 0.02 -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 0.15 39 1 -0.04 -0.01 -0.03 0.34 0.03 0.30 -0.02 0.01 -0.01 40 1 0.03 -0.00 0.03 0.57 0.01 0.47 0.21 0.01 0.14 41 1 0.07 0.02 -0.02 -0.35 -0.10 0.08 0.19 0.04 -0.01 42 1 -0.02 0.01 0.01 0.09 -0.07 0.00 0.18 -0.07 -0.08 43 1 -0.07 -0.03 0.08 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 -0.20 0.08 0.11 45 1 0.35 0.07 -0.04 0.01 0.00 0.00 -0.03 -0.00 -0.01 46 1 -0.36 -0.13 0.43 0.01 0.01 -0.02 -0.05 -0.02 0.09 47 1 -0.30 -0.10 0.30 0.01 0.00 -0.00 -0.01 -0.00 -0.01 48 1 0.47 0.09 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 85 86 87 A A A Frequencies -- 1175.7998 1198.7746 1202.6600 Red. masses -- 1.7095 1.2189 2.3015 Frc consts -- 1.3925 1.0320 1.9613 IR Inten -- 36.2853 12.9179 20.9120 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 0.01 -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 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.03 6 7 0.00 0.00 -0.00 -0.01 -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 -0.00 8 7 0.07 -0.01 -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 0.08 -0.00 0.19 11 6 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.05 0.02 -0.09 12 6 -0.02 0.04 -0.02 -0.00 -0.00 -0.01 -0.03 -0.03 -0.06 13 6 0.02 0.00 0.00 -0.02 -0.01 0.00 -0.12 -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 -0.00 -0.00 0.01 -0.04 -0.03 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 0.07 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 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 24 6 -0.00 -0.00 0.00 -0.02 -0.00 0.01 0.00 -0.00 0.00 25 6 -0.07 -0.07 0.14 -0.00 -0.00 0.00 -0.00 -0.01 0.01 26 6 -0.00 -0.00 0.00 0.04 0.00 0.02 -0.01 -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 0.00 0.00 -0.01 29 6 -0.00 0.00 -0.00 -0.03 -0.00 -0.03 0.01 0.00 0.00 30 6 0.00 0.00 -0.00 0.07 0.02 -0.03 -0.02 -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 -0.02 -0.00 -0.03 -0.01 -0.00 -0.02 -0.21 -0.02 -0.25 33 1 -0.01 -0.00 -0.02 -0.02 0.04 0.01 -0.12 0.21 0.04 34 1 -0.08 0.15 0.02 0.02 -0.04 -0.02 0.09 -0.17 -0.09 35 1 -0.00 0.02 0.02 -0.01 0.02 0.01 -0.09 0.19 0.10 36 1 0.00 0.01 -0.00 -0.00 0.02 0.00 -0.01 0.17 0.01 37 1 0.01 0.00 -0.00 0.00 -0.01 -0.02 0.03 -0.09 -0.15 38 1 0.02 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.03 39 1 0.05 0.00 0.04 -0.05 -0.00 -0.05 -0.33 -0.01 -0.38 40 1 0.03 -0.00 0.03 0.04 0.00 0.02 0.27 0.02 0.16 41 1 -0.08 -0.02 0.01 0.05 0.01 -0.01 0.34 0.09 -0.05 42 1 -0.53 0.55 -0.10 0.01 -0.00 -0.01 0.03 0.00 -0.03 43 1 0.00 0.00 -0.00 -0.09 -0.02 0.07 0.09 0.03 -0.09 44 1 -0.43 0.05 0.35 -0.01 0.00 0.01 -0.06 0.01 0.04 45 1 0.00 0.00 0.00 0.43 0.07 0.06 -0.12 -0.02 -0.02 46 1 0.00 0.00 -0.01 0.18 0.08 -0.33 -0.02 -0.01 0.04 47 1 -0.00 -0.00 0.00 -0.32 -0.13 0.49 0.09 0.03 -0.13 48 1 -0.00 -0.00 -0.00 -0.48 -0.08 -0.08 0.11 0.02 0.02 88 89 90 A A A Frequencies -- 1228.9654 1232.1648 1241.8292 Red. masses -- 1.9285 1.8791 2.3018 Frc consts -- 1.7162 1.6809 2.0914 IR Inten -- 40.6134 4.1060 6.2513 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 -0.02 0.04 -0.04 0.00 0.00 -0.10 0.10 6 7 -0.05 -0.01 -0.02 0.04 0.00 0.04 -0.01 0.00 -0.01 7 7 -0.03 0.04 -0.02 -0.03 0.06 -0.03 -0.02 0.08 -0.06 8 7 -0.02 -0.03 0.05 -0.03 -0.04 0.06 -0.04 -0.02 0.05 9 7 0.01 0.00 -0.01 -0.02 -0.00 0.01 0.03 0.01 -0.01 10 6 0.07 0.04 -0.05 0.05 0.02 -0.03 -0.09 -0.07 0.06 11 6 0.05 -0.05 0.03 -0.02 -0.03 0.02 -0.01 0.07 -0.04 12 6 -0.03 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.08 -0.02 13 6 -0.05 -0.01 0.00 -0.03 -0.01 0.00 0.05 0.02 -0.04 14 6 -0.01 0.03 -0.02 0.01 0.02 -0.01 -0.01 -0.04 0.03 15 6 -0.03 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.03 16 6 -0.03 -0.01 0.03 -0.02 -0.01 0.02 0.05 0.03 -0.07 17 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.01 0.02 18 6 0.01 -0.01 0.06 -0.01 0.00 -0.05 -0.00 0.00 0.01 19 6 0.02 0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.01 0.02 20 6 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.02 -0.00 -0.01 21 6 -0.01 -0.00 0.01 0.02 -0.01 -0.01 0.08 -0.01 -0.06 22 6 -0.08 -0.02 0.06 0.08 0.02 -0.06 -0.02 -0.01 0.02 23 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.03 24 6 0.12 0.03 -0.04 -0.12 -0.03 0.04 0.02 0.01 -0.00 25 6 0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.01 0.00 -0.02 26 6 0.02 0.01 -0.02 -0.02 -0.01 0.03 0.02 0.01 -0.03 27 6 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.03 0.01 0.00 28 6 -0.05 -0.01 -0.01 0.05 0.01 0.01 -0.02 -0.01 0.01 29 6 -0.03 -0.01 0.04 0.03 0.01 -0.04 -0.02 -0.01 0.01 30 6 -0.03 -0.01 0.02 0.05 0.01 -0.03 -0.08 -0.02 0.04 31 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 32 1 -0.05 0.12 0.05 -0.06 0.05 0.04 0.14 -0.21 -0.08 33 1 -0.01 -0.03 -0.06 -0.05 0.07 -0.01 -0.08 0.26 0.13 34 1 0.02 0.18 0.12 0.04 0.07 0.06 0.02 -0.33 -0.21 35 1 0.06 -0.07 -0.01 0.00 -0.06 -0.06 -0.05 0.11 0.07 36 1 -0.00 -0.09 0.00 -0.01 -0.02 0.05 0.01 0.08 -0.06 37 1 0.01 0.07 0.10 -0.04 0.01 0.04 0.04 -0.06 -0.12 38 1 0.09 0.01 -0.11 0.04 0.00 -0.04 -0.12 -0.01 0.16 39 1 -0.05 0.00 -0.06 -0.04 0.00 -0.05 0.20 0.00 0.24 40 1 0.15 0.01 0.10 0.10 0.00 0.07 -0.25 -0.01 -0.19 41 1 0.03 0.00 0.01 0.01 0.00 0.01 0.05 0.02 -0.03 42 1 -0.34 0.27 0.02 -0.36 0.30 0.01 -0.16 0.19 -0.05 43 1 0.38 0.11 -0.31 -0.38 -0.11 0.31 0.06 0.02 -0.05 44 1 0.41 -0.15 -0.22 0.48 -0.17 -0.26 0.35 -0.11 -0.20 45 1 -0.08 -0.01 -0.04 0.06 0.00 0.04 0.13 0.03 -0.02 46 1 0.05 0.01 -0.02 -0.06 -0.02 0.04 0.11 0.03 -0.10 47 1 -0.11 -0.03 0.07 0.11 0.03 -0.06 -0.02 -0.00 -0.00 48 1 -0.21 -0.04 0.03 0.19 0.04 -0.03 0.01 -0.00 0.02 91 92 93 A A A Frequencies -- 1243.6386 1264.0111 1311.8450 Red. masses -- 2.6626 1.8382 4.7556 Frc consts -- 2.4263 1.7304 4.8220 IR Inten -- 15.0026 14.0525 78.7152 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 -0.01 0.03 0.02 -0.01 0.08 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 -0.03 0.03 0.01 0.04 -0.04 -0.02 0.04 -0.02 6 7 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.00 0.02 -0.02 -0.00 -0.01 0.02 -0.04 0.04 -0.01 8 7 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.04 0.00 -0.04 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 0.01 -0.02 0.06 11 6 0.00 0.02 -0.02 0.01 -0.03 -0.01 0.01 -0.02 -0.02 12 6 -0.00 0.02 -0.01 -0.01 -0.05 -0.02 0.01 -0.00 0.01 13 6 0.01 0.01 -0.01 -0.12 -0.00 -0.12 -0.08 0.00 -0.08 14 6 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 15 6 0.01 -0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.00 16 6 0.02 0.01 -0.02 0.04 0.02 -0.07 -0.09 0.03 -0.22 17 6 -0.01 -0.00 0.01 -0.06 -0.01 -0.01 -0.13 -0.06 0.13 18 6 -0.01 -0.00 0.02 0.01 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.01 -0.00 0.01 0.03 0.01 -0.00 0.02 0.00 0.01 20 6 -0.01 -0.00 -0.00 0.00 -0.01 0.05 0.15 0.02 0.04 21 6 0.02 -0.00 -0.02 -0.02 0.01 0.01 -0.01 0.01 -0.00 22 6 -0.03 -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 0.35 0.08 -0.01 24 6 0.05 0.01 -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 -0.06 0.07 26 6 -0.05 -0.02 0.09 -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 0.04 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 0.07 -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 0.03 -0.07 -0.05 -0.12 0.15 -0.00 -0.06 0.18 0.05 33 1 -0.02 0.07 0.04 -0.02 0.00 -0.03 0.01 0.01 -0.06 34 1 0.00 -0.10 -0.07 0.04 0.07 0.06 0.02 -0.20 -0.08 35 1 -0.02 0.04 0.04 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 36 1 0.01 0.03 -0.03 -0.01 -0.00 0.04 -0.00 -0.01 0.03 37 1 0.02 -0.01 -0.04 -0.01 0.01 0.03 -0.03 -0.00 0.02 38 1 -0.04 -0.00 0.05 0.01 -0.00 -0.09 -0.00 0.00 0.01 39 1 0.07 0.00 0.08 0.51 0.01 0.55 -0.39 -0.08 -0.10 40 1 -0.08 -0.00 -0.06 -0.23 0.01 -0.25 0.13 0.01 0.09 41 1 0.02 0.01 -0.01 0.42 0.10 -0.07 -0.51 -0.17 0.26 42 1 -0.03 0.04 -0.02 -0.01 0.00 0.02 0.05 -0.03 -0.00 43 1 0.20 0.06 -0.16 -0.02 -0.01 0.01 0.00 -0.00 0.00 44 1 0.08 -0.02 -0.04 -0.03 -0.00 0.03 0.15 -0.12 -0.00 45 1 -0.57 -0.11 0.05 0.00 0.00 0.00 0.03 0.01 0.00 46 1 -0.37 -0.12 0.38 0.00 0.00 -0.01 -0.02 -0.01 0.03 47 1 -0.03 -0.02 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 48 1 -0.25 -0.04 -0.03 0.02 0.00 -0.00 -0.03 -0.01 -0.00 94 95 96 A A A Frequencies -- 1313.0990 1316.5376 1327.8579 Red. masses -- 3.3942 1.5524 1.6915 Frc consts -- 3.4482 1.5853 1.7572 IR Inten -- 42.3577 6.1694 18.8303 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 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.01 3 9 0.03 0.00 0.01 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 -0.06 0.16 -0.10 0.01 -0.01 0.00 -0.03 -0.04 0.06 6 7 0.01 0.00 0.01 0.05 0.01 0.03 0.01 0.00 -0.00 7 7 -0.10 0.10 -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 -0.04 0.01 0.00 0.00 -0.08 -0.04 0.05 11 6 -0.02 0.05 0.02 -0.02 -0.01 -0.00 0.02 -0.12 -0.05 12 6 0.03 -0.07 0.06 -0.00 -0.00 -0.01 0.01 0.04 -0.02 13 6 0.03 0.00 0.02 -0.00 -0.00 -0.00 0.03 -0.00 0.05 14 6 -0.01 -0.02 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 0.02 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.00 0.00 17 6 0.03 0.01 -0.02 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 -0.03 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.02 21 6 -0.04 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 0.05 -0.00 -0.00 0.00 23 6 -0.07 -0.01 -0.00 -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 -0.18 0.21 0.00 0.02 -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 0.01 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 0.14 -0.26 -0.04 -0.03 0.01 -0.01 -0.28 0.78 0.26 33 1 -0.02 0.13 -0.02 -0.01 0.02 0.01 0.03 -0.07 0.06 34 1 0.18 -0.41 -0.05 -0.00 0.04 0.01 -0.06 -0.01 -0.06 35 1 -0.03 0.01 0.00 -0.02 -0.00 -0.02 0.06 -0.05 -0.05 36 1 0.02 0.02 -0.06 0.00 0.00 0.00 -0.05 -0.05 0.19 37 1 0.02 -0.02 -0.06 -0.01 -0.01 -0.00 -0.09 0.05 0.18 38 1 -0.05 -0.01 0.08 0.01 0.00 -0.01 0.09 0.02 -0.11 39 1 0.06 0.02 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.05 40 1 -0.03 -0.00 -0.01 -0.00 0.00 -0.00 -0.05 0.00 -0.05 41 1 0.07 0.03 -0.05 0.01 0.00 -0.00 0.04 0.02 -0.04 42 1 0.10 -0.10 0.01 -0.02 0.02 0.00 0.15 -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 0.52 -0.39 -0.05 -0.04 0.03 0.00 0.06 -0.06 0.02 45 1 0.07 0.01 0.01 0.52 0.09 0.06 0.01 0.00 0.00 46 1 -0.04 -0.02 0.07 -0.28 -0.11 0.45 -0.01 -0.00 0.01 47 1 0.02 0.01 -0.04 0.19 0.08 -0.29 0.01 0.00 -0.01 48 1 -0.07 -0.01 -0.00 -0.48 -0.09 -0.03 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1343.8856 1349.2354 1357.4252 Red. masses -- 1.6965 3.1444 1.7733 Frc consts -- 1.8052 3.3725 1.9251 IR Inten -- 10.1933 2.9177 13.5346 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 0.08 -0.05 0.00 0.04 -0.02 0.01 -0.09 0.09 6 7 0.03 0.00 0.01 -0.10 -0.01 -0.06 -0.00 -0.00 0.00 7 7 0.02 -0.04 0.03 0.01 -0.02 0.01 -0.03 0.07 -0.05 8 7 -0.00 -0.04 0.05 -0.00 -0.02 0.02 0.00 0.08 -0.09 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 0.03 0.00 0.00 -0.00 0.04 0.02 12 6 0.03 -0.12 -0.04 0.02 -0.06 -0.02 0.01 -0.06 -0.09 13 6 0.03 -0.00 0.02 0.02 -0.00 0.01 -0.00 0.00 -0.02 14 6 0.02 0.01 -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 0.01 -0.00 -0.00 0.01 18 6 -0.06 -0.01 -0.04 0.20 0.02 0.15 0.00 0.00 -0.00 19 6 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 21 6 -0.01 0.01 -0.00 -0.01 0.01 -0.00 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 -0.03 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 0.05 26 6 0.03 0.00 0.01 -0.10 -0.01 -0.06 0.00 0.00 0.00 27 6 0.00 -0.00 0.01 -0.02 0.01 -0.07 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 -0.01 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 0.08 0.15 0.17 0.04 0.06 0.05 0.05 -0.24 -0.11 33 1 -0.26 0.73 0.35 -0.14 0.40 0.19 -0.09 0.16 0.32 34 1 0.08 0.10 0.09 0.03 0.05 0.04 -0.09 0.72 0.26 35 1 -0.02 -0.02 -0.05 0.03 0.00 0.02 -0.02 -0.01 0.00 36 1 0.00 -0.02 0.04 -0.01 -0.01 0.02 0.03 0.00 -0.08 37 1 -0.06 -0.01 0.02 0.01 0.01 0.02 0.03 -0.02 -0.07 38 1 0.08 0.02 -0.12 0.05 0.01 -0.08 0.11 0.02 -0.17 39 1 -0.04 -0.01 -0.04 -0.03 -0.00 -0.02 0.01 -0.01 0.02 40 1 -0.04 -0.00 -0.01 -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 -0.13 0.12 -0.00 -0.06 0.05 -0.00 0.18 -0.19 0.05 43 1 0.01 0.00 0.02 -0.01 0.01 -0.10 -0.00 0.00 0.00 44 1 -0.02 0.03 -0.02 -0.00 0.01 -0.01 0.03 -0.05 0.03 45 1 -0.09 -0.02 0.00 0.21 0.04 -0.03 0.00 0.00 0.00 46 1 0.03 0.01 -0.02 -0.07 -0.01 -0.01 0.00 0.00 0.00 47 1 -0.10 -0.04 0.15 0.31 0.12 -0.49 -0.00 -0.00 0.01 48 1 0.12 0.02 0.04 -0.37 -0.05 -0.13 0.01 0.00 0.00 100 101 102 A A A Frequencies -- 1385.6659 1390.6350 1394.7990 Red. masses -- 2.9944 1.4490 2.3022 Frc consts -- 3.3875 1.6510 2.6388 IR Inten -- 15.9741 7.8741 10.7431 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 -0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 6 7 0.06 0.01 0.02 -0.01 -0.00 -0.02 -0.06 -0.01 -0.04 7 7 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.00 8 7 -0.00 0.02 -0.02 -0.00 0.01 -0.01 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 0.06 0.04 0.00 0.01 0.00 -0.01 0.03 0.03 0.02 11 6 -0.12 -0.02 -0.09 -0.03 0.01 -0.01 -0.09 -0.03 -0.10 12 6 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 13 6 0.00 0.01 -0.06 0.01 0.01 -0.04 0.01 0.01 -0.08 14 6 0.05 0.00 -0.01 0.02 -0.08 -0.11 0.03 0.07 0.07 15 6 0.03 -0.01 0.06 0.01 -0.01 0.02 0.04 -0.00 0.07 16 6 -0.03 -0.01 0.04 -0.01 -0.01 0.02 -0.04 -0.02 0.04 17 6 0.01 -0.00 0.03 0.01 -0.00 0.02 0.03 -0.00 0.04 18 6 -0.13 -0.02 -0.09 0.04 0.01 0.03 0.10 0.01 0.07 19 6 0.01 -0.00 0.02 0.01 -0.00 0.02 0.02 -0.00 0.03 20 6 -0.02 -0.01 0.02 -0.01 -0.01 0.01 -0.04 -0.01 0.02 21 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 22 6 0.02 0.00 0.02 -0.02 -0.00 -0.00 -0.03 -0.01 -0.01 23 6 0.01 0.01 -0.05 0.00 0.01 -0.03 0.01 0.02 -0.06 24 6 0.12 0.00 0.14 -0.04 -0.00 -0.05 -0.07 -0.00 -0.08 25 6 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.00 26 6 -0.05 -0.01 -0.03 0.02 0.00 0.01 0.03 0.00 0.01 27 6 0.03 0.02 -0.09 -0.01 -0.01 0.03 -0.03 -0.01 0.06 28 6 0.02 0.02 -0.11 -0.01 -0.01 0.04 -0.02 -0.01 0.07 29 6 -0.10 -0.02 -0.03 0.03 0.01 0.01 0.07 0.01 0.01 30 6 0.06 -0.01 0.16 -0.02 0.00 -0.05 -0.03 0.01 -0.09 31 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.01 32 1 0.58 -0.00 0.52 0.16 -0.06 0.11 0.49 0.09 0.48 33 1 0.03 -0.11 -0.05 -0.01 0.01 0.00 0.02 -0.07 -0.03 34 1 -0.00 0.06 0.02 0.00 0.01 0.01 -0.00 0.04 0.01 35 1 -0.09 0.13 -0.05 0.09 0.47 0.29 -0.16 -0.23 -0.27 36 1 -0.03 0.09 0.13 -0.26 0.29 0.39 0.16 -0.15 -0.16 37 1 -0.14 -0.02 0.15 0.00 0.11 0.53 -0.16 -0.11 -0.26 38 1 -0.07 -0.01 0.11 0.02 0.00 -0.02 -0.09 -0.02 0.14 39 1 0.03 -0.01 0.04 0.01 -0.00 0.02 0.02 -0.01 0.03 40 1 0.02 -0.00 0.03 0.01 -0.00 0.02 0.01 -0.00 0.02 41 1 0.01 -0.00 0.01 -0.01 -0.00 0.01 0.02 0.00 0.01 42 1 -0.00 -0.01 0.02 -0.02 0.00 0.01 0.03 -0.01 -0.01 43 1 -0.05 -0.02 0.09 0.03 0.01 -0.04 0.06 0.02 -0.09 44 1 0.02 -0.01 -0.01 0.02 -0.00 -0.01 -0.01 0.00 0.01 45 1 -0.20 -0.03 -0.05 0.07 0.01 0.02 0.11 0.02 0.02 46 1 0.02 0.02 -0.08 -0.01 -0.01 0.03 -0.01 -0.01 0.03 47 1 -0.09 -0.02 0.03 0.04 0.01 -0.02 0.08 0.02 -0.05 48 1 -0.06 -0.01 -0.03 0.01 0.00 0.01 0.00 -0.00 0.01 103 104 105 A A A Frequencies -- 1396.6102 1404.4390 1437.7771 Red. masses -- 5.0196 4.3718 1.4029 Frc consts -- 5.7686 5.0806 1.7087 IR Inten -- 17.9649 24.1303 141.6055 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 -0.01 -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 0.01 0.07 -0.01 -0.02 0.02 -0.03 0.01 0.01 6 7 0.01 0.00 0.01 -0.02 -0.00 -0.02 0.01 0.00 -0.00 7 7 -0.15 0.11 0.02 -0.04 0.03 0.00 0.01 0.00 -0.01 8 7 0.04 -0.19 0.17 0.01 -0.03 0.03 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 0.01 -0.02 -0.00 0.08 0.00 -0.07 -0.03 0.12 -0.01 11 6 0.01 0.02 0.03 -0.10 0.01 -0.05 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 0.02 0.03 -0.08 -0.08 -0.07 0.25 0.00 -0.01 0.01 14 6 -0.01 -0.02 -0.02 0.03 -0.00 -0.00 -0.01 -0.01 -0.01 15 6 -0.01 0.00 -0.01 0.03 -0.01 0.05 -0.01 -0.00 0.00 16 6 -0.03 -0.02 0.04 0.13 0.06 -0.12 0.03 0.01 0.00 17 6 0.03 -0.00 0.04 -0.11 0.01 -0.14 -0.03 -0.00 -0.01 18 6 -0.02 -0.00 -0.01 0.02 0.00 0.01 0.00 0.00 -0.00 19 6 0.02 -0.00 0.04 -0.10 0.01 -0.14 -0.03 -0.00 -0.02 20 6 -0.04 -0.01 0.03 0.16 0.05 -0.07 0.04 0.01 -0.00 21 6 -0.07 0.25 -0.20 -0.02 0.05 -0.04 0.01 0.01 -0.02 22 6 0.01 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 0.22 -0.01 -0.00 0.01 24 6 0.01 0.00 0.01 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 25 6 0.26 -0.13 -0.10 0.06 -0.03 -0.02 0.00 -0.00 0.01 26 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 27 6 0.01 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 0.01 -0.00 0.02 -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 -0.06 -0.09 -0.10 0.56 -0.22 0.37 -0.07 0.09 -0.02 33 1 0.08 -0.21 0.19 0.05 -0.14 -0.12 0.01 -0.08 0.13 34 1 0.10 0.17 0.10 -0.07 0.11 0.04 0.08 0.23 0.13 35 1 0.03 0.06 0.06 -0.09 0.11 -0.04 0.10 -0.02 0.07 36 1 -0.04 0.05 0.03 -0.01 0.04 0.05 -0.06 0.05 0.09 37 1 0.04 0.03 0.07 -0.12 -0.03 0.09 0.09 0.04 -0.00 38 1 0.11 0.01 -0.18 0.13 0.02 -0.19 -0.51 -0.10 0.73 39 1 0.02 -0.00 0.04 -0.01 0.01 -0.04 0.01 -0.01 0.02 40 1 0.00 -0.01 0.02 0.05 0.01 -0.01 0.02 -0.00 0.03 41 1 0.00 -0.00 0.02 -0.05 -0.00 -0.02 -0.05 -0.02 0.02 42 1 0.41 -0.12 -0.24 0.11 -0.05 -0.04 0.01 0.02 -0.02 43 1 -0.01 -0.00 0.02 0.02 0.01 -0.03 0.00 -0.00 -0.00 44 1 -0.35 0.07 0.25 -0.09 0.02 0.06 0.04 -0.02 -0.01 45 1 -0.02 -0.00 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 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 -- 1456.6906 1460.0232 1470.0780 Red. masses -- 1.2882 3.6300 3.2680 Frc consts -- 1.6106 4.5590 4.1611 IR Inten -- 14.1565 14.1748 14.0067 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 -0.02 0.01 -0.05 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 0.01 -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 -0.11 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 0.05 0.00 0.03 -0.01 -0.00 -0.01 0.20 0.00 0.16 17 6 -0.04 -0.01 -0.00 0.01 0.00 0.00 -0.15 -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 -0.17 -0.03 -0.00 20 6 0.05 0.01 0.01 -0.01 -0.00 -0.00 0.18 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 0.00 -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 -0.00 -0.00 26 6 0.02 0.00 -0.01 0.23 0.06 -0.08 0.00 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 0.01 -0.20 -0.05 0.07 -0.00 -0.00 -0.00 29 6 0.02 0.00 -0.00 0.20 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 -0.32 0.56 -0.00 0.06 -0.10 -0.01 0.23 -0.39 34 1 0.69 -0.13 0.13 -0.13 0.03 -0.02 -0.47 -0.03 -0.15 35 1 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.01 36 1 0.02 -0.03 -0.02 -0.00 0.01 -0.00 0.01 -0.03 -0.01 37 1 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.02 38 1 0.06 0.01 -0.11 -0.01 -0.00 0.02 0.07 0.01 -0.10 39 1 0.01 -0.01 0.05 -0.00 0.00 -0.01 0.07 -0.03 0.22 40 1 0.03 -0.01 0.08 -0.01 0.00 -0.02 0.09 -0.04 0.28 41 1 -0.10 -0.03 0.05 0.03 0.01 -0.01 -0.35 -0.12 0.22 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 -0.07 -0.16 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.02 0.07 0.06 -0.33 0.00 0.00 -0.00 47 1 0.00 0.00 -0.02 0.04 0.05 -0.33 -0.00 0.00 -0.00 48 1 -0.03 -0.00 -0.01 -0.45 -0.07 -0.16 -0.01 -0.00 -0.00 109 110 111 A A A Frequencies -- 1476.2624 1485.3162 1490.7829 Red. masses -- 1.0398 1.2528 2.5941 Frc consts -- 1.3351 1.6284 3.3968 IR Inten -- 7.2822 0.7610 38.6972 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 0.08 -0.04 -0.03 0.21 -0.11 -0.08 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.03 0.02 0.01 -0.10 0.06 0.03 8 7 0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.02 0.04 -0.03 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.03 0.04 -0.01 11 6 -0.02 -0.02 0.00 -0.03 0.01 -0.02 0.03 -0.02 0.01 12 6 -0.00 0.00 -0.00 -0.02 0.02 0.01 -0.06 0.03 0.04 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 -0.02 0.01 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.01 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 0.01 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 -0.04 0.01 0.03 -0.12 0.02 0.09 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 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 0.03 -0.02 -0.01 0.10 -0.06 -0.04 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.02 0.06 0.09 0.09 -0.02 0.07 -0.10 0.06 -0.05 33 1 0.00 -0.00 0.01 -0.05 0.11 -0.03 -0.13 0.32 -0.08 34 1 0.01 -0.01 -0.00 0.03 -0.10 -0.03 0.06 -0.22 -0.05 35 1 -0.13 -0.30 -0.25 0.53 -0.35 0.25 -0.36 0.24 -0.17 36 1 -0.01 0.61 -0.23 -0.20 -0.03 0.41 0.13 0.04 -0.28 37 1 0.55 0.25 0.15 0.31 0.05 -0.39 -0.20 -0.02 0.29 38 1 0.03 0.01 -0.04 0.01 0.00 -0.01 -0.18 -0.04 0.28 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 40 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 41 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 42 1 -0.00 0.00 -0.00 0.02 -0.06 0.04 0.06 -0.16 0.10 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.09 0.02 0.06 -0.25 0.06 0.16 45 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 -0.01 0.01 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 0.01 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 -- 1510.8670 1538.7620 1554.1225 Red. masses -- 3.7571 3.6741 4.2467 Frc consts -- 5.0530 5.1256 6.0433 IR Inten -- 3.9877 141.2055 88.1664 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 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.11 -0.05 -0.05 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 0.21 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 0.08 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 -0.09 0.01 -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 0.25 -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 -0.08 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 0.14 -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 -0.01 39 1 -0.00 -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 0.26 0.00 -0.00 0.00 41 1 -0.00 -0.00 -0.00 0.46 0.10 -0.03 0.00 0.00 0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.47 -0.34 -0.08 43 1 -0.30 -0.07 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.46 -0.13 -0.30 45 1 -0.24 -0.05 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.28 -0.11 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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 1565.8645 1572.8671 1614.6721 Red. masses -- 4.7718 6.5148 7.3105 Frc consts -- 6.8935 9.4959 11.2296 IR Inten -- 2.4869 46.4840 0.0426 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 -0.00 -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 -0.01 0.00 -0.00 -0.00 0.00 6 7 0.16 0.04 -0.08 -0.28 -0.07 0.13 -0.08 -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 -0.02 -0.01 0.01 -0.00 -0.00 -0.01 10 6 0.00 -0.01 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 11 6 0.04 0.01 0.01 -0.09 -0.02 -0.02 -0.02 -0.01 0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 -0.20 -0.05 0.06 0.46 0.10 -0.12 0.12 0.03 -0.04 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -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 -0.18 -0.06 0.22 -0.12 -0.03 0.08 -0.01 0.01 -0.13 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -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 -0.16 0.02 0.01 -0.04 -0.00 -0.01 0.06 23 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 24 6 0.21 0.05 -0.07 0.13 0.04 -0.12 0.16 -0.02 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 -0.03 -0.00 -0.02 -0.17 -0.01 -0.18 27 6 -0.01 -0.01 0.06 0.01 -0.01 0.11 0.00 0.03 -0.25 28 6 -0.04 -0.03 0.16 -0.06 -0.02 0.06 -0.02 -0.04 0.26 29 6 -0.10 -0.02 -0.00 -0.17 -0.02 -0.05 0.17 0.01 0.15 30 6 0.10 0.04 -0.12 0.15 0.03 0.01 -0.13 0.02 -0.31 31 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.02 32 1 0.13 -0.00 0.07 -0.26 0.01 -0.14 -0.08 -0.00 -0.05 33 1 -0.00 0.01 0.00 0.00 -0.01 -0.02 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 -0.03 0.02 -0.01 0.07 -0.04 0.03 0.01 -0.00 0.01 36 1 0.03 -0.04 -0.04 -0.07 0.10 0.11 -0.01 0.02 0.02 37 1 -0.04 -0.01 0.01 0.09 0.02 -0.01 0.01 0.00 -0.00 38 1 0.01 0.00 -0.02 -0.02 -0.01 0.04 -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 -0.00 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 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 -0.21 -0.04 0.03 -0.15 -0.04 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 0.49 0.09 -0.01 0.21 0.04 -0.00 0.28 0.07 -0.15 46 1 0.18 0.06 -0.20 0.23 0.07 -0.20 -0.27 -0.07 0.11 47 1 0.27 0.09 -0.27 0.14 0.06 -0.22 0.31 0.08 -0.19 48 1 0.31 0.05 0.04 0.37 0.07 -0.01 -0.26 -0.07 0.12 118 119 120 A A A Frequencies -- 1653.3363 1672.0520 1682.4834 Red. masses -- 8.7595 6.0920 7.8087 Frc consts -- 14.1075 10.0348 13.0237 IR Inten -- 59.5861 126.3590 144.4520 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 3 9 0.00 0.01 -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 0.07 0.10 -0.37 0.00 0.00 -0.00 -0.23 -0.04 -0.03 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 0.03 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 0.05 -0.30 0.00 0.00 0.00 -0.31 -0.03 -0.16 20 6 0.14 0.08 -0.23 0.01 0.00 -0.00 -0.34 -0.08 0.03 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 -0.12 0.46 -0.00 -0.00 0.00 0.23 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 0.01 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.23 0.07 -0.19 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.23 -0.07 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.06 0.05 -0.01 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.17 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 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 39 1 -0.30 -0.05 -0.11 0.00 -0.00 0.01 -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 0.30 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 -0.37 -0.05 -0.12 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.11 -0.07 0.34 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.00 0.11 0.07 -0.33 0.00 0.00 -0.01 48 1 -0.00 -0.00 -0.00 0.34 0.05 0.12 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2316.9150 3066.8793 3085.3302 Red. masses -- 12.6673 1.0367 1.0837 Frc consts -- 40.0640 5.7448 6.0778 IR Inten -- 164.8650 35.5067 8.6865 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 -0.01 -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 -0.01 -0.01 0.01 -0.59 -0.43 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.01 -0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.03 35 1 -0.00 0.00 -0.00 -0.29 -0.21 0.33 0.04 0.03 -0.05 36 1 -0.00 0.00 0.00 0.57 0.08 0.25 0.01 -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 -- 3088.4226 3160.9178 3172.7144 Red. masses -- 1.0626 1.1027 1.1036 Frc consts -- 5.9718 6.4912 6.5455 IR Inten -- 37.0605 33.4983 2.1750 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 -0.03 -0.02 0.03 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 -0.47 -0.14 -0.05 34 1 -0.16 -0.22 0.43 0.00 -0.00 0.00 -0.25 -0.36 0.74 35 1 0.00 0.00 -0.00 0.00 -0.02 0.02 0.01 0.01 -0.02 36 1 -0.00 -0.00 -0.00 -0.63 -0.11 -0.27 0.01 0.00 0.00 37 1 -0.00 0.00 -0.00 -0.26 0.64 -0.18 -0.00 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 -- 3183.9749 3193.4781 3204.3475 Red. masses -- 1.1023 1.0875 1.0893 Frc consts -- 6.5843 6.5343 6.5899 IR Inten -- 11.3822 11.3344 6.6228 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 0.02 -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 -0.04 -0.03 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 33 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.52 -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 -0.30 0.08 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 -0.13 0.87 0.00 0.01 -0.05 46 1 0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.31 -0.03 -0.23 47 1 -0.00 -0.00 -0.00 -0.37 -0.03 -0.27 0.03 0.00 0.02 48 1 0.00 0.00 -0.00 -0.00 -0.01 0.06 -0.07 -0.13 0.90 130 131 132 A A A Frequencies -- 3213.3848 3216.5788 3224.1932 Red. masses -- 1.0957 1.0874 1.0944 Frc consts -- 6.6660 6.6289 6.7028 IR Inten -- 15.4934 0.1603 2.9060 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 0.00 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.03 30 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 -0.55 -0.24 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 0.08 -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 -0.03 -0.07 0.45 0.00 0.00 -0.00 0.00 0.01 -0.04 46 1 0.06 0.01 0.04 -0.00 -0.00 -0.00 0.74 0.07 0.53 47 1 0.72 0.07 0.51 -0.00 -0.00 -0.00 -0.05 -0.01 -0.04 48 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.03 -0.06 0.38 133 134 135 A A A Frequencies -- 3230.0761 3242.2408 3251.4920 Red. masses -- 1.0955 1.0937 1.0967 Frc consts -- 6.7341 6.7742 6.8313 IR Inten -- 9.2619 0.2532 3.1493 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 -0.00 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 -0.37 -0.16 0.38 0.02 0.01 -0.02 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.01 -0.65 -0.29 0.70 0.00 0.00 -0.00 41 1 0.26 -0.12 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 -0.34 -0.43 0.78 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 0.03 -0.20 0.19 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 -- 3258.3923 3270.7888 3657.9811 Red. masses -- 1.0980 1.0945 1.0668 Frc consts -- 6.8687 6.8986 8.4104 IR Inten -- 7.5204 2.1863 290.0201 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 0.01 -0.02 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 -0.23 0.97 -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 -0.10 -0.13 0.23 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 -0.00 0.62 0.04 0.78 -0.00 -0.00 -0.00 44 1 -0.11 0.69 -0.65 -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 -- 6151.31910******************** X 0.99917 0.04034 0.00639 Y -0.03935 0.90862 0.41578 Z 0.01097 -0.41568 0.90944 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01408 0.00292 0.00286 Rotational constants (GHZ): 0.29339 0.06079 0.05953 Zero-point vibrational energy 939447.6 (Joules/Mol) 224.53336 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.44 26.82 31.82 44.31 54.82 (Kelvin) 75.10 79.95 101.52 110.82 129.79 170.90 197.44 206.25 226.09 268.68 289.80 304.63 323.41 344.47 346.57 400.84 409.95 415.95 434.91 455.92 487.57 526.51 564.08 580.57 584.15 610.29 643.15 666.96 688.25 744.33 760.24 777.67 806.88 816.62 824.20 831.45 877.43 879.27 901.03 918.22 952.32 962.13 988.79 996.74 1022.06 1030.98 1039.62 1082.78 1094.60 1107.87 1111.20 1126.94 1185.48 1200.55 1207.55 1214.24 1239.85 1262.58 1274.71 1323.41 1328.87 1377.70 1384.11 1389.49 1412.50 1417.05 1421.13 1450.75 1483.53 1489.88 1493.61 1535.17 1537.10 1598.43 1620.51 1627.38 1640.65 1666.91 1681.40 1691.71 1724.77 1730.36 1768.21 1772.81 1786.72 1789.32 1818.63 1887.45 1889.26 1894.20 1910.49 1933.55 1941.25 1953.03 1993.66 2000.81 2006.80 2009.41 2020.67 2068.64 2095.85 2100.65 2115.11 2124.01 2137.04 2144.90 2173.80 2213.94 2236.04 2252.93 2263.00 2323.15 2378.78 2405.71 2420.72 3333.52 4412.56 4439.10 4443.55 4547.86 4564.83 4581.03 4594.70 4610.34 4623.34 4627.94 4638.89 4647.36 4664.86 4678.17 4688.10 4705.94 5263.02 Zero-point correction= 0.357817 (Hartree/Particle) Thermal correction to Energy= 0.384345 Thermal correction to Enthalpy= 0.385289 Thermal correction to Gibbs Free Energy= 0.297143 Sum of electronic and zero-point Energies= -1794.924109 Sum of electronic and thermal Energies= -1794.897581 Sum of electronic and thermal Enthalpies= -1794.896637 Sum of electronic and thermal Free Energies= -1794.984782 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.180 101.895 185.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.958 Vibrational 239.403 95.934 104.446 Vibration 1 0.593 1.987 7.746 Vibration 2 0.593 1.986 6.774 Vibration 3 0.593 1.985 6.434 Vibration 4 0.594 1.984 5.778 Vibration 5 0.594 1.982 5.355 Vibration 6 0.596 1.977 4.732 Vibration 7 0.596 1.975 4.609 Vibration 8 0.598 1.968 4.138 Vibration 9 0.599 1.964 3.965 Vibration 10 0.602 1.956 3.655 Vibration 11 0.609 1.934 3.120 Vibration 12 0.614 1.916 2.842 Vibration 13 0.616 1.910 2.759 Vibration 14 0.621 1.895 2.584 Vibration 15 0.632 1.858 2.260 Vibration 16 0.638 1.838 2.120 Vibration 17 0.643 1.823 2.029 Vibration 18 0.649 1.803 1.920 Vibration 19 0.657 1.780 1.807 Vibration 20 0.658 1.778 1.796 Vibration 21 0.679 1.713 1.542 Vibration 22 0.683 1.702 1.504 Vibration 23 0.686 1.694 1.479 Vibration 24 0.694 1.669 1.404 Vibration 25 0.704 1.641 1.326 Vibration 26 0.719 1.598 1.217 Vibration 27 0.739 1.542 1.097 Vibration 28 0.759 1.487 0.992 Vibration 29 0.769 1.463 0.950 Vibration 30 0.771 1.457 0.941 Vibration 31 0.786 1.418 0.878 Vibration 32 0.806 1.367 0.805 Vibration 33 0.821 1.331 0.756 Vibration 34 0.835 1.298 0.715 Vibration 35 0.872 1.212 0.616 Vibration 36 0.883 1.187 0.591 Vibration 37 0.896 1.160 0.564 Vibration 38 0.916 1.116 0.522 Vibration 39 0.924 1.101 0.509 Vibration 40 0.929 1.090 0.499 Vibration 41 0.934 1.079 0.489 Vibration 42 0.969 1.011 0.433 Vibration 43 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.210695-136 -136.676345 -314.708915 Total V=0 0.808644D+28 27.907757 64.259986 Vib (Bot) 0.220208-152 -152.657167 -351.506116 Vib (Bot) 1 0.181299D+02 1.258395 2.897561 Vib (Bot) 2 0.111130D+02 1.045832 2.408117 Vib (Bot) 3 0.936421D+01 0.971471 2.236895 Vib (Bot) 4 0.672291D+01 0.827557 1.905521 Vib (Bot) 5 0.543121D+01 0.734897 1.692162 Vib (Bot) 6 0.395974D+01 0.597666 1.376178 Vib (Bot) 7 0.371796D+01 0.570305 1.313176 Vib (Bot) 8 0.292266D+01 0.465778 1.072494 Vib (Bot) 9 0.267489D+01 0.427305 0.983907 Vib (Bot) 10 0.227905D+01 0.357753 0.823757 Vib (Bot) 11 0.172093D+01 0.235763 0.542865 Vib (Bot) 12 0.148280D+01 0.171082 0.393931 Vib (Bot) 13 0.141717D+01 0.151421 0.348660 Vib (Bot) 14 0.128763D+01 0.109790 0.252801 Vib (Bot) 15 0.107302D+01 0.030608 0.070478 Vib (Bot) 16 0.989408D+00 -0.004625 -0.010648 Vib (Bot) 17 0.937410D+00 -0.028070 -0.064635 Vib (Bot) 18 0.878191D+00 -0.056411 -0.129891 Vib (Bot) 19 0.819202D+00 -0.086609 -0.199425 Vib (Bot) 20 0.813692D+00 -0.089540 -0.206173 Vib (Bot) 21 0.690617D+00 -0.160762 -0.370169 Vib (Bot) 22 0.672997D+00 -0.171987 -0.396015 Vib (Bot) 23 0.661808D+00 -0.179268 -0.412780 Vib (Bot) 24 0.628336D+00 -0.201808 -0.464680 Vib (Bot) 25 0.594332D+00 -0.225971 -0.520317 Vib (Bot) 26 0.548327D+00 -0.260960 -0.600883 Vib (Bot) 27 0.498882D+00 -0.302002 -0.695386 Vib (Bot) 28 0.457243D+00 -0.339853 -0.782540 Vib (Bot) 29 0.440570D+00 -0.355985 -0.819685 Vib (Bot) 30 0.437064D+00 -0.359455 -0.827676 Vib (Bot) 31 0.412631D+00 -0.384438 -0.885202 Vib (Bot) 32 0.384561D+00 -0.415035 -0.955653 Vib (Bot) 33 0.365830D+00 -0.436721 -1.005586 Vib (Bot) 34 0.350121D+00 -0.455782 -1.049476 Vib (Bot) 35 0.312771D+00 -0.504774 -1.162285 Vib (Bot) 36 0.303124D+00 -0.518379 -1.193613 Vib (Bot) 37 0.292982D+00 -0.533159 -1.227644 Vib (Bot) 38 0.276923D+00 -0.557642 -1.284017 Vib (Bot) 39 0.271806D+00 -0.565740 -1.302665 Vib (Bot) 40 0.267911D+00 -0.572009 -1.317100 Vib (Bot) 41 0.264245D+00 -0.577994 -1.330880 Vib (Bot) 42 0.242366D+00 -0.615528 -1.417306 Vib (Bot) 43 0.241539D+00 -0.617013 -1.420725 Vib (V=0) 0.845154D+12 11.926936 27.462784 Vib (V=0) 1 0.186368D+02 1.270371 2.925136 Vib (V=0) 2 0.116243D+02 1.065365 2.453094 Vib (V=0) 3 0.987755D+01 0.994649 2.290264 Vib (V=0) 4 0.724147D+01 0.859827 1.979825 Vib (V=0) 5 0.595418D+01 0.774822 1.784093 Vib (V=0) 6 0.449118D+01 0.652360 1.502115 Vib (V=0) 7 0.425143D+01 0.628536 1.447257 Vib (V=0) 8 0.346512D+01 0.539718 1.242748 Vib (V=0) 9 0.322122D+01 0.508020 1.169759 Vib (V=0) 10 0.283325D+01 0.452285 1.041424 Vib (V=0) 11 0.229209D+01 0.360232 0.829466 Vib (V=0) 12 0.206483D+01 0.314884 0.725047 Vib (V=0) 13 0.200278D+01 0.301634 0.694539 Vib (V=0) 14 0.188130D+01 0.274458 0.631962 Vib (V=0) 15 0.168380D+01 0.226290 0.521051 Vib (V=0) 16 0.160857D+01 0.206440 0.475346 Vib (V=0) 17 0.156242D+01 0.193798 0.446236 Vib (V=0) 18 0.151055D+01 0.179136 0.412477 Vib (V=0) 19 0.145974D+01 0.164274 0.378255 Vib (V=0) 20 0.145504D+01 0.162874 0.375031 Vib (V=0) 21 0.135262D+01 0.131174 0.302040 Vib (V=0) 22 0.133841D+01 0.126588 0.291479 Vib (V=0) 23 0.132945D+01 0.123672 0.284766 Vib (V=0) 24 0.130300D+01 0.114944 0.264668 Vib (V=0) 25 0.127668D+01 0.106082 0.244262 Vib (V=0) 26 0.124207D+01 0.094145 0.216776 Vib (V=0) 27 0.120632D+01 0.081461 0.187572 Vib (V=0) 28 0.117755D+01 0.070979 0.163434 Vib (V=0) 29 0.116641D+01 0.066851 0.153931 Vib (V=0) 30 0.116410D+01 0.065989 0.151946 Vib (V=0) 31 0.114828D+01 0.060047 0.138263 Vib (V=0) 32 0.113078D+01 0.053379 0.122910 Vib (V=0) 33 0.111954D+01 0.049040 0.112919 Vib (V=0) 34 0.111040D+01 0.045478 0.104718 Vib (V=0) 35 0.108977D+01 0.037334 0.085964 Vib (V=0) 36 0.108471D+01 0.035313 0.081311 Vib (V=0) 37 0.107952D+01 0.033229 0.076513 Vib (V=0) 38 0.107156D+01 0.030018 0.069120 Vib (V=0) 39 0.106910D+01 0.029020 0.066820 Vib (V=0) 40 0.106725D+01 0.028268 0.065088 Vib (V=0) 41 0.106553D+01 0.027566 0.063473 Vib (V=0) 42 0.105564D+01 0.023518 0.054152 Vib (V=0) 43 0.105528D+01 0.023370 0.053810 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.266366D+08 7.425478 17.097796 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000939 -0.000004696 -0.000002186 2 9 -0.000000650 -0.000003240 -0.000002996 3 9 0.000000549 0.000002503 -0.000004172 4 8 0.000000421 0.000002132 0.000000591 5 7 -0.000000290 -0.000001678 0.000002974 6 7 -0.000000131 -0.000000365 -0.000001064 7 7 0.000000034 0.000000370 0.000004420 8 7 -0.000000347 -0.000001622 0.000004850 9 7 0.000000597 0.000003271 0.000004618 10 6 0.000000019 0.000000127 -0.000000608 11 6 -0.000000038 -0.000000503 -0.000002777 12 6 -0.000000400 -0.000002047 0.000001188 13 6 0.000000165 0.000000762 -0.000001523 14 6 0.000000402 0.000001714 -0.000004424 15 6 -0.000000257 -0.000001573 -0.000001981 16 6 -0.000000202 -0.000000942 -0.000002689 17 6 0.000000739 0.000003126 -0.000001361 18 6 -0.000000377 -0.000001864 -0.000000419 19 6 0.000000034 -0.000000401 -0.000003580 20 6 0.000000752 0.000003741 -0.000002306 21 6 -0.000000702 -0.000002668 0.000003280 22 6 -0.000000884 -0.000004288 -0.000000849 23 6 0.000000419 0.000001920 -0.000003210 24 6 -0.000000206 -0.000000793 0.000000630 25 6 -0.000000087 0.000000199 0.000005783 26 6 -0.000000472 -0.000002226 0.000001347 27 6 0.000000309 0.000001708 0.000001069 28 6 -0.000000258 -0.000001193 0.000002390 29 6 0.000000449 0.000002756 0.000002041 30 6 0.000000203 0.000001315 0.000002727 31 6 0.000000630 0.000002445 0.000003674 32 1 -0.000000328 -0.000001872 -0.000003932 33 1 -0.000000477 -0.000002139 0.000002159 34 1 -0.000000775 -0.000003704 0.000000256 35 1 0.000000677 0.000003089 -0.000003388 36 1 0.000000572 0.000002482 -0.000005087 37 1 0.000000324 0.000001227 -0.000006046 38 1 0.000000430 0.000002276 0.000002209 39 1 0.000000940 0.000004485 -0.000000580 40 1 -0.000000307 -0.000001799 -0.000004433 41 1 0.000001164 0.000005569 -0.000002116 42 1 -0.000000933 -0.000004403 0.000002280 43 1 -0.000001174 -0.000005792 -0.000000556 44 1 0.000000255 0.000001531 0.000007009 45 1 -0.000000871 -0.000004157 0.000000987 46 1 0.000000568 0.000002809 0.000000605 47 1 -0.000000489 -0.000002296 0.000002797 48 1 0.000000939 0.000004703 0.000002394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007009 RMS 0.000002395 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000187 RMS 0.000000026 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 --- 0.00109 0.00194 0.00269 0.00293 0.00546 Eigenvalues --- 0.00573 0.00855 0.01027 0.01348 0.01374 Eigenvalues --- 0.01473 0.01557 0.01617 0.01708 0.01720 Eigenvalues --- 0.01821 0.01836 0.02179 0.02210 0.02270 Eigenvalues --- 0.02300 0.02331 0.02350 0.02442 0.02472 Eigenvalues --- 0.02608 0.02638 0.02743 0.02824 0.03401 Eigenvalues --- 0.03655 0.03755 0.03797 0.04137 0.04231 Eigenvalues --- 0.04396 0.04458 0.04658 0.04784 0.05176 Eigenvalues --- 0.05389 0.05644 0.06206 0.06576 0.07095 Eigenvalues --- 0.07722 0.07796 0.07864 0.08216 0.09175 Eigenvalues --- 0.09772 0.10472 0.10840 0.11145 0.11423 Eigenvalues --- 0.11566 0.11697 0.11729 0.11955 0.12181 Eigenvalues --- 0.12578 0.13218 0.13805 0.14593 0.15317 Eigenvalues --- 0.16084 0.17295 0.17426 0.17662 0.17830 Eigenvalues --- 0.18349 0.18644 0.18972 0.19190 0.19384 Eigenvalues --- 0.19626 0.20036 0.20854 0.21444 0.21616 Eigenvalues --- 0.22543 0.23174 0.23272 0.23487 0.24485 Eigenvalues --- 0.26616 0.26818 0.27580 0.28666 0.29593 Eigenvalues --- 0.30034 0.30314 0.30478 0.32417 0.33016 Eigenvalues --- 0.33887 0.34451 0.34742 0.34789 0.34896 Eigenvalues --- 0.34927 0.35434 0.35637 0.36194 0.36220 Eigenvalues --- 0.36433 0.36456 0.36830 0.36996 0.37045 Eigenvalues --- 0.37069 0.37313 0.37510 0.37546 0.38493 Eigenvalues --- 0.39424 0.39795 0.41119 0.41491 0.42715 Eigenvalues --- 0.42927 0.43992 0.44677 0.45501 0.46916 Eigenvalues --- 0.47319 0.47384 0.47819 0.48635 0.49305 Eigenvalues --- 0.49578 0.50901 0.52500 0.52645 0.53522 Eigenvalues --- 0.57550 0.60768 1.20393 Angle between quadratic step and forces= 68.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32146 -0.00000 0.00000 -0.00000 -0.00000 3.32146 R2 3.23472 -0.00000 0.00000 -0.00000 -0.00000 3.23472 R3 2.56722 -0.00000 0.00000 -0.00000 -0.00000 2.56722 R4 2.53698 0.00000 0.00000 0.00000 0.00000 2.53698 R5 2.66514 0.00000 0.00000 0.00000 0.00000 2.66514 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57136 0.00000 0.00000 0.00000 0.00000 2.57136 R8 2.73640 -0.00000 0.00000 -0.00000 -0.00000 2.73640 R9 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R10 2.45643 -0.00000 0.00000 -0.00000 -0.00000 2.45643 R11 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R12 2.50997 -0.00000 0.00000 -0.00000 -0.00000 2.50997 R13 2.50159 -0.00000 0.00000 -0.00000 -0.00000 2.50159 R14 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R15 2.20918 -0.00000 0.00000 -0.00000 -0.00000 2.20918 R16 2.94545 -0.00000 0.00000 -0.00000 -0.00000 2.94545 R17 2.92142 -0.00000 0.00000 -0.00000 -0.00000 2.92142 R18 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R19 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R20 2.83635 -0.00000 0.00000 -0.00000 -0.00000 2.83635 R21 2.07186 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.06732 -0.00000 0.00000 -0.00000 -0.00000 2.06732 R23 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R24 2.63558 -0.00000 0.00000 -0.00000 -0.00000 2.63558 R25 2.63905 0.00000 0.00000 0.00000 0.00000 2.63905 R26 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R27 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R28 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R29 2.61705 -0.00000 0.00000 -0.00000 -0.00000 2.61705 R30 2.62832 0.00000 0.00000 0.00000 0.00000 2.62832 R31 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R32 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R33 2.76666 0.00000 0.00000 0.00000 0.00000 2.76666 R34 2.62218 -0.00000 0.00000 -0.00000 -0.00000 2.62218 R35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R36 2.62061 0.00000 0.00000 0.00000 0.00000 2.62061 R37 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R38 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R39 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R40 2.65309 0.00000 0.00000 0.00000 0.00000 2.65309 R41 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R42 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R43 2.61452 0.00000 0.00000 0.00000 0.00000 2.61452 R44 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R45 2.61678 0.00000 0.00000 0.00000 0.00000 2.61678 R46 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R47 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R48 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R49 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R50 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R51 2.69143 0.00000 0.00000 0.00000 0.00000 2.69143 A1 1.55638 0.00000 0.00000 0.00000 0.00000 1.55638 A2 1.86573 0.00000 0.00000 0.00000 0.00000 1.86573 A3 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A4 1.91125 -0.00000 0.00000 -0.00000 -0.00000 1.91125 A5 2.26886 0.00000 0.00000 -0.00000 -0.00000 2.26886 A6 1.95266 -0.00000 0.00000 -0.00000 -0.00000 1.95266 A7 1.77915 -0.00000 0.00000 -0.00000 -0.00000 1.77915 A8 1.78444 -0.00000 0.00000 -0.00000 -0.00000 1.78444 A9 1.86424 0.00000 0.00000 0.00000 0.00000 1.86424 A10 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A11 1.93393 -0.00000 0.00000 -0.00000 -0.00000 1.93393 A12 1.92279 -0.00000 0.00000 0.00000 0.00000 1.92279 A13 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A14 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A15 1.93646 -0.00000 0.00000 -0.00000 -0.00000 1.93646 A16 1.95676 -0.00000 0.00000 -0.00000 -0.00000 1.95676 A17 1.84973 0.00000 0.00000 -0.00000 -0.00000 1.84973 A18 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A19 1.90995 -0.00000 0.00000 -0.00000 -0.00000 1.90995 A20 1.87927 0.00000 0.00000 0.00000 0.00000 1.87927 A21 1.93353 -0.00000 0.00000 -0.00000 -0.00000 1.93353 A22 1.90104 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.16077 A42 2.13342 -0.00000 0.00000 -0.00000 -0.00000 2.13342 A43 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 A44 2.09551 0.00000 0.00000 -0.00000 -0.00000 2.09551 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A47 2.20260 0.00000 0.00000 0.00000 0.00000 2.20260 A48 2.04606 0.00000 0.00000 0.00000 0.00000 2.04606 A49 2.11344 -0.00000 0.00000 0.00000 0.00000 2.11344 A50 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A53 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A54 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A55 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A56 2.21480 0.00000 0.00000 0.00000 0.00000 2.21480 A57 1.92848 -0.00000 0.00000 -0.00000 -0.00000 1.92848 A58 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A59 2.24950 0.00000 0.00000 -0.00000 -0.00000 2.24950 A60 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 A61 2.08509 -0.00000 0.00000 -0.00000 -0.00000 2.08509 A62 2.12935 -0.00000 0.00000 -0.00000 -0.00000 2.12935 A63 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A64 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A65 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 A66 2.01711 0.00000 0.00000 0.00000 0.00000 2.01711 A67 2.11502 -0.00000 0.00000 -0.00000 -0.00000 2.11502 A68 2.15101 -0.00000 0.00000 0.00000 0.00000 2.15101 A69 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A70 2.09655 -0.00000 0.00000 -0.00000 -0.00000 2.09655 A71 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A72 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A73 2.07127 -0.00000 0.00000 -0.00000 -0.00000 2.07127 A74 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A75 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A76 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A77 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A78 2.09458 0.00000 0.00000 -0.00000 -0.00000 2.09458 A79 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A80 2.08752 -0.00000 0.00000 -0.00000 -0.00000 2.08752 A81 2.08666 -0.00000 0.00000 -0.00000 -0.00000 2.08666 A82 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A83 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A84 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 A85 3.14198 0.00000 0.00000 0.00000 0.00000 3.14198 D1 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D2 -3.12644 -0.00000 0.00000 -0.00000 -0.00000 -3.12644 D3 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D4 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D5 -2.86609 0.00000 0.00000 0.00000 0.00000 -2.86609 D6 -0.79097 0.00000 0.00000 0.00000 0.00000 -0.79097 D7 1.33403 -0.00000 0.00000 -0.00000 -0.00000 1.33403 D8 3.00406 0.00000 0.00000 -0.00000 -0.00000 3.00406 D9 0.01699 0.00000 0.00000 0.00000 0.00000 0.01699 D10 -1.03561 -0.00000 0.00000 -0.00000 -0.00000 -1.03561 D11 1.04757 0.00000 0.00000 -0.00000 -0.00000 1.04757 D12 3.10378 0.00000 0.00000 -0.00000 -0.00000 3.10378 D13 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 D14 -2.28454 -0.00000 0.00000 -0.00000 -0.00000 -2.28454 D15 -0.22833 -0.00000 0.00000 -0.00000 -0.00000 -0.22833 D16 -0.02392 -0.00000 0.00000 -0.00000 -0.00000 -0.02392 D17 3.12625 -0.00000 0.00000 -0.00000 -0.00000 3.12625 D18 -2.99023 0.00000 0.00000 0.00000 0.00000 -2.99023 D19 0.15994 -0.00000 0.00000 0.00000 0.00000 0.15994 D20 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D21 3.12754 0.00000 0.00000 0.00000 0.00000 3.12754 D22 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D23 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D24 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D25 3.12736 0.00000 0.00000 0.00000 0.00000 3.12736 D26 0.01902 -0.00000 0.00000 -0.00000 -0.00000 0.01902 D27 -3.13163 0.00000 0.00000 0.00000 0.00000 -3.13163 D28 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D29 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D30 -0.93293 0.00000 0.00000 0.00000 0.00000 -0.93293 D31 1.23284 0.00000 0.00000 0.00000 0.00000 1.23284 D32 -3.00463 0.00000 0.00000 0.00000 0.00000 -3.00463 D33 -2.99230 -0.00000 0.00000 0.00000 0.00000 -2.99230 D34 -0.82653 -0.00000 0.00000 0.00000 0.00000 -0.82653 D35 1.21918 -0.00000 0.00000 0.00000 0.00000 1.21918 D36 1.16343 0.00000 0.00000 0.00000 0.00000 1.16343 D37 -2.95399 0.00000 0.00000 0.00000 0.00000 -2.95399 D38 -0.90827 0.00000 0.00000 0.00000 0.00000 -0.90827 D39 1.28518 -0.00000 0.00000 0.00000 0.00000 1.28518 D40 -0.80164 0.00000 0.00000 0.00000 0.00000 -0.80164 D41 -2.90178 -0.00000 0.00000 -0.00000 -0.00000 -2.90178 D42 -2.95998 0.00000 0.00000 0.00000 0.00000 -2.95998 D43 1.23638 0.00000 0.00000 0.00000 0.00000 1.23638 D44 -0.86375 -0.00000 0.00000 -0.00000 -0.00000 -0.86375 D45 -0.84233 0.00000 0.00000 0.00000 0.00000 -0.84233 D46 -2.92915 0.00000 0.00000 0.00000 0.00000 -2.92915 D47 1.25390 0.00000 0.00000 0.00000 0.00000 1.25390 D48 -3.04827 0.00000 0.00000 0.00000 0.00000 -3.04827 D49 0.08539 0.00000 0.00000 -0.00000 -0.00000 0.08539 D50 1.18161 0.00000 0.00000 0.00000 0.00000 1.18161 D51 -1.96792 -0.00000 0.00000 -0.00000 -0.00000 -1.96792 D52 -0.94164 0.00000 0.00000 0.00000 0.00000 -0.94164 D53 2.19202 -0.00000 0.00000 -0.00000 -0.00000 2.19202 D54 1.11908 -0.00000 0.00000 -0.00000 -0.00000 1.11908 D55 -0.97855 -0.00000 0.00000 0.00000 0.00000 -0.97855 D56 -3.07367 -0.00000 0.00000 0.00000 0.00000 -3.07367 D57 -1.06258 0.00000 0.00000 -0.00000 -0.00000 -1.06258 D58 3.12297 0.00000 0.00000 -0.00000 -0.00000 3.12297 D59 1.02785 0.00000 0.00000 0.00000 0.00000 1.02785 D60 -3.12910 -0.00000 0.00000 -0.00000 -0.00000 -3.12910 D61 1.05645 -0.00000 0.00000 -0.00000 -0.00000 1.05645 D62 -1.03867 -0.00000 0.00000 -0.00000 -0.00000 -1.03867 D63 1.78462 0.00000 0.00000 0.00000 0.00000 1.78462 D64 -1.34853 0.00000 0.00000 0.00000 0.00000 -1.34853 D65 -2.32848 -0.00000 0.00000 0.00000 0.00000 -2.32848 D66 0.82156 -0.00000 0.00000 0.00000 0.00000 0.82156 D67 -0.24333 -0.00000 0.00000 0.00000 0.00000 -0.24333 D68 2.90671 0.00000 0.00000 0.00000 0.00000 2.90671 D69 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D70 3.13022 -0.00000 0.00000 -0.00000 -0.00000 3.13022 D71 -3.13245 0.00000 0.00000 0.00000 0.00000 -3.13245 D72 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D73 -3.13318 0.00000 0.00000 0.00000 0.00000 -3.13318 D74 0.01516 0.00000 0.00000 0.00000 0.00000 0.01516 D75 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D76 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D77 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13289 D78 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D79 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D80 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D81 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D83 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D84 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00598 D85 0.00497 -0.00000 0.00000 -0.00000 -0.00000 0.00497 D86 3.13598 0.00000 0.00000 -0.00000 -0.00000 3.13598 D87 -3.13461 -0.00000 0.00000 -0.00000 -0.00000 -3.13461 D88 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D89 -3.11520 -0.00000 0.00000 -0.00000 -0.00000 -3.11520 D90 0.02624 -0.00000 0.00000 -0.00000 -0.00000 0.02624 D91 0.02430 -0.00000 0.00000 -0.00000 -0.00000 0.02430 D92 -3.11745 -0.00000 0.00000 -0.00000 -0.00000 -3.11745 D93 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D94 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D95 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D96 3.13773 -0.00000 0.00000 -0.00000 -0.00000 3.13773 D97 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D98 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D99 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D100 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D101 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D102 0.00200 0.00000 0.00000 -0.00000 -0.00000 0.00200 D103 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D104 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D105 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D106 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D107 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D108 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D111 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D112 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00147 D113 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D114 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D117 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D118 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D119 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D120 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D121 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D122 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D123 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D124 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.468350D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7576 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7117 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3585 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3425 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4103 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3607 -DE/DX = 0.0 ! ! R8 R(5,12) 1.448 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3468 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2999 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3773 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3282 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3238 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3551 -DE/DX = 0.0 ! ! R15 R(9,31) 1.169 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5587 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5459 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5296 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5248 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5009 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0964 -DE/DX = 0.0 ! ! R22 R(12,33) 1.094 -DE/DX = 0.0 ! ! R23 R(12,34) 1.091 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3947 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3965 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0908 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0931 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3849 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3908 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0849 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3766 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4641 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3876 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3868 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0816 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0808 -DE/DX = 0.0 ! ! R40 R(24,26) 1.404 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4036 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0809 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3835 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0859 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3847 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0846 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4044 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0849 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4032 -DE/DX = 0.0 ! ! R50 R(29,48) 1.085 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4242 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.1743 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8984 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.7645 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5064 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.996 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8791 -DE/DX = 0.0 ! ! A7 A(5,7,25) 101.9378 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2407 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8131 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7858 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.8063 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1677 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.625 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.57 -DE/DX = 0.0 ! ! A15 A(10,11,14) 110.9511 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1139 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9819 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5066 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.4321 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6741 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7832 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9214 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.502 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5738 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1294 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8693 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7412 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.984 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2733 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.1716 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7369 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4674 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.62 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.4273 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3505 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8266 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.994 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1778 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0337 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1591 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8033 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2359 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.6993 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.0637 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6239 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.1765 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.1995 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2307 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0913 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6779 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4537 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6359 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9105 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.727 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.372 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8989 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.494 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6167 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.8866 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5306 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4667 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0028 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.6342 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.7607 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.6051 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.572 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.182 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.2439 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9886 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1234 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8878 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8987 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.6751 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4262 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9405 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4094 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.65 -DE/DX = 0.0 ! ! A78 A(27,29,30) 120.0105 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3831 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.6064 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.5566 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1571 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2863 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9792 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.022 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4358 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.132 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3861 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.8379 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.215 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -45.3195 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 76.434 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1199 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9733 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.3362 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0212 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.8334 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7479 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.8947 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0825 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.3708 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.1207 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3274 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.1641 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3521 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.1947 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0444 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.938 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.3033 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.1847 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.09 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4291 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4782 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9544 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.4528 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.6364 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.1529 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.4461 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.3569 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.8538 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.6598 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.2509 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.0403 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.6355 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.9308 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.2595 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.5941 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.8396 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.4891 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.2619 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.8281 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.8432 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.6529 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.8923 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.7011 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.7537 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.9518 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.5934 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.1187 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.0669 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1085 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.8813 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.9331 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.8915 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.2843 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5301 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.5115 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 102.2515 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.2648 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4119 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 47.0718 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -13.9416 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.5421 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.089 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.3483 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4762 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2169 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.5179 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.8683 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0555 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5582 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.5015 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.357 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2294 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6291 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.08 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9477 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6848 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3429 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2848 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.6786 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.6 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2062 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -178.488 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 1.5034 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 1.3921 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -178.6165 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9572 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.079 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1851 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7787 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8951 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0683 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0777 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9589 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.9814 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.1146 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.0101 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.8769 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.9585 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1142 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0332 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8941 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0239 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9528 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.8446 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.0843 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.022 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.9933 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.904 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0807 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0352 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9408 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9647 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0114 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0124 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9636 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9724 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0516 -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 0.277226D+01 0.704637D+01 0.235042D+02 x -0.195081D+01 -0.495846D+01 -0.165397D+02 y -0.101016D+01 -0.256756D+01 -0.856447D+01 z 0.169095D+01 0.429797D+01 0.143365D+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 0.338392D+03 0.501446D+02 0.557934D+02 aniso 0.272413D+03 0.403675D+02 0.449149D+02 xx 0.486741D+03 0.721276D+02 0.802528D+02 yx 0.340561D+02 0.504659D+01 0.561508D+01 yy 0.199887D+03 0.296202D+02 0.329569D+02 zx -0.368943D+02 -0.546717D+01 -0.608305D+01 zy -0.396396D+02 -0.587398D+01 -0.653569D+01 zz 0.328549D+03 0.486860D+02 0.541705D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.87038071 -0.99483750 3.00479993 9 -2.04317063 0.50959719 7.42568130 9 -10.78899679 -0.65631501 8.21108452 8 -2.78820009 0.06203999 -0.58173169 7 -2.39754838 4.72264979 2.57560214 7 2.66595019 -2.12797435 -1.18024325 7 -3.79878732 5.26619845 0.48922654 7 -5.03520411 7.68147070 3.81236700 7 9.00486694 -2.74872542 -14.09071218 6 -2.10013257 0.11098788 1.99258628 6 -0.32762629 -2.19756685 2.44475140 6 -0.67096760 2.60006750 2.53724915 6 -4.43384604 -0.11102395 3.68350259 6 -1.56447738 -4.63856105 1.54225565 6 2.20628558 -1.85476672 1.21728257 6 -4.31673994 0.09300371 6.30855979 6 -6.82740417 -0.51761069 2.64901478 6 5.16156926 -1.65658600 -1.74921299 6 -6.40504450 -0.07668211 7.87672026 6 -8.98446894 -0.70862959 4.13852428 6 -3.18761037 6.15354027 4.52634788 6 6.63501992 -1.00659582 0.29383947 6 -8.73154018 -0.48213248 6.73704906 6 6.01236573 -1.88004464 -4.37230523 6 -5.33697338 7.05396573 1.34817815 6 8.54531822 -1.47967284 -5.05254323 6 4.27159079 -2.50938945 -6.27193865 6 9.32196410 -1.69822220 -7.53946272 6 5.02802245 -2.73408460 -8.76691027 6 7.56474992 -2.33015766 -9.42522072 6 8.35518245 -2.55977219 -11.98769858 1 -0.02684047 -2.29338788 4.49241655 1 0.72515435 2.89850221 1.04205516 1 0.29881396 2.55675848 4.35599663 1 -1.85262883 -4.57732805 -0.49790874 1 -3.39504460 -4.91328354 2.45892466 1 -0.36679475 -6.26057105 1.98361742 1 -3.47917766 1.72020700 -0.98244399 1 -6.96704874 -0.69690579 0.61157414 1 -6.21991808 0.10531572 9.90630599 1 -10.83297867 -1.02593132 3.31626404 1 -2.35704368 6.01914205 6.38897451 1 8.62723861 -0.56017759 0.34759619 1 -6.71543557 7.93903566 0.12797126 1 9.93200890 -0.99433653 -3.61995736 1 2.31361355 -2.81593203 -5.74931253 1 11.28420177 -1.38636181 -8.04507952 1 3.66893347 -3.22156001 -10.22275739 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.277226D+01 0.704637D+01 0.235042D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.277226D+01 0.704637D+01 0.235042D+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 0.338392D+03 0.501446D+02 0.557934D+02 aniso 0.272413D+03 0.403675D+02 0.449149D+02 xx 0.366551D+03 0.543173D+02 0.604361D+02 yx -0.461033D+01 -0.683181D+00 -0.760141D+00 yy 0.192069D+03 0.284618D+02 0.316680D+02 zx -0.726202D+02 -0.107612D+02 -0.119734D+02 zy 0.368558D+02 0.546147D+01 0.607671D+01 zz 0.456556D+03 0.676547D+02 0.752760D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\14-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7495121524,-1.47289743 67,2.5916643395\F,-3.5567526673,-1.0122100718,1.7342532255\F,-6.955566 7503,-0.9926464206,-1.4937972252\O,-0.8102464875,0.3772831486,-1.21406 72389\N,-2.2356206296,1.9984476509,0.8491787962\N,1.5956882936,-1.0303 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VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 4 hours 43 minutes 15.6 seconds. Elapsed time: 0 days 1 hours 10 minutes 52.7 seconds. File lengths (MBytes): RWF= 1792 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 14 01:08:04 2023.