Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_tetrahydrofuran.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-83750.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= 83752. 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=tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 = 0.00903 SCF Done: E(RM06L) = -1795.28742796 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58491 -24.54727 -24.53881 -18.99419 -14.29228 Alpha occ. eigenvalues -- -14.23057 -14.20092 -14.19531 -14.19519 -10.16525 Alpha occ. eigenvalues -- -10.16215 -10.15319 -10.13871 -10.13830 -10.12354 Alpha occ. eigenvalues -- -10.12066 -10.11506 -10.11263 -10.11115 -10.10465 Alpha occ. eigenvalues -- -10.09933 -10.09751 -10.09243 -10.09139 -10.08654 Alpha occ. eigenvalues -- -10.08557 -10.08458 -10.08340 -10.08080 -10.07802 Alpha occ. eigenvalues -- -10.05975 -7.93889 -5.85027 -5.84625 -5.84235 Alpha occ. eigenvalues -- -1.21757 -1.21411 -1.05787 -1.01508 -0.94289 Alpha occ. eigenvalues -- -0.88676 -0.87127 -0.84630 -0.84337 -0.82198 Alpha occ. eigenvalues -- -0.79509 -0.77687 -0.76768 -0.74152 -0.73382 Alpha occ. eigenvalues -- -0.73328 -0.71266 -0.69723 -0.64209 -0.62778 Alpha occ. eigenvalues -- -0.60738 -0.60433 -0.60088 -0.59394 -0.57674 Alpha occ. eigenvalues -- -0.56709 -0.55605 -0.53135 -0.52617 -0.51247 Alpha occ. eigenvalues -- -0.51037 -0.50540 -0.48596 -0.48329 -0.46628 Alpha occ. eigenvalues -- -0.46352 -0.44923 -0.44371 -0.43953 -0.43274 Alpha occ. eigenvalues -- -0.42722 -0.42369 -0.41858 -0.41228 -0.40938 Alpha occ. eigenvalues -- -0.40438 -0.40211 -0.40003 -0.39634 -0.39111 Alpha occ. eigenvalues -- -0.38159 -0.37564 -0.37262 -0.36174 -0.35700 Alpha occ. eigenvalues -- -0.34681 -0.34331 -0.33967 -0.33477 -0.33234 Alpha occ. eigenvalues -- -0.33085 -0.32840 -0.32730 -0.32595 -0.31875 Alpha occ. eigenvalues -- -0.30634 -0.30006 -0.28231 -0.27976 -0.26393 Alpha occ. eigenvalues -- -0.26211 -0.26103 -0.25446 -0.25213 -0.24691 Alpha occ. eigenvalues -- -0.24338 -0.22971 -0.21255 Alpha virt. eigenvalues -- -0.08878 -0.05799 -0.04288 -0.04158 -0.03520 Alpha virt. eigenvalues -- -0.03116 -0.01232 0.00307 0.00601 0.01056 Alpha virt. eigenvalues -- 0.05788 0.06653 0.07652 0.08008 0.08950 Alpha virt. eigenvalues -- 0.10219 0.10759 0.10802 0.11411 0.11737 Alpha virt. eigenvalues -- 0.12554 0.12717 0.13410 0.13727 0.14544 Alpha virt. eigenvalues -- 0.14808 0.15053 0.15290 0.15571 0.16475 Alpha virt. eigenvalues -- 0.16966 0.17336 0.18028 0.18657 0.19237 Alpha virt. eigenvalues -- 0.19690 0.19925 0.20165 0.21049 0.22002 Alpha virt. eigenvalues -- 0.22824 0.23188 0.23869 0.24806 0.25267 Alpha virt. eigenvalues -- 0.27250 0.28427 0.28751 0.29386 0.30565 Alpha virt. eigenvalues -- 0.31544 0.31868 0.32368 0.33766 0.34826 Alpha virt. eigenvalues -- 0.36267 0.37107 0.37598 0.38341 0.39113 Alpha virt. eigenvalues -- 0.40560 0.41742 0.42862 0.43920 0.46627 Alpha virt. eigenvalues -- 0.47367 0.48589 0.49181 0.49732 0.50274 Alpha virt. eigenvalues -- 0.50496 0.50899 0.51131 0.52013 0.52657 Alpha virt. eigenvalues -- 0.52865 0.53478 0.54159 0.54393 0.55034 Alpha virt. eigenvalues -- 0.55303 0.55972 0.56506 0.57040 0.57192 Alpha virt. eigenvalues -- 0.57264 0.57656 0.57895 0.58420 0.58989 Alpha virt. eigenvalues -- 0.59416 0.59830 0.60595 0.60678 0.61664 Alpha virt. eigenvalues -- 0.62193 0.62919 0.63336 0.63850 0.64244 Alpha virt. eigenvalues -- 0.64331 0.64554 0.64858 0.65442 0.66269 Alpha virt. eigenvalues -- 0.67296 0.68579 0.69742 0.70255 0.71502 Alpha virt. eigenvalues -- 0.71558 0.71773 0.72850 0.73191 0.73479 Alpha virt. eigenvalues -- 0.74927 0.75584 0.76335 0.76686 0.76927 Alpha virt. eigenvalues -- 0.77031 0.77352 0.78606 0.78993 0.79395 Alpha virt. eigenvalues -- 0.80250 0.80458 0.80631 0.80996 0.81289 Alpha virt. eigenvalues -- 0.82129 0.82204 0.83125 0.83833 0.84455 Alpha virt. eigenvalues -- 0.84691 0.85292 0.85803 0.86076 0.86529 Alpha virt. eigenvalues -- 0.86703 0.87633 0.87935 0.88300 0.89072 Alpha virt. eigenvalues -- 0.90188 0.91778 0.91939 0.93050 0.93475 Alpha virt. eigenvalues -- 0.93884 0.95436 0.95688 0.95827 0.97526 Alpha virt. eigenvalues -- 0.98062 0.99241 0.99887 1.00691 1.01415 Alpha virt. eigenvalues -- 1.02583 1.03076 1.04722 1.06172 1.08270 Alpha virt. eigenvalues -- 1.08683 1.10473 1.10783 1.11907 1.12783 Alpha virt. eigenvalues -- 1.14044 1.14618 1.15659 1.16225 1.16975 Alpha virt. eigenvalues -- 1.17493 1.18366 1.19322 1.19974 1.20695 Alpha virt. eigenvalues -- 1.21298 1.22221 1.22968 1.23676 1.25187 Alpha virt. eigenvalues -- 1.26279 1.26945 1.28220 1.28790 1.30209 Alpha virt. eigenvalues -- 1.30534 1.30854 1.31440 1.32645 1.33177 Alpha virt. eigenvalues -- 1.33453 1.33888 1.34466 1.35394 1.35954 Alpha virt. eigenvalues -- 1.36333 1.36711 1.37332 1.38460 1.39688 Alpha virt. eigenvalues -- 1.40741 1.41247 1.41793 1.42932 1.44372 Alpha virt. eigenvalues -- 1.44806 1.45886 1.47475 1.48126 1.48497 Alpha virt. eigenvalues -- 1.49935 1.51183 1.52019 1.52920 1.54150 Alpha virt. eigenvalues -- 1.57182 1.58102 1.59163 1.60430 1.61669 Alpha virt. eigenvalues -- 1.62988 1.63865 1.64987 1.67722 1.69168 Alpha virt. eigenvalues -- 1.70712 1.71931 1.72931 1.73379 1.74287 Alpha virt. eigenvalues -- 1.74706 1.75188 1.75593 1.77012 1.78221 Alpha virt. eigenvalues -- 1.78562 1.78791 1.79056 1.79895 1.80862 Alpha virt. eigenvalues -- 1.81015 1.81288 1.83024 1.84034 1.84399 Alpha virt. eigenvalues -- 1.85512 1.85933 1.86383 1.87528 1.88490 Alpha virt. eigenvalues -- 1.89622 1.90135 1.90671 1.91316 1.91887 Alpha virt. eigenvalues -- 1.91929 1.92207 1.92755 1.93211 1.94855 Alpha virt. eigenvalues -- 1.95133 1.96416 1.96898 1.97058 1.97818 Alpha virt. eigenvalues -- 1.98895 1.99884 2.01362 2.02409 2.03444 Alpha virt. eigenvalues -- 2.04181 2.04328 2.04989 2.05217 2.06564 Alpha virt. eigenvalues -- 2.08067 2.08085 2.08896 2.09415 2.10367 Alpha virt. eigenvalues -- 2.11009 2.11428 2.13337 2.13839 2.14617 Alpha virt. eigenvalues -- 2.17814 2.18760 2.20569 2.21337 2.22495 Alpha virt. eigenvalues -- 2.23786 2.24113 2.24689 2.25739 2.26285 Alpha virt. eigenvalues -- 2.26846 2.27185 2.27922 2.28981 2.30338 Alpha virt. eigenvalues -- 2.30486 2.31075 2.31745 2.32852 2.33110 Alpha virt. eigenvalues -- 2.35162 2.35761 2.36527 2.37804 2.38433 Alpha virt. eigenvalues -- 2.39699 2.40303 2.41298 2.41694 2.42396 Alpha virt. eigenvalues -- 2.43095 2.45433 2.46633 2.47200 2.48214 Alpha virt. eigenvalues -- 2.48948 2.49316 2.49472 2.50458 2.51327 Alpha virt. eigenvalues -- 2.52272 2.53805 2.55167 2.55819 2.57286 Alpha virt. eigenvalues -- 2.57905 2.58165 2.59528 2.60048 2.60250 Alpha virt. eigenvalues -- 2.61067 2.61777 2.62092 2.62564 2.63106 Alpha virt. eigenvalues -- 2.63757 2.66037 2.66488 2.67596 2.68150 Alpha virt. eigenvalues -- 2.69924 2.71019 2.71179 2.72013 2.72720 Alpha virt. eigenvalues -- 2.74601 2.75933 2.77844 2.78514 2.78952 Alpha virt. eigenvalues -- 2.80964 2.81920 2.82180 2.83087 2.85243 Alpha virt. eigenvalues -- 2.85888 2.86307 2.87311 2.89877 2.92896 Alpha virt. eigenvalues -- 2.93226 2.95305 2.96096 2.97186 2.98224 Alpha virt. eigenvalues -- 3.00911 3.02006 3.05662 3.08655 3.09663 Alpha virt. eigenvalues -- 3.10852 3.11557 3.13294 3.15126 3.17056 Alpha virt. eigenvalues -- 3.17681 3.22887 3.23425 3.25097 3.25458 Alpha virt. eigenvalues -- 3.30885 3.31179 3.32350 3.35745 3.36971 Alpha virt. eigenvalues -- 3.40958 3.42202 3.44206 3.46808 3.47668 Alpha virt. eigenvalues -- 3.50693 3.51167 3.51736 3.52827 3.54964 Alpha virt. eigenvalues -- 3.57643 3.59070 3.62556 3.80718 3.86378 Alpha virt. eigenvalues -- 3.89736 4.03457 4.11507 4.14326 4.16233 Alpha virt. eigenvalues -- 4.17055 4.17645 4.21968 4.23021 4.23252 Alpha virt. eigenvalues -- 4.25069 4.27116 4.31302 4.36426 4.41081 Alpha virt. eigenvalues -- 4.43759 4.44972 4.49770 4.51312 4.52254 Alpha virt. eigenvalues -- 4.52765 4.57133 4.60757 4.68710 4.72887 Alpha virt. eigenvalues -- 4.73016 4.85100 4.95592 5.00410 5.36099 Alpha virt. eigenvalues -- 5.74548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.397364 -0.000058 -0.000000 0.000057 0.000081 -0.080313 2 F -0.000058 9.163710 -0.000001 0.000015 -0.001310 -0.000000 3 F -0.000000 -0.000001 9.134040 0.000000 -0.000000 -0.000000 4 O 0.000057 0.000015 0.000000 8.272800 -0.003628 0.002374 5 N 0.000081 -0.001310 -0.000000 -0.003628 6.768746 0.000006 6 N -0.080313 -0.000000 -0.000000 0.002374 0.000006 6.924047 7 N -0.000003 -0.000005 0.000000 -0.011816 0.253088 0.000002 8 N 0.000000 0.000018 -0.000000 -0.000011 -0.082060 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002964 -0.000607 0.000000 0.209696 -0.040746 -0.002723 11 C -0.064781 -0.004494 -0.000000 -0.065588 0.003458 -0.062430 12 C 0.002618 -0.000024 -0.000000 -0.044901 0.230617 -0.002135 13 C -0.000266 -0.053035 0.000065 -0.052894 -0.011587 -0.000007 14 C 0.004062 0.000079 -0.000000 -0.002446 -0.000082 -0.004785 15 C 0.270073 -0.000036 0.000000 -0.000532 0.000420 0.436506 16 C -0.000035 0.240653 0.002949 0.002606 0.000710 -0.000001 17 C 0.000003 0.003024 0.003025 -0.006071 0.000490 0.000002 18 C -0.088972 -0.000000 -0.000000 0.000248 -0.000004 0.422043 19 C -0.000001 -0.034729 -0.032395 -0.000065 -0.000008 0.000000 20 C -0.000000 -0.000027 -0.036844 0.000838 0.000005 0.000000 21 C 0.000001 0.000537 0.000000 -0.000170 0.372838 -0.000000 22 C 0.310468 0.000000 0.000000 -0.000010 -0.000001 -0.114763 23 C -0.000000 0.002388 0.258092 -0.000011 0.000022 0.000000 24 C 0.002516 0.000000 -0.000000 0.000009 -0.000000 -0.062712 25 C 0.000000 -0.000001 0.000000 0.000229 -0.113972 -0.000000 26 C 0.000242 0.000000 0.000000 0.000000 0.000000 0.004413 27 C 0.000113 -0.000000 0.000000 -0.000032 0.000000 -0.008223 28 C 0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000121 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000676 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.003874 0.010132 0.000000 0.003123 -0.000027 0.003314 33 H -0.003692 0.000191 0.000000 -0.000480 -0.035677 0.000934 34 H -0.000126 0.008121 0.000000 0.003547 -0.032325 0.000137 35 H 0.000167 -0.000002 -0.000000 0.006104 -0.000002 0.005901 36 H -0.000144 0.000008 0.000000 -0.000325 -0.000001 0.000234 37 H 0.000498 0.000000 0.000000 0.000175 0.000001 0.000046 38 H 0.000008 0.000002 0.000000 0.284304 -0.006365 -0.000027 39 H 0.000000 -0.000022 -0.000023 0.018028 0.000034 -0.000000 40 H 0.000000 -0.000693 -0.001441 0.000000 -0.000000 0.000000 41 H 0.000000 0.000001 -0.000839 0.000004 -0.000001 0.000000 42 H 0.000000 0.001639 -0.000000 0.000001 -0.042245 0.000000 43 H -0.030058 0.000000 -0.000000 -0.000000 0.000000 0.003661 44 H -0.000000 -0.000000 0.000000 0.000003 0.004632 0.000000 45 H -0.000028 0.000000 0.000000 0.000000 -0.000000 -0.000013 46 H 0.000090 -0.000000 -0.000000 0.000136 -0.000000 0.014963 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 -0.002964 -0.064781 0.002618 2 F -0.000005 0.000018 0.000000 -0.000607 -0.004494 -0.000024 3 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.011816 -0.000011 -0.000000 0.209696 -0.065588 -0.044901 5 N 0.253088 -0.082060 0.000000 -0.040746 0.003458 0.230617 6 N 0.000002 0.000000 -0.000000 -0.002723 -0.062430 -0.002135 7 N 6.873783 -0.064718 -0.000000 -0.000737 0.000044 -0.053873 8 N -0.064718 6.773692 0.000000 -0.000117 0.000000 0.005434 9 N -0.000000 0.000000 6.736894 -0.000000 0.000000 0.000000 10 C -0.000737 -0.000117 -0.000000 4.895742 0.345336 0.327957 11 C 0.000044 0.000000 0.000000 0.345336 5.113643 -0.051694 12 C -0.053873 0.005434 0.000000 0.327957 -0.051694 5.043516 13 C -0.000706 -0.000616 0.000000 0.297649 -0.065326 -0.069505 14 C -0.000001 -0.000000 -0.000000 -0.047113 0.345208 0.004989 15 C -0.000016 -0.000000 0.000000 -0.042540 0.333705 -0.005736 16 C 0.000035 -0.000215 0.000000 -0.049153 0.000291 -0.004098 17 C 0.000451 -0.000112 -0.000000 -0.042843 -0.002966 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-0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000170 0.000000 -0.000000 36 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000001 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000002 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000094 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.464058 -0.000000 0.000431 -0.000007 0.000001 0.000000 44 H -0.000000 0.488984 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000431 -0.000000 0.539383 -0.000148 -0.003833 0.000017 46 H -0.000007 -0.000000 -0.000148 0.513200 0.000016 -0.003618 47 H 0.000001 -0.000000 -0.003833 0.000016 0.506154 -0.000143 48 H 0.000000 0.000000 0.000017 -0.003618 -0.000143 0.507265 Mulliken charges: 1 1 S 0.286934 2 F -0.335475 3 F -0.326628 4 O -0.615317 5 N -0.265106 6 N -0.481001 7 N -0.337707 8 N -0.513425 9 N -0.526375 10 C 0.294571 11 C -0.121520 12 C -0.108690 13 C -0.021277 14 C -0.377996 15 C 0.061111 16 C 0.382537 17 C -0.153970 18 C 0.291213 19 C -0.284507 20 C -0.219019 21 C 0.252145 22 C -0.407865 23 C 0.425186 24 C 0.066444 25 C 0.206881 26 C -0.163392 27 C -0.153689 28 C -0.138702 29 C -0.133362 30 C 0.058792 31 C 0.269907 32 H 0.140596 33 H 0.180956 34 H 0.166908 35 H 0.157675 36 H 0.131818 37 H 0.142307 38 H 0.359645 39 H 0.163757 40 H 0.195371 41 H 0.177135 42 H 0.202610 43 H 0.204031 44 H 0.180703 45 H 0.153487 46 H 0.170674 47 H 0.181272 48 H 0.180356 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.286934 2 F -0.335475 3 F -0.326628 4 O -0.255672 5 N -0.265106 6 N -0.481001 7 N -0.337707 8 N -0.513425 9 N -0.526375 10 C 0.294571 11 C 0.019076 12 C 0.239174 13 C -0.021277 14 C 0.053805 15 C 0.061111 16 C 0.382537 17 C 0.009787 18 C 0.291213 19 C -0.089136 20 C -0.041885 21 C 0.454755 22 C -0.203834 23 C 0.425186 24 C 0.066444 25 C 0.387584 26 C -0.009905 27 C 0.016986 28 C 0.042570 29 C 0.046994 30 C 0.058792 31 C 0.269907 Electronic spatial extent (au): = 17465.2588 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2738 Y= -2.8967 Z= 4.9551 Tot= 7.7947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -255.6083 YY= -188.5024 ZZ= -166.9714 XY= -1.1732 XZ= 27.0735 YZ= -4.8469 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.9143 YY= 15.1916 ZZ= 36.7226 XY= -1.1732 XZ= 27.0735 YZ= -4.8469 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -651.6678 YYY= 22.4766 ZZZ= -39.4196 XYY= 10.0279 XXY= -115.8604 XXZ= 224.4275 XZZ= -27.8804 YZZ= 14.4336 YYZ= -37.9970 XYZ= 29.1008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26470.3580 YYYY= -2590.0398 ZZZZ= -1995.7703 XXXY= -200.0183 XXXZ= 1861.8703 YYYX= 495.8171 YYYZ= -13.8008 ZZZX= 100.8147 ZZZY= 76.8812 XXYY= -3821.2184 XXZZ= -3491.5961 YYZZ= -786.9220 XXYZ= 35.8785 YYXZ= 71.2406 ZZXY= 39.9337 N-N= 3.104925864908D+03 E-N=-1.041217839072D+04 KE= 1.783702899854D+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 0.001062567 0.000359378 -0.001163583 2 9 -0.000261267 0.000067211 -0.001307405 3 9 -0.002051386 -0.000235397 -0.000572523 4 8 0.001081569 0.001220155 -0.001375377 5 7 -0.001703171 0.000538449 0.000661216 6 7 0.000622894 0.000370682 -0.001754958 7 7 -0.000970668 0.001076232 0.000430131 8 7 -0.000390944 0.000933716 -0.000823500 9 7 0.001071537 0.000278561 -0.000502815 10 6 -0.001132111 -0.000825276 0.001709578 11 6 -0.000436372 -0.000089617 0.000534489 12 6 0.000311462 -0.001053284 0.000799639 13 6 0.000231783 0.000145420 -0.000422131 14 6 -0.000210177 -0.000072856 0.000357790 15 6 -0.001475757 -0.000476644 0.002013918 16 6 0.000288977 -0.000319706 0.001540963 17 6 0.000484074 -0.000001146 0.000185981 18 6 0.000283602 0.000004076 0.000719052 19 6 -0.000703488 -0.000035653 -0.000018869 20 6 -0.000850151 0.000094784 -0.000749076 21 6 0.001754314 -0.003584893 0.002205425 22 6 -0.000021935 -0.000223046 0.000172230 23 6 0.003083059 0.000273743 0.000986122 24 6 -0.000555127 -0.000085761 0.000192815 25 6 0.001019530 0.001434400 -0.002537688 26 6 0.000427583 -0.000167773 0.001173794 27 6 0.000416806 0.000127045 -0.000156921 28 6 0.001033340 0.000044244 0.000847569 29 6 -0.000161792 0.000299305 -0.001954818 30 6 -0.000048225 -0.000019495 0.000076092 31 6 -0.002151857 -0.000535204 0.000862759 32 1 0.000362300 0.000007132 -0.000482613 33 1 -0.000344677 0.000276116 0.000320046 34 1 0.000227998 0.000289338 -0.000332130 35 1 -0.000034861 -0.000312778 -0.000337490 36 1 0.000115007 -0.000043778 -0.000027307 37 1 -0.000131997 0.000082736 0.000018442 38 1 -0.000487502 -0.000202751 -0.000427774 39 1 -0.000509563 0.000136785 -0.000284991 40 1 0.000119744 -0.000030864 0.000150837 41 1 0.000263839 0.000047385 -0.000147811 42 1 0.000283957 0.000095151 -0.000074107 43 1 -0.000117279 -0.000025921 0.000153285 44 1 0.000070825 0.000049509 -0.000188886 45 1 0.000250378 0.000153961 -0.000407148 46 1 0.000668129 0.000141637 -0.000429031 47 1 -0.000406263 -0.000129739 0.000320851 48 1 -0.000378704 -0.000075566 0.000045929 ------------------------------------------------------------------- Cartesian Forces: Max 0.003584893 RMS 0.000848615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003000665 RMS 0.000525917 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00374 0.00439 0.00760 Eigenvalues --- 0.01067 0.01243 0.01259 0.01405 0.01580 Eigenvalues --- 0.01671 0.01703 0.01758 0.01758 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02130 Eigenvalues --- 0.02147 0.02160 0.02172 0.02173 0.02178 Eigenvalues --- 0.02200 0.02209 0.02216 0.02223 0.02230 Eigenvalues --- 0.02236 0.02255 0.02260 0.02273 0.02339 Eigenvalues --- 0.02449 0.02489 0.02525 0.03883 0.04391 Eigenvalues --- 0.04835 0.04944 0.05406 0.05641 0.05720 Eigenvalues --- 0.05786 0.06297 0.06934 0.09283 0.12665 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16540 Eigenvalues --- 0.16801 0.17004 0.18231 0.21983 0.22000 Eigenvalues --- 0.22377 0.22962 0.23128 0.23505 0.23677 Eigenvalues --- 0.23901 0.24000 0.24617 0.24643 0.24998 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26888 0.28017 0.29123 Eigenvalues --- 0.29456 0.29915 0.32334 0.33618 0.34018 Eigenvalues --- 0.34323 0.34448 0.34547 0.34665 0.34735 Eigenvalues --- 0.35236 0.35366 0.35382 0.35397 0.35417 Eigenvalues --- 0.35545 0.35661 0.35777 0.35888 0.35898 Eigenvalues --- 0.36474 0.38614 0.41400 0.41716 0.42229 Eigenvalues --- 0.42859 0.43076 0.44250 0.45040 0.45121 Eigenvalues --- 0.46640 0.46681 0.46933 0.47058 0.47178 Eigenvalues --- 0.47585 0.48009 0.48347 0.48660 0.50526 Eigenvalues --- 0.52566 0.53022 0.54256 0.57083 0.57313 Eigenvalues --- 0.60452 0.64741 1.22237 RFO step: Lambda=-3.95740558D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06070785 RMS(Int)= 0.00082910 Iteration 2 RMS(Cart)= 0.00158894 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000367 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32492 -0.00080 0.00000 -0.00265 -0.00265 3.32227 R2 3.23696 -0.00089 0.00000 -0.00295 -0.00295 3.23401 R3 2.56933 -0.00132 0.00000 -0.00249 -0.00249 2.56684 R4 2.53326 0.00214 0.00000 0.00375 0.00375 2.53701 R5 2.66157 0.00208 0.00000 0.00471 0.00471 2.66628 R6 1.84062 -0.00006 0.00000 -0.00011 -0.00011 1.84050 R7 2.57044 0.00143 0.00000 0.00239 0.00239 2.57283 R8 2.73482 0.00046 0.00000 0.00120 0.00120 2.73602 R9 2.54752 -0.00181 0.00000 -0.00337 -0.00338 2.54414 R10 2.45366 0.00204 0.00000 0.00321 0.00321 2.45687 R11 2.60112 0.00136 0.00000 0.00290 0.00290 2.60401 R12 2.51063 -0.00080 0.00000 -0.00137 -0.00137 2.50926 R13 2.49812 0.00300 0.00000 0.00507 0.00507 2.50319 R14 2.55908 0.00127 0.00000 0.00260 0.00260 2.56168 R15 2.20861 0.00122 0.00000 0.00099 0.00099 2.20961 R16 2.94636 0.00049 0.00000 0.00182 0.00182 2.94818 R17 2.92101 0.00039 0.00000 0.00141 0.00141 2.92242 R18 2.89062 0.00003 0.00000 0.00011 0.00011 2.89074 R19 2.88133 0.00017 0.00000 0.00057 0.00057 2.88190 R20 2.83537 0.00056 0.00000 0.00172 0.00172 2.83709 R21 2.07301 -0.00055 0.00000 -0.00161 -0.00161 2.07140 R22 2.06789 -0.00023 0.00000 -0.00067 -0.00067 2.06722 R23 2.06222 -0.00047 0.00000 -0.00136 -0.00136 2.06086 R24 2.63472 0.00026 0.00000 0.00056 0.00056 2.63527 R25 2.63883 0.00048 0.00000 0.00108 0.00108 2.63990 R26 2.06107 0.00008 0.00000 0.00022 0.00022 2.06129 R27 2.06581 -0.00009 0.00000 -0.00025 -0.00025 2.06556 R28 2.06417 -0.00012 0.00000 -0.00034 -0.00034 2.06383 R29 2.61679 0.00005 0.00000 0.00009 0.00009 2.61688 R30 2.62763 0.00015 0.00000 0.00034 0.00034 2.62798 R31 2.05035 -0.00011 0.00000 -0.00030 -0.00030 2.05004 R32 2.60143 -0.00014 0.00000 -0.00040 -0.00040 2.60103 R33 2.76647 0.00013 0.00000 0.00036 0.00036 2.76683 R34 2.62262 -0.00002 0.00000 -0.00007 -0.00007 2.62254 R35 2.04614 0.00004 0.00000 0.00011 0.00011 2.04625 R36 2.62102 0.00007 0.00000 0.00014 0.00014 2.62116 R37 2.04798 0.00006 0.00000 0.00016 0.00016 2.04815 R38 2.04432 -0.00021 0.00000 -0.00058 -0.00058 2.04375 R39 2.04242 0.00005 0.00000 0.00013 0.00013 2.04255 R40 2.65166 0.00089 0.00000 0.00196 0.00196 2.65362 R41 2.65154 0.00116 0.00000 0.00257 0.00257 2.65411 R42 2.04258 0.00016 0.00000 0.00045 0.00045 2.04302 R43 2.61468 -0.00035 0.00000 -0.00072 -0.00072 2.61396 R44 2.05293 -0.00044 0.00000 -0.00125 -0.00125 2.05167 R45 2.61685 -0.00047 0.00000 -0.00099 -0.00099 2.61586 R46 2.05003 -0.00032 0.00000 -0.00089 -0.00089 2.04914 R47 2.65306 0.00086 0.00000 0.00192 0.00192 2.65498 R48 2.05059 -0.00016 0.00000 -0.00044 -0.00044 2.05015 R49 2.65105 0.00058 0.00000 0.00129 0.00129 2.65233 R50 2.05085 -0.00008 0.00000 -0.00024 -0.00024 2.05061 R51 2.69286 -0.00116 0.00000 -0.00278 -0.00278 2.69008 A1 1.55446 0.00089 0.00000 0.00263 0.00263 1.55709 A2 1.86644 0.00007 0.00000 0.00042 0.00042 1.86686 A3 2.08936 0.00008 0.00000 0.00090 0.00089 2.09025 A4 1.91009 0.00044 0.00000 0.00145 0.00144 1.91153 A5 2.27120 -0.00051 0.00000 -0.00145 -0.00146 2.26975 A6 1.95438 -0.00070 0.00000 -0.00165 -0.00165 1.95273 A7 1.77775 0.00134 0.00000 0.00457 0.00457 1.78232 A8 1.78303 0.00108 0.00000 0.00604 0.00603 1.78907 A9 1.86407 0.00047 0.00000 0.00469 0.00469 1.86876 A10 1.89874 0.00010 0.00000 0.00152 0.00152 1.90025 A11 1.93457 -0.00043 0.00000 -0.00375 -0.00375 1.93083 A12 1.92265 -0.00035 0.00000 -0.00132 -0.00132 1.92132 A13 1.91144 -0.00003 0.00000 -0.00093 -0.00093 1.91051 A14 1.93125 0.00024 0.00000 -0.00006 -0.00006 1.93118 A15 1.93435 0.00026 0.00000 0.00320 0.00319 1.93754 A16 1.95511 0.00011 0.00000 0.00365 0.00363 1.95874 A17 1.85004 -0.00008 0.00000 -0.00195 -0.00194 1.84809 A18 1.92763 -0.00000 0.00000 0.00219 0.00216 1.92979 A19 1.91384 -0.00032 0.00000 -0.00631 -0.00631 1.90753 A20 1.88025 0.00001 0.00000 -0.00138 -0.00137 1.87888 A21 1.93493 -0.00015 0.00000 -0.00054 -0.00053 1.93440 A22 1.90249 -0.00034 0.00000 -0.00365 -0.00365 1.89884 A23 1.87705 0.00013 0.00000 0.00061 0.00061 1.87766 A24 1.89147 0.00048 0.00000 0.00400 0.00400 1.89546 A25 1.95675 0.00001 0.00000 0.00075 0.00075 1.95750 A26 1.90036 -0.00016 0.00000 -0.00139 -0.00140 1.89896 A27 2.14449 -0.00045 0.00000 -0.00186 -0.00186 2.14263 A28 2.10963 0.00039 0.00000 0.00151 0.00151 2.11114 A29 2.02905 0.00006 0.00000 0.00034 0.00034 2.02940 A30 1.91858 0.00069 0.00000 0.00494 0.00494 1.92352 A31 1.93313 0.00001 0.00000 -0.00024 -0.00024 1.93289 A32 1.92900 -0.00019 0.00000 -0.00155 -0.00155 1.92745 A33 1.89695 -0.00029 0.00000 -0.00118 -0.00119 1.89576 A34 1.89319 -0.00019 0.00000 -0.00055 -0.00055 1.89264 A35 1.89210 -0.00004 0.00000 -0.00151 -0.00151 1.89059 A36 1.98677 -0.00038 0.00000 -0.00096 -0.00096 1.98581 A37 2.11238 -0.00009 0.00000 -0.00059 -0.00060 2.11178 A38 2.18395 0.00047 0.00000 0.00165 0.00163 2.18559 A39 2.07782 -0.00011 0.00000 -0.00044 -0.00044 2.07737 A40 2.04442 0.00013 0.00000 0.00050 0.00050 2.04493 A41 2.16089 -0.00002 0.00000 -0.00003 -0.00003 2.16085 A42 2.13331 0.00001 0.00000 0.00019 0.00019 2.13350 A43 2.05037 0.00058 0.00000 0.00353 0.00352 2.05389 A44 2.09949 -0.00058 0.00000 -0.00369 -0.00369 2.09579 A45 1.99978 0.00021 0.00000 0.00091 0.00091 2.00069 A46 2.07754 0.00106 0.00000 0.00420 0.00420 2.08175 A47 2.20586 -0.00127 0.00000 -0.00511 -0.00511 2.20075 A48 2.04720 -0.00026 0.00000 -0.00124 -0.00124 2.04596 A49 2.11374 -0.00007 0.00000 -0.00061 -0.00061 2.11313 A50 2.12225 0.00033 0.00000 0.00185 0.00185 2.12409 A51 2.06881 -0.00040 0.00000 -0.00174 -0.00173 2.06708 A52 2.12407 -0.00010 0.00000 -0.00102 -0.00102 2.12305 A53 2.09030 0.00050 0.00000 0.00276 0.00276 2.09306 A54 1.93424 -0.00114 0.00000 -0.00472 -0.00472 1.92951 A55 2.13482 0.00041 0.00000 0.00136 0.00136 2.13618 A56 2.21410 0.00073 0.00000 0.00336 0.00336 2.21746 A57 1.92935 -0.00002 0.00000 -0.00092 -0.00092 1.92843 A58 2.10619 -0.00018 0.00000 -0.00073 -0.00073 2.10546 A59 2.24762 0.00020 0.00000 0.00165 0.00165 2.24927 A60 2.06979 -0.00021 0.00000 -0.00083 -0.00083 2.06896 A61 2.08630 -0.00041 0.00000 -0.00164 -0.00164 2.08466 A62 2.12710 0.00062 0.00000 0.00247 0.00247 2.12957 A63 2.12517 -0.00106 0.00000 -0.00427 -0.00427 2.12089 A64 2.08778 0.00096 0.00000 0.00380 0.00380 2.09158 A65 2.07024 0.00010 0.00000 0.00047 0.00047 2.07071 A66 2.01936 -0.00172 0.00000 -0.00719 -0.00719 2.01217 A67 2.11424 0.00072 0.00000 0.00274 0.00274 2.11698 A68 2.14954 0.00100 0.00000 0.00445 0.00445 2.15399 A69 2.11170 -0.00013 0.00000 -0.00046 -0.00046 2.11124 A70 2.09509 0.00031 0.00000 0.00176 0.00176 2.09685 A71 2.07639 -0.00018 0.00000 -0.00129 -0.00129 2.07509 A72 2.10872 0.00032 0.00000 0.00150 0.00150 2.11023 A73 2.06811 0.00060 0.00000 0.00397 0.00397 2.07208 A74 2.10635 -0.00092 0.00000 -0.00547 -0.00547 2.10088 A75 2.09453 -0.00047 0.00000 -0.00198 -0.00198 2.09255 A76 2.10318 -0.00029 0.00000 -0.00226 -0.00226 2.10091 A77 2.08548 0.00076 0.00000 0.00424 0.00424 2.08972 A78 2.09701 -0.00086 0.00000 -0.00381 -0.00381 2.09320 A79 2.10167 0.00004 0.00000 -0.00053 -0.00053 2.10114 A80 2.08451 0.00082 0.00000 0.00434 0.00434 2.08885 A81 2.08418 0.00104 0.00000 0.00428 0.00428 2.08846 A82 2.09782 -0.00033 0.00000 -0.00139 -0.00139 2.09644 A83 2.10118 -0.00071 0.00000 -0.00289 -0.00289 2.09829 A84 3.14085 0.00003 0.00000 0.00170 0.00170 3.14255 A85 3.14167 0.00002 0.00000 0.00091 0.00091 3.14258 D1 0.00732 -0.00003 0.00000 -0.00084 -0.00084 0.00648 D2 -3.12159 -0.00014 0.00000 -0.00863 -0.00862 -3.13021 D3 -0.00706 0.00002 0.00000 0.00110 0.00110 -0.00596 D4 -3.14120 0.00001 0.00000 0.00064 0.00064 -3.14056 D5 -2.84751 -0.00036 0.00000 -0.02530 -0.02531 -2.87282 D6 -0.77262 -0.00046 0.00000 -0.02345 -0.02345 -0.79606 D7 1.35462 -0.00037 0.00000 -0.02492 -0.02492 1.32971 D8 3.00670 -0.00004 0.00000 0.00010 0.00009 3.00678 D9 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-0.00009 0.00000 -0.02398 -0.02398 -0.86750 D46 -2.93077 0.00012 0.00000 -0.02169 -0.02169 -2.95246 D47 1.25449 -0.00001 0.00000 -0.02307 -0.02307 1.23142 D48 -3.03950 -0.00010 0.00000 -0.04782 -0.04782 -3.08732 D49 0.09834 -0.00011 0.00000 -0.04861 -0.04861 0.04973 D50 1.19135 -0.00040 0.00000 -0.05075 -0.05075 1.14060 D51 -1.95399 -0.00041 0.00000 -0.05154 -0.05154 -2.00554 D52 -0.93140 -0.00010 0.00000 -0.04844 -0.04844 -0.97984 D53 2.20643 -0.00011 0.00000 -0.04923 -0.04923 2.15720 D54 1.11959 0.00017 0.00000 0.00778 0.00778 1.12737 D55 -0.97699 0.00008 0.00000 0.00620 0.00620 -0.97079 D56 -3.07430 0.00026 0.00000 0.00926 0.00926 -3.06504 D57 -1.05764 -0.00015 0.00000 -0.00080 -0.00080 -1.05843 D58 3.12897 -0.00024 0.00000 -0.00237 -0.00237 3.12659 D59 1.03165 -0.00007 0.00000 0.00069 0.00069 1.03234 D60 -3.12712 0.00003 0.00000 0.00347 0.00347 -3.12365 D61 1.05949 -0.00006 0.00000 0.00189 0.00189 1.06138 D62 -1.03782 0.00012 0.00000 0.00495 0.00495 -1.03287 D63 1.79260 -0.00010 0.00000 -0.00060 -0.00060 1.79200 D64 -1.33480 -0.00022 0.00000 -0.00930 -0.00930 -1.34410 D65 -2.32525 0.00031 0.00000 0.00782 0.00782 -2.31743 D66 0.83053 0.00020 0.00000 -0.00088 -0.00088 0.82965 D67 -0.23540 -0.00008 0.00000 0.00057 0.00058 -0.23482 D68 2.92038 -0.00019 0.00000 -0.00812 -0.00813 2.91225 D69 0.00340 -0.00009 0.00000 -0.00437 -0.00437 -0.00097 D70 3.13311 -0.00002 0.00000 -0.00121 -0.00121 3.13190 D71 -3.13460 -0.00008 0.00000 -0.00362 -0.00362 -3.13822 D72 -0.00489 -0.00001 0.00000 -0.00046 -0.00046 -0.00535 D73 -3.13650 0.00003 0.00000 0.00149 0.00149 -3.13501 D74 0.01285 -0.00006 0.00000 -0.00286 -0.00287 0.00999 D75 0.00158 0.00002 0.00000 0.00074 0.00074 0.00232 D76 -3.13226 -0.00008 0.00000 -0.00360 -0.00361 -3.13587 D77 3.13445 0.00008 0.00000 0.00349 0.00349 3.13794 D78 -0.00463 0.00005 0.00000 0.00227 0.00227 -0.00236 D79 0.00453 0.00001 0.00000 0.00039 0.00039 0.00493 D80 -3.13454 -0.00002 0.00000 -0.00084 -0.00083 -3.13537 D81 0.00182 -0.00002 0.00000 -0.00097 -0.00097 0.00085 D82 -3.14084 -0.00002 0.00000 -0.00083 -0.00083 3.14151 D83 3.13544 0.00008 0.00000 0.00353 0.00352 3.13896 D84 -0.00722 0.00008 0.00000 0.00366 0.00366 -0.00357 D85 0.00583 -0.00001 0.00000 -0.00121 -0.00121 0.00462 D86 3.13919 -0.00000 0.00000 -0.00071 -0.00071 3.13848 D87 -3.13707 0.00004 0.00000 0.00191 0.00191 -3.13516 D88 -0.00370 0.00005 0.00000 0.00241 0.00241 -0.00129 D89 -3.08497 -0.00003 0.00000 -0.00271 -0.00271 -3.08768 D90 0.05736 -0.00005 0.00000 -0.00423 -0.00423 0.05314 D91 0.05798 -0.00008 0.00000 -0.00595 -0.00595 0.05202 D92 -3.08288 -0.00010 0.00000 -0.00747 -0.00747 -3.09035 D93 3.14042 0.00002 0.00000 0.00107 0.00107 3.14149 D94 -0.00078 -0.00001 0.00000 -0.00061 -0.00061 -0.00139 D95 -0.00370 0.00005 0.00000 0.00230 0.00230 -0.00140 D96 3.13828 0.00001 0.00000 0.00062 0.00063 3.13890 D97 3.13974 -0.00002 0.00000 -0.00080 -0.00079 3.13894 D98 -0.00224 0.00002 0.00000 0.00089 0.00089 -0.00135 D99 -0.00081 -0.00002 0.00000 -0.00093 -0.00093 -0.00174 D100 3.14039 0.00002 0.00000 0.00076 0.00076 3.14115 D101 -3.13976 -0.00002 0.00000 -0.00108 -0.00108 -3.14084 D102 0.00718 -0.00004 0.00000 -0.00184 -0.00184 0.00534 D103 0.00110 0.00001 0.00000 0.00042 0.00042 0.00152 D104 -3.13514 -0.00001 0.00000 -0.00034 -0.00034 -3.13548 D105 3.14024 0.00003 0.00000 0.00131 0.00131 3.14155 D106 0.00098 -0.00001 0.00000 -0.00025 -0.00025 0.00073 D107 -0.00064 -0.00000 0.00000 -0.00016 -0.00016 -0.00079 D108 -3.13990 -0.00003 0.00000 -0.00172 -0.00172 3.14157 D109 -0.00087 -0.00001 0.00000 -0.00038 -0.00038 -0.00125 D110 -3.14016 -0.00001 0.00000 -0.00025 -0.00025 -3.14041 D111 3.13543 0.00001 0.00000 0.00038 0.00038 3.13581 D112 -0.00386 0.00001 0.00000 0.00051 0.00051 -0.00335 D113 -0.00005 -0.00000 0.00000 -0.00014 -0.00014 -0.00020 D114 -3.14095 -0.00001 0.00000 -0.00056 -0.00056 -3.14152 D115 3.13916 0.00003 0.00000 0.00146 0.00146 3.14062 D116 -0.00174 0.00002 0.00000 0.00104 0.00104 -0.00070 D117 0.00016 0.00000 0.00000 0.00008 0.00008 0.00023 D118 -3.14064 0.00001 0.00000 0.00056 0.00056 -3.14008 D119 3.13947 -0.00000 0.00000 -0.00006 -0.00006 3.13941 D120 -0.00133 0.00001 0.00000 0.00042 0.00042 -0.00091 D121 0.00030 0.00000 0.00000 0.00019 0.00018 0.00049 D122 3.14110 -0.00001 0.00000 -0.00030 -0.00030 3.14080 D123 3.14121 0.00001 0.00000 0.00060 0.00060 -3.14138 D124 -0.00118 0.00000 0.00000 0.00012 0.00012 -0.00106 Item Value Threshold Converged? Maximum Force 0.003001 0.000002 NO RMS Force 0.000526 0.000001 NO Maximum Displacement 0.303902 0.000006 NO RMS Displacement 0.060724 0.000004 NO Predicted change in Energy=-2.063752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.768693 -1.449488 2.615948 2 9 0 -3.563776 -1.116935 1.705978 3 9 0 -6.930478 -1.039924 -1.554932 4 8 0 -0.808260 0.392710 -1.177213 5 7 0 -2.248650 2.013555 0.857390 6 7 0 1.592814 -1.021521 0.215537 7 7 0 -1.985893 2.799851 -0.222578 8 7 0 -3.901624 3.456890 0.795702 9 7 0 8.767529 0.607014 -1.767209 10 6 0 -1.527763 -0.146042 -0.089649 11 6 0 -0.848915 -1.500464 0.282705 12 6 0 -1.442788 0.835869 1.102082 13 6 0 -2.985658 -0.396710 -0.479169 14 6 0 -0.775340 -2.426063 -0.927081 15 6 0 0.513776 -1.306802 0.882320 16 6 0 -3.938043 -0.867133 0.424362 17 6 0 -3.433661 -0.155123 -1.780119 18 6 0 2.688041 -0.892340 1.041754 19 6 0 -5.265131 -1.090977 0.098194 20 6 0 -4.754312 -0.366339 -2.161199 21 6 0 -3.396354 2.413472 1.436501 22 6 0 2.424423 -1.087644 2.378486 23 6 0 -5.649857 -0.831903 -1.209792 24 6 0 3.992009 -0.573064 0.457423 25 6 0 -3.008990 3.646128 -0.206795 26 6 0 5.150592 -0.493597 1.246887 27 6 0 4.100797 -0.339557 -0.923245 28 6 0 6.376671 -0.190203 0.682922 29 6 0 5.322514 -0.035992 -1.498926 30 6 0 6.473432 0.041812 -0.699362 31 6 0 7.733143 0.352585 -1.285015 32 1 0 -1.487459 -1.955588 1.048629 33 1 0 -0.400219 1.142170 1.228196 34 1 0 -1.791702 0.385319 2.031911 35 1 0 -0.128092 -1.995411 -1.692215 36 1 0 -1.768301 -2.581209 -1.356860 37 1 0 -0.370105 -3.398489 -0.639113 38 1 0 -1.063235 1.329847 -1.250312 39 1 0 -2.710233 0.206239 -2.503263 40 1 0 -5.969123 -1.452026 0.837491 41 1 0 -5.091465 -0.175574 -3.173440 42 1 0 -3.806581 1.923360 2.308943 43 1 0 3.104663 -1.044924 3.217373 44 1 0 -3.100572 4.430304 -0.945376 45 1 0 5.095387 -0.675217 2.315864 46 1 0 3.206945 -0.400618 -1.534087 47 1 0 7.265885 -0.132372 1.301750 48 1 0 5.396865 0.142942 -2.566620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439474 0.000000 3 F 8.765913 4.687659 0.000000 4 O 4.502060 4.264350 6.298942 0.000000 5 N 4.918288 3.499946 6.087901 2.973461 0.000000 6 N 2.573772 5.368514 8.705252 3.115279 4.937663 7 N 5.805330 4.642224 6.400622 2.844727 1.361481 8 N 7.014108 4.675748 5.909380 4.780219 2.195300 9 N 9.350007 12.926566 15.785591 9.596341 11.411533 10 C 3.780600 2.883099 5.668811 1.410933 2.465852 11 C 2.839591 3.089218 6.369805 2.391050 3.825944 12 C 3.522115 2.945628 6.379112 2.407114 1.447838 13 C 4.978277 2.372301 4.139154 2.418989 2.852884 14 C 3.986326 4.052431 6.340450 2.830040 5.006515 15 C 1.758070 4.164240 7.837624 2.979563 4.319305 16 C 5.224515 1.358314 3.591953 3.734673 3.367480 17 C 6.217763 3.618685 3.614044 2.748881 3.614397 18 C 2.544090 6.291014 9.963958 4.335815 5.731417 19 C 6.547874 2.340994 2.347086 4.867411 4.394730 20 C 7.382271 4.115316 2.357324 4.137113 4.588476 21 C 5.801825 3.544632 5.776214 4.196809 1.346301 22 C 1.711362 6.025916 10.148312 5.028388 5.811092 23 C 7.497699 3.596483 1.342529 4.994177 4.892656 24 C 3.977073 7.677537 11.116126 5.162106 6.767304 25 C 6.942915 5.162679 6.257366 4.045943 2.091865 26 C 4.689252 8.748687 12.413739 6.493822 7.822168 27 C 4.986055 8.140197 11.071521 4.969865 7.001663 28 C 6.063976 10.035835 13.520734 7.444671 8.904109 29 C 6.298210 9.508207 12.294179 6.154160 8.189958 30 C 6.764562 10.386236 13.474679 7.305786 9.076672 31 C 8.183431 11.778197 14.732065 8.542178 10.343352 32 H 2.793358 2.333783 6.102740 3.306083 4.045996 33 H 3.163685 3.916622 7.426414 2.552289 2.076899 34 H 3.203630 2.345899 6.426801 3.356440 2.058993 35 H 4.434245 4.911554 6.870535 2.535938 5.202794 36 H 4.847715 3.840417 5.390998 3.130199 5.123036 37 H 3.961173 4.572141 7.031361 3.854183 5.921037 38 H 5.101827 4.580295 6.335073 0.973952 2.512981 39 H 6.407080 4.494111 4.501414 2.326087 3.843623 40 H 6.968579 2.579196 2.611076 5.839228 5.084542 41 H 8.335546 5.198914 2.597814 4.759592 5.396432 42 H 5.692407 3.109005 5.785267 4.846246 2.131265 43 H 2.445841 6.837952 11.112110 6.057239 6.601650 44 H 7.888359 6.165719 6.705456 4.648722 3.133115 45 H 4.405658 8.691846 12.638730 6.942269 7.955597 46 H 4.926255 7.540146 10.157583 4.108357 6.427357 47 H 6.758358 10.881835 14.509342 8.462434 9.763649 48 H 7.128451 10.006771 12.425219 6.363679 8.583527 6 7 8 9 10 6 N 0.000000 7 N 5.253758 0.000000 8 N 7.112075 2.266852 0.000000 9 N 7.619707 11.082893 13.236229 0.000000 10 C 3.255396 2.984265 4.404565 10.458218 0.000000 11 C 2.489165 4.476688 5.844446 10.055825 1.560109 12 C 3.667525 2.430414 3.606868 10.608288 1.546478 13 C 4.672838 3.359073 4.161073 11.866082 1.529712 14 C 2.981018 5.410354 6.881189 10.048468 2.542818 15 C 1.300118 4.932924 6.495847 8.877338 2.541647 16 C 5.536951 4.204306 4.340091 12.977198 2.567807 17 C 5.477111 3.640582 4.460995 12.224977 2.547591 18 C 1.377985 6.089045 7.899369 6.862835 4.428322 19 C 6.859301 5.098513 4.798829 14.257575 3.859548 20 C 6.809123 4.631106 4.907893 13.562552 3.840634 21 C 6.179136 2.211613 1.324629 12.707757 3.517369 22 C 2.318253 6.428767 7.948388 7.764898 4.753744 23 C 7.384024 5.252510 5.046987 14.499732 4.326291 24 C 2.452704 6.897410 8.869295 5.398811 5.563229 25 C 6.568251 1.327841 1.355584 12.262035 4.072876 26 C 3.741680 7.995971 9.886988 4.835117 6.819644 27 C 2.837583 6.884375 9.022557 4.835976 5.693243 28 C 4.877994 8.927084 10.906758 3.514953 7.942222 29 C 4.221530 7.942537 10.126711 3.514763 6.994603 30 C 5.078203 8.910347 11.024508 2.592804 8.026590 31 C 6.468652 10.078569 12.220225 1.169273 9.351037 32 H 3.324847 4.947585 5.931870 10.938951 2.138167 33 H 3.111144 2.714224 4.219576 9.659526 2.160454 34 H 4.090644 3.309138 3.926134 11.224074 2.202959 35 H 2.747636 5.348439 7.082151 9.268782 2.819124 36 H 4.025190 5.503612 6.755977 11.015301 2.755670 37 H 3.198978 6.419010 7.843886 10.040569 3.495782 38 H 3.838261 2.017039 4.094745 9.870846 1.934212 39 H 5.235980 3.528883 4.782187 11.508319 2.710695 40 H 7.599675 5.921851 5.326702 15.106059 4.721321 41 H 7.541909 5.215872 5.510409 13.952120 4.712814 42 H 6.496779 3.239095 2.156535 13.283675 3.902395 43 H 3.361139 7.247711 8.672882 7.722889 5.762270 44 H 7.286837 2.103171 2.149551 12.495791 4.914158 45 H 4.098696 8.286392 10.016556 5.639169 7.066302 46 H 2.460106 6.239281 8.416653 5.655949 4.956679 47 H 5.844157 9.824302 11.741045 3.495731 8.903056 48 H 4.854603 8.188945 10.428296 3.495111 7.359984 11 12 13 14 15 11 C 0.000000 12 C 2.546078 0.000000 13 C 2.522775 2.529833 0.000000 14 C 1.525034 3.899126 3.033876 0.000000 15 C 1.501323 2.909893 3.863671 2.487669 0.000000 16 C 3.156562 3.096097 1.394526 3.776156 4.496858 17 C 3.570168 3.640429 1.396976 3.598821 4.898695 18 C 3.668246 4.478179 5.894889 4.268913 2.219149 19 C 4.438996 4.396685 2.451806 4.794984 5.835855 20 C 4.744579 4.802135 2.440960 4.647336 6.156316 21 C 4.810362 2.533197 3.425725 5.989769 5.425557 22 C 3.908640 4.503824 6.157318 4.791307 2.436620 23 C 5.071841 5.081895 2.796634 5.136360 6.526319 24 C 4.932053 5.651344 7.042452 5.298874 3.580085 25 C 5.602940 3.473285 4.052071 6.509954 6.174753 26 C 6.159343 6.727637 8.317885 6.601305 4.721681 27 C 5.225100 6.017882 7.100585 5.303794 4.130659 28 C 7.354322 7.897624 9.436435 7.664362 5.971607 29 C 6.588280 7.300322 8.378290 6.574441 5.514458 30 C 7.547174 8.157344 9.471809 7.660741 6.311733 31 C 8.918703 9.493656 10.775135 8.957861 7.718171 32 H 1.096137 2.792326 2.647426 2.152183 2.110338 33 H 2.842322 1.093926 3.459443 4.185477 2.636756 34 H 2.739479 1.090559 2.888360 4.206245 3.082218 35 H 2.159831 4.189591 3.491849 1.090789 2.741242 36 H 2.168284 4.222413 2.650346 1.093047 3.441790 37 H 2.163679 4.702361 3.984642 1.092133 2.733343 38 H 3.225947 2.433482 2.696548 3.780770 3.739920 39 H 3.760180 3.873159 2.129874 3.627281 4.913827 40 H 5.150404 5.078601 3.427587 5.571162 6.484681 41 H 5.630231 5.711038 3.426722 5.360948 7.010535 42 H 4.957418 2.868217 3.718899 6.211099 5.579846 43 H 4.944752 5.356412 7.153783 5.842814 3.497678 44 H 6.461591 4.456490 4.850838 7.239945 7.022704 45 H 6.336363 6.819411 8.555294 6.931636 4.842014 46 H 4.578252 5.486192 6.281815 4.508822 3.730060 47 H 8.292171 8.764607 10.408442 8.653901 6.866307 48 H 7.058980 7.792328 8.655366 6.883603 6.151544 16 17 18 19 20 16 C 0.000000 17 C 2.370885 0.000000 18 C 6.654833 6.780980 0.000000 19 C 1.384794 2.785348 8.011411 0.000000 20 C 2.757211 1.390666 8.119372 2.427116 0.000000 21 C 3.475661 4.116518 6.935710 4.191009 4.744981 22 C 6.659445 7.244360 1.376405 8.020536 8.524275 23 C 2.366856 2.386384 8.636762 1.387790 1.387056 24 C 7.935572 7.766714 1.464142 9.278573 9.132253 25 C 4.650916 4.135844 7.390043 5.255792 4.792258 26 C 9.133420 9.108608 2.503045 10.495887 10.475608 27 C 8.168068 7.585269 2.482472 9.451380 8.941264 28 C 10.340137 10.114862 3.771969 11.691231 11.489945 29 C 9.494617 8.761500 3.758835 10.759276 10.103968 30 C 10.511315 9.967814 4.270048 11.820033 11.329863 31 C 11.858595 11.189299 5.693571 13.151132 12.538783 32 H 2.753145 3.877009 4.308752 3.990199 4.847787 33 H 4.147246 4.464829 3.702883 5.470944 5.720290 34 H 2.959667 4.185651 4.762450 4.240686 5.188854 35 H 4.502070 3.784333 4.077004 5.514775 4.927041 36 H 3.289162 2.972956 5.335223 4.070110 3.803797 37 H 4.502102 4.605073 4.296319 5.461640 5.543640 38 H 3.986951 2.846884 4.925826 5.033367 4.163029 39 H 3.351213 1.084835 6.550983 3.870123 2.150142 40 H 2.153616 3.868127 8.677642 1.082830 3.412715 41 H 3.840939 2.165658 8.877068 3.401721 1.083834 42 H 3.369833 4.602128 7.191248 4.012606 5.111074 43 H 7.578406 8.277461 2.220400 8.932237 9.547408 44 H 5.535375 4.672674 8.110936 6.021536 5.217362 45 H 9.231331 9.475876 2.732364 10.603360 10.823865 46 H 7.423208 6.649695 2.673202 8.655461 7.985991 47 H 11.262224 11.134573 4.647774 12.625127 12.511270 48 H 9.854275 8.870491 4.629244 11.059021 10.172027 21 22 23 24 25 21 C 0.000000 22 C 6.857594 0.000000 23 C 4.755377 8.839409 0.000000 24 C 8.029066 2.532312 9.788370 0.000000 25 C 2.090434 7.655995 5.294615 8.201021 0.000000 26 C 9.029800 3.010881 11.081490 1.404237 9.264410 27 C 8.327955 3.777736 9.767281 1.404494 8.182179 28 C 10.141944 4.393245 12.191454 2.425706 10.178392 29 C 9.520256 4.953709 11.005000 2.426107 9.200086 30 C 10.373011 5.209923 12.165445 2.806009 10.156281 31 C 11.641289 6.608934 13.435527 4.229539 11.287312 32 H 4.783619 4.221927 4.867104 5.682030 5.938887 33 H 3.261353 3.778074 6.115509 4.777843 3.890333 34 H 2.653832 4.479448 5.184171 6.070323 4.138414 35 H 6.317330 4.889784 5.663601 4.859964 6.506383 36 H 5.949812 5.810550 4.260068 6.364388 6.453037 37 H 6.873518 4.717553 5.898205 5.311635 7.535068 38 H 3.719765 5.583566 5.070691 5.665062 3.200007 39 H 4.567754 7.202104 3.375233 7.368380 4.146789 40 H 4.681883 8.541608 2.162834 10.007057 5.986994 41 H 5.552308 9.388522 2.144407 9.790336 5.267172 42 H 1.081504 6.920722 4.834319 8.395133 3.151669 43 H 7.575964 1.080871 9.812584 2.937237 8.432536 44 H 3.135034 8.486542 5.853170 8.792397 1.081120 45 H 9.078707 2.703343 11.309954 2.163719 9.524639 46 H 7.768337 4.048775 8.873225 2.147598 7.534966 47 H 10.962792 5.050906 13.176251 3.409598 11.051055 48 H 9.924766 5.899477 11.172349 3.410443 9.407416 26 27 28 29 30 26 C 0.000000 27 C 2.415631 0.000000 28 C 1.383249 2.789567 0.000000 29 C 2.788988 1.384252 2.428063 0.000000 30 C 2.413391 2.413496 1.404957 1.403555 0.000000 31 C 3.714314 3.715357 2.451002 2.451098 1.423531 32 H 6.800032 6.142349 8.068139 7.520015 8.391714 33 H 5.786846 5.204167 6.928115 6.447863 7.223112 34 H 7.041605 6.631737 8.298996 7.953389 8.711504 35 H 6.225614 4.606156 7.156256 5.795325 6.979696 36 H 7.681712 6.297566 8.730303 7.535116 8.674025 37 H 6.517169 5.424644 7.586823 6.667202 7.659850 38 H 6.940649 5.437013 7.835825 6.534916 7.665764 39 H 8.737617 7.013164 9.637467 8.098913 9.360598 40 H 11.168449 10.283048 12.411073 11.617447 12.625793 41 H 11.159757 9.465091 12.099170 10.548671 11.828574 42 H 9.338125 8.837107 10.526620 10.083616 10.875146 43 H 2.893544 4.316775 4.226113 5.308511 5.279244 44 H 9.855584 8.637812 10.668580 9.550006 10.534750 45 H 1.085699 3.404952 2.131532 3.874637 3.391862 46 H 3.394146 1.084356 3.873832 2.147050 3.400360 47 H 2.146616 3.874443 1.084893 3.410244 2.159345 48 H 3.874103 2.147855 3.410356 1.085134 2.157748 31 32 33 34 35 31 C 0.000000 32 H 9.787393 0.000000 33 H 8.549342 3.287923 0.000000 34 H 10.085918 2.557196 1.776234 0.000000 35 H 8.214495 3.059688 4.295029 4.722774 0.000000 36 H 9.944332 2.501330 4.734735 4.503843 1.773670 37 H 8.952675 2.485743 4.909719 4.844844 1.770938 38 H 8.850566 4.032268 2.572512 3.492247 3.482401 39 H 10.515210 4.334122 4.487306 4.630720 3.488913 40 H 13.982623 4.514806 6.155908 4.717343 6.388453 41 H 12.973654 5.829509 6.566479 6.188595 5.490073 42 H 12.188072 4.691797 3.658083 2.549912 6.700546 43 H 6.606615 5.159491 4.585238 5.236918 5.954678 44 H 11.580697 6.881702 4.777882 5.190307 7.119216 45 H 4.580443 6.824887 5.889617 6.974049 6.715083 46 H 4.595196 5.579049 4.798128 6.190357 3.700114 47 H 2.672988 8.944787 7.771680 9.101705 8.191803 48 H 2.672949 8.054053 7.000376 8.537021 5.988513 36 37 38 39 40 36 H 0.000000 37 H 1.771457 0.000000 38 H 3.975529 4.817796 0.000000 39 H 3.157743 4.684583 2.354778 0.000000 40 H 4.872078 6.108853 6.013774 4.952862 0.000000 41 H 4.486698 6.253098 4.710770 2.503036 4.299671 42 H 6.154985 6.987308 4.532825 5.225687 4.270245 43 H 6.857810 5.699629 6.555237 8.252521 9.389525 44 H 7.148817 8.296943 3.722441 4.519082 6.782994 45 H 8.014481 6.783783 7.393681 9.215673 11.189835 46 H 5.435021 4.752210 4.616219 6.026655 9.535726 47 H 9.730443 8.528940 8.833196 10.682495 13.308736 48 H 7.760420 7.036687 6.698828 8.107592 11.971532 41 42 43 44 45 41 H 0.000000 42 H 6.009407 0.000000 43 H 10.429515 7.576362 0.000000 44 H 5.490177 4.168190 9.263453 0.000000 45 H 11.582489 9.273493 2.216390 10.191946 0.000000 46 H 8.461781 8.328223 4.796037 7.966754 4.296945 47 H 13.142804 11.306634 4.670988 11.546906 2.456454 48 H 10.510697 10.566192 6.334019 9.654861 4.959730 46 47 48 46 H 0.000000 47 H 4.958722 0.000000 48 H 2.481397 4.305034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890826 0.0608656 0.0595012 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.0245532116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-83752.chk" B after Tr= 0.008298 -0.006189 -0.009392 Rot= 1.000000 0.000694 0.000133 -0.000433 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40737675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2305 1844. Error on total polarization charges = 0.00901 SCF Done: E(RM06L) = -1795.28748327 A.U. after 11 cycles NFock= 11 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 0.000105892 0.000048619 -0.000424550 2 9 -0.000293845 0.000678805 -0.000381442 3 9 -0.000748104 -0.000163380 -0.000196115 4 8 0.000724035 -0.000927275 0.000211683 5 7 -0.000322706 0.000635629 -0.000375224 6 7 0.000654723 0.000196463 -0.000515318 7 7 0.000294967 -0.000268157 -0.000494537 8 7 -0.001116199 0.001005154 0.000301671 9 7 0.000164057 0.000060265 -0.000034135 10 6 -0.000330142 -0.000727040 0.000189028 11 6 -0.000147249 0.000479706 0.000005762 12 6 0.000678345 -0.000463019 -0.000532904 13 6 -0.000059699 0.000338732 -0.000148358 14 6 0.000147820 0.000270951 0.000137694 15 6 -0.000424955 0.000135704 0.000767697 16 6 0.000233177 -0.000151669 0.000936784 17 6 0.000254811 0.000445380 0.000508582 18 6 -0.000126163 -0.000104239 -0.000277301 19 6 -0.000367358 -0.000070682 -0.000240946 20 6 -0.000501567 -0.000015812 -0.000120253 21 6 0.000545504 -0.000101246 -0.001189062 22 6 -0.000168175 -0.000111821 0.000189011 23 6 0.001183224 0.000267393 0.000377003 24 6 -0.000287739 -0.000030494 -0.000272591 25 6 -0.000068956 -0.001128084 0.001439007 26 6 -0.000109507 0.000004670 0.000050661 27 6 -0.000177126 -0.000194659 0.000766463 28 6 0.000205496 0.000063992 -0.000222677 29 6 0.000247861 0.000087440 -0.000260586 30 6 0.000034073 -0.000007587 0.000241812 31 6 -0.000134582 -0.000051159 -0.000058911 32 1 0.000391912 0.000000439 -0.000376518 33 1 -0.000014661 0.000025062 0.000091460 34 1 -0.000465514 -0.000376420 0.000149314 35 1 0.000048710 -0.000045531 -0.000314569 36 1 0.000116300 -0.000045397 0.000026864 37 1 0.000091814 -0.000004435 -0.000055386 38 1 0.000238436 0.000336818 0.000272759 39 1 -0.000345880 -0.000310539 -0.000287111 40 1 0.000052063 -0.000024535 -0.000023752 41 1 0.000102870 0.000007844 0.000050029 42 1 -0.000072658 0.000312629 0.000003165 43 1 -0.000135097 0.000024752 0.000018280 44 1 -0.000024871 -0.000132802 0.000160622 45 1 0.000047822 0.000037687 -0.000069385 46 1 -0.000037172 0.000013752 -0.000110225 47 1 -0.000058111 -0.000008267 -0.000029760 48 1 -0.000025877 -0.000013640 0.000116266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439007 RMS 0.000386991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001569964 RMS 0.000332805 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= -5.53D-05 DEPred=-2.06D-04 R= 2.68D-01 Trust test= 2.68D-01 RLast= 2.07D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00227 0.00258 0.00438 0.00577 0.00760 Eigenvalues --- 0.01078 0.01228 0.01254 0.01395 0.01627 Eigenvalues --- 0.01674 0.01697 0.01758 0.01760 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02148 0.02160 0.02171 0.02173 0.02186 Eigenvalues --- 0.02200 0.02208 0.02215 0.02229 0.02236 Eigenvalues --- 0.02254 0.02258 0.02271 0.02324 0.02343 Eigenvalues --- 0.02448 0.02493 0.02522 0.03819 0.04455 Eigenvalues --- 0.04874 0.04949 0.05391 0.05628 0.05692 Eigenvalues --- 0.05771 0.06418 0.06997 0.09271 0.12576 Eigenvalues --- 0.14621 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 0.16019 0.16801 Eigenvalues --- 0.16889 0.17745 0.18294 0.21892 0.21982 Eigenvalues --- 0.22341 0.22523 0.23304 0.23626 0.23858 Eigenvalues --- 0.23885 0.24075 0.24569 0.24671 0.24744 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26298 0.27359 0.28578 0.29073 Eigenvalues --- 0.29477 0.29910 0.32357 0.33259 0.33985 Eigenvalues --- 0.34321 0.34446 0.34547 0.34713 0.34794 Eigenvalues --- 0.35208 0.35364 0.35377 0.35394 0.35429 Eigenvalues --- 0.35549 0.35662 0.35768 0.35896 0.35912 Eigenvalues --- 0.36488 0.38533 0.41385 0.41561 0.42241 Eigenvalues --- 0.42759 0.43034 0.43883 0.44990 0.45143 Eigenvalues --- 0.46655 0.46699 0.46852 0.47049 0.47178 Eigenvalues --- 0.47587 0.48001 0.48398 0.48548 0.50590 Eigenvalues --- 0.52499 0.52588 0.54359 0.55679 0.57589 Eigenvalues --- 0.60212 0.64279 1.22030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.54606705D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42227 0.57773 Iteration 1 RMS(Cart)= 0.04316537 RMS(Int)= 0.00048028 Iteration 2 RMS(Cart)= 0.00085822 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32227 -0.00044 0.00153 -0.00333 -0.00180 3.32047 R2 3.23401 -0.00030 0.00171 -0.00331 -0.00160 3.23240 R3 2.56684 -0.00057 0.00144 -0.00295 -0.00151 2.56533 R4 2.53701 0.00079 -0.00216 0.00431 0.00214 2.53916 R5 2.66628 -0.00011 -0.00272 0.00427 0.00155 2.66783 R6 1.84050 0.00024 0.00007 0.00015 0.00022 1.84072 R7 2.57283 -0.00064 -0.00138 0.00157 0.00019 2.57301 R8 2.73602 0.00073 -0.00069 0.00221 0.00151 2.73753 R9 2.54414 0.00015 0.00195 -0.00300 -0.00105 2.54309 R10 2.45687 0.00057 -0.00185 0.00351 0.00165 2.45852 R11 2.60401 -0.00019 -0.00167 0.00251 0.00084 2.60485 R12 2.50926 0.00027 0.00079 -0.00102 -0.00023 2.50902 R13 2.50319 -0.00024 -0.00293 0.00451 0.00159 2.50477 R14 2.56168 -0.00038 -0.00150 0.00202 0.00052 2.56220 R15 2.20961 0.00017 -0.00057 0.00101 0.00044 2.21004 R16 2.94818 -0.00068 -0.00105 0.00024 -0.00080 2.94737 R17 2.92242 -0.00071 -0.00081 -0.00014 -0.00095 2.92147 R18 2.89074 0.00018 -0.00007 0.00046 0.00040 2.89113 R19 2.88190 0.00007 -0.00033 0.00067 0.00034 2.88223 R20 2.83709 -0.00022 -0.00099 0.00121 0.00022 2.83731 R21 2.07140 -0.00049 0.00093 -0.00233 -0.00141 2.06999 R22 2.06722 0.00000 0.00038 -0.00062 -0.00023 2.06699 R23 2.06086 0.00043 0.00079 -0.00057 0.00022 2.06108 R24 2.63527 0.00031 -0.00032 0.00093 0.00061 2.63589 R25 2.63990 0.00004 -0.00062 0.00108 0.00046 2.64037 R26 2.06129 0.00023 -0.00013 0.00059 0.00046 2.06175 R27 2.06556 -0.00011 0.00015 -0.00042 -0.00028 2.06528 R28 2.06383 0.00003 0.00019 -0.00027 -0.00008 2.06375 R29 2.61688 0.00011 -0.00005 0.00022 0.00017 2.61705 R30 2.62798 0.00019 -0.00020 0.00056 0.00036 2.62833 R31 2.05004 -0.00014 0.00018 -0.00052 -0.00034 2.04970 R32 2.60103 0.00021 0.00023 -0.00015 0.00008 2.60111 R33 2.76683 -0.00017 -0.00021 0.00006 -0.00015 2.76668 R34 2.62254 -0.00029 0.00004 -0.00044 -0.00040 2.62214 R35 2.04625 -0.00004 -0.00006 0.00004 -0.00003 2.04623 R36 2.62116 -0.00022 -0.00008 -0.00016 -0.00024 2.62092 R37 2.04815 -0.00008 -0.00010 0.00003 -0.00007 2.04808 R38 2.04375 -0.00012 0.00033 -0.00073 -0.00039 2.04335 R39 2.04255 -0.00007 -0.00008 0.00001 -0.00006 2.04249 R40 2.65362 0.00009 -0.00113 0.00195 0.00082 2.65445 R41 2.65411 -0.00048 -0.00149 0.00180 0.00031 2.65442 R42 2.04302 -0.00020 -0.00026 0.00010 -0.00016 2.04286 R43 2.61396 0.00022 0.00041 -0.00040 0.00001 2.61397 R44 2.05167 -0.00008 0.00072 -0.00130 -0.00058 2.05110 R45 2.61586 0.00029 0.00057 -0.00059 -0.00002 2.61584 R46 2.04914 0.00009 0.00052 -0.00069 -0.00017 2.04896 R47 2.65498 -0.00019 -0.00111 0.00157 0.00046 2.65544 R48 2.05015 -0.00006 0.00026 -0.00052 -0.00026 2.04989 R49 2.65233 -0.00003 -0.00074 0.00117 0.00043 2.65276 R50 2.05061 -0.00012 0.00014 -0.00042 -0.00028 2.05033 R51 2.69008 0.00007 0.00161 -0.00251 -0.00091 2.68917 A1 1.55709 0.00003 -0.00152 0.00245 0.00093 1.55802 A2 1.86686 -0.00006 -0.00024 0.00020 -0.00005 1.86682 A3 2.09025 0.00053 -0.00051 0.00205 0.00154 2.09179 A4 1.91153 -0.00013 -0.00083 0.00093 0.00011 1.91164 A5 2.26975 -0.00040 0.00084 -0.00233 -0.00149 2.26826 A6 1.95273 -0.00034 0.00095 -0.00223 -0.00128 1.95145 A7 1.78232 -0.00070 -0.00264 0.00256 -0.00008 1.78224 A8 1.78907 -0.00131 -0.00349 0.00238 -0.00110 1.78797 A9 1.86876 -0.00129 -0.00271 -0.00034 -0.00306 1.86570 A10 1.90025 0.00056 -0.00088 0.00211 0.00124 1.90150 A11 1.93083 0.00079 0.00216 0.00124 0.00340 1.93423 A12 1.92132 0.00037 0.00077 -0.00143 -0.00066 1.92066 A13 1.91051 0.00116 0.00054 0.00401 0.00455 1.91505 A14 1.93118 -0.00157 0.00004 -0.00543 -0.00539 1.92579 A15 1.93754 0.00012 -0.00184 0.00313 0.00129 1.93883 A16 1.95874 -0.00029 -0.00210 0.00167 -0.00042 1.95832 A17 1.84809 0.00018 0.00112 0.00015 0.00126 1.84936 A18 1.92979 0.00003 -0.00125 0.00128 0.00004 1.92983 A19 1.90753 -0.00000 0.00364 -0.00485 -0.00121 1.90633 A20 1.87888 -0.00002 0.00079 -0.00183 -0.00104 1.87784 A21 1.93440 -0.00002 0.00031 -0.00080 -0.00050 1.93390 A22 1.89884 0.00022 0.00211 -0.00077 0.00134 1.90018 A23 1.87766 -0.00018 -0.00035 -0.00206 -0.00241 1.87525 A24 1.89546 0.00011 -0.00231 0.00559 0.00328 1.89874 A25 1.95750 -0.00023 -0.00043 -0.00178 -0.00221 1.95529 A26 1.89896 0.00011 0.00081 -0.00025 0.00056 1.89952 A27 2.14263 -0.00085 0.00107 -0.00375 -0.00270 2.13994 A28 2.11114 0.00096 -0.00087 0.00355 0.00267 2.11381 A29 2.02940 -0.00011 -0.00020 0.00016 -0.00005 2.02935 A30 1.92352 0.00029 -0.00285 0.00572 0.00287 1.92639 A31 1.93289 0.00002 0.00014 -0.00018 -0.00004 1.93285 A32 1.92745 -0.00000 0.00090 -0.00150 -0.00060 1.92685 A33 1.89576 -0.00015 0.00068 -0.00157 -0.00089 1.89488 A34 1.89264 -0.00014 0.00032 -0.00099 -0.00067 1.89198 A35 1.89059 -0.00003 0.00087 -0.00163 -0.00076 1.88983 A36 1.98581 0.00019 0.00056 -0.00041 0.00015 1.98596 A37 2.11178 -0.00028 0.00035 -0.00125 -0.00090 2.11088 A38 2.18559 0.00009 -0.00094 0.00170 0.00076 2.18635 A39 2.07737 -0.00001 0.00026 -0.00049 -0.00024 2.07714 A40 2.04493 -0.00001 -0.00029 0.00039 0.00010 2.04502 A41 2.16085 0.00002 0.00002 0.00006 0.00007 2.16093 A42 2.13350 -0.00004 -0.00011 0.00013 0.00002 2.13352 A43 2.05389 0.00047 -0.00204 0.00494 0.00291 2.05679 A44 2.09579 -0.00043 0.00213 -0.00508 -0.00294 2.09285 A45 2.00069 0.00010 -0.00052 0.00106 0.00053 2.00122 A46 2.08175 -0.00016 -0.00243 0.00358 0.00115 2.08290 A47 2.20075 0.00006 0.00295 -0.00464 -0.00169 2.19906 A48 2.04596 -0.00005 0.00071 -0.00132 -0.00061 2.04535 A49 2.11313 0.00000 0.00035 -0.00057 -0.00022 2.11291 A50 2.12409 0.00005 -0.00107 0.00189 0.00083 2.12492 A51 2.06708 0.00001 0.00100 -0.00164 -0.00064 2.06644 A52 2.12305 -0.00009 0.00059 -0.00126 -0.00067 2.12238 A53 2.09306 0.00008 -0.00159 0.00290 0.00131 2.09437 A54 1.92951 0.00089 0.00273 -0.00225 0.00048 1.92999 A55 2.13618 -0.00018 -0.00079 0.00112 0.00032 2.13651 A56 2.21746 -0.00071 -0.00194 0.00109 -0.00086 2.21660 A57 1.92843 0.00003 0.00053 -0.00087 -0.00034 1.92809 A58 2.10546 -0.00013 0.00042 -0.00108 -0.00065 2.10481 A59 2.24927 0.00009 -0.00096 0.00195 0.00100 2.25027 A60 2.06896 -0.00011 0.00048 -0.00099 -0.00051 2.06844 A61 2.08466 -0.00006 0.00095 -0.00164 -0.00069 2.08396 A62 2.12957 0.00018 -0.00143 0.00263 0.00121 2.13078 A63 2.12089 0.00026 0.00247 -0.00340 -0.00093 2.11997 A64 2.09158 -0.00014 -0.00220 0.00327 0.00107 2.09265 A65 2.07071 -0.00012 -0.00027 0.00013 -0.00014 2.07057 A66 2.01217 0.00126 0.00416 -0.00361 0.00055 2.01272 A67 2.11698 -0.00058 -0.00158 0.00117 -0.00041 2.11657 A68 2.15399 -0.00068 -0.00257 0.00244 -0.00013 2.15386 A69 2.11124 0.00006 0.00027 -0.00027 -0.00001 2.11123 A70 2.09685 0.00002 -0.00102 0.00175 0.00073 2.09758 A71 2.07509 -0.00008 0.00075 -0.00147 -0.00072 2.07437 A72 2.11023 0.00012 -0.00087 0.00169 0.00082 2.11104 A73 2.07208 0.00001 -0.00229 0.00385 0.00155 2.07364 A74 2.10088 -0.00013 0.00316 -0.00553 -0.00237 2.09851 A75 2.09255 0.00002 0.00114 -0.00179 -0.00065 2.09190 A76 2.10091 -0.00002 0.00131 -0.00219 -0.00088 2.10003 A77 2.08972 0.00000 -0.00245 0.00398 0.00153 2.09125 A78 2.09320 0.00002 0.00220 -0.00354 -0.00134 2.09186 A79 2.10114 -0.00003 0.00030 -0.00057 -0.00027 2.10087 A80 2.08885 0.00001 -0.00251 0.00412 0.00161 2.09046 A81 2.08846 -0.00010 -0.00247 0.00380 0.00132 2.08978 A82 2.09644 0.00010 0.00080 -0.00107 -0.00026 2.09617 A83 2.09829 -0.00001 0.00167 -0.00273 -0.00106 2.09723 A84 3.14255 -0.00008 -0.00098 -0.00103 -0.00201 3.14053 A85 3.14258 -0.00004 -0.00053 -0.00050 -0.00103 3.14156 D1 0.00648 0.00003 0.00048 0.00031 0.00079 0.00728 D2 -3.13021 0.00001 0.00498 -0.00794 -0.00296 -3.13317 D3 -0.00596 -0.00003 -0.00064 -0.00019 -0.00082 -0.00678 D4 -3.14056 -0.00005 -0.00037 -0.00086 -0.00122 3.14140 D5 -2.87282 0.00060 0.01462 -0.01188 0.00274 -2.87008 D6 -0.79606 0.00062 0.01355 -0.01263 0.00091 -0.79515 D7 1.32971 -0.00047 0.01440 -0.01722 -0.00282 1.32689 D8 3.00678 0.00004 -0.00005 0.00245 0.00241 3.00919 D9 0.01263 0.00013 0.00298 -0.00142 0.00157 0.01420 D10 -1.04028 -0.00010 0.00468 -0.00480 -0.00012 -1.04040 D11 1.04265 0.00016 0.00335 0.00110 0.00445 1.04710 D12 3.09706 0.00031 0.00525 -0.00074 0.00451 3.10157 D13 1.91943 -0.00015 0.00073 0.00042 0.00115 1.92059 D14 -2.28082 0.00011 -0.00059 0.00632 0.00573 -2.27510 D15 -0.22640 0.00026 0.00131 0.00447 0.00578 -0.22063 D16 -0.01895 -0.00018 -0.00341 0.00117 -0.00223 -0.02119 D17 3.13026 0.00007 -0.00386 0.00736 0.00351 3.13377 D18 -2.99317 -0.00019 0.00021 -0.00376 -0.00354 -2.99672 D19 0.15604 0.00006 -0.00023 0.00243 0.00220 0.15824 D20 -0.00502 -0.00001 -0.00018 -0.00033 -0.00051 -0.00553 D21 3.13143 0.00001 -0.00489 0.00831 0.00342 3.13485 D22 0.00027 -0.00001 -0.00033 0.00019 -0.00015 0.00013 D23 3.14019 0.00003 0.00133 -0.00112 0.00021 3.14040 D24 -0.00269 -0.00006 -0.00181 0.00135 -0.00046 -0.00315 D25 3.12937 -0.00004 -0.00165 0.00167 0.00002 3.12938 D26 0.01596 0.00012 0.00209 -0.00030 0.00179 0.01776 D27 -3.13369 -0.00014 0.00256 -0.00685 -0.00427 -3.13796 D28 -0.00816 -0.00003 -0.00011 -0.00069 -0.00081 -0.00897 D29 -3.13999 -0.00005 -0.00028 -0.00101 -0.00129 -3.14128 D30 -0.96300 -0.00001 0.02831 -0.01463 0.01368 -0.94932 D31 1.20646 -0.00011 0.02375 -0.00935 0.01440 1.22086 D32 -3.03142 -0.00018 0.02427 -0.01058 0.01369 -3.01773 D33 -3.02609 -0.00013 0.03051 -0.01618 0.01432 -3.01176 D34 -0.85662 -0.00023 0.02595 -0.01090 0.01504 -0.84158 D35 1.18868 -0.00030 0.02647 -0.01213 0.01433 1.20301 D36 1.13072 0.00083 0.02961 -0.01111 0.01851 1.14922 D37 -2.98301 0.00073 0.02506 -0.00583 0.01923 -2.96378 D38 -0.93770 0.00066 0.02557 -0.00706 0.01851 -0.91919 D39 1.25805 0.00084 0.01600 0.01313 0.02913 1.28718 D40 -0.82691 0.00051 0.01467 0.01105 0.02572 -0.80119 D41 -2.92621 0.00045 0.01547 0.00875 0.02422 -2.90199 D42 -2.98155 -0.00018 0.01265 0.01314 0.02578 -2.95577 D43 1.21667 -0.00051 0.01132 0.01106 0.02238 1.23905 D44 -0.88263 -0.00057 0.01212 0.00876 0.02088 -0.86175 D45 -0.86750 0.00049 0.01385 0.01366 0.02752 -0.83998 D46 -2.95246 0.00016 0.01253 0.01158 0.02411 -2.92835 D47 1.23142 0.00010 0.01333 0.00928 0.02261 1.25403 D48 -3.08732 0.00035 0.02763 0.02121 0.04884 -3.03847 D49 0.04973 0.00010 0.02808 0.01069 0.03879 0.08851 D50 1.14060 0.00074 0.02932 0.01844 0.04775 1.18835 D51 -2.00554 0.00050 0.02978 0.00792 0.03769 -1.96784 D52 -0.97984 0.00053 0.02799 0.02109 0.04907 -0.93077 D53 2.15720 0.00029 0.02844 0.01057 0.03902 2.19622 D54 1.12737 -0.00023 -0.00449 0.00007 -0.00443 1.12295 D55 -0.97079 -0.00025 -0.00358 -0.00158 -0.00517 -0.97595 D56 -3.06504 -0.00022 -0.00535 0.00155 -0.00380 -3.06884 D57 -1.05843 0.00005 0.00046 -0.00531 -0.00485 -1.06329 D58 3.12659 0.00003 0.00137 -0.00697 -0.00560 3.12100 D59 1.03234 0.00006 -0.00040 -0.00383 -0.00423 1.02811 D60 -3.12365 0.00006 -0.00200 -0.00086 -0.00286 -3.12651 D61 1.06138 0.00005 -0.00109 -0.00251 -0.00360 1.05778 D62 -1.03287 0.00007 -0.00286 0.00063 -0.00223 -1.03510 D63 1.79200 0.00000 0.00035 -0.00188 -0.00153 1.79047 D64 -1.34410 -0.00002 0.00538 -0.01111 -0.00573 -1.34983 D65 -2.31743 -0.00004 -0.00452 0.00440 -0.00012 -2.31755 D66 0.82965 -0.00006 0.00051 -0.00483 -0.00432 0.82533 D67 -0.23482 -0.00004 -0.00033 -0.00186 -0.00219 -0.23702 D68 2.91225 -0.00007 0.00469 -0.01109 -0.00639 2.90586 D69 -0.00097 0.00024 0.00253 0.00006 0.00260 0.00163 D70 3.13190 -0.00008 0.00070 -0.00500 -0.00429 3.12761 D71 -3.13822 0.00047 0.00209 0.01011 0.01220 -3.12602 D72 -0.00535 0.00015 0.00027 0.00504 0.00531 -0.00004 D73 -3.13501 0.00008 -0.00086 0.00507 0.00422 -3.13079 D74 0.00999 0.00027 0.00166 0.00613 0.00781 0.01780 D75 0.00232 -0.00015 -0.00043 -0.00480 -0.00524 -0.00291 D76 -3.13587 0.00003 0.00209 -0.00374 -0.00165 -3.13751 D77 3.13794 -0.00037 -0.00202 -0.00670 -0.00872 3.12922 D78 -0.00236 -0.00030 -0.00131 -0.00570 -0.00701 -0.00937 D79 0.00493 -0.00006 -0.00023 -0.00172 -0.00194 0.00298 D80 -3.13537 0.00002 0.00048 -0.00072 -0.00024 -3.13561 D81 0.00085 0.00006 0.00056 0.00135 0.00191 0.00276 D82 3.14151 0.00010 0.00048 0.00217 0.00264 -3.13903 D83 3.13896 -0.00013 -0.00203 0.00028 -0.00174 3.13722 D84 -0.00357 -0.00009 -0.00211 0.00109 -0.00101 -0.00457 D85 0.00462 0.00003 0.00070 0.00004 0.00074 0.00536 D86 3.13848 0.00005 0.00041 0.00076 0.00117 3.13966 D87 -3.13516 -0.00001 -0.00110 0.00144 0.00035 -3.13481 D88 -0.00129 0.00000 -0.00139 0.00217 0.00078 -0.00051 D89 -3.08768 -0.00009 0.00157 -0.00613 -0.00456 -3.09224 D90 0.05314 -0.00007 0.00244 -0.00705 -0.00461 0.04853 D91 0.05202 -0.00004 0.00344 -0.00759 -0.00415 0.04787 D92 -3.09035 -0.00002 0.00432 -0.00852 -0.00421 -3.09455 D93 3.14149 -0.00001 -0.00062 0.00074 0.00013 -3.14157 D94 -0.00139 -0.00005 0.00035 -0.00211 -0.00176 -0.00315 D95 -0.00140 -0.00009 -0.00133 -0.00027 -0.00160 -0.00300 D96 3.13890 -0.00012 -0.00036 -0.00312 -0.00348 3.13542 D97 3.13894 0.00001 0.00046 -0.00059 -0.00014 3.13880 D98 -0.00135 0.00004 -0.00051 0.00228 0.00177 0.00041 D99 -0.00174 -0.00002 0.00054 -0.00139 -0.00085 -0.00259 D100 3.14115 0.00001 -0.00044 0.00148 0.00105 -3.14098 D101 -3.14084 0.00001 0.00062 -0.00059 0.00004 -3.14080 D102 0.00534 0.00000 0.00106 -0.00164 -0.00058 0.00476 D103 0.00152 -0.00000 -0.00024 0.00033 0.00009 0.00161 D104 -3.13548 -0.00001 0.00020 -0.00073 -0.00053 -3.13601 D105 3.14155 -0.00002 -0.00076 0.00075 -0.00001 3.14154 D106 0.00073 -0.00001 0.00014 -0.00054 -0.00040 0.00033 D107 -0.00079 -0.00000 0.00009 -0.00015 -0.00006 -0.00086 D108 3.14157 0.00001 0.00099 -0.00144 -0.00045 3.14112 D109 -0.00125 0.00000 0.00022 -0.00026 -0.00004 -0.00129 D110 -3.14041 -0.00000 0.00015 -0.00034 -0.00020 -3.14061 D111 3.13581 0.00002 -0.00022 0.00079 0.00057 3.13638 D112 -0.00335 0.00001 -0.00030 0.00071 0.00042 -0.00293 D113 -0.00020 0.00000 0.00008 -0.00009 -0.00001 -0.00021 D114 -3.14152 0.00001 0.00032 -0.00037 -0.00004 -3.14156 D115 3.14062 -0.00001 -0.00084 0.00122 0.00038 3.14100 D116 -0.00070 -0.00000 -0.00060 0.00095 0.00035 -0.00035 D117 0.00023 -0.00000 -0.00004 0.00001 -0.00004 0.00020 D118 -3.14008 -0.00001 -0.00032 0.00032 -0.00000 -3.14008 D119 3.13941 0.00000 0.00004 0.00008 0.00012 3.13952 D120 -0.00091 0.00000 -0.00024 0.00040 0.00015 -0.00076 D121 0.00049 0.00000 -0.00011 0.00017 0.00006 0.00055 D122 3.14080 0.00000 0.00017 -0.00015 0.00003 3.14083 D123 -3.14138 -0.00000 -0.00035 0.00044 0.00009 -3.14128 D124 -0.00106 0.00000 -0.00007 0.00013 0.00006 -0.00100 Item Value Threshold Converged? Maximum Force 0.001570 0.000002 NO RMS Force 0.000333 0.000001 NO Maximum Displacement 0.241961 0.000006 NO RMS Displacement 0.043297 0.000004 NO Predicted change in Energy=-1.298342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764069 -1.455587 2.592230 2 9 0 -3.561976 -0.991058 1.733137 3 9 0 -6.953296 -0.998156 -1.502869 4 8 0 -0.808037 0.385974 -1.210635 5 7 0 -2.259715 1.997498 0.849761 6 7 0 1.601665 -1.020985 0.197724 7 7 0 -2.040592 2.790028 -0.235495 8 7 0 -3.940031 3.411102 0.835666 9 7 0 8.795775 0.606103 -1.721621 10 6 0 -1.522052 -0.147876 -0.115994 11 6 0 -0.841354 -1.501996 0.252270 12 6 0 -1.425327 0.834652 1.073678 13 6 0 -2.986177 -0.390266 -0.487810 14 6 0 -0.760099 -2.423072 -0.960697 15 6 0 0.518257 -1.307121 0.858738 16 6 0 -3.940363 -0.799850 0.443521 17 6 0 -3.441729 -0.192235 -1.793753 18 6 0 2.692188 -0.895547 1.031444 19 6 0 -5.274511 -1.011017 0.137962 20 6 0 -4.769762 -0.393269 -2.154852 21 6 0 -3.398698 2.374403 1.459428 22 6 0 2.420616 -1.094214 2.366131 23 6 0 -5.664745 -0.801061 -1.176955 24 6 0 4.000740 -0.575891 0.457863 25 6 0 -3.077772 3.617693 -0.190093 26 6 0 5.152265 -0.495426 1.258250 27 6 0 4.122450 -0.343076 -0.922010 28 6 0 6.383376 -0.191708 0.705518 29 6 0 5.348903 -0.039173 -1.487330 30 6 0 6.491965 0.039502 -0.676268 31 6 0 7.756238 0.350533 -1.250676 32 1 0 -1.480274 -1.963163 1.013185 33 1 0 -0.386217 1.159695 1.178575 34 1 0 -1.747192 0.376643 2.009736 35 1 0 -0.114812 -1.988099 -1.725389 36 1 0 -1.751397 -2.583582 -1.391969 37 1 0 -0.349696 -3.393865 -0.674701 38 1 0 -1.059142 1.324313 -1.283272 39 1 0 -2.720116 0.122792 -2.539747 40 1 0 -5.979044 -1.323986 0.898340 41 1 0 -5.111481 -0.238786 -3.171701 42 1 0 -3.774780 1.877747 2.343224 43 1 0 3.095032 -1.053921 3.209785 44 1 0 -3.203158 4.401019 -0.924475 45 1 0 5.087930 -0.675788 2.326620 46 1 0 3.235490 -0.404893 -1.542583 47 1 0 7.266110 -0.133163 1.333245 48 1 0 5.432075 0.138949 -2.554358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434918 0.000000 3 F 8.748532 4.687519 0.000000 4 O 4.508287 4.259835 6.305984 0.000000 5 N 4.909507 3.377530 6.044710 2.991590 0.000000 6 N 2.573733 5.387168 8.722379 3.125648 4.944355 7 N 5.821288 4.526227 6.331764 2.872206 1.361579 8 N 6.992764 4.508592 5.830100 4.811251 2.195892 9 N 9.347095 12.930596 15.832080 9.619915 11.435552 10 C 3.777689 2.879502 5.669640 1.411756 2.465655 11 C 2.838124 3.139397 6.378888 2.388647 3.822983 12 C 3.513495 2.886759 6.368378 2.408412 1.448638 13 C 4.968491 2.371730 4.139796 2.422668 2.831654 14 C 3.985274 4.142213 6.378090 2.820550 5.006800 15 C 1.757117 4.184826 7.841986 2.984616 4.317142 16 C 5.213312 1.357515 3.592426 3.735489 3.288581 17 C 6.206580 3.618222 3.614585 2.758747 3.630462 18 C 2.543097 6.294130 9.973397 4.349804 5.737949 19 C 6.533416 2.340461 2.347512 4.870286 4.318196 20 C 7.367943 4.114919 2.357709 4.146568 4.587353 21 C 5.768941 3.380518 5.725778 4.218366 1.345746 22 C 1.710514 6.016870 10.141431 5.040676 5.810641 23 C 7.480963 3.595326 1.343663 4.999780 4.851159 24 C 3.975604 7.680714 11.136144 5.180098 6.780060 25 C 6.945447 5.017356 6.168399 4.078874 2.091781 26 C 4.685902 8.741234 12.426630 6.511333 7.830643 27 C 4.986611 8.155986 11.110297 4.992447 7.024919 28 C 6.060832 10.030205 13.542310 7.464703 8.917200 29 C 6.298392 9.522672 12.339530 6.177801 8.215905 30 C 6.762186 10.389852 13.510554 7.327730 9.096945 31 C 8.180491 11.781553 14.773387 8.564442 10.365502 32 H 2.790715 2.407656 6.100471 3.303896 4.039935 33 H 3.187676 3.875400 7.414378 2.546547 2.078467 34 H 3.162720 2.289226 6.428996 3.354533 2.058007 35 H 4.438224 4.983817 6.913347 2.526213 5.207397 36 H 4.844975 3.947229 5.439267 3.121070 5.125430 37 H 3.958564 4.678665 7.073388 3.845060 5.919371 38 H 5.106022 4.552346 6.339017 0.974069 2.538580 39 H 6.400626 4.495212 4.500161 2.343470 3.900675 40 H 6.953859 2.578748 2.611731 5.840467 4.986785 41 H 8.320192 5.198492 2.598832 4.770297 5.413474 42 H 5.636867 2.940669 5.759012 4.863833 2.130773 43 H 2.444606 6.819105 11.098699 6.070202 6.599559 44 H 7.899743 6.022139 6.599180 4.683917 3.132876 45 H 4.401637 8.675972 12.639621 6.957150 7.957100 46 H 4.930371 7.568321 10.206121 4.133494 6.456940 47 H 6.753547 10.869377 14.525264 8.481314 9.773168 48 H 7.128829 10.027587 12.481830 6.387927 8.614283 6 7 8 9 10 6 N 0.000000 7 N 5.289379 0.000000 8 N 7.124659 2.267375 0.000000 9 N 7.621452 11.153697 13.289413 0.000000 10 C 3.258580 2.985706 4.406654 10.469197 0.000000 11 C 2.490519 4.483029 5.837867 10.060546 1.559683 12 C 3.656960 2.432279 3.608114 10.598908 1.545974 13 C 4.681459 3.327471 4.136645 11.888206 1.529922 14 C 2.980891 5.416824 6.883057 10.053339 2.543740 15 C 1.300994 4.952946 6.491417 8.878963 2.541026 16 C 5.551882 4.117938 4.229172 12.995144 2.566390 17 C 5.485310 3.644893 4.488450 12.263730 2.549903 18 C 1.378428 6.130889 7.910240 6.862077 4.431190 19 C 6.876442 5.004562 4.671484 14.284470 3.858815 20 C 6.820829 4.611472 4.909673 13.609196 3.842496 21 C 6.174478 2.211325 1.325469 12.726002 3.516481 22 C 2.319058 6.462055 7.943427 7.761666 4.754065 23 C 7.398569 5.188136 4.976706 14.539031 4.325990 24 C 2.453843 6.950385 8.893521 5.398113 5.568999 25 C 6.600369 1.327718 1.355858 12.344893 4.074956 26 C 3.742685 8.047526 9.905019 4.834063 6.823185 27 C 2.840374 6.947714 9.065699 4.835316 5.705101 28 C 4.879582 8.985516 10.934803 3.513854 7.948120 29 C 4.224354 8.010999 10.177673 3.514569 7.007311 30 C 5.079718 8.975756 11.067077 2.592555 8.035763 31 C 6.469753 10.146901 12.268766 1.169505 9.360693 32 H 3.324307 4.946310 5.913092 10.939720 2.138237 33 H 3.109519 2.719289 4.220902 9.645029 2.162353 34 H 4.056056 3.309316 3.923637 11.186145 2.201030 35 H 2.753174 5.362733 7.095257 9.280543 2.820797 36 H 4.026395 5.504248 6.759343 11.023866 2.759235 37 H 3.193664 6.425928 7.840873 10.036704 3.496143 38 H 3.843653 2.051683 4.140545 9.890772 1.934984 39 H 5.242115 3.589635 4.867709 11.555028 2.717204 40 H 7.619043 5.807072 5.155828 15.128936 4.719839 41 H 7.551899 5.217794 5.545536 14.008152 4.714829 42 H 6.473946 3.238743 2.156668 13.272487 3.902010 43 H 3.362103 7.281519 8.664005 7.718349 5.761873 44 H 7.331015 2.102748 2.149654 12.609965 4.916523 45 H 4.099439 8.330194 10.021462 5.637341 7.066605 46 H 2.465284 6.305001 8.467939 5.654285 4.973472 47 H 5.844962 9.880319 11.763801 3.495511 8.906869 48 H 4.857103 8.261120 10.489787 3.496593 7.374807 11 12 13 14 15 11 C 0.000000 12 C 2.544731 0.000000 13 C 2.526644 2.524861 0.000000 14 C 1.525212 3.897945 3.051450 0.000000 15 C 1.501439 2.900156 3.864566 2.487947 0.000000 16 C 3.183307 3.064980 1.394851 3.836765 4.506553 17 C 3.558600 3.652744 1.397222 3.586329 4.894912 18 C 3.668898 4.466464 5.899769 4.268518 2.219279 19 C 4.461727 4.370158 2.452222 4.856014 5.844942 20 C 4.738765 4.807956 2.441354 4.650108 6.154672 21 C 4.798302 2.532554 3.406656 5.986232 5.408972 22 C 3.908343 4.492463 6.154180 4.790678 2.436501 23 C 5.079281 5.070856 2.796140 5.170420 6.529138 24 C 4.934148 5.640130 7.053068 5.299998 3.580934 25 C 5.604326 3.474624 4.020045 6.515848 6.187508 26 C 6.160247 6.713262 8.324303 6.602696 4.721493 27 C 5.230811 6.012291 7.122032 5.307274 4.134085 28 C 7.356563 7.884465 9.447327 7.667105 5.972207 29 C 6.594342 7.294692 8.402135 6.578771 5.517869 30 C 7.550892 8.147275 9.489752 7.664046 6.313068 31 C 8.922404 9.483571 10.794916 8.961303 7.719185 32 H 1.095393 2.799008 2.644757 2.150902 2.109115 33 H 2.854784 1.093803 3.455287 4.189569 2.646800 34 H 2.727364 1.090676 2.891534 4.199551 3.048297 35 H 2.162243 4.185707 3.511325 1.091031 2.746309 36 H 2.168301 4.227299 2.674475 1.092901 3.441854 37 H 2.163370 4.700443 4.000946 1.092092 2.731167 38 H 3.223871 2.434969 2.699260 3.773112 3.741769 39 H 3.736983 3.903853 2.131774 3.580012 4.907281 40 H 5.181211 5.042500 3.427900 5.648132 6.497443 41 H 5.617229 5.723919 3.426825 5.347351 7.005692 42 H 4.939609 2.867007 3.712214 6.204937 5.547725 43 H 4.943966 5.344464 7.147989 5.842048 3.497328 44 H 6.465944 4.457833 4.816033 7.248315 7.043553 45 H 6.335768 6.802485 8.555334 6.932452 4.840989 46 H 4.587569 5.486757 6.310459 4.514018 3.736805 47 H 8.292961 8.749007 10.415937 8.655974 6.865630 48 H 7.065818 7.789134 8.684334 6.888158 6.155157 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.659245 6.789796 0.000000 19 C 1.384886 2.785859 8.017477 0.000000 20 C 2.757672 1.390855 8.129296 2.427628 0.000000 21 C 3.376588 4.143991 6.926372 4.089745 4.754245 22 C 6.651701 7.244673 1.376448 8.011656 8.522449 23 C 2.366313 2.385982 8.644321 1.387577 1.386929 24 C 7.944274 7.785070 1.464064 9.290961 9.153214 25 C 4.545351 4.149668 7.426569 5.134028 4.776079 26 C 9.134131 9.124877 2.502702 10.499454 10.493155 27 C 8.190377 7.615740 2.483316 9.480114 8.977408 28 C 10.344954 10.138001 3.771802 11.700415 11.515851 29 C 9.518261 8.797303 3.759752 10.790875 10.146839 30 C 10.525774 9.999038 4.269532 11.841306 11.366617 31 C 11.874517 11.224259 5.692573 13.175073 12.580597 32 H 2.780262 3.855178 4.306922 4.008595 4.829261 33 H 4.124570 4.471979 3.704355 5.448879 5.721791 34 H 2.940606 4.202571 4.720553 4.227424 5.203123 35 H 4.555321 3.781293 4.083264 5.572186 4.939278 36 H 3.367833 2.955875 5.335527 4.150419 3.806571 37 H 4.568613 4.589486 4.290172 5.531020 5.543591 38 H 3.974333 2.870057 4.935400 5.024242 4.180722 39 H 3.352635 1.084654 6.563799 3.870475 2.148373 40 H 2.153554 3.868615 8.682830 1.082816 3.413294 41 H 3.841372 2.165405 8.887914 3.402468 1.083798 42 H 3.287219 4.637922 7.157766 3.931581 5.136165 43 H 7.563964 8.276904 2.220931 8.915558 9.543100 44 H 5.428068 4.680870 8.162986 5.891470 5.191654 45 H 9.223423 9.485061 2.732280 10.596357 10.832243 46 H 7.456103 6.685325 2.676104 8.695501 8.028640 47 H 11.261489 11.155243 4.646835 12.628005 12.533822 48 H 9.884899 8.912498 4.629810 11.099640 10.223519 21 22 23 24 25 21 C 0.000000 22 C 6.835043 0.000000 23 C 4.708403 8.832466 0.000000 24 C 8.028639 2.531193 9.805353 0.000000 25 C 2.090379 7.679102 5.214568 8.252959 0.000000 26 C 9.021937 3.007965 11.091949 1.404672 9.313912 27 C 8.344076 3.777873 9.801221 1.404659 8.250248 28 C 10.141118 4.390402 12.209514 2.426084 10.238505 29 C 9.540925 4.953498 11.044332 2.426806 9.277087 30 C 10.384516 5.207436 12.196017 2.805559 10.228376 31 C 11.656470 6.605865 13.470500 4.228609 11.365515 32 H 4.763818 4.219298 4.863846 5.681058 5.928393 33 H 3.260281 3.790607 6.103765 4.772534 3.893517 34 H 2.649784 4.434079 5.185480 6.029458 4.136919 35 H 6.321264 4.895708 5.701894 4.868130 6.523892 36 H 5.951947 5.809236 4.305566 6.367086 6.454424 37 H 6.864679 4.712715 5.935035 5.305655 7.539177 38 H 3.754812 5.592507 5.073470 5.678445 3.244919 39 H 4.639356 7.209429 3.373654 7.392140 4.226480 40 H 4.544346 8.530034 2.163118 10.017473 5.832860 41 H 5.586568 9.387855 2.145057 9.814273 5.281893 42 H 1.081296 6.871390 4.810368 8.368611 3.151337 43 H 7.548885 1.080838 9.800057 2.936306 8.454978 44 H 3.135029 8.523644 5.760625 8.864347 1.081036 45 H 9.059720 2.700223 11.309763 2.164304 9.562766 46 H 7.794164 4.051818 8.916547 2.148635 7.607083 47 H 10.956365 5.046711 13.189171 3.409537 11.107897 48 H 9.954410 5.899220 11.221421 3.410747 9.492571 26 27 28 29 30 26 C 0.000000 27 C 2.416043 0.000000 28 C 1.383255 2.789901 0.000000 29 C 2.790169 1.384244 2.429400 0.000000 30 C 2.413153 2.412749 1.405198 1.403781 0.000000 31 C 3.713628 3.713964 2.450606 2.450129 1.423050 32 H 6.797417 6.144931 8.066579 7.522764 8.391752 33 H 5.781051 5.196043 6.919354 6.437075 7.211426 34 H 6.994837 6.600442 8.254099 7.921928 8.672485 35 H 6.234764 4.615833 7.166783 5.805788 6.990088 36 H 7.684049 6.304190 8.734704 7.543036 8.680197 37 H 6.512205 5.419277 7.582419 6.662459 7.654824 38 H 6.953586 5.455236 7.851413 6.554676 7.683646 39 H 8.762498 7.046618 9.669759 8.138974 9.399039 40 H 11.167904 10.310967 12.415662 11.647513 12.643756 41 H 11.181896 9.504602 12.131232 10.597008 11.872009 42 H 9.300605 8.829500 10.495374 10.079153 10.858294 43 H 2.890088 4.316552 4.222318 5.307781 5.275996 44 H 9.927364 8.727599 10.754146 9.652454 10.633901 45 H 1.085395 3.405355 2.130842 3.875513 3.391207 46 H 3.395127 1.084265 3.874092 2.145535 3.398914 47 H 2.145974 3.874641 1.084753 3.411768 2.160384 48 H 3.875140 2.147563 3.411906 1.084986 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.787308 0.000000 33 H 8.535548 3.313089 0.000000 34 H 10.047196 2.557157 1.776585 0.000000 35 H 8.224839 3.060211 4.291302 4.712518 0.000000 36 H 9.951087 2.498638 4.741681 4.509384 1.773184 37 H 8.947537 2.484768 4.916388 4.834865 1.770676 38 H 8.869060 4.032191 2.557463 3.495053 3.472650 39 H 10.557820 4.302528 4.510895 4.659273 3.450601 40 H 14.002866 4.545401 6.125922 4.694242 6.458654 41 H 13.023663 5.802794 6.573338 6.208420 5.488042 42 H 12.174271 4.667585 3.654363 2.544728 6.700279 43 H 6.602654 5.156083 4.598370 5.189775 5.960849 44 H 11.688507 6.872094 4.781648 5.188934 7.141440 45 H 4.579328 6.820831 5.886704 6.922927 6.723798 46 H 4.592716 5.585569 4.792640 6.169027 3.710052 47 H 2.674105 8.941508 7.762314 9.053020 8.202076 48 H 2.673216 8.057717 6.987792 8.510543 5.998290 36 37 38 39 40 36 H 0.000000 37 H 1.770819 0.000000 38 H 3.970224 4.809872 0.000000 39 H 3.095201 4.632943 2.404416 0.000000 40 H 4.970422 6.200679 5.998196 4.953202 0.000000 41 H 4.467178 6.234110 4.736126 2.499745 4.300646 42 H 6.160292 6.973447 4.564259 5.294864 4.146994 43 H 6.855937 5.694797 6.565114 8.261823 9.367741 44 H 7.149183 8.304508 3.767182 4.598442 6.618450 45 H 8.015234 6.779649 7.403932 9.234979 11.177569 46 H 5.444118 4.747708 4.636945 6.061521 9.576558 47 H 9.733797 8.524349 8.847612 10.714024 13.305687 48 H 7.769531 7.031555 6.719870 8.152221 12.011451 41 42 43 44 45 41 H 0.000000 42 H 6.056474 0.000000 43 H 10.427591 7.519303 0.000000 44 H 5.497228 4.167915 9.301380 0.000000 45 H 11.595278 9.223256 2.212376 10.251132 0.000000 46 H 8.506088 8.333896 4.798537 8.058228 4.298330 47 H 13.172337 11.267878 4.665522 11.630206 2.454731 48 H 10.568366 10.572413 6.333250 9.766730 4.960462 46 47 48 46 H 0.000000 47 H 4.958843 0.000000 48 H 2.478799 4.307110 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2941419 0.0605516 0.0593419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6412493540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-83752.chk" B after Tr= -0.003709 0.007339 0.005108 Rot= 1.000000 -0.000321 -0.000088 0.000472 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1339 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1466 486. Error on total polarization charges = 0.00901 SCF Done: E(RM06L) = -1795.28754156 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000300139 -0.000000903 -0.000110822 2 9 -0.000158417 -0.000555375 0.000057860 3 9 -0.000011041 -0.000051097 0.000016084 4 8 -0.000054777 0.000084939 0.000153377 5 7 0.000339039 0.000845526 -0.000495253 6 7 0.000329250 0.000089473 0.000090644 7 7 0.000941726 -0.000968797 -0.000494522 8 7 -0.000693988 0.000182937 0.000399834 9 7 -0.000300559 -0.000078641 0.000079183 10 6 -0.000229958 -0.000145771 0.000339846 11 6 0.000017902 0.000572157 -0.000698683 12 6 0.000360461 0.000219261 -0.000037971 13 6 0.000020397 0.000207060 -0.000527751 14 6 0.000089351 0.000219095 0.000073670 15 6 0.000323196 0.000021872 0.000317017 16 6 0.000040884 -0.000028013 -0.000134874 17 6 0.000387035 -0.000308101 0.000446373 18 6 -0.000222666 0.000037421 -0.000458893 19 6 -0.000162157 -0.000000805 -0.000197281 20 6 -0.000209527 -0.000074112 0.000137343 21 6 -0.000001871 0.001063172 -0.000892539 22 6 -0.000102778 -0.000090025 0.000096994 23 6 0.000081472 0.000113274 -0.000023146 24 6 -0.000022464 0.000014296 -0.000329306 25 6 -0.000059176 -0.001222155 0.001483601 26 6 -0.000239424 0.000072979 -0.000389879 27 6 -0.000297146 -0.000217735 0.000702585 28 6 -0.000200151 0.000025136 -0.000482409 29 6 0.000278468 -0.000022350 0.000474658 30 6 -0.000006333 -0.000032010 0.000093361 31 6 0.000755787 0.000201535 -0.000187763 32 1 -0.000407748 -0.000115343 0.000309530 33 1 0.000071506 -0.000031010 -0.000119259 34 1 0.000181732 0.000177339 -0.000068322 35 1 -0.000015336 0.000049780 0.000048219 36 1 -0.000086378 0.000024420 0.000004424 37 1 0.000076515 -0.000047064 -0.000014178 38 1 -0.000272582 -0.000306435 0.000186419 39 1 0.000178985 0.000067535 -0.000004722 40 1 0.000007601 0.000022618 -0.000051919 41 1 0.000012507 0.000011130 0.000095000 42 1 -0.000216066 0.000025089 -0.000054985 43 1 -0.000073191 0.000004823 -0.000044682 44 1 -0.000035879 -0.000056738 0.000122615 45 1 -0.000044168 -0.000014709 0.000105876 46 1 -0.000261942 -0.000032893 0.000040608 47 1 0.000092362 0.000035436 -0.000129323 48 1 0.000099685 0.000011781 0.000073356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483601 RMS 0.000331861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001289598 RMS 0.000310037 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.83D-05 DEPred=-1.30D-04 R= 4.49D-01 Trust test= 4.49D-01 RLast= 1.44D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00241 0.00261 0.00436 0.00691 0.00754 Eigenvalues --- 0.01056 0.01196 0.01262 0.01437 0.01602 Eigenvalues --- 0.01673 0.01710 0.01758 0.01763 0.01801 Eigenvalues --- 0.01952 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02148 0.02165 0.02171 0.02173 0.02186 Eigenvalues --- 0.02208 0.02212 0.02215 0.02229 0.02235 Eigenvalues --- 0.02257 0.02260 0.02271 0.02333 0.02411 Eigenvalues --- 0.02464 0.02520 0.02551 0.03835 0.04577 Eigenvalues --- 0.04869 0.05277 0.05374 0.05644 0.05681 Eigenvalues --- 0.05825 0.06440 0.07052 0.09232 0.12561 Eigenvalues --- 0.13987 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16155 0.16875 Eigenvalues --- 0.16934 0.18266 0.19500 0.21535 0.22033 Eigenvalues --- 0.22277 0.22560 0.23304 0.23628 0.23854 Eigenvalues --- 0.23897 0.24455 0.24648 0.24740 0.24845 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26247 0.26838 0.28431 0.28736 0.29467 Eigenvalues --- 0.29788 0.30769 0.32465 0.33176 0.34230 Eigenvalues --- 0.34321 0.34450 0.34554 0.34717 0.34898 Eigenvalues --- 0.35203 0.35356 0.35378 0.35418 0.35475 Eigenvalues --- 0.35567 0.35666 0.35760 0.35896 0.35929 Eigenvalues --- 0.36505 0.38525 0.41406 0.41630 0.42222 Eigenvalues --- 0.42611 0.43012 0.43885 0.45021 0.45458 Eigenvalues --- 0.46677 0.46714 0.46882 0.47079 0.47284 Eigenvalues --- 0.47586 0.47989 0.48392 0.49247 0.50963 Eigenvalues --- 0.52044 0.52644 0.54585 0.55333 0.58692 Eigenvalues --- 0.60845 0.63992 1.22008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.08873920D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47720 0.34894 0.17386 Iteration 1 RMS(Cart)= 0.01959083 RMS(Int)= 0.00008922 Iteration 2 RMS(Cart)= 0.00015987 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32047 -0.00026 0.00140 -0.00219 -0.00079 3.31968 R2 3.23240 0.00010 0.00135 -0.00147 -0.00012 3.23228 R3 2.56533 0.00009 0.00122 -0.00144 -0.00022 2.56511 R4 2.53916 0.00001 -0.00177 0.00220 0.00042 2.53958 R5 2.66783 -0.00051 -0.00163 0.00127 -0.00036 2.66747 R6 1.84072 -0.00024 -0.00010 -0.00004 -0.00014 1.84058 R7 2.57301 -0.00110 -0.00051 -0.00052 -0.00103 2.57198 R8 2.73753 -0.00027 -0.00100 0.00106 0.00006 2.73759 R9 2.54309 0.00046 0.00114 -0.00084 0.00029 2.54338 R10 2.45852 -0.00018 -0.00142 0.00159 0.00016 2.45868 R11 2.60485 -0.00066 -0.00094 0.00039 -0.00056 2.60430 R12 2.50902 0.00029 0.00036 -0.00012 0.00024 2.50926 R13 2.50477 -0.00099 -0.00171 0.00111 -0.00060 2.50418 R14 2.56220 -0.00028 -0.00072 0.00046 -0.00027 2.56193 R15 2.21004 -0.00032 -0.00040 0.00035 -0.00005 2.21000 R16 2.94737 -0.00094 0.00010 -0.00208 -0.00197 2.94540 R17 2.92147 0.00007 0.00025 -0.00051 -0.00025 2.92121 R18 2.89113 -0.00004 -0.00023 0.00028 0.00005 2.89118 R19 2.88223 -0.00024 -0.00028 -0.00004 -0.00031 2.88192 R20 2.83731 -0.00020 -0.00041 0.00009 -0.00032 2.83699 R21 2.06999 0.00050 0.00101 -0.00065 0.00036 2.07036 R22 2.06699 0.00005 0.00024 -0.00020 0.00004 2.06702 R23 2.06108 -0.00019 0.00012 -0.00022 -0.00010 2.06098 R24 2.63589 0.00033 -0.00042 0.00091 0.00049 2.63637 R25 2.64037 -0.00058 -0.00043 -0.00009 -0.00052 2.63985 R26 2.06175 -0.00003 -0.00028 0.00037 0.00009 2.06184 R27 2.06528 0.00007 0.00019 -0.00016 0.00003 2.06531 R28 2.06375 0.00007 0.00010 -0.00001 0.00009 2.06384 R29 2.61705 0.00017 -0.00011 0.00033 0.00022 2.61728 R30 2.62833 0.00010 -0.00025 0.00042 0.00017 2.62851 R31 2.04970 0.00014 0.00023 -0.00013 0.00010 2.04980 R32 2.60111 0.00024 0.00003 0.00025 0.00028 2.60139 R33 2.76668 -0.00015 0.00002 -0.00028 -0.00026 2.76642 R34 2.62214 -0.00023 0.00022 -0.00056 -0.00034 2.62180 R35 2.04623 -0.00005 -0.00001 -0.00007 -0.00008 2.04615 R36 2.62092 -0.00026 0.00010 -0.00045 -0.00035 2.62057 R37 2.04808 -0.00009 0.00001 -0.00016 -0.00015 2.04793 R38 2.04335 0.00002 0.00031 -0.00037 -0.00006 2.04329 R39 2.04249 -0.00008 0.00001 -0.00014 -0.00013 2.04236 R40 2.65445 -0.00024 -0.00077 0.00064 -0.00013 2.65432 R41 2.65442 -0.00079 -0.00061 -0.00027 -0.00088 2.65354 R42 2.04286 -0.00012 0.00001 -0.00023 -0.00023 2.04263 R43 2.61397 0.00028 0.00012 0.00020 0.00032 2.61429 R44 2.05110 0.00011 0.00052 -0.00047 0.00005 2.05115 R45 2.61584 0.00042 0.00018 0.00028 0.00046 2.61630 R46 2.04896 0.00019 0.00025 0.00001 0.00026 2.04922 R47 2.65544 -0.00047 -0.00057 0.00011 -0.00046 2.65498 R48 2.04989 0.00000 0.00022 -0.00027 -0.00005 2.04984 R49 2.65276 -0.00023 -0.00045 0.00027 -0.00018 2.65258 R50 2.05033 -0.00006 0.00019 -0.00034 -0.00015 2.05018 R51 2.68917 0.00048 0.00096 -0.00053 0.00043 2.68960 A1 1.55802 -0.00028 -0.00094 0.00063 -0.00032 1.55771 A2 1.86682 -0.00063 -0.00005 -0.00182 -0.00187 1.86494 A3 2.09179 -0.00082 -0.00096 -0.00031 -0.00127 2.09052 A4 1.91164 0.00035 -0.00031 0.00080 0.00049 1.91213 A5 2.26826 0.00046 0.00103 -0.00065 0.00038 2.26865 A6 1.95145 -0.00004 0.00095 -0.00142 -0.00047 1.95098 A7 1.78224 -0.00107 -0.00075 -0.00154 -0.00230 1.77995 A8 1.78797 -0.00106 -0.00048 -0.00241 -0.00288 1.78509 A9 1.86570 0.00039 0.00078 -0.00250 -0.00171 1.86399 A10 1.90150 -0.00065 -0.00091 -0.00163 -0.00254 1.89896 A11 1.93423 -0.00033 -0.00113 0.00028 -0.00085 1.93338 A12 1.92066 -0.00004 0.00057 0.00023 0.00080 1.92146 A13 1.91505 -0.00051 -0.00221 0.00330 0.00108 1.91613 A14 1.92579 0.00110 0.00283 0.00021 0.00304 1.92883 A15 1.93883 -0.00001 -0.00123 0.00103 -0.00020 1.93863 A16 1.95832 -0.00013 -0.00041 -0.00070 -0.00111 1.95721 A17 1.84936 -0.00002 -0.00032 0.00073 0.00040 1.84976 A18 1.92983 0.00003 -0.00040 0.00012 -0.00027 1.92956 A19 1.90633 0.00005 0.00173 -0.00095 0.00077 1.90710 A20 1.87784 0.00008 0.00078 -0.00026 0.00052 1.87836 A21 1.93390 -0.00041 0.00035 -0.00136 -0.00101 1.93289 A22 1.90018 0.00002 -0.00007 -0.00076 -0.00082 1.89936 A23 1.87525 0.00024 0.00116 -0.00001 0.00115 1.87640 A24 1.89874 -0.00014 -0.00241 0.00140 -0.00101 1.89773 A25 1.95529 0.00036 0.00103 0.00043 0.00145 1.95675 A26 1.89952 -0.00007 -0.00005 0.00026 0.00021 1.89973 A27 2.13994 0.00115 0.00173 -0.00027 0.00147 2.14141 A28 2.11381 -0.00107 -0.00166 0.00039 -0.00126 2.11255 A29 2.02935 -0.00009 -0.00003 -0.00014 -0.00017 2.02918 A30 1.92639 -0.00010 -0.00236 0.00257 0.00021 1.92660 A31 1.93285 -0.00006 0.00006 -0.00023 -0.00017 1.93268 A32 1.92685 0.00006 0.00059 -0.00045 0.00014 1.92699 A33 1.89488 0.00006 0.00067 -0.00079 -0.00012 1.89476 A34 1.89198 0.00001 0.00044 -0.00061 -0.00016 1.89181 A35 1.88983 0.00003 0.00066 -0.00057 0.00009 1.88991 A36 1.98596 0.00032 0.00009 0.00056 0.00065 1.98661 A37 2.11088 0.00003 0.00058 -0.00074 -0.00016 2.11072 A38 2.18635 -0.00035 -0.00068 0.00018 -0.00049 2.18585 A39 2.07714 0.00045 0.00020 0.00059 0.00080 2.07793 A40 2.04502 -0.00032 -0.00014 -0.00047 -0.00060 2.04442 A41 2.16093 -0.00013 -0.00003 -0.00013 -0.00016 2.16077 A42 2.13352 0.00014 -0.00004 0.00027 0.00023 2.13375 A43 2.05679 -0.00020 -0.00213 0.00230 0.00017 2.05697 A44 2.09285 0.00006 0.00218 -0.00258 -0.00040 2.09245 A45 2.00122 -0.00003 -0.00044 0.00046 0.00003 2.00125 A46 2.08290 -0.00050 -0.00133 0.00050 -0.00083 2.08207 A47 2.19906 0.00053 0.00177 -0.00097 0.00080 2.19986 A48 2.04535 0.00008 0.00053 -0.00044 0.00010 2.04545 A49 2.11291 -0.00001 0.00022 -0.00027 -0.00005 2.11286 A50 2.12492 -0.00007 -0.00075 0.00071 -0.00005 2.12488 A51 2.06644 0.00007 0.00064 -0.00066 -0.00002 2.06641 A52 2.12238 -0.00002 0.00053 -0.00065 -0.00013 2.12226 A53 2.09437 -0.00005 -0.00116 0.00132 0.00015 2.09452 A54 1.92999 0.00050 0.00057 0.00084 0.00142 1.93141 A55 2.13651 -0.00006 -0.00041 0.00047 0.00007 2.13658 A56 2.21660 -0.00044 -0.00014 -0.00137 -0.00150 2.21511 A57 1.92809 0.00004 0.00034 -0.00024 0.00010 1.92819 A58 2.10481 -0.00004 0.00047 -0.00077 -0.00030 2.10451 A59 2.25027 0.00001 -0.00081 0.00101 0.00020 2.25047 A60 2.06844 -0.00001 0.00041 -0.00051 -0.00010 2.06835 A61 2.08396 0.00008 0.00065 -0.00059 0.00006 2.08402 A62 2.13078 -0.00007 -0.00106 0.00110 0.00004 2.13082 A63 2.11997 0.00055 0.00123 -0.00021 0.00102 2.12099 A64 2.09265 -0.00041 -0.00122 0.00057 -0.00065 2.09200 A65 2.07057 -0.00014 -0.00001 -0.00036 -0.00037 2.07020 A66 2.01272 0.00129 0.00096 0.00225 0.00322 2.01593 A67 2.11657 -0.00058 -0.00026 -0.00114 -0.00140 2.11517 A68 2.15386 -0.00071 -0.00071 -0.00111 -0.00181 2.15205 A69 2.11123 0.00010 0.00008 0.00013 0.00021 2.11144 A70 2.09758 -0.00009 -0.00069 0.00060 -0.00009 2.09749 A71 2.07437 -0.00001 0.00060 -0.00073 -0.00012 2.07425 A72 2.11104 -0.00001 -0.00069 0.00079 0.00010 2.11114 A73 2.07364 -0.00018 -0.00150 0.00120 -0.00030 2.07334 A74 2.09851 0.00019 0.00219 -0.00199 0.00020 2.09870 A75 2.09190 0.00019 0.00068 -0.00038 0.00031 2.09220 A76 2.10003 0.00007 0.00085 -0.00068 0.00017 2.10021 A77 2.09125 -0.00026 -0.00154 0.00106 -0.00048 2.09077 A78 2.09186 0.00031 0.00136 -0.00090 0.00046 2.09232 A79 2.10087 -0.00005 0.00023 -0.00028 -0.00005 2.10082 A80 2.09046 -0.00026 -0.00160 0.00118 -0.00041 2.09004 A81 2.08978 -0.00045 -0.00144 0.00072 -0.00071 2.08907 A82 2.09617 0.00017 0.00038 -0.00005 0.00033 2.09651 A83 2.09723 0.00028 0.00106 -0.00068 0.00038 2.09761 A84 3.14053 0.00012 0.00076 0.00168 0.00243 3.14297 A85 3.14156 0.00003 0.00038 0.00001 0.00039 3.14195 D1 0.00728 0.00000 -0.00027 0.00042 0.00015 0.00742 D2 -3.13317 0.00005 0.00304 -0.00173 0.00131 -3.13186 D3 -0.00678 -0.00000 0.00024 -0.00053 -0.00029 -0.00707 D4 3.14140 -0.00001 0.00053 -0.00116 -0.00064 3.14077 D5 -2.87008 -0.00023 0.00297 -0.00399 -0.00102 -2.87110 D6 -0.79515 -0.00041 0.00360 -0.00599 -0.00239 -0.79754 D7 1.32689 0.00033 0.00581 -0.00662 -0.00081 1.32608 D8 3.00919 0.00004 -0.00128 0.00150 0.00022 3.00941 D9 0.01420 0.00007 0.00007 0.00255 0.00262 0.01683 D10 -1.04040 0.00036 0.00147 0.00580 0.00727 -1.03313 D11 1.04710 -0.00004 -0.00132 0.00622 0.00490 1.05200 D12 3.10157 0.00001 -0.00078 0.00612 0.00534 3.10691 D13 1.92059 0.00028 -0.00038 0.00465 0.00427 1.92485 D14 -2.27510 -0.00013 -0.00317 0.00507 0.00190 -2.27320 D15 -0.22063 -0.00007 -0.00263 0.00497 0.00234 -0.21828 D16 -0.02119 -0.00008 0.00014 -0.00275 -0.00261 -0.02380 D17 3.13377 -0.00015 -0.00300 0.00102 -0.00197 3.13179 D18 -2.99672 0.00010 0.00192 -0.00162 0.00030 -2.99642 D19 0.15824 0.00003 -0.00122 0.00215 0.00093 0.15917 D20 -0.00553 -0.00000 0.00021 -0.00017 0.00004 -0.00549 D21 3.13485 -0.00006 -0.00326 0.00209 -0.00118 3.13368 D22 0.00013 0.00000 -0.00002 -0.00025 -0.00028 -0.00015 D23 3.14040 0.00001 0.00029 -0.00000 0.00029 3.14069 D24 -0.00315 -0.00006 -0.00030 -0.00164 -0.00195 -0.00509 D25 3.12938 -0.00003 -0.00051 -0.00025 -0.00075 3.12863 D26 0.01776 0.00002 -0.00031 0.00158 0.00127 0.01902 D27 -3.13796 0.00010 0.00301 -0.00239 0.00061 -3.13735 D28 -0.00897 0.00003 0.00039 0.00010 0.00049 -0.00847 D29 -3.14128 -0.00001 0.00059 -0.00132 -0.00073 3.14117 D30 -0.94932 0.00001 0.00137 0.00793 0.00930 -0.94003 D31 1.22086 -0.00006 -0.00038 0.00834 0.00796 1.22882 D32 -3.01773 -0.00004 0.00015 0.00809 0.00824 -3.00949 D33 -3.01176 0.00058 0.00169 0.01119 0.01288 -2.99888 D34 -0.84158 0.00052 -0.00006 0.01160 0.01154 -0.83004 D35 1.20301 0.00053 0.00047 0.01135 0.01182 1.21483 D36 1.14922 -0.00044 -0.00076 0.00863 0.00787 1.15709 D37 -2.96378 -0.00050 -0.00251 0.00904 0.00653 -2.95725 D38 -0.91919 -0.00049 -0.00198 0.00879 0.00681 -0.91237 D39 1.28718 -0.00036 -0.01041 -0.00037 -0.01078 1.27640 D40 -0.80119 -0.00004 -0.00903 0.00051 -0.00852 -0.80971 D41 -2.90199 -0.00009 -0.00801 -0.00102 -0.00903 -2.91102 D42 -2.95577 -0.00029 -0.00967 -0.00420 -0.01387 -2.96964 D43 1.23905 0.00002 -0.00829 -0.00333 -0.01162 1.22743 D44 -0.86175 -0.00002 -0.00727 -0.00486 -0.01212 -0.87388 D45 -0.83998 -0.00023 -0.01022 0.00021 -0.01000 -0.84999 D46 -2.92835 0.00008 -0.00883 0.00109 -0.00774 -2.93610 D47 1.25403 0.00004 -0.00781 -0.00044 -0.00825 1.24578 D48 -3.03847 -0.00031 -0.01722 -0.00557 -0.02279 -3.06127 D49 0.08851 -0.00012 -0.01183 -0.00765 -0.01948 0.06903 D50 1.18835 -0.00028 -0.01614 -0.00471 -0.02084 1.16751 D51 -1.96784 -0.00009 -0.01074 -0.00679 -0.01753 -1.98538 D52 -0.93077 -0.00061 -0.01723 -0.00729 -0.02453 -0.95530 D53 2.19622 -0.00042 -0.01184 -0.00938 -0.02122 2.17500 D54 1.12295 -0.00007 0.00096 -0.00484 -0.00388 1.11907 D55 -0.97595 -0.00004 0.00162 -0.00539 -0.00376 -0.97972 D56 -3.06884 -0.00008 0.00038 -0.00423 -0.00385 -3.07269 D57 -1.06329 0.00008 0.00268 -0.00477 -0.00209 -1.06538 D58 3.12100 0.00011 0.00334 -0.00531 -0.00197 3.11902 D59 1.02811 0.00007 0.00209 -0.00416 -0.00207 1.02605 D60 -3.12651 -0.00007 0.00089 -0.00393 -0.00304 -3.12955 D61 1.05778 -0.00004 0.00155 -0.00448 -0.00292 1.05486 D62 -1.03510 -0.00008 0.00031 -0.00332 -0.00302 -1.03812 D63 1.79047 -0.00004 0.00090 -0.00357 -0.00266 1.78781 D64 -1.34983 0.00002 0.00461 -0.00598 -0.00136 -1.35120 D65 -2.31755 -0.00013 -0.00130 -0.00265 -0.00395 -2.32150 D66 0.82533 -0.00007 0.00241 -0.00506 -0.00265 0.82268 D67 -0.23702 0.00000 0.00105 -0.00390 -0.00285 -0.23987 D68 2.90586 0.00006 0.00475 -0.00631 -0.00155 2.90431 D69 0.00163 -0.00022 -0.00060 -0.00148 -0.00209 -0.00046 D70 3.12761 0.00003 0.00245 -0.00164 0.00081 3.12841 D71 -3.12602 -0.00039 -0.00575 0.00051 -0.00524 -3.13126 D72 -0.00004 -0.00014 -0.00270 0.00035 -0.00235 -0.00239 D73 -3.13079 -0.00002 -0.00247 0.00237 -0.00010 -3.13089 D74 0.01780 -0.00011 -0.00359 0.00274 -0.00085 0.01695 D75 -0.00291 0.00017 0.00261 0.00041 0.00302 0.00011 D76 -3.13751 0.00008 0.00149 0.00078 0.00227 -3.13524 D77 3.12922 0.00027 0.00395 -0.00083 0.00311 3.13234 D78 -0.00937 0.00022 0.00327 -0.00087 0.00240 -0.00697 D79 0.00298 0.00002 0.00095 -0.00069 0.00026 0.00324 D80 -3.13561 -0.00003 0.00027 -0.00073 -0.00046 -3.13607 D81 0.00276 -0.00009 -0.00083 -0.00078 -0.00162 0.00114 D82 -3.13903 -0.00007 -0.00124 0.00024 -0.00100 -3.14003 D83 3.13722 0.00000 0.00030 -0.00114 -0.00085 3.13637 D84 -0.00457 0.00002 -0.00011 -0.00012 -0.00024 -0.00481 D85 0.00536 -0.00000 -0.00018 0.00056 0.00038 0.00574 D86 3.13966 0.00001 -0.00049 0.00126 0.00077 3.14042 D87 -3.13481 -0.00001 -0.00051 0.00029 -0.00023 -3.13504 D88 -0.00051 0.00001 -0.00083 0.00098 0.00016 -0.00036 D89 -3.09224 -0.00006 0.00286 -0.00625 -0.00339 -3.09563 D90 0.04853 -0.00005 0.00315 -0.00635 -0.00321 0.04532 D91 0.04787 -0.00005 0.00321 -0.00596 -0.00276 0.04511 D92 -3.09455 -0.00005 0.00350 -0.00607 -0.00257 -3.09712 D93 -3.14157 -0.00002 -0.00025 -0.00036 -0.00061 3.14101 D94 -0.00315 0.00008 0.00103 0.00028 0.00131 -0.00184 D95 -0.00300 0.00003 0.00043 -0.00032 0.00012 -0.00288 D96 3.13542 0.00013 0.00171 0.00032 0.00203 3.13745 D97 3.13880 0.00006 0.00021 0.00107 0.00128 3.14008 D98 0.00041 -0.00004 -0.00108 0.00042 -0.00066 -0.00024 D99 -0.00259 0.00004 0.00061 0.00007 0.00067 -0.00192 D100 -3.14098 -0.00006 -0.00068 -0.00058 -0.00126 3.14094 D101 -3.14080 -0.00000 0.00017 -0.00014 0.00003 -3.14077 D102 0.00476 -0.00000 0.00062 -0.00078 -0.00015 0.00461 D103 0.00161 -0.00001 -0.00012 -0.00003 -0.00015 0.00146 D104 -3.13601 -0.00001 0.00034 -0.00067 -0.00034 -3.13635 D105 3.14154 -0.00000 -0.00022 0.00012 -0.00010 3.14144 D106 0.00033 0.00001 0.00025 -0.00021 0.00004 0.00037 D107 -0.00086 0.00000 0.00006 0.00002 0.00008 -0.00078 D108 3.14112 0.00001 0.00053 -0.00031 0.00022 3.14134 D109 -0.00129 0.00001 0.00009 0.00004 0.00013 -0.00116 D110 -3.14061 -0.00000 0.00015 -0.00019 -0.00005 -3.14066 D111 3.13638 0.00001 -0.00037 0.00068 0.00031 3.13670 D112 -0.00293 0.00000 -0.00031 0.00044 0.00013 -0.00280 D113 -0.00021 0.00000 0.00003 -0.00002 0.00001 -0.00019 D114 -3.14156 0.00000 0.00012 -0.00002 0.00010 -3.14146 D115 3.14100 -0.00001 -0.00045 0.00032 -0.00013 3.14087 D116 -0.00035 -0.00000 -0.00036 0.00031 -0.00005 -0.00040 D117 0.00020 -0.00000 0.00001 -0.00004 -0.00003 0.00016 D118 -3.14008 -0.00001 -0.00010 -0.00011 -0.00020 -3.14028 D119 3.13952 0.00000 -0.00005 0.00019 0.00014 3.13967 D120 -0.00076 -0.00000 -0.00015 0.00013 -0.00002 -0.00078 D121 0.00055 -0.00000 -0.00006 0.00003 -0.00004 0.00051 D122 3.14083 0.00000 0.00004 0.00009 0.00013 3.14096 D123 -3.14128 -0.00000 -0.00015 0.00003 -0.00012 -3.14140 D124 -0.00100 0.00000 -0.00005 0.00010 0.00005 -0.00096 Item Value Threshold Converged? Maximum Force 0.001290 0.000002 NO RMS Force 0.000310 0.000001 NO Maximum Displacement 0.107238 0.000006 NO RMS Displacement 0.019592 0.000004 NO Predicted change in Energy=-5.453165D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755558 -1.462220 2.590969 2 9 0 -3.553559 -1.047806 1.728271 3 9 0 -6.962519 -0.999774 -1.488169 4 8 0 -0.816102 0.375119 -1.214786 5 7 0 -2.239222 2.000751 0.840048 6 7 0 1.597085 -1.024470 0.198174 7 7 0 -2.014102 2.780027 -0.252868 8 7 0 -3.903537 3.434549 0.820923 9 7 0 8.786014 0.622227 -1.717783 10 6 0 -1.526063 -0.155961 -0.116412 11 6 0 -0.844819 -1.509551 0.248358 12 6 0 -1.418458 0.829348 1.069846 13 6 0 -2.991992 -0.396075 -0.482659 14 6 0 -0.758959 -2.425573 -0.967908 15 6 0 0.513251 -1.313400 0.857439 16 6 0 -3.939566 -0.828339 0.445555 17 6 0 -3.455126 -0.176191 -1.782130 18 6 0 2.685430 -0.897071 1.033953 19 6 0 -5.274667 -1.038416 0.142883 20 6 0 -4.784616 -0.374291 -2.139826 21 6 0 -3.372282 2.395951 1.449504 22 6 0 2.411586 -1.096743 2.368180 23 6 0 -5.672845 -0.803582 -1.165236 24 6 0 3.993716 -0.573827 0.462133 25 6 0 -3.040993 3.620672 -0.208320 26 6 0 5.144125 -0.486700 1.263307 27 6 0 4.116183 -0.343894 -0.917684 28 6 0 6.374789 -0.179468 0.711099 29 6 0 5.342286 -0.036427 -1.482434 30 6 0 6.484379 0.048848 -0.670841 31 6 0 7.748190 0.363727 -1.244730 32 1 0 -1.484420 -1.974474 1.006689 33 1 0 -0.375722 1.143512 1.172066 34 1 0 -1.744415 0.379255 2.008261 35 1 0 -0.115387 -1.984965 -1.730883 36 1 0 -1.749436 -2.588753 -1.400103 37 1 0 -0.344277 -3.395663 -0.685540 38 1 0 -1.067669 1.313316 -1.286663 39 1 0 -2.738682 0.154655 -2.526333 40 1 0 -5.973719 -1.369938 0.900394 41 1 0 -5.132118 -0.201756 -3.151714 42 1 0 -3.752207 1.910654 2.337915 43 1 0 3.083906 -1.054742 3.213334 44 1 0 -3.159335 4.399546 -0.948408 45 1 0 5.079414 -0.664417 2.332122 46 1 0 3.229936 -0.410641 -1.539001 47 1 0 7.256658 -0.115743 1.339492 48 1 0 5.425902 0.139531 -2.549706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414123 0.000000 3 F 8.741964 4.687089 0.000000 4 O 4.508847 4.263798 6.304246 0.000000 5 N 4.901694 3.436586 6.060798 2.981659 0.000000 6 N 2.573958 5.373162 8.724171 3.127103 4.927597 7 N 5.809913 4.576805 6.348204 2.853782 1.361035 8 N 6.987030 4.586641 5.861100 4.799634 2.196836 9 N 9.348716 12.920115 15.833506 9.618456 11.401696 10 C 3.773860 2.882531 5.669990 1.411565 2.464715 11 C 2.837477 3.120997 6.379784 2.386126 3.823176 12 C 3.505916 2.918199 6.373832 2.405972 1.448670 13 C 4.962659 2.372409 4.140119 2.421828 2.839189 14 C 3.985902 4.120366 6.386527 2.812133 5.005220 15 C 1.756697 4.167473 7.841388 2.985363 4.308133 16 C 5.200847 1.357398 3.592620 3.736452 3.324236 17 C 6.205460 3.618331 3.614762 2.755045 3.618469 18 C 2.543245 6.279314 9.972691 4.351554 5.717270 19 C 6.521990 2.340033 2.347481 4.870334 4.351608 20 C 7.365972 4.114766 2.357784 4.143238 4.582521 21 C 5.764330 3.459774 5.748971 4.209069 1.345900 22 C 1.710449 5.999570 10.136798 5.042023 5.793072 23 C 7.474440 3.594914 1.343888 4.997974 4.865718 24 C 3.975783 7.667407 11.136614 5.181399 6.754316 25 C 6.934379 5.080138 6.193941 4.061616 2.089511 26 C 4.687626 8.728158 12.425968 6.512141 7.802588 27 C 4.985489 8.143803 11.112752 4.993264 6.998440 28 C 6.062600 10.018021 13.542284 7.464952 8.886573 29 C 6.297902 9.511444 12.342458 6.177924 8.186775 30 C 6.763292 10.378757 13.512464 7.327984 9.066087 31 C 8.181905 11.771181 14.775769 8.564351 10.333177 32 H 2.791030 2.379229 6.097862 3.301846 4.049680 33 H 3.175362 3.899986 7.420001 2.545864 2.077914 34 H 3.159184 2.321185 6.430813 3.354075 2.058836 35 H 4.439619 4.966391 6.921902 2.515423 5.196758 36 H 4.844867 3.926335 5.450581 3.112876 5.130469 37 H 3.960222 4.651711 7.084181 3.836863 5.919419 38 H 5.105271 4.565564 6.335632 0.973995 2.523490 39 H 6.403966 4.495731 4.500143 2.337750 3.871698 40 H 6.939001 2.578047 2.611509 5.841253 5.031069 41 H 8.320572 5.198260 2.598958 4.765761 5.399449 42 H 5.635624 3.027146 5.780624 4.858010 2.130926 43 H 2.444295 6.801574 11.092241 6.071475 6.580594 44 H 7.887577 6.082242 6.626327 4.664516 3.130399 45 H 4.404454 8.662554 12.637849 6.958325 7.930437 46 H 4.927983 7.556246 10.209593 4.134363 6.433224 47 H 6.755997 10.857287 14.524537 8.481435 9.741701 48 H 7.127710 10.017064 12.485905 6.387497 8.585377 6 7 8 9 10 6 N 0.000000 7 N 5.264817 0.000000 8 N 7.108271 2.269668 0.000000 9 N 7.619922 11.110562 13.243070 0.000000 10 C 3.256888 2.979401 4.407125 10.464650 0.000000 11 C 2.490124 4.474251 5.841893 10.057989 1.558639 12 C 3.645538 2.430949 3.608969 10.580408 1.545840 13 C 4.681670 3.331171 4.147762 11.886290 1.529948 14 C 2.978888 5.402308 6.886895 10.047781 2.542564 15 C 1.301079 4.937250 6.484780 8.877896 2.539065 16 C 5.545644 4.149158 4.279534 12.989402 2.567664 17 C 5.492359 3.626902 4.473746 12.267320 2.548786 18 C 1.378134 6.104307 7.888144 6.862758 4.428234 19 C 6.871988 5.036706 4.727277 14.280146 3.859792 20 C 6.827523 4.602834 4.904039 13.613712 3.841879 21 C 6.161146 2.211389 1.325154 12.688656 3.517510 22 C 2.318957 6.440959 7.925113 7.764231 4.750090 23 C 7.399970 5.202025 5.003702 14.539493 4.326112 24 C 2.452875 6.917618 8.863545 5.398954 5.565724 25 C 6.576803 1.327845 1.355717 12.294195 4.070187 26 C 3.742352 8.013146 9.870770 4.835285 6.819415 27 C 2.837989 6.912399 9.034119 4.835377 5.701955 28 C 4.878892 8.947700 10.895742 3.515137 7.944104 29 C 4.222227 7.972495 10.140926 3.514041 7.003893 30 C 5.078666 8.936343 11.027110 2.592755 8.032218 31 C 6.468784 10.105673 12.225368 1.169479 9.357080 32 H 3.324435 4.946951 5.928252 10.938346 2.137774 33 H 3.088783 2.718990 4.221094 9.620830 2.161502 34 H 4.051232 3.308949 3.925100 11.172841 2.201902 35 H 2.752520 5.338051 7.087520 9.275374 2.818116 36 H 4.025006 5.496362 6.771505 11.018486 2.759752 37 H 3.189419 6.412072 7.847903 10.028518 3.495167 38 H 3.843293 2.028721 4.121129 9.887292 1.933491 39 H 5.254725 3.547709 4.828946 11.562482 2.715630 40 H 7.611145 5.850709 5.232119 15.121948 4.721153 41 H 7.561797 5.197727 5.523946 14.016045 4.713681 42 H 6.465939 3.238668 2.155556 13.240684 3.905168 43 H 3.361956 7.260145 8.643017 7.722835 5.757329 44 H 7.304665 2.101946 2.148392 12.551950 4.910442 45 H 4.099999 8.298453 9.988927 5.638801 7.063014 46 H 2.461862 6.271717 8.440449 5.654095 4.970729 47 H 5.844584 9.842159 11.722775 3.497208 8.902666 48 H 4.854439 8.222003 10.452594 3.495060 7.371434 11 12 13 14 15 11 C 0.000000 12 C 2.544475 0.000000 13 C 2.526769 2.527438 0.000000 14 C 1.525048 3.896395 3.056266 0.000000 15 C 1.501269 2.892747 3.863169 2.487436 0.000000 16 C 3.174964 3.081177 1.395109 3.829530 4.498056 17 C 3.565730 3.645942 1.396949 3.604441 4.899855 18 C 3.668099 4.452383 5.897816 4.267034 2.218750 19 C 4.456079 4.383851 2.452450 4.852801 5.838338 20 C 4.744916 4.804348 2.441347 4.667661 6.158970 21 C 4.804557 2.532946 3.416619 5.993366 5.404368 22 C 3.907459 4.479368 6.149543 4.790368 2.435766 23 C 5.080007 5.075614 2.796238 5.178424 6.528316 24 C 4.932819 5.624042 7.051549 5.297348 3.580066 25 C 5.599189 3.472437 4.026403 6.507052 6.173618 26 C 6.159854 6.696037 8.321839 6.601814 4.721563 27 C 5.227806 5.996585 7.121666 5.301219 4.131843 28 C 7.355678 7.866455 9.445029 7.665143 5.972006 29 C 6.591358 7.278142 8.401731 6.572514 5.515909 30 C 7.549217 8.129822 9.488676 7.660088 6.312348 31 C 8.920667 9.465807 10.793959 8.957031 7.718563 32 H 1.095585 2.805309 2.642399 2.151468 2.109497 33 H 2.848163 1.093822 3.457356 4.179082 2.631669 34 H 2.733883 1.090621 2.891759 4.206633 3.047380 35 H 2.162287 4.178808 3.515322 1.091078 2.746925 36 H 2.168048 4.230084 2.682067 1.092917 3.441333 37 H 2.163361 4.699571 4.006131 1.092139 2.729828 38 H 3.220951 2.431135 2.696564 3.765129 3.741139 39 H 3.749027 3.889821 2.131683 3.606323 4.917333 40 H 5.172065 5.061223 3.428111 5.639028 6.487358 41 H 5.625989 5.716294 3.426625 5.370186 7.012792 42 H 4.951459 2.867683 3.722172 6.220198 5.548014 43 H 4.942957 5.330631 7.142181 5.842052 3.496486 44 H 6.458069 4.455369 4.821090 7.234945 7.027569 45 H 6.336629 6.785795 8.552344 6.933863 4.842078 46 H 4.583218 5.472771 6.310979 4.505261 3.733401 47 H 8.292600 8.730610 10.413148 8.655029 6.865880 48 H 7.061910 7.773176 8.684497 6.879996 6.152543 16 17 18 19 20 16 C 0.000000 17 C 2.371193 0.000000 18 C 6.651430 6.793852 0.000000 19 C 1.385004 2.785648 8.011063 0.000000 20 C 2.757619 1.390947 8.133127 2.427339 0.000000 21 C 3.424291 4.131131 6.907428 4.137777 4.748918 22 C 6.641210 7.245054 1.376597 8.002115 8.522287 23 C 2.366329 2.385886 8.643260 1.387397 1.386747 24 C 7.937381 7.789742 1.463925 9.285509 9.158008 25 C 4.585704 4.130926 7.398998 5.178778 4.767669 26 C 9.126822 9.127882 2.503235 10.493377 10.496373 27 C 8.184632 7.622343 2.482327 9.476034 8.984363 28 C 10.338157 10.141175 3.772342 11.694892 11.519464 29 C 9.512993 8.803625 3.759228 10.787276 10.153839 30 C 10.520192 10.003968 4.270023 11.837206 11.372212 31 C 11.869361 11.229185 5.693289 13.171419 12.586385 32 H 2.766991 3.859406 4.306877 3.998542 4.832435 33 H 4.137270 4.466724 3.681536 5.460740 5.719327 34 H 2.952800 4.195488 4.711880 4.236993 5.197815 35 H 4.549617 3.798440 4.083186 5.570020 4.956128 36 H 3.361871 2.979224 5.334272 4.148687 3.829275 37 H 4.560333 4.609218 4.287044 5.527355 5.564193 38 H 3.979329 2.857283 4.935264 5.027233 4.170323 39 H 3.352688 1.084707 6.572880 3.870317 2.148259 40 H 2.153599 3.868369 8.673079 1.082776 3.412949 41 H 3.841241 2.165345 8.894793 3.402160 1.083718 42 H 3.334398 4.627953 7.143305 3.979078 5.131959 43 H 7.552551 8.275594 2.221113 8.904700 9.541120 44 H 5.466505 4.660467 8.132969 5.936074 5.181750 45 H 9.215639 9.487033 2.733227 10.589600 10.834277 46 H 7.450818 6.693589 2.674546 8.692014 8.037123 47 H 11.254437 11.157531 4.647575 12.622096 12.536538 48 H 9.880301 8.919726 4.628967 11.096836 10.231651 21 22 23 24 25 21 C 0.000000 22 C 6.818799 0.000000 23 C 4.729320 8.827741 0.000000 24 C 8.003275 2.531717 9.805280 0.000000 25 C 2.087601 7.656565 5.236063 8.217692 0.000000 26 C 8.992972 3.009927 11.090765 1.404604 9.275362 27 C 8.317899 3.777477 9.802942 1.404194 8.212560 28 C 10.108582 4.392527 12.208835 2.426317 10.195261 29 C 9.510858 4.953836 11.046368 2.426681 9.234560 30 C 10.351741 5.209191 12.197096 2.806200 10.183544 31 C 11.621262 6.607982 13.471938 4.229475 11.317610 32 H 4.781289 4.219352 4.861188 5.680521 5.933365 33 H 3.259593 3.770746 6.108491 4.748184 3.891716 34 H 2.651269 4.424981 5.186787 6.018723 4.135352 35 H 6.317805 4.896616 5.709725 4.866760 6.503886 36 H 5.966671 5.808628 4.316843 6.364876 6.453326 37 H 6.875320 4.712220 5.944967 5.300763 7.531864 38 H 3.737640 5.592092 5.069876 5.677783 3.221913 39 H 4.607835 7.214396 3.373443 7.401810 4.180652 40 H 4.609872 8.517181 2.162895 10.008777 5.893753 41 H 5.569230 9.390299 2.144918 9.822381 5.258073 42 H 1.081262 6.858404 4.829906 8.348085 3.148539 43 H 7.529990 1.080770 9.793654 2.937370 8.430991 44 H 3.132047 8.499654 5.782498 8.825543 1.080916 45 H 9.031945 2.702870 11.307606 2.164210 9.526638 46 H 7.771577 4.050493 8.919283 2.148145 7.572763 47 H 10.922229 5.049285 13.187829 3.409750 11.063369 48 H 9.924372 5.899159 11.224455 3.410456 9.449271 26 27 28 29 30 26 C 0.000000 27 C 2.415322 0.000000 28 C 1.383423 2.789493 0.000000 29 C 2.789464 1.384487 2.428603 0.000000 30 C 2.413301 2.413199 1.404954 1.403685 0.000000 31 C 3.714112 3.714722 2.450827 2.450511 1.423276 32 H 6.798303 6.142374 8.067006 7.520350 8.391048 33 H 5.756269 5.172682 6.894358 6.413598 7.187182 34 H 6.982608 6.590198 8.241133 7.910693 8.660243 35 H 6.234776 4.610921 7.165576 5.800406 6.986916 36 H 7.683330 6.299017 8.732976 7.537484 8.676663 37 H 6.510194 5.409518 7.578942 6.652555 7.648229 38 H 6.951892 5.454798 7.849181 6.553446 7.681898 39 H 8.769912 7.058716 9.677187 8.150354 9.408448 40 H 11.158776 10.303606 12.407204 11.640794 12.636691 41 H 11.188154 9.515365 12.137988 10.607873 11.881100 42 H 9.276142 8.808715 10.467626 10.054650 10.830818 43 H 2.893057 4.316968 4.225778 5.309188 5.279010 44 H 9.885066 8.685294 10.706113 9.604197 10.583329 45 H 1.085420 3.404671 2.130936 3.874830 3.391233 46 H 3.394530 1.084401 3.873822 2.145986 3.399446 47 H 2.146208 3.874207 1.084726 3.410921 2.159848 48 H 3.874356 2.147687 3.411011 1.084906 2.158409 31 32 33 34 35 31 C 0.000000 32 H 9.786580 0.000000 33 H 8.511575 3.313366 0.000000 34 H 10.034527 2.571144 1.776691 0.000000 35 H 8.221225 3.060826 4.275775 4.714283 0.000000 36 H 9.947170 2.498043 4.736343 4.519518 1.773159 37 H 8.940566 2.486633 4.904671 4.844271 1.770650 38 H 8.866953 4.030224 2.559878 3.490986 3.461622 39 H 10.566962 4.311450 4.498841 4.647748 3.477411 40 H 13.996355 4.531067 6.142378 4.708934 6.451506 41 H 13.032985 5.808661 6.567201 6.199956 5.510552 42 H 12.144441 4.691401 3.653541 2.546583 6.705029 43 H 6.606204 5.156044 4.579097 5.178922 5.962053 44 H 11.633991 6.874290 4.779819 5.187161 7.116169 45 H 4.579663 6.823264 5.862836 6.910772 6.725906 46 H 4.593567 5.581331 4.771378 6.160452 3.702229 47 H 2.673892 8.942711 7.737376 9.039446 8.201722 48 H 2.673247 8.054160 6.965515 8.499763 5.990812 36 37 38 39 40 36 H 0.000000 37 H 1.770926 0.000000 38 H 3.962804 4.801992 0.000000 39 H 3.126226 4.661164 2.381503 0.000000 40 H 4.962092 6.189456 6.004365 4.953010 0.000000 41 H 4.495379 6.261508 4.721610 2.499334 4.300294 42 H 6.182922 6.993731 4.549848 5.269883 4.214721 43 H 6.855523 5.695048 6.564546 8.264923 9.353588 44 H 7.143400 8.292101 3.743567 4.548175 6.680253 45 H 8.016593 6.781033 7.402274 9.241108 11.167782 46 H 5.436691 4.734316 4.637361 6.076083 9.569648 47 H 9.732980 8.522490 8.844961 10.720286 13.296943 48 H 7.762126 7.019093 6.718595 8.164631 12.005542 41 42 43 44 45 41 H 0.000000 42 H 6.041726 0.000000 43 H 10.428062 7.502825 0.000000 44 H 5.469773 4.164852 9.276175 0.000000 45 H 11.600082 9.199377 2.216064 10.211884 0.000000 46 H 8.518710 8.316802 4.798008 8.019319 4.297739 47 H 13.178016 11.238249 4.669568 11.580813 2.454944 48 H 10.580675 10.548146 6.334340 9.716901 4.959701 46 47 48 46 H 0.000000 47 H 4.958546 0.000000 48 H 2.479209 4.306123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932443 0.0607353 0.0593924 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7760351706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-83752.chk" B after Tr= -0.000292 -0.003460 0.000283 Rot= 1.000000 -0.000002 -0.000004 -0.000117 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2771. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3421 3124. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 487 435. Error on total polarization charges = 0.00901 SCF Done: E(RM06L) = -1795.28758063 A.U. after 10 cycles NFock= 10 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 -0.000220956 -0.000026826 -0.000087545 2 9 0.000166361 0.000033645 0.000034569 3 9 0.000117535 0.000016408 0.000049390 4 8 0.000034319 -0.000114768 0.000020546 5 7 -0.000081301 -0.000151068 -0.000000608 6 7 0.000057010 -0.000016446 0.000195861 7 7 -0.000011647 0.000113468 0.000212116 8 7 0.000156392 -0.000161219 -0.000124708 9 7 -0.000229772 -0.000063215 0.000157762 10 6 0.000098797 -0.000167262 -0.000058101 11 6 0.000043123 0.000173465 -0.000265466 12 6 -0.000100960 0.000120345 -0.000162140 13 6 0.000057256 0.000011895 -0.000183175 14 6 0.000028375 0.000119374 -0.000029177 15 6 0.000257162 -0.000158679 0.000096044 16 6 0.000051478 0.000040962 0.000059865 17 6 0.000142907 -0.000046932 0.000219227 18 6 -0.000112959 0.000094359 -0.000177347 19 6 -0.000007750 0.000027635 -0.000126426 20 6 -0.000077459 -0.000059498 0.000080559 21 6 0.000192993 0.000383580 -0.000118556 22 6 0.000064951 -0.000037999 0.000023817 23 6 -0.000157914 0.000008312 -0.000112342 24 6 0.000082965 0.000006059 -0.000110099 25 6 -0.000280077 -0.000018162 0.000101683 26 6 -0.000102182 0.000062825 -0.000271774 27 6 -0.000118214 -0.000103564 0.000217117 28 6 -0.000250525 -0.000017344 -0.000241964 29 6 0.000120120 -0.000027862 0.000365660 30 6 0.000029425 -0.000011070 0.000090955 31 6 0.000471759 0.000137549 -0.000306493 32 1 -0.000095646 -0.000116707 0.000134658 33 1 0.000013228 -0.000059412 -0.000013512 34 1 -0.000112869 -0.000061740 0.000107216 35 1 -0.000057138 0.000031371 0.000136611 36 1 -0.000123794 0.000027819 -0.000028799 37 1 0.000011295 -0.000036306 0.000010138 38 1 0.000007902 0.000078559 -0.000029696 39 1 0.000084176 -0.000011327 0.000008952 40 1 0.000004783 0.000003276 -0.000027872 41 1 -0.000010169 0.000007612 0.000042960 42 1 -0.000084121 -0.000071621 0.000040120 43 1 0.000006063 -0.000013816 -0.000028578 44 1 -0.000026964 0.000047394 -0.000002180 45 1 -0.000046610 -0.000014110 0.000109366 46 1 -0.000135505 -0.000015008 0.000046521 47 1 0.000076632 0.000021998 -0.000058464 48 1 0.000067525 0.000014054 0.000003308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471759 RMS 0.000124516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372058 RMS 0.000104084 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.91D-05 DEPred=-5.45D-05 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-02 DXNew= 5.0454D-01 2.1182D-01 Trust test= 7.17D-01 RLast= 7.06D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00245 0.00288 0.00442 0.00730 0.00750 Eigenvalues --- 0.01041 0.01173 0.01264 0.01445 0.01611 Eigenvalues --- 0.01674 0.01711 0.01758 0.01784 0.01801 Eigenvalues --- 0.01954 0.02044 0.02045 0.02121 0.02128 Eigenvalues --- 0.02145 0.02155 0.02171 0.02173 0.02188 Eigenvalues --- 0.02208 0.02215 0.02229 0.02235 0.02252 Eigenvalues --- 0.02258 0.02267 0.02275 0.02346 0.02431 Eigenvalues --- 0.02464 0.02521 0.02556 0.03861 0.04556 Eigenvalues --- 0.04883 0.05371 0.05534 0.05641 0.05682 Eigenvalues --- 0.05922 0.06565 0.07167 0.09253 0.12646 Eigenvalues --- 0.14889 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16021 0.16090 0.16900 Eigenvalues --- 0.17052 0.18471 0.19604 0.21937 0.22144 Eigenvalues --- 0.22341 0.22694 0.23270 0.23635 0.23887 Eigenvalues --- 0.24075 0.24175 0.24704 0.24817 0.24870 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25206 Eigenvalues --- 0.25712 0.26459 0.28197 0.28779 0.29390 Eigenvalues --- 0.29962 0.31836 0.32569 0.33425 0.34176 Eigenvalues --- 0.34324 0.34488 0.34549 0.34809 0.35071 Eigenvalues --- 0.35245 0.35352 0.35379 0.35421 0.35440 Eigenvalues --- 0.35542 0.35661 0.35793 0.35896 0.35955 Eigenvalues --- 0.36468 0.38712 0.41398 0.41776 0.42224 Eigenvalues --- 0.42890 0.42984 0.44066 0.45127 0.45272 Eigenvalues --- 0.46463 0.46680 0.46904 0.47059 0.47243 Eigenvalues --- 0.47598 0.47982 0.48332 0.48812 0.50871 Eigenvalues --- 0.52256 0.52692 0.54314 0.55641 0.58175 Eigenvalues --- 0.60729 0.64077 1.22222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.65288320D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57214 0.36925 0.11552 -0.05690 Iteration 1 RMS(Cart)= 0.01438504 RMS(Int)= 0.00002047 Iteration 2 RMS(Cart)= 0.00006277 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31968 -0.00013 0.00029 -0.00081 -0.00052 3.31916 R2 3.23228 0.00018 -0.00002 0.00041 0.00039 3.23267 R3 2.56511 0.00008 0.00004 0.00001 0.00005 2.56516 R4 2.53958 -0.00013 -0.00009 0.00004 -0.00005 2.53953 R5 2.66747 0.00002 0.00033 -0.00040 -0.00006 2.66741 R6 1.84058 0.00007 0.00004 0.00002 0.00006 1.84064 R7 2.57198 -0.00001 0.00057 -0.00083 -0.00026 2.57172 R8 2.73759 0.00018 -0.00005 0.00038 0.00034 2.73793 R9 2.54338 -0.00002 -0.00025 0.00029 0.00004 2.54342 R10 2.45868 -0.00018 0.00002 -0.00019 -0.00017 2.45851 R11 2.60430 -0.00029 0.00035 -0.00093 -0.00058 2.60372 R12 2.50926 0.00011 -0.00017 0.00037 0.00020 2.50947 R13 2.50418 -0.00015 0.00045 -0.00080 -0.00035 2.50383 R14 2.56193 -0.00028 0.00023 -0.00067 -0.00043 2.56150 R15 2.21000 -0.00028 0.00005 -0.00023 -0.00018 2.20982 R16 2.94540 -0.00011 0.00099 -0.00180 -0.00080 2.94460 R17 2.92121 0.00008 0.00024 -0.00008 0.00017 2.92138 R18 2.89118 -0.00037 -0.00004 -0.00086 -0.00090 2.89028 R19 2.88192 -0.00017 0.00015 -0.00065 -0.00050 2.88142 R20 2.83699 0.00000 0.00022 -0.00029 -0.00007 2.83692 R21 2.07036 0.00020 -0.00016 0.00070 0.00054 2.07089 R22 2.06702 -0.00001 -0.00004 0.00004 -0.00000 2.06702 R23 2.06098 0.00015 -0.00005 0.00031 0.00026 2.06124 R24 2.63637 -0.00017 -0.00021 0.00006 -0.00015 2.63623 R25 2.63985 -0.00031 0.00025 -0.00088 -0.00063 2.63923 R26 2.06184 -0.00012 -0.00005 -0.00018 -0.00023 2.06161 R27 2.06531 0.00012 -0.00001 0.00027 0.00026 2.06557 R28 2.06384 0.00004 -0.00005 0.00016 0.00011 2.06395 R29 2.61728 0.00005 -0.00010 0.00024 0.00014 2.61741 R30 2.62851 0.00009 -0.00008 0.00026 0.00018 2.62869 R31 2.04980 0.00004 -0.00004 0.00016 0.00012 2.04992 R32 2.60139 0.00006 -0.00015 0.00032 0.00018 2.60157 R33 2.76642 -0.00003 0.00014 -0.00027 -0.00013 2.76629 R34 2.62180 -0.00002 0.00017 -0.00027 -0.00011 2.62169 R35 2.04615 -0.00002 0.00004 -0.00010 -0.00006 2.04609 R36 2.62057 -0.00006 0.00017 -0.00034 -0.00017 2.62040 R37 2.04793 -0.00004 0.00008 -0.00019 -0.00011 2.04782 R38 2.04329 0.00009 0.00002 0.00015 0.00017 2.04346 R39 2.04236 -0.00002 0.00007 -0.00014 -0.00007 2.04229 R40 2.65432 -0.00019 0.00012 -0.00046 -0.00034 2.65398 R41 2.65354 -0.00033 0.00050 -0.00126 -0.00075 2.65279 R42 2.04263 0.00004 0.00013 -0.00010 0.00003 2.04266 R43 2.61429 0.00008 -0.00018 0.00038 0.00020 2.61449 R44 2.05115 0.00011 -0.00006 0.00030 0.00024 2.05139 R45 2.61630 0.00018 -0.00025 0.00064 0.00039 2.61669 R46 2.04922 0.00009 -0.00015 0.00039 0.00024 2.04946 R47 2.65498 -0.00022 0.00028 -0.00075 -0.00047 2.65451 R48 2.04984 0.00003 0.00001 0.00004 0.00005 2.04988 R49 2.65258 -0.00015 0.00013 -0.00041 -0.00028 2.65230 R50 2.05018 0.00000 0.00007 -0.00009 -0.00003 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Maximum Force 0.000372 0.000002 NO RMS Force 0.000104 0.000001 NO Maximum Displacement 0.056915 0.000006 NO RMS Displacement 0.014388 0.000004 NO Predicted change in Energy=-8.253409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760732 -1.455516 2.599250 2 9 0 -3.561137 -1.044018 1.722594 3 9 0 -6.947364 -0.997171 -1.518287 4 8 0 -0.804483 0.381262 -1.199891 5 7 0 -2.251068 2.000418 0.850954 6 7 0 1.598546 -1.025790 0.203738 7 7 0 -2.027936 2.783273 -0.239636 8 7 0 -3.925891 3.422514 0.829087 9 7 0 8.783207 0.609888 -1.736704 10 6 0 -1.522066 -0.151064 -0.107131 11 6 0 -0.843859 -1.505141 0.259670 12 6 0 -1.424049 0.833233 1.080912 13 6 0 -2.984688 -0.391733 -0.484098 14 6 0 -0.762606 -2.422491 -0.955579 15 6 0 0.515810 -1.311674 0.865947 16 6 0 -3.938607 -0.824224 0.437367 17 6 0 -3.437906 -0.173234 -1.786938 18 6 0 2.688355 -0.896494 1.036811 19 6 0 -5.271447 -1.034797 0.124906 20 6 0 -4.764818 -0.371689 -2.154254 21 6 0 -3.388064 2.387818 1.458126 22 6 0 2.416851 -1.092118 2.372211 23 6 0 -5.660167 -0.800398 -1.186073 24 6 0 3.995210 -0.575925 0.460402 25 6 0 -3.061676 3.615758 -0.197137 26 6 0 5.147637 -0.482390 1.257630 27 6 0 4.113915 -0.354900 -0.920793 28 6 0 6.376662 -0.177786 0.700072 29 6 0 5.338552 -0.050076 -1.490632 30 6 0 6.483001 0.041564 -0.683319 31 6 0 7.745261 0.353933 -1.262768 32 1 0 -1.483823 -1.967564 1.019631 33 1 0 -0.383309 1.152577 1.187320 34 1 0 -1.751106 0.379720 2.017458 35 1 0 -0.119195 -1.983889 -1.719672 36 1 0 -1.754467 -2.583014 -1.385936 37 1 0 -0.350029 -3.393538 -0.673195 38 1 0 -1.056253 1.319359 -1.272759 39 1 0 -2.715683 0.156853 -2.525969 40 1 0 -5.975914 -1.366493 0.877260 41 1 0 -5.104927 -0.199769 -3.168691 42 1 0 -3.767922 1.898036 2.344208 43 1 0 3.090801 -1.048192 3.215921 44 1 0 -3.183646 4.394828 -0.936452 45 1 0 5.085782 -0.652861 2.327923 46 1 0 3.225674 -0.426352 -1.538953 47 1 0 7.260320 -0.108985 1.325451 48 1 0 5.419390 0.119070 -2.559203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429042 0.000000 3 F 8.750939 4.687434 0.000000 4 O 4.500792 4.262802 6.303684 0.000000 5 N 4.906216 3.427044 6.054257 2.986677 0.000000 6 N 2.573922 5.378623 8.717727 3.118416 4.939266 7 N 5.814059 4.566094 6.334625 2.861570 1.360896 8 N 6.992359 4.569607 5.845774 4.807198 2.197241 9 N 9.350214 12.926136 15.813956 9.605428 11.418615 10 C 3.773230 2.881506 5.669313 1.411531 2.465409 11 C 2.837395 3.120318 6.377455 2.385452 3.823453 12 C 3.509557 2.915986 6.372850 2.406284 1.448848 13 C 4.966572 2.372185 4.139916 2.421399 2.836009 14 C 3.986529 4.111518 6.371767 2.814688 5.004118 15 C 1.756422 4.174564 7.841074 2.979411 4.315760 16 C 5.211148 1.357425 3.592646 3.735846 3.316240 17 C 6.205761 3.618048 3.614877 2.754452 3.618262 18 C 2.543512 6.288738 9.969240 4.339979 5.729270 19 C 6.533496 2.340481 2.347380 4.869710 4.343083 20 C 7.369002 4.114708 2.357793 4.142704 4.580077 21 C 5.769393 3.446360 5.743326 4.214998 1.345919 22 C 1.710653 6.013373 10.140685 5.030681 5.802367 23 C 7.482366 3.595222 1.343860 4.997417 4.859630 24 C 3.976204 7.675326 11.128009 5.168156 6.768017 25 C 6.938906 5.064419 6.174392 4.069693 2.089236 26 C 4.689548 8.739243 12.420135 6.497157 7.814765 27 C 4.984566 8.146705 11.096008 4.981011 7.014243 28 C 6.064498 10.027749 13.532264 7.449244 8.899722 29 C 6.297526 9.514054 12.322397 6.165019 8.203040 30 C 6.764678 10.385164 13.496327 7.313663 9.081578 31 C 8.183700 11.777152 14.756829 8.550019 10.349170 32 H 2.792028 2.379565 6.101882 3.302235 4.044997 33 H 3.178762 3.900018 7.418122 2.543834 2.078581 34 H 3.164792 2.321678 6.434160 3.353719 2.058484 35 H 4.439205 4.957774 6.902032 2.516690 5.198817 36 H 4.845533 3.910950 5.431260 3.118335 5.124269 37 H 3.962149 4.644488 7.069765 3.838366 5.918762 38 H 5.098414 4.564224 6.334965 0.974024 2.530135 39 H 6.399459 4.495239 4.500480 2.336991 3.875333 40 H 6.953818 2.578707 2.611275 5.840625 5.021082 41 H 8.321779 5.198146 2.598895 4.765248 5.398415 42 H 5.640928 3.014108 5.780133 4.862428 2.130994 43 H 2.444467 6.817502 11.098652 6.059371 6.589587 44 H 7.892137 6.065811 6.601344 4.673171 3.130131 45 H 4.407259 8.676903 12.637582 6.943350 7.940447 46 H 4.925429 7.555132 10.189061 4.124242 6.449463 47 H 6.758725 10.869037 14.516680 8.465149 9.754036 48 H 7.126855 10.016808 12.460582 6.375976 8.602591 6 7 8 9 10 6 N 0.000000 7 N 5.277964 0.000000 8 N 7.120243 2.270029 0.000000 9 N 7.619719 11.128595 13.267076 0.000000 10 C 3.255765 2.980569 4.407418 10.461033 0.000000 11 C 2.489628 4.476811 5.839943 10.056802 1.558214 12 C 3.655336 2.431293 3.609294 10.591361 1.545929 13 C 4.677732 3.325026 4.142318 11.876684 1.529473 14 C 2.978225 5.404961 6.881532 10.046294 2.540871 15 C 1.300987 4.945861 6.491733 8.877841 2.539061 16 C 5.545744 4.137999 4.264785 12.985678 2.566962 17 C 5.482289 3.622581 4.473379 12.246282 2.548075 18 C 1.377829 6.116649 7.902229 6.863585 4.426276 19 C 6.870451 5.023039 4.708929 14.272488 3.859104 20 C 6.817652 4.594570 4.898989 13.589953 3.841201 21 C 6.171911 2.211048 1.324969 12.708573 3.518224 22 C 2.318685 6.449537 7.936844 7.765984 4.748451 23 C 7.394004 5.189561 4.990148 14.522506 4.325463 24 C 2.451990 6.931994 8.880725 5.399847 5.562638 25 C 6.589563 1.327953 1.355487 12.316931 4.070313 26 C 3.741928 8.024662 9.887408 4.834923 6.815959 27 C 2.835797 6.930687 9.053695 4.837233 5.698059 28 C 4.878099 8.960367 10.914274 3.514224 7.939911 29 C 4.220255 7.991119 10.162178 3.515929 6.999454 30 C 5.077796 8.952645 11.048222 2.592983 8.028088 31 C 6.468105 10.122444 12.247768 1.169385 9.352747 32 H 3.324698 4.944923 5.920553 10.938581 2.137926 33 H 3.104910 2.720325 4.222656 9.636880 2.161447 34 H 4.060198 3.308803 3.924348 11.185637 2.201833 35 H 2.751017 5.344121 7.086345 9.272580 2.815596 36 H 4.024265 5.494163 6.759273 11.016363 2.757487 37 H 3.189387 6.415321 7.842334 10.028683 3.493958 38 H 3.837671 2.038273 4.132293 9.875908 1.933343 39 H 5.240469 3.549421 4.835860 11.534845 2.714831 40 H 7.611974 5.835628 5.209559 15.118550 4.720493 41 H 7.549314 5.190933 5.522073 13.985222 4.713005 42 H 6.475287 3.238433 2.155128 13.260619 3.905348 43 H 3.361633 7.267907 8.655527 7.725362 5.755524 44 H 7.317956 2.101981 2.147894 12.576635 4.910575 45 H 4.100251 8.306886 10.003271 5.637968 7.060095 46 H 2.458423 6.292085 8.459684 5.656773 4.966582 47 H 5.844182 9.853240 11.740919 3.494676 8.898560 48 H 4.852154 8.242635 10.475091 3.497524 7.366780 11 12 13 14 15 11 C 0.000000 12 C 2.545398 0.000000 13 C 2.525077 2.526933 0.000000 14 C 1.524783 3.896735 3.046952 0.000000 15 C 1.501233 2.899981 3.862951 2.487211 0.000000 16 C 3.173750 3.079662 1.395030 3.818605 4.501458 17 C 3.562536 3.645979 1.396618 3.592707 4.895479 18 C 3.667552 4.461588 5.895029 4.267015 2.218451 19 C 4.454540 4.382460 2.452282 4.839710 5.841074 20 C 4.741905 4.804048 2.441042 4.654064 6.155502 21 C 4.802542 2.533057 3.414799 5.988161 5.410836 22 C 3.907128 4.486306 6.150257 4.790932 2.435363 23 C 5.077761 5.074709 2.796063 5.164341 6.528007 24 C 4.931564 5.633749 7.045919 5.296378 3.579388 25 C 5.599196 3.472417 4.018490 6.505491 6.181273 26 C 6.159543 6.704413 8.317244 6.602519 4.721753 27 C 5.224564 6.007290 7.112117 5.296847 4.129675 28 C 7.354709 7.875169 9.438373 7.664791 5.971834 29 C 6.588093 7.288748 8.390838 6.568010 5.513976 30 C 7.547476 8.140067 9.479692 7.657970 6.311802 31 C 8.918910 9.476224 10.783976 8.954702 7.718202 32 H 1.095869 2.802105 2.645192 2.151410 2.110057 33 H 2.852386 1.093821 3.456256 4.185331 2.642769 34 H 2.732328 1.090760 2.893898 4.203388 3.053801 35 H 2.161511 4.181159 3.503234 1.090956 2.746002 36 H 2.167726 4.226732 2.669919 1.093053 3.441139 37 H 2.163366 4.700640 3.998502 1.092197 2.729981 38 H 3.220442 2.431330 2.696049 3.766732 3.737349 39 H 3.745094 3.890424 2.131325 3.596338 4.909604 40 H 5.170941 5.059619 3.427957 5.626101 6.491965 41 H 5.622665 5.716213 3.426267 5.356689 7.007661 42 H 4.947429 2.867657 3.722340 6.211882 5.553184 43 H 4.942649 5.336843 7.143714 5.842847 3.496053 44 H 6.458710 4.455434 4.812003 7.234475 7.035536 45 H 6.337562 6.792747 8.550329 6.936614 4.843145 46 H 4.578202 5.483628 6.299406 4.497918 3.729706 47 H 8.292338 8.738756 10.407430 8.655793 6.866296 48 H 7.057790 7.784159 8.671534 6.873734 6.150104 16 17 18 19 20 16 C 0.000000 17 C 2.371081 0.000000 18 C 6.654411 6.784375 0.000000 19 C 1.385076 2.785554 8.013062 0.000000 20 C 2.757519 1.391043 8.124537 2.427129 0.000000 21 C 3.415005 4.134237 6.920049 4.127821 4.749697 22 C 6.648852 7.240238 1.376691 8.010218 8.519640 23 C 2.366409 2.385962 8.639923 1.387340 1.386656 24 C 7.937735 7.775855 1.463858 9.284076 9.144191 25 C 4.570016 4.126194 7.412551 5.158921 4.757177 26 C 9.129596 9.114633 2.503660 10.495025 10.483796 27 C 8.179730 7.603500 2.481483 9.467881 8.964017 28 C 10.338843 10.124771 3.772736 11.693747 11.502928 29 C 9.506954 8.782322 3.758714 10.777371 10.130247 30 C 10.517388 9.984413 4.270613 11.831265 11.351117 31 C 11.865551 11.207850 5.694202 13.163925 12.562777 32 H 2.769878 3.861980 4.307500 4.002085 4.835834 33 H 4.136462 4.464813 3.695466 5.459600 5.717265 34 H 2.954882 4.198153 4.722204 4.239742 5.200986 35 H 4.537130 3.781116 4.082030 5.554182 4.936584 36 H 3.344883 2.966784 5.334110 4.129015 3.813461 37 H 4.551112 4.598453 4.288489 5.515522 5.551168 38 H 3.978372 2.857357 4.926074 5.026269 4.170148 39 H 3.352524 1.084772 6.557939 3.870284 2.148600 40 H 2.153643 3.868243 8.678475 1.082743 3.412691 41 H 3.841081 2.165388 8.882957 3.401879 1.083658 42 H 3.328044 4.633081 7.155571 3.973336 5.136303 43 H 7.561951 8.271528 2.221147 8.915254 9.539769 44 H 5.449389 4.653511 8.146916 5.913224 5.167478 45 H 9.221886 9.477098 2.733859 10.595818 10.826047 46 H 7.442518 6.672995 2.672884 8.679845 8.014334 47 H 11.256831 11.141954 4.648263 12.623139 12.521234 48 H 9.871239 8.895703 4.628309 11.082863 10.204064 21 22 23 24 25 21 C 0.000000 22 C 6.829534 0.000000 23 C 4.724295 8.830895 0.000000 24 C 8.018227 2.532328 9.797325 0.000000 25 C 2.086687 7.666805 5.218485 8.234210 0.000000 26 C 9.007580 3.011852 11.085191 1.404425 9.289995 27 C 8.334353 3.777221 9.787825 1.403796 8.232795 28 C 10.124566 4.394560 12.199608 2.426369 10.211669 29 C 9.528501 4.954165 11.028489 2.426442 9.256095 30 C 10.369601 5.211053 12.182700 2.806866 10.203534 31 C 11.640055 6.610303 13.455254 4.230465 11.338650 32 H 4.773653 4.220324 4.865106 5.680598 5.928207 33 H 3.260017 3.779354 6.106745 4.763146 3.893281 34 H 2.650461 4.434413 5.189995 6.029745 4.134485 35 H 6.316306 4.895947 5.691023 4.864506 6.506332 36 H 5.955376 5.809160 4.297925 6.363659 6.445682 37 H 6.869954 4.714516 5.931693 5.301424 7.530598 38 H 3.746556 5.582426 5.069212 5.666853 3.232977 39 H 4.615443 7.203818 3.373668 7.381833 4.184159 40 H 4.596654 8.529283 2.162753 10.011098 5.871110 41 H 5.572312 9.384830 2.144719 9.804301 5.250072 42 H 1.081351 6.869732 4.829599 8.362740 3.147664 43 H 7.541333 1.080734 9.798898 2.938346 8.441231 44 H 3.131114 8.509958 5.760715 8.842825 1.080931 45 H 9.044797 2.705199 11.306872 2.164001 9.538245 46 H 7.787398 4.049031 8.900708 2.147552 7.594070 47 H 10.937994 5.051876 13.180470 3.409881 11.078610 48 H 9.942706 5.899243 11.202120 3.410180 9.472839 26 27 28 29 30 26 C 0.000000 27 C 2.414615 0.000000 28 C 1.383530 2.789014 0.000000 29 C 2.788600 1.384691 2.427584 0.000000 30 C 2.413506 2.413741 1.404704 1.403537 0.000000 31 C 3.714767 3.715652 2.451231 2.450999 1.423600 32 H 6.799900 6.140081 8.068001 7.518176 8.390883 33 H 5.767966 5.190534 6.906843 6.430979 7.202767 34 H 6.993800 6.600868 8.252692 7.921785 8.672316 35 H 6.233647 4.605544 7.163332 5.794748 6.983229 36 H 7.683756 6.294343 8.732228 7.532440 8.673982 37 H 6.513617 5.405685 7.581246 6.648827 7.647897 38 H 6.938114 5.445884 7.834649 6.543420 7.669455 39 H 8.749632 7.034336 9.653499 8.123142 9.382134 40 H 11.165112 10.298590 12.410904 11.634303 12.634975 41 H 11.170823 9.490214 12.115886 10.578495 11.853919 42 H 9.291624 8.823792 10.484503 10.071197 10.848679 43 H 2.895792 4.317386 4.228946 5.310392 5.281919 44 H 9.900077 8.707155 10.723175 9.627676 10.604671 45 H 1.085547 3.404037 2.131189 3.874094 3.391464 46 H 3.393813 1.084527 3.873466 2.146665 3.400181 47 H 2.146500 3.873752 1.084751 3.409837 2.159178 48 H 3.873477 2.147860 3.409892 1.084892 2.157827 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.527275 3.312783 0.000000 34 H 10.046967 2.564535 1.776881 0.000000 35 H 8.217290 3.060433 4.284598 4.713377 0.000000 36 H 9.944127 2.497755 4.738815 4.512305 1.773258 37 H 8.940071 2.486876 4.912209 4.841499 1.770737 38 H 8.854309 4.030103 2.555907 3.491600 3.462550 39 H 10.538779 4.312992 4.496660 4.650033 3.460439 40 H 13.993221 4.534362 6.141587 4.711509 6.436333 41 H 13.002557 5.812016 6.564857 6.203230 5.490015 42 H 12.163384 4.681290 3.653725 2.545505 6.700572 43 H 6.609736 5.157143 4.585635 5.188383 5.961517 44 H 11.656600 6.869911 4.781682 5.186409 7.119854 45 H 4.580342 6.826403 5.871247 6.921391 6.726548 46 H 4.594757 5.576831 4.790651 6.169778 3.694149 47 H 2.673638 8.944712 7.748270 9.051161 8.200323 48 H 2.673122 8.050866 6.983974 8.510569 5.983576 36 37 38 39 40 36 H 0.000000 37 H 1.771269 0.000000 38 H 3.965958 4.803085 0.000000 39 H 3.119372 4.651276 2.382365 0.000000 40 H 4.941922 6.177654 6.003287 4.952944 0.000000 41 H 4.481479 6.247937 4.721660 2.499752 4.299951 42 H 6.168289 6.984803 4.557463 5.278025 4.205272 43 H 6.856340 5.697824 6.553747 8.254495 9.368884 44 H 7.136866 8.292004 3.754652 4.550382 6.654256 45 H 8.019180 6.787199 7.387771 9.223815 11.179214 46 H 5.429218 4.726456 4.631767 6.050955 9.559873 47 H 9.733388 8.526447 8.829284 10.696950 13.303387 48 H 7.755130 7.012963 6.710408 8.135229 11.994546 41 42 43 44 45 41 H 0.000000 42 H 6.048175 0.000000 43 H 10.423678 7.515466 0.000000 44 H 5.457521 4.163901 9.286406 0.000000 45 H 11.587434 9.213871 2.219184 10.223441 0.000000 46 H 8.491543 8.330193 4.797261 8.042771 4.296981 47 H 13.156934 11.255582 4.673422 11.596420 2.455477 48 H 10.546772 10.564794 6.335368 9.743082 4.958949 46 47 48 46 H 0.000000 47 H 4.958216 0.000000 48 H 2.480078 4.304831 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2928818 0.0607030 0.0594454 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.1121801361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= 0.000547 0.000258 -0.001487 Rot= 1.000000 -0.000172 0.000049 0.000023 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3606 778. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 816 242. Error on total polarization charges = 0.00901 SCF Done: E(RM06L) = -1795.28758545 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000056856 0.000028976 -0.000070165 2 9 0.000069472 0.000117612 0.000046651 3 9 0.000091596 0.000030006 0.000037441 4 8 -0.000010584 0.000290011 -0.000023259 5 7 0.000105435 0.000015277 0.000144037 6 7 -0.000066191 -0.000028563 0.000128692 7 7 -0.000124985 -0.000062420 -0.000015010 8 7 0.000317964 -0.000162207 -0.000048689 9 7 -0.000124594 -0.000007187 -0.000038613 10 6 0.000041127 -0.000046188 0.000023919 11 6 0.000016629 -0.000041017 -0.000052586 12 6 -0.000112473 0.000015737 0.000036332 13 6 -0.000074262 -0.000015383 -0.000029713 14 6 -0.000000901 -0.000086110 -0.000076775 15 6 -0.000030665 0.000074956 0.000042886 16 6 -0.000028413 -0.000020563 -0.000006652 17 6 -0.000033357 0.000038082 -0.000016456 18 6 -0.000060628 0.000005437 0.000017720 19 6 0.000077635 0.000020944 0.000031002 20 6 0.000007991 -0.000024564 0.000038068 21 6 -0.000120874 -0.000145879 0.000141754 22 6 0.000103177 -0.000004902 -0.000002710 23 6 -0.000124788 -0.000024887 -0.000107093 24 6 0.000080394 -0.000013712 0.000047093 25 6 -0.000023070 0.000271199 -0.000232069 26 6 0.000031933 0.000038619 -0.000060135 27 6 0.000025593 -0.000008463 -0.000154238 28 6 -0.000093276 -0.000027098 0.000028801 29 6 -0.000046245 -0.000020383 0.000131259 30 6 -0.000054479 0.000022032 -0.000151834 31 6 0.000196065 0.000005729 0.000129964 32 1 -0.000016296 -0.000017585 0.000015912 33 1 0.000034524 -0.000040864 0.000011876 34 1 -0.000046773 -0.000051183 0.000048839 35 1 -0.000000635 0.000016677 0.000018506 36 1 0.000027756 -0.000014992 0.000004411 37 1 0.000011460 0.000002441 -0.000022265 38 1 -0.000040324 -0.000073662 -0.000059534 39 1 0.000018729 0.000000977 0.000025151 40 1 -0.000011373 -0.000004760 -0.000006640 41 1 -0.000010300 0.000003466 -0.000006374 42 1 -0.000014732 -0.000091801 0.000013530 43 1 0.000035628 -0.000026790 0.000000280 44 1 0.000004168 0.000041612 -0.000028262 45 1 -0.000013151 0.000005313 0.000042330 46 1 0.000009942 0.000008746 0.000020656 47 1 0.000025748 -0.000000037 0.000015036 48 1 0.000007261 0.000007349 -0.000033076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317964 RMS 0.000076014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295191 RMS 0.000061202 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.82D-06 DEPred=-8.25D-06 R= 5.84D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 5.0454D-01 1.1142D-01 Trust test= 5.84D-01 RLast= 3.71D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 0 Eigenvalues --- 0.00254 0.00395 0.00441 0.00673 0.00739 Eigenvalues --- 0.00964 0.01113 0.01260 0.01456 0.01603 Eigenvalues --- 0.01676 0.01705 0.01759 0.01801 0.01898 Eigenvalues --- 0.01957 0.02044 0.02044 0.02121 0.02129 Eigenvalues --- 0.02150 0.02171 0.02171 0.02174 0.02190 Eigenvalues --- 0.02208 0.02215 0.02230 0.02236 0.02257 Eigenvalues --- 0.02261 0.02272 0.02314 0.02375 0.02433 Eigenvalues --- 0.02471 0.02519 0.02768 0.03853 0.04677 Eigenvalues --- 0.04932 0.05385 0.05553 0.05642 0.05683 Eigenvalues --- 0.05917 0.06549 0.07514 0.09266 0.12666 Eigenvalues --- 0.14945 0.15870 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16028 0.16039 0.16802 Eigenvalues --- 0.17317 0.18904 0.19680 0.21854 0.21948 Eigenvalues --- 0.22337 0.22664 0.23000 0.23426 0.23662 Eigenvalues --- 0.24061 0.24379 0.24607 0.24805 0.24864 Eigenvalues --- 0.24972 0.24999 0.25000 0.25000 0.25350 Eigenvalues --- 0.26174 0.27672 0.28120 0.28820 0.29529 Eigenvalues --- 0.30355 0.32068 0.32794 0.33383 0.34071 Eigenvalues --- 0.34325 0.34494 0.34544 0.34795 0.35048 Eigenvalues --- 0.35204 0.35367 0.35378 0.35418 0.35502 Eigenvalues --- 0.35551 0.35661 0.35786 0.35896 0.36057 Eigenvalues --- 0.36593 0.39089 0.41393 0.41533 0.42225 Eigenvalues --- 0.42836 0.42925 0.43705 0.44988 0.45528 Eigenvalues --- 0.46430 0.46680 0.46887 0.47025 0.47156 Eigenvalues --- 0.47554 0.48016 0.48453 0.48657 0.51184 Eigenvalues --- 0.52220 0.52729 0.54266 0.55554 0.58810 Eigenvalues --- 0.60898 0.64149 1.21998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.09368272D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13560 -0.17937 -0.22521 0.06495 0.20404 Iteration 1 RMS(Cart)= 0.00448966 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31916 -0.00003 0.00099 -0.00122 -0.00023 3.31892 R2 3.23267 0.00009 0.00109 -0.00096 0.00013 3.23280 R3 2.56516 0.00005 0.00093 -0.00094 -0.00001 2.56516 R4 2.53953 -0.00010 -0.00137 0.00137 0.00000 2.53953 R5 2.66741 0.00012 -0.00137 0.00148 0.00011 2.66752 R6 1.84064 -0.00006 -0.00002 -0.00001 -0.00003 1.84061 R7 2.57172 0.00015 -0.00053 0.00054 0.00001 2.57173 R8 2.73793 -0.00018 -0.00061 0.00057 -0.00004 2.73788 R9 2.54342 -0.00011 0.00096 -0.00104 -0.00008 2.54334 R10 2.45851 -0.00008 -0.00113 0.00110 -0.00003 2.45848 R11 2.60372 -0.00001 -0.00087 0.00074 -0.00013 2.60359 R12 2.50947 -0.00003 0.00036 -0.00033 0.00003 2.50949 R13 2.50383 0.00005 -0.00148 0.00146 -0.00002 2.50381 R14 2.56150 0.00004 -0.00072 0.00066 -0.00006 2.56144 R15 2.20982 -0.00010 -0.00034 0.00029 -0.00006 2.20976 R16 2.94460 0.00007 -0.00018 -0.00001 -0.00018 2.94442 R17 2.92138 -0.00009 0.00000 -0.00006 -0.00006 2.92132 R18 2.89028 -0.00000 -0.00025 0.00004 -0.00021 2.89007 R19 2.88142 0.00010 -0.00026 0.00024 -0.00002 2.88140 R20 2.83692 0.00002 -0.00041 0.00042 0.00001 2.83693 R21 2.07089 0.00003 0.00076 -0.00061 0.00015 2.07104 R22 2.06702 0.00002 0.00020 -0.00018 0.00001 2.06703 R23 2.06124 0.00008 0.00026 -0.00015 0.00011 2.06134 R24 2.63623 -0.00009 -0.00032 0.00026 -0.00006 2.63616 R25 2.63923 -0.00002 -0.00041 0.00024 -0.00017 2.63905 R26 2.06161 -0.00001 -0.00020 0.00015 -0.00006 2.06155 R27 2.06557 -0.00003 0.00016 -0.00012 0.00004 2.06561 R28 2.06395 -0.00000 0.00010 -0.00008 0.00002 2.06398 R29 2.61741 -0.00004 -0.00006 0.00007 0.00001 2.61743 R30 2.62869 0.00002 -0.00015 0.00022 0.00007 2.62876 R31 2.04992 -0.00001 0.00017 -0.00014 0.00002 2.04995 R32 2.60157 -0.00004 0.00007 -0.00004 0.00003 2.60160 R33 2.76629 0.00005 -0.00004 0.00005 0.00001 2.76630 R34 2.62169 0.00006 0.00012 -0.00013 -0.00001 2.62169 R35 2.04609 0.00001 -0.00002 0.00001 -0.00001 2.04608 R36 2.62040 0.00000 0.00003 -0.00008 -0.00005 2.62035 R37 2.04782 0.00001 -0.00002 -0.00000 -0.00002 2.04779 R38 2.04346 0.00005 0.00025 -0.00017 0.00007 2.04353 R39 2.04229 0.00002 -0.00001 0.00001 -0.00000 2.04229 R40 2.65398 -0.00003 -0.00066 0.00058 -0.00008 2.65390 R41 2.65279 0.00008 -0.00067 0.00054 -0.00013 2.65266 R42 2.04266 0.00005 -0.00003 0.00008 0.00005 2.04271 R43 2.61449 -0.00007 0.00016 -0.00015 0.00001 2.61450 R44 2.05139 0.00004 0.00044 -0.00036 0.00008 2.05147 R45 2.61669 -0.00005 0.00024 -0.00017 0.00007 2.61676 R46 2.04946 -0.00002 0.00025 -0.00021 0.00004 2.04950 R47 2.65451 0.00002 -0.00056 0.00046 -0.00009 2.65441 R48 2.04988 0.00003 0.00017 -0.00014 0.00003 2.04991 R49 2.65230 -0.00001 -0.00041 0.00034 -0.00007 2.65223 R50 2.05015 0.00003 0.00013 -0.00011 0.00001 2.05016 R51 2.69021 0.00003 0.00088 -0.00073 0.00015 2.69036 A1 1.55742 0.00004 -0.00081 0.00082 0.00001 1.55743 A2 1.86474 0.00003 -0.00002 -0.00006 -0.00008 1.86466 A3 2.09096 -0.00007 -0.00048 0.00041 -0.00007 2.09089 A4 1.91182 0.00006 -0.00039 0.00041 0.00003 1.91185 A5 2.26853 -0.00000 0.00066 -0.00073 -0.00007 2.26846 A6 1.95103 0.00009 0.00071 -0.00065 0.00006 1.95108 A7 1.77965 0.00011 -0.00085 0.00090 0.00005 1.77970 A8 1.78438 0.00030 -0.00091 0.00106 0.00015 1.78454 A9 1.86366 0.00008 -0.00011 0.00038 0.00028 1.86393 A10 1.89927 0.00003 -0.00049 0.00052 0.00003 1.89930 A11 1.93338 -0.00001 -0.00011 0.00014 0.00003 1.93340 A12 1.92281 -0.00011 0.00060 -0.00057 0.00003 1.92284 A13 1.91506 0.00008 -0.00123 0.00113 -0.00010 1.91496 A14 1.92861 -0.00006 0.00130 -0.00155 -0.00025 1.92836 A15 1.93734 0.00011 -0.00116 0.00112 -0.00004 1.93730 A16 1.95765 -0.00011 -0.00052 0.00041 -0.00010 1.95755 A17 1.85017 -0.00001 0.00009 -0.00005 0.00004 1.85021 A18 1.92958 0.00001 -0.00044 0.00051 0.00007 1.92966 A19 1.90705 -0.00002 0.00157 -0.00154 0.00003 1.90708 A20 1.87887 0.00001 0.00061 -0.00060 0.00000 1.87888 A21 1.93345 -0.00015 0.00036 -0.00051 -0.00014 1.93331 A22 1.90007 0.00003 0.00052 -0.00045 0.00006 1.90013 A23 1.87557 0.00010 0.00036 -0.00027 0.00009 1.87566 A24 1.89755 0.00004 -0.00168 0.00165 -0.00003 1.89752 A25 1.95639 -0.00000 0.00033 -0.00037 -0.00004 1.95635 A26 1.89986 -0.00001 0.00014 -0.00008 0.00006 1.89992 A27 2.14111 -0.00025 0.00100 -0.00133 -0.00033 2.14078 A28 2.11254 0.00019 -0.00097 0.00116 0.00019 2.11273 A29 2.02950 0.00006 -0.00001 0.00014 0.00013 2.02963 A30 1.92598 -0.00004 -0.00187 0.00171 -0.00017 1.92581 A31 1.93242 0.00003 0.00003 -0.00004 -0.00001 1.93241 A32 1.92726 0.00002 0.00051 -0.00042 0.00009 1.92735 A33 1.89489 0.00001 0.00050 -0.00047 0.00003 1.89493 A34 1.89203 0.00000 0.00033 -0.00032 0.00001 1.89204 A35 1.89021 -0.00002 0.00055 -0.00050 0.00005 1.89025 A36 1.98695 -0.00006 0.00017 -0.00015 0.00002 1.98698 A37 2.11096 0.00007 0.00041 -0.00028 0.00013 2.11109 A38 2.18526 -0.00001 -0.00060 0.00044 -0.00015 2.18510 A39 2.07768 -0.00011 0.00008 -0.00025 -0.00016 2.07752 A40 2.04493 0.00011 -0.00003 0.00027 0.00023 2.04516 A41 2.16052 -0.00000 -0.00004 -0.00004 -0.00008 2.16044 A42 2.13360 -0.00004 -0.00007 0.00000 -0.00007 2.13352 A43 2.05679 -0.00001 -0.00153 0.00151 -0.00002 2.05676 A44 2.09279 0.00005 0.00161 -0.00151 0.00010 2.09288 A45 2.00112 -0.00001 -0.00035 0.00032 -0.00002 2.00110 A46 2.08128 0.00004 -0.00124 0.00111 -0.00013 2.08115 A47 2.20078 -0.00003 0.00159 -0.00143 0.00015 2.20093 A48 2.04554 -0.00000 0.00042 -0.00042 0.00001 2.04555 A49 2.11287 0.00001 0.00019 -0.00017 0.00002 2.11289 A50 2.12477 -0.00001 -0.00061 0.00059 -0.00002 2.12475 A51 2.06651 0.00000 0.00054 -0.00053 0.00001 2.06653 A52 2.12227 0.00001 0.00039 -0.00040 -0.00001 2.12226 A53 2.09441 -0.00001 -0.00094 0.00093 -0.00001 2.09440 A54 1.93212 -0.00020 0.00087 -0.00096 -0.00009 1.93203 A55 2.13654 0.00005 -0.00037 0.00043 0.00006 2.13659 A56 2.21448 0.00015 -0.00047 0.00051 0.00004 2.21452 A57 1.92821 -0.00006 0.00028 -0.00034 -0.00007 1.92815 A58 2.10452 0.00005 0.00034 -0.00029 0.00005 2.10458 A59 2.25043 0.00001 -0.00062 0.00063 0.00001 2.25044 A60 2.06831 -0.00001 0.00031 -0.00034 -0.00004 2.06827 A61 2.08418 0.00002 0.00054 -0.00050 0.00004 2.08422 A62 2.13070 -0.00001 -0.00085 0.00084 -0.00000 2.13069 A63 2.12190 -0.00005 0.00120 -0.00106 0.00014 2.12204 A64 2.09138 0.00004 -0.00112 0.00104 -0.00008 2.09131 A65 2.06990 0.00001 -0.00008 0.00001 -0.00007 2.06984 A66 2.01658 -0.00027 0.00127 -0.00141 -0.00014 2.01644 A67 2.11505 0.00013 -0.00040 0.00051 0.00010 2.11515 A68 2.15152 0.00014 -0.00087 0.00091 0.00004 2.15156 A69 2.11161 0.00000 0.00011 -0.00007 0.00004 2.11165 A70 2.09724 -0.00001 -0.00059 0.00053 -0.00006 2.09719 A71 2.07433 0.00001 0.00047 -0.00046 0.00001 2.07434 A72 2.11104 -0.00003 -0.00054 0.00050 -0.00004 2.11100 A73 2.07279 0.00001 -0.00129 0.00120 -0.00009 2.07270 A74 2.09935 0.00003 0.00183 -0.00170 0.00013 2.09948 A75 2.09268 0.00002 0.00063 -0.00051 0.00011 2.09279 A76 2.10050 -0.00000 0.00073 -0.00068 0.00005 2.10054 A77 2.09001 -0.00001 -0.00136 0.00120 -0.00016 2.08985 A78 2.09303 0.00003 0.00121 -0.00104 0.00018 2.09321 A79 2.10083 -0.00001 0.00018 -0.00020 -0.00002 2.10081 A80 2.08933 -0.00002 -0.00140 0.00124 -0.00016 2.08917 A81 2.08811 -0.00002 -0.00133 0.00110 -0.00023 2.08788 A82 2.09699 -0.00004 0.00040 -0.00034 0.00006 2.09705 A83 2.09809 0.00006 0.00092 -0.00076 0.00016 2.09825 A84 3.13959 0.00020 -0.00037 0.00316 0.00279 3.14239 A85 3.14215 -0.00001 0.00010 -0.00023 -0.00013 3.14202 D1 0.00749 -0.00001 -0.00004 -0.00010 -0.00014 0.00735 D2 -3.12931 -0.00002 0.00284 -0.00259 0.00026 -3.12905 D3 -0.00689 0.00001 0.00003 0.00017 0.00021 -0.00668 D4 3.14083 0.00002 0.00024 0.00006 0.00029 3.14113 D5 -2.87263 0.00002 0.00426 -0.00580 -0.00153 -2.87416 D6 -0.79749 -0.00005 0.00465 -0.00598 -0.00133 -0.79882 D7 1.32605 -0.00012 0.00587 -0.00748 -0.00160 1.32445 D8 3.00729 0.00002 -0.00096 0.00063 -0.00034 3.00695 D9 0.01466 0.00005 0.00022 0.00011 0.00033 0.01500 D10 -1.03309 -0.00000 0.00137 -0.00131 0.00006 -1.03303 D11 1.05261 -0.00003 -0.00015 0.00013 -0.00002 1.05259 D12 3.10759 0.00003 0.00050 -0.00036 0.00014 3.10773 D13 1.92495 -0.00004 -0.00023 -0.00053 -0.00076 1.92419 D14 -2.27254 -0.00007 -0.00174 0.00090 -0.00084 -2.27338 D15 -0.21756 -0.00001 -0.00110 0.00042 -0.00068 -0.21824 D16 -0.02135 -0.00005 -0.00016 -0.00011 -0.00027 -0.02162 D17 3.13098 -0.00005 -0.00233 0.00137 -0.00096 3.13002 D18 -2.99408 -0.00001 0.00133 -0.00084 0.00049 -2.99359 D19 0.15826 -0.00001 -0.00084 0.00064 -0.00020 0.15806 D20 -0.00579 0.00001 0.00003 0.00001 0.00004 -0.00575 D21 3.13077 0.00001 -0.00299 0.00261 -0.00038 3.13039 D22 0.00029 -0.00000 -0.00001 0.00014 0.00013 0.00043 D23 3.14087 -0.00001 0.00042 -0.00055 -0.00013 3.14075 D24 -0.00383 -0.00004 -0.00026 -0.00005 -0.00031 -0.00414 D25 3.12906 -0.00002 -0.00050 0.00030 -0.00020 3.12886 D26 0.01748 0.00003 -0.00001 0.00009 0.00008 0.01756 D27 -3.13545 0.00003 0.00229 -0.00148 0.00080 -3.13465 D28 -0.00834 0.00000 0.00017 -0.00002 0.00015 -0.00819 D29 -3.14103 -0.00001 0.00041 -0.00037 0.00004 -3.14098 D30 -0.94896 0.00001 0.00470 -0.00390 0.00080 -0.94816 D31 1.21928 0.00003 0.00287 -0.00208 0.00079 1.22007 D32 -3.01793 -0.00002 0.00338 -0.00262 0.00076 -3.01717 D33 -3.00872 -0.00001 0.00502 -0.00443 0.00059 -3.00813 D34 -0.84048 0.00001 0.00320 -0.00261 0.00058 -0.83990 D35 1.20550 -0.00005 0.00371 -0.00316 0.00055 1.20605 D36 1.14735 0.00009 0.00382 -0.00287 0.00095 1.14830 D37 -2.96760 0.00011 0.00199 -0.00105 0.00094 -2.96666 D38 -0.92161 0.00005 0.00250 -0.00159 0.00091 -0.92070 D39 1.28329 -0.00009 -0.00078 -0.00464 -0.00542 1.27787 D40 -0.80392 -0.00006 -0.00058 -0.00481 -0.00539 -0.80931 D41 -2.90504 -0.00007 0.00015 -0.00558 -0.00543 -2.91047 D42 -2.96221 -0.00004 -0.00085 -0.00420 -0.00505 -2.96727 D43 1.23376 -0.00001 -0.00065 -0.00437 -0.00502 1.22874 D44 -0.86736 -0.00002 0.00008 -0.00514 -0.00506 -0.87242 D45 -0.84316 -0.00005 -0.00114 -0.00418 -0.00532 -0.84848 D46 -2.93037 -0.00002 -0.00094 -0.00435 -0.00529 -2.93566 D47 1.25170 -0.00003 -0.00021 -0.00512 -0.00533 1.24637 D48 -3.06034 0.00014 -0.00226 0.00736 0.00510 -3.05525 D49 0.07081 0.00011 0.00058 0.00422 0.00480 0.07561 D50 1.16951 0.00000 -0.00130 0.00610 0.00479 1.17431 D51 -1.98251 -0.00003 0.00153 0.00296 0.00450 -1.97802 D52 -0.95413 0.00013 -0.00208 0.00707 0.00499 -0.94914 D53 2.17703 0.00010 0.00075 0.00394 0.00469 2.18172 D54 1.11896 -0.00003 -0.00024 -0.00033 -0.00057 1.11839 D55 -0.97942 -0.00003 0.00033 -0.00083 -0.00050 -0.97991 D56 -3.07276 -0.00004 -0.00071 0.00010 -0.00061 -3.07337 D57 -1.06515 0.00002 0.00159 -0.00205 -0.00046 -1.06561 D58 3.11966 0.00002 0.00216 -0.00255 -0.00039 3.11928 D59 1.02632 0.00001 0.00112 -0.00162 -0.00050 1.02582 D60 -3.12993 0.00001 0.00014 -0.00067 -0.00053 -3.13046 D61 1.05488 0.00001 0.00071 -0.00117 -0.00045 1.05443 D62 -1.03846 -0.00000 -0.00032 -0.00024 -0.00056 -1.03903 D63 1.78668 -0.00007 0.00050 -0.00192 -0.00142 1.78525 D64 -1.34955 -0.00007 0.00372 -0.00469 -0.00097 -1.35052 D65 -2.32396 0.00001 -0.00173 0.00023 -0.00149 -2.32546 D66 0.82299 0.00000 0.00150 -0.00254 -0.00104 0.82195 D67 -0.24207 0.00000 0.00030 -0.00171 -0.00141 -0.24348 D68 2.90489 -0.00001 0.00352 -0.00449 -0.00096 2.90393 D69 -0.00121 0.00006 0.00018 0.00013 0.00031 -0.00090 D70 3.12832 -0.00001 0.00135 -0.00157 -0.00022 3.12810 D71 -3.13283 0.00008 -0.00253 0.00312 0.00060 -3.13224 D72 -0.00330 0.00002 -0.00136 0.00142 0.00007 -0.00324 D73 -3.13062 -0.00000 -0.00140 0.00152 0.00012 -3.13050 D74 0.01716 0.00001 -0.00145 0.00174 0.00029 0.01745 D75 0.00118 -0.00003 0.00127 -0.00143 -0.00016 0.00102 D76 -3.13422 -0.00002 0.00122 -0.00122 0.00000 -3.13422 D77 3.13310 -0.00006 0.00160 -0.00208 -0.00048 3.13262 D78 -0.00634 -0.00005 0.00140 -0.00179 -0.00039 -0.00673 D79 0.00336 0.00000 0.00045 -0.00040 0.00004 0.00341 D80 -3.13608 0.00001 0.00025 -0.00012 0.00013 -3.13595 D81 0.00069 0.00002 -0.00031 0.00046 0.00015 0.00084 D82 -3.14058 0.00001 -0.00057 0.00058 0.00001 -3.14057 D83 3.13597 0.00000 -0.00027 0.00025 -0.00002 3.13595 D84 -0.00530 -0.00001 -0.00053 0.00037 -0.00016 -0.00546 D85 0.00535 -0.00001 -0.00002 -0.00022 -0.00024 0.00511 D86 3.14016 -0.00002 -0.00024 -0.00009 -0.00033 3.13982 D87 -3.13515 0.00000 -0.00049 0.00053 0.00004 -3.13511 D88 -0.00034 -0.00001 -0.00071 0.00065 -0.00005 -0.00040 D89 -3.09919 -0.00004 0.00145 -0.00343 -0.00198 -3.10118 D90 0.04190 -0.00004 0.00178 -0.00370 -0.00192 0.03998 D91 0.04126 -0.00005 0.00193 -0.00421 -0.00228 0.03899 D92 -3.10083 -0.00005 0.00227 -0.00448 -0.00221 -3.10305 D93 3.14095 0.00001 -0.00023 0.00032 0.00009 3.14104 D94 -0.00127 -0.00002 0.00062 -0.00068 -0.00006 -0.00134 D95 -0.00281 -0.00000 -0.00003 0.00004 0.00000 -0.00280 D96 3.13816 -0.00003 0.00082 -0.00097 -0.00015 3.13800 D97 3.14030 -0.00002 0.00017 -0.00036 -0.00019 3.14012 D98 -0.00065 0.00000 -0.00068 0.00066 -0.00003 -0.00068 D99 -0.00161 -0.00001 0.00043 -0.00048 -0.00005 -0.00166 D100 3.14062 0.00001 -0.00043 0.00054 0.00011 3.14073 D101 -3.14087 -0.00000 0.00020 -0.00026 -0.00007 -3.14093 D102 0.00434 -0.00001 0.00050 -0.00070 -0.00020 0.00414 D103 0.00122 -0.00000 -0.00014 0.00001 -0.00013 0.00109 D104 -3.13676 -0.00001 0.00017 -0.00043 -0.00026 -3.13702 D105 3.14148 0.00000 -0.00026 0.00030 0.00004 3.14152 D106 0.00059 0.00000 0.00019 -0.00010 0.00009 0.00068 D107 -0.00059 0.00000 0.00007 0.00003 0.00010 -0.00050 D108 -3.14148 0.00001 0.00051 -0.00036 0.00015 -3.14133 D109 -0.00103 0.00000 0.00010 -0.00003 0.00007 -0.00097 D110 -3.14069 0.00000 0.00010 -0.00011 -0.00001 -3.14070 D111 3.13700 0.00001 -0.00021 0.00040 0.00020 3.13720 D112 -0.00266 0.00001 -0.00020 0.00033 0.00012 -0.00254 D113 -0.00021 -0.00000 0.00003 -0.00004 -0.00001 -0.00022 D114 -3.14144 -0.00000 0.00013 -0.00015 -0.00002 -3.14146 D115 3.14067 -0.00000 -0.00042 0.00036 -0.00006 3.14061 D116 -0.00056 -0.00000 -0.00033 0.00025 -0.00007 -0.00063 D117 0.00021 0.00000 0.00000 0.00002 0.00002 0.00023 D118 -3.14044 -0.00000 -0.00013 0.00008 -0.00004 -3.14048 D119 3.13987 0.00000 0.00000 0.00010 0.00010 3.13997 D120 -0.00077 0.00000 -0.00012 0.00016 0.00003 -0.00074 D121 0.00041 -0.00000 -0.00007 0.00002 -0.00005 0.00036 D122 3.14105 -0.00000 0.00006 -0.00004 0.00002 3.14107 D123 -3.14154 -0.00000 -0.00016 0.00012 -0.00004 -3.14158 D124 -0.00090 0.00000 -0.00003 0.00006 0.00003 -0.00087 Item Value Threshold Converged? Maximum Force 0.000295 0.000002 NO RMS Force 0.000061 0.000001 NO Maximum Displacement 0.030946 0.000006 NO RMS Displacement 0.004491 0.000004 NO Predicted change in Energy=-4.524584D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759372 -1.458432 2.597715 2 9 0 -3.562303 -1.038100 1.725305 3 9 0 -6.948858 -0.998719 -1.515532 4 8 0 -0.806453 0.382455 -1.198939 5 7 0 -2.247956 1.999969 0.852025 6 7 0 1.597910 -1.026397 0.202983 7 7 0 -2.018841 2.783461 -0.236872 8 7 0 -3.918444 3.426914 0.826131 9 7 0 8.780632 0.614360 -1.738127 10 6 0 -1.523178 -0.152425 -0.106788 11 6 0 -0.844227 -1.506716 0.257428 12 6 0 -1.425501 0.829786 1.082969 13 6 0 -2.985750 -0.393255 -0.483392 14 6 0 -0.761971 -2.421456 -0.959706 15 6 0 0.515100 -1.313430 0.864540 16 6 0 -3.939842 -0.822399 0.439407 17 6 0 -3.438786 -0.178074 -1.786751 18 6 0 2.687314 -0.897108 1.036472 19 6 0 -5.272859 -1.032894 0.127611 20 6 0 -4.765876 -0.376731 -2.153448 21 6 0 -3.385940 2.389797 1.455688 22 6 0 2.415484 -1.094093 2.371623 23 6 0 -5.661466 -0.802023 -1.184024 24 6 0 3.994127 -0.575475 0.460551 25 6 0 -3.050159 3.619087 -0.196812 26 6 0 5.145986 -0.479496 1.258233 27 6 0 4.113318 -0.355803 -0.920748 28 6 0 6.374933 -0.173978 0.700994 29 6 0 5.337947 -0.050050 -1.490199 30 6 0 6.481904 0.043952 -0.682522 31 6 0 7.744175 0.357317 -1.261601 32 1 0 -1.484135 -1.971183 1.016301 33 1 0 -0.384019 1.145497 1.192971 34 1 0 -1.756959 0.375949 2.017874 35 1 0 -0.119054 -1.980426 -1.722773 36 1 0 -1.753671 -2.582138 -1.390424 37 1 0 -0.348272 -3.392652 -0.679432 38 1 0 -1.059989 1.320143 -1.270733 39 1 0 -2.716287 0.149371 -2.526707 40 1 0 -5.977565 -1.361797 0.880957 41 1 0 -5.105927 -0.207419 -3.168329 42 1 0 -3.770743 1.899504 2.339399 43 1 0 3.089164 -1.050739 3.215578 44 1 0 -3.167270 4.399571 -0.935456 45 1 0 5.083714 -0.648652 2.328753 46 1 0 3.225434 -0.429014 -1.539251 47 1 0 7.258191 -0.103271 1.326753 48 1 0 5.419194 0.118031 -2.558914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428843 0.000000 3 F 8.749111 4.687572 0.000000 4 O 4.500584 4.261912 6.303730 0.000000 5 N 4.904283 3.423447 6.057717 2.983410 0.000000 6 N 2.573819 5.380093 8.717872 3.119489 4.936682 7 N 5.809217 4.564728 6.343889 2.856621 1.360900 8 N 6.991929 4.568556 5.852608 4.801471 2.197128 9 N 9.350755 12.925713 15.813552 9.605036 11.413087 10 C 3.772270 2.880801 5.669107 1.411590 2.465243 11 C 2.837393 3.124452 6.377144 2.385665 3.823720 12 C 3.507714 2.909900 6.372057 2.406331 1.448826 13 C 4.965255 2.372042 4.139822 2.421377 2.838168 14 C 3.987122 4.118837 6.372652 2.814451 5.003950 15 C 1.756299 4.176355 7.840565 2.980013 4.314308 16 C 5.210129 1.357422 3.592639 3.735503 3.316398 17 C 6.203820 3.617933 3.614917 2.754794 3.622856 18 C 2.543526 6.289045 9.968895 4.340594 5.725729 19 C 6.532251 2.340652 2.347352 4.869469 4.344315 20 C 7.366952 4.114696 2.357799 4.143004 4.584920 21 C 5.770329 3.443004 5.744961 4.210727 1.345876 22 C 1.710722 6.012887 10.139526 5.030904 5.799144 23 C 7.480613 3.595332 1.343862 4.997436 4.862993 24 C 3.976270 7.675498 11.128026 5.168859 6.763857 25 C 6.935640 5.064210 6.185710 4.063775 2.089290 26 C 4.689873 8.738678 12.419686 6.497090 7.809169 27 C 4.984408 8.147533 11.096794 4.982626 7.011290 28 C 6.064808 10.027192 13.532058 7.449273 8.893991 29 C 6.297454 9.514734 12.323400 6.166485 8.199665 30 C 6.764945 10.385305 13.496904 7.314466 9.076964 31 C 8.184054 11.777319 14.757660 8.550895 10.344487 32 H 2.792330 2.385815 6.100743 3.302447 4.047278 33 H 3.171922 3.892681 7.418272 2.545961 2.078612 34 H 3.167506 2.311796 6.428879 3.354310 2.058573 35 H 4.439676 4.963183 6.903109 2.515975 5.196667 36 H 4.845962 3.919562 5.432571 3.118125 5.125290 37 H 3.963304 4.653673 7.070906 3.838132 5.918997 38 H 5.098573 4.560607 6.333705 0.974009 2.525773 39 H 6.397260 4.495045 4.500582 2.337683 3.880705 40 H 6.952907 2.578991 2.611206 5.840273 5.021184 41 H 8.319497 5.198121 2.598902 4.765703 5.404054 42 H 5.644856 3.008334 5.775864 4.858836 2.131022 43 H 2.444565 6.816384 11.097206 6.059524 6.586201 44 H 7.887839 6.066627 6.616527 4.666915 3.130226 45 H 4.407723 8.675796 12.636608 6.942756 7.934060 46 H 4.925002 7.556566 10.190257 4.126791 6.447957 47 H 6.759176 10.868112 14.516220 8.464841 9.747606 48 H 7.126710 10.017908 12.462122 6.377941 8.600081 6 7 8 9 10 6 N 0.000000 7 N 5.271563 0.000000 8 N 7.116913 2.269911 0.000000 9 N 7.619153 11.116986 13.257165 0.000000 10 C 3.255914 2.980273 4.406733 10.460294 0.000000 11 C 2.489519 4.475451 5.840799 10.055800 1.558118 12 C 3.655243 2.431230 3.609128 10.591041 1.545898 13 C 4.677811 3.329747 4.144691 11.875916 1.529361 14 C 2.977764 5.403089 6.881567 10.044073 2.540750 15 C 1.300970 4.941506 6.490659 8.877459 2.538896 16 C 5.546550 4.141235 4.266928 12.985238 2.566605 17 C 5.481514 3.631674 4.478075 12.245182 2.548036 18 C 1.377760 6.108673 7.897940 6.863779 4.426042 19 C 6.871185 5.028523 4.712988 14.272177 3.858791 20 C 6.817081 4.605028 4.905482 13.589063 3.841122 21 C 6.170771 2.211038 1.324958 12.703468 3.517684 22 C 2.318623 6.442275 7.933896 7.766851 4.747876 23 C 7.394097 5.198222 4.996274 14.521962 4.325256 24 C 2.451842 6.922762 8.874770 5.400049 5.562509 25 C 6.583685 1.327966 1.355456 12.303320 4.069899 26 C 3.741857 8.013549 9.879809 4.835841 6.815277 27 C 2.835444 6.922863 9.048189 4.836646 5.698595 28 C 4.877969 8.948826 10.905764 3.515420 7.939342 29 C 4.219952 7.982602 10.155561 3.514967 6.999953 30 C 5.077712 8.942380 11.040276 2.593033 8.028161 31 C 6.468094 10.112009 12.239188 1.169355 9.352929 32 H 3.324622 4.946008 5.924650 10.937887 2.137928 33 H 3.102457 2.720298 4.222748 9.636611 2.161402 34 H 4.063933 3.308863 3.924367 11.189514 2.201823 35 H 2.750759 5.339636 7.083191 9.270252 2.815060 36 H 4.023975 5.494602 6.760773 11.014084 2.757599 37 H 3.188330 6.413348 7.843426 10.025661 3.493909 38 H 3.839599 2.032133 4.123843 9.876964 1.933332 39 H 5.238886 3.559242 4.840350 11.533310 2.714884 40 H 7.613144 5.839880 5.212940 15.118505 4.720146 41 H 7.548370 5.202779 5.529394 13.984181 4.712976 42 H 6.476697 3.238473 2.155174 13.259518 3.904585 43 H 3.361571 7.260317 8.652479 7.726873 5.754892 44 H 7.310548 2.102075 2.147909 12.558840 4.910233 45 H 4.100295 8.295066 9.995347 5.639319 7.058975 46 H 2.457860 6.286382 8.455661 5.655830 4.967673 47 H 5.844126 9.840806 11.731581 3.496614 8.897747 48 H 4.851804 8.235336 10.468941 3.495611 7.367673 11 12 13 14 15 11 C 0.000000 12 C 2.545316 0.000000 13 C 2.524822 2.526597 0.000000 14 C 1.524773 3.896584 3.047239 0.000000 15 C 1.501238 2.899486 3.862589 2.487269 0.000000 16 C 3.175569 3.076654 1.394997 3.822743 4.502040 17 C 3.560294 3.647519 1.396528 3.589165 4.894037 18 C 3.667467 4.460894 5.894702 4.266842 2.218423 19 C 4.455798 4.380005 2.452209 4.843394 5.841424 20 C 4.740097 4.805017 2.440944 4.651577 6.154215 21 C 4.804055 2.532958 3.415489 5.988948 5.411235 22 C 3.907147 4.484987 6.149440 4.791228 2.435337 23 C 5.077418 5.073998 2.795967 5.165068 6.527490 24 C 4.931342 5.633341 7.045773 5.295776 3.579303 25 C 5.598779 3.472400 4.023080 6.504305 6.177967 26 C 6.159500 6.702937 8.316599 6.602607 4.721815 27 C 5.223978 6.008245 7.112626 5.294987 4.129343 28 C 7.354537 7.874022 9.437862 7.664495 5.971829 29 C 6.587514 7.289686 8.391387 6.566125 5.513690 30 C 7.547203 8.140119 9.479834 7.656944 6.311785 31 C 8.918672 9.476455 10.784260 8.953617 7.718251 32 H 1.095948 2.802376 2.644576 2.151481 2.110122 33 H 2.849783 1.093827 3.456437 4.183303 2.638675 34 H 2.734352 1.090816 2.891010 4.204933 3.057195 35 H 2.161359 4.180464 3.503301 1.090927 2.746129 36 H 2.167727 4.226889 2.670567 1.093071 3.441193 37 H 2.163432 4.700581 3.998887 1.092210 2.729914 38 H 3.220709 2.431864 2.695217 3.766314 3.738451 39 H 3.741476 3.893437 2.131241 3.589428 4.907363 40 H 5.173099 5.056197 3.427898 5.631459 6.492866 41 H 5.620149 5.717943 3.426160 5.352563 7.005944 42 H 4.949892 2.867590 3.720364 6.213493 5.555772 43 H 4.942684 5.335409 7.142775 5.843210 3.496024 44 H 6.457842 4.455465 4.817520 7.232735 7.031232 45 H 6.337755 6.790260 8.549247 6.937495 4.843354 46 H 4.577296 5.485600 6.300390 4.495009 3.729117 47 H 8.292303 8.737078 10.406682 8.655916 6.866396 48 H 7.057056 7.785869 8.672502 6.871192 6.149736 16 17 18 19 20 16 C 0.000000 17 C 2.371075 0.000000 18 C 6.654418 6.783562 0.000000 19 C 1.385084 2.785557 8.013041 0.000000 20 C 2.757508 1.391078 8.123819 2.427100 0.000000 21 C 3.414358 4.136444 6.918374 4.127841 4.752238 22 C 6.648117 7.239036 1.376707 8.009367 8.518381 23 C 2.366418 2.385980 8.639548 1.387337 1.386629 24 C 7.937839 7.775377 1.463862 9.284240 9.143858 25 C 4.574179 4.134896 7.405107 5.165905 4.768509 26 C 9.129092 9.113785 2.503725 10.494611 10.483087 27 C 8.180533 7.603672 2.481372 9.468781 8.964378 28 C 10.338446 10.124128 3.772797 11.693484 11.502459 29 C 9.507748 8.782674 3.758647 10.778334 10.130836 30 C 10.517703 9.984423 4.270766 11.831752 11.351350 31 C 11.865978 11.208079 5.694433 13.164565 12.563263 32 H 2.771824 3.859146 4.307556 4.003071 4.833157 33 H 4.133323 4.467906 3.691858 5.457209 5.719823 34 H 2.948318 4.196506 4.726034 4.233141 5.198080 35 H 4.540316 3.777987 4.082000 5.557287 4.934599 36 H 3.350269 2.962467 5.333995 4.133916 3.810433 37 H 4.556027 4.594665 4.287990 5.520084 5.548308 38 H 3.976006 2.858251 4.927645 5.023985 4.170391 39 H 3.352500 1.084785 6.556697 3.870299 2.148701 40 H 2.153655 3.868238 8.678724 1.082736 3.412647 41 H 3.841057 2.165405 8.882040 3.401838 1.083644 42 H 3.323751 4.631591 7.157175 3.968289 5.133927 43 H 7.560833 8.270367 2.221168 8.913993 9.538468 44 H 5.454914 4.664038 8.137534 5.922440 5.181902 45 H 9.220867 9.475855 2.733944 10.594870 10.824901 46 H 7.443858 6.673534 2.672646 8.681249 8.015048 47 H 11.256131 11.141132 4.648371 12.622573 12.520573 48 H 9.872483 8.896501 4.628226 11.084315 10.205138 21 22 23 24 25 21 C 0.000000 22 C 6.828833 0.000000 23 C 4.725867 8.829782 0.000000 24 C 8.015518 2.532444 9.797266 0.000000 25 C 2.086782 7.660561 5.228740 8.224868 0.000000 26 C 9.003643 3.012142 11.084658 1.404381 9.278596 27 C 8.332145 3.777223 9.788505 1.403727 8.224308 28 C 10.120136 4.394866 12.199289 2.426366 10.199303 29 C 9.525613 4.954238 11.029338 2.426386 9.246391 30 C 10.365774 5.211402 12.183128 2.807016 10.192043 31 C 11.635897 6.610738 13.455902 4.230694 11.326543 32 H 4.777873 4.220571 4.863996 5.680512 5.930869 33 H 3.260189 3.773884 6.106913 4.760919 3.893386 34 H 2.650512 4.437956 5.185070 6.033694 4.134628 35 H 6.314587 4.896279 5.691855 4.864057 6.501883 36 H 5.956911 5.809400 4.299101 6.363174 6.446765 37 H 6.871891 4.714940 5.932622 5.300234 7.529782 38 H 3.739997 5.583388 5.068007 5.668757 3.224783 39 H 4.618161 7.202424 3.373726 7.380974 4.192709 40 H 4.595791 8.528601 2.162732 10.011478 5.877117 41 H 5.575430 9.383437 2.144679 9.803837 5.262912 42 H 1.081390 6.872559 4.825722 8.363540 3.147788 43 H 7.540654 1.080733 9.797544 2.938539 8.434629 44 H 3.131226 8.502015 5.774026 8.830941 1.080955 45 H 9.040435 2.705495 11.305840 2.163962 9.526383 46 H 7.786245 4.048862 8.901815 2.147451 7.587643 47 H 10.932956 5.052256 13.179901 3.409897 11.065229 48 H 9.940239 5.899298 11.203475 3.410123 9.463978 26 27 28 29 30 26 C 0.000000 27 C 2.414469 0.000000 28 C 1.383535 2.788909 0.000000 29 C 2.788396 1.384729 2.427349 0.000000 30 C 2.413547 2.413867 1.404654 1.403501 0.000000 31 C 3.714891 3.715891 2.451301 2.451151 1.423678 32 H 6.800159 6.139471 8.068105 7.517586 8.390742 33 H 5.764183 5.191122 6.904092 6.431922 7.202206 34 H 6.997106 6.605386 8.256166 7.926269 8.676476 35 H 6.233765 4.603870 7.163084 5.793039 6.982326 36 H 7.683863 6.292752 8.731980 7.530769 8.673072 37 H 6.513670 5.402451 7.580695 6.645557 7.646016 38 H 6.938912 5.449256 7.835699 6.546692 7.671689 39 H 8.748519 7.034047 9.652611 8.123103 9.381836 40 H 11.164863 10.299713 12.410782 11.635457 12.635623 41 H 11.170058 9.490422 12.115400 10.579007 11.854123 42 H 9.291749 8.824589 10.484200 10.071485 10.848587 43 H 2.896210 4.317525 4.229435 5.310625 5.282444 44 H 9.885736 8.696019 10.707426 9.614862 10.589709 45 H 1.085589 3.403922 2.131234 3.873932 3.391520 46 H 3.393668 1.084548 3.873382 2.146796 3.400335 47 H 2.146544 3.873662 1.084766 3.409602 2.159047 48 H 3.873280 2.147887 3.409649 1.084899 2.157704 31 32 33 34 35 31 C 0.000000 32 H 9.786341 0.000000 33 H 8.527232 3.309858 0.000000 34 H 10.051212 2.566440 1.776973 0.000000 35 H 8.216331 3.060402 4.282892 4.714624 0.000000 36 H 9.943143 2.497647 4.737630 4.512958 1.773270 37 H 8.938059 2.487222 4.909376 4.843782 1.770729 38 H 8.856660 4.030293 2.560718 3.491735 3.461713 39 H 10.538738 4.309043 4.501971 4.650254 3.453689 40 H 13.994001 4.536582 6.137722 4.703813 6.440828 41 H 13.003063 5.808560 6.568694 6.201017 5.486537 42 H 12.163013 4.686297 3.654138 2.545569 6.699995 43 H 6.610362 5.157432 4.580108 5.191805 5.961903 44 H 11.640697 6.872322 4.781808 5.186585 7.114482 45 H 4.580466 6.827024 5.865584 6.923963 6.727353 46 H 4.595044 5.575767 4.792939 6.174573 3.691363 47 H 2.673555 8.945041 7.744720 9.054294 8.200431 48 H 2.673166 8.050028 6.986388 8.515321 5.981208 36 37 38 39 40 36 H 0.000000 37 H 1.771324 0.000000 38 H 3.965264 4.802772 0.000000 39 H 3.111094 4.643904 2.385687 0.000000 40 H 4.948705 6.184507 6.000427 4.952952 0.000000 41 H 4.476366 6.243044 4.722703 2.499871 4.299891 42 H 6.169705 6.988102 4.551582 5.277672 4.199191 43 H 6.856638 5.698388 6.554658 8.253324 9.367646 44 H 7.137893 8.290419 3.746454 4.560665 6.662618 45 H 8.020005 6.788607 7.387662 9.222383 11.178398 46 H 5.426747 4.721633 4.636432 6.050921 9.561521 47 H 9.733524 8.526611 8.829789 10.695943 13.302927 48 H 7.752824 7.008639 6.714485 8.135606 11.996196 41 42 43 44 45 41 H 0.000000 42 H 6.046231 0.000000 43 H 10.422330 7.518640 0.000000 44 H 5.474346 4.164035 9.277926 0.000000 45 H 11.586258 9.213828 2.219541 10.208739 0.000000 46 H 8.492030 8.331411 4.797240 8.034081 4.296847 47 H 13.156292 11.254952 4.673986 11.579439 2.455564 48 H 10.547771 10.565134 6.335600 9.731113 4.958794 46 47 48 46 H 0.000000 47 H 4.958146 0.000000 48 H 2.480233 4.304566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2927223 0.0607276 0.0594628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2106636285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= 0.000074 0.000319 0.000315 Rot= 1.000000 0.000005 -0.000044 0.000017 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1010. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 815 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1633 1468. Error on total polarization charges = 0.00901 SCF Done: E(RM06L) = -1795.28758791 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011335 0.000002341 -0.000024329 2 9 -0.000033082 -0.000031636 0.000045761 3 9 0.000097507 0.000028738 0.000032968 4 8 -0.000004360 0.000020886 0.000031233 5 7 0.000085237 -0.000109757 0.000117810 6 7 -0.000095571 -0.000029879 0.000080869 7 7 -0.000178912 0.000080092 -0.000001947 8 7 0.000263295 -0.000103566 -0.000026140 9 7 -0.000023807 -0.000005468 0.000039846 10 6 0.000019952 0.000074569 -0.000032999 11 6 0.000015154 -0.000075519 -0.000004673 12 6 0.000026799 0.000018033 0.000084636 13 6 -0.000063994 0.000035005 0.000032948 14 6 -0.000014526 -0.000098389 -0.000063780 15 6 -0.000036076 0.000055309 0.000008970 16 6 -0.000074357 0.000000549 -0.000047037 17 6 -0.000070114 0.000023565 -0.000085256 18 6 -0.000031223 -0.000014689 0.000054253 19 6 0.000091947 0.000011963 0.000074202 20 6 0.000037894 -0.000013594 0.000022932 21 6 -0.000141158 -0.000152964 0.000127048 22 6 0.000087251 0.000012885 -0.000017324 23 6 -0.000132354 -0.000030824 -0.000098144 24 6 0.000067668 -0.000013039 0.000076336 25 6 -0.000044874 0.000244055 -0.000215985 26 6 0.000051049 0.000026962 0.000009611 27 6 0.000061510 0.000011520 -0.000205045 28 6 -0.000068488 -0.000030546 0.000078203 29 6 -0.000062220 -0.000010630 0.000036263 30 6 0.000010473 0.000012614 -0.000031413 31 6 -0.000021260 0.000000979 -0.000046528 32 1 -0.000016198 -0.000001047 0.000013352 33 1 0.000008195 0.000013731 -0.000018387 34 1 0.000048359 0.000037315 -0.000030336 35 1 0.000008234 0.000016594 0.000005728 36 1 0.000043329 -0.000013778 0.000010367 37 1 0.000001404 0.000012367 -0.000017750 38 1 0.000012871 0.000031849 -0.000044476 39 1 0.000021904 0.000020449 0.000032398 40 1 -0.000017203 -0.000004062 -0.000001968 41 1 -0.000012470 0.000002719 -0.000016205 42 1 0.000017898 -0.000075906 0.000005126 43 1 0.000030955 -0.000026083 0.000003469 44 1 0.000008503 0.000022296 -0.000017395 45 1 -0.000006383 0.000010865 0.000018444 46 1 0.000037560 0.000012205 0.000012267 47 1 0.000009010 -0.000004493 0.000027179 48 1 -0.000003992 0.000005414 -0.000035103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263295 RMS 0.000063901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241661 RMS 0.000050660 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.46D-06 DEPred=-4.52D-06 R= 5.44D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3264D-02 Trust test= 5.44D-01 RLast= 2.11D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.00326 0.00391 0.00479 0.00677 0.00815 Eigenvalues --- 0.00941 0.01093 0.01285 0.01470 0.01592 Eigenvalues --- 0.01677 0.01700 0.01759 0.01801 0.01947 Eigenvalues --- 0.02041 0.02044 0.02120 0.02127 0.02148 Eigenvalues --- 0.02168 0.02170 0.02173 0.02185 0.02207 Eigenvalues --- 0.02212 0.02216 0.02231 0.02241 0.02257 Eigenvalues --- 0.02261 0.02273 0.02324 0.02396 0.02457 Eigenvalues --- 0.02485 0.02596 0.02879 0.03889 0.04907 Eigenvalues --- 0.04934 0.05395 0.05455 0.05647 0.05685 Eigenvalues --- 0.05933 0.06579 0.07487 0.09267 0.12684 Eigenvalues --- 0.14771 0.15962 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16009 0.16031 0.16195 0.16934 Eigenvalues --- 0.17311 0.18987 0.19780 0.21861 0.22139 Eigenvalues --- 0.22329 0.22541 0.23224 0.23399 0.23698 Eigenvalues --- 0.24047 0.24551 0.24656 0.24811 0.24921 Eigenvalues --- 0.24991 0.25000 0.25000 0.25202 0.26082 Eigenvalues --- 0.27514 0.28068 0.28432 0.29258 0.29962 Eigenvalues --- 0.31397 0.31951 0.32808 0.33158 0.34145 Eigenvalues --- 0.34326 0.34527 0.34581 0.34794 0.35182 Eigenvalues --- 0.35302 0.35376 0.35379 0.35488 0.35535 Eigenvalues --- 0.35631 0.35699 0.35773 0.35900 0.35996 Eigenvalues --- 0.36661 0.39349 0.41424 0.41666 0.42225 Eigenvalues --- 0.42824 0.42911 0.44136 0.44957 0.45738 Eigenvalues --- 0.46481 0.46704 0.46815 0.47051 0.47421 Eigenvalues --- 0.47550 0.48047 0.48471 0.49121 0.51779 Eigenvalues --- 0.52155 0.52834 0.54475 0.55411 0.59063 Eigenvalues --- 0.61198 0.64200 1.21866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.94617080D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95328 0.38701 -0.11340 -0.10265 -0.14143 RFO-DIIS coefs: 0.01718 Iteration 1 RMS(Cart)= 0.00579744 RMS(Int)= 0.00000689 Iteration 2 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31892 0.00001 -0.00052 0.00019 -0.00033 3.31859 R2 3.23280 0.00006 -0.00005 0.00016 0.00011 3.23291 R3 2.56516 0.00004 -0.00018 0.00012 -0.00005 2.56510 R4 2.53953 -0.00011 0.00028 -0.00023 0.00005 2.53958 R5 2.66752 0.00004 0.00000 0.00022 0.00022 2.66774 R6 1.84061 0.00003 0.00002 -0.00002 0.00000 1.84061 R7 2.57173 0.00020 -0.00034 0.00049 0.00015 2.57188 R8 2.73788 -0.00007 0.00030 -0.00032 -0.00002 2.73786 R9 2.54334 -0.00006 0.00001 -0.00019 -0.00018 2.54316 R10 2.45848 -0.00006 0.00013 -0.00011 0.00002 2.45850 R11 2.60359 0.00005 -0.00026 0.00020 -0.00006 2.60353 R12 2.50949 -0.00001 0.00012 -0.00011 0.00001 2.50950 R13 2.50381 0.00006 -0.00014 0.00024 0.00010 2.50391 R14 2.56144 0.00002 -0.00019 0.00017 -0.00002 2.56142 R15 2.20976 -0.00004 -0.00003 -0.00001 -0.00005 2.20972 R16 2.94442 0.00015 -0.00084 0.00080 -0.00005 2.94437 R17 2.92132 -0.00001 -0.00014 0.00011 -0.00003 2.92130 R18 2.89007 0.00014 -0.00024 0.00019 -0.00004 2.89003 R19 2.88140 0.00010 -0.00021 0.00027 0.00007 2.88147 R20 2.83693 0.00003 -0.00010 0.00017 0.00007 2.83700 R21 2.07104 0.00002 0.00011 0.00004 0.00015 2.07120 R22 2.06703 0.00001 -0.00001 0.00002 0.00000 2.06704 R23 2.06134 -0.00006 0.00011 -0.00011 0.00000 2.06134 R24 2.63616 0.00007 0.00013 -0.00009 0.00004 2.63621 R25 2.63905 0.00006 -0.00028 0.00015 -0.00013 2.63893 R26 2.06155 0.00000 -0.00000 -0.00004 -0.00005 2.06151 R27 2.06561 -0.00004 0.00006 -0.00007 -0.00000 2.06560 R28 2.06398 -0.00001 0.00005 -0.00004 0.00001 2.06399 R29 2.61743 -0.00005 0.00012 -0.00012 -0.00000 2.61743 R30 2.62876 -0.00002 0.00014 -0.00006 0.00008 2.62883 R31 2.04995 -0.00000 0.00003 -0.00000 0.00002 2.04997 R32 2.60160 -0.00005 0.00014 -0.00013 0.00001 2.60160 R33 2.76630 0.00006 -0.00013 0.00018 0.00005 2.76635 R34 2.62169 0.00006 -0.00016 0.00017 0.00001 2.62170 R35 2.04608 0.00001 -0.00004 0.00004 -0.00000 2.04607 R36 2.62035 -0.00000 -0.00017 0.00009 -0.00008 2.62027 R37 2.04779 0.00002 -0.00008 0.00007 -0.00001 2.04778 R38 2.04353 0.00003 0.00000 0.00008 0.00008 2.04362 R39 2.04229 0.00002 -0.00006 0.00008 0.00001 2.04230 R40 2.65390 0.00000 -0.00007 0.00003 -0.00005 2.65385 R41 2.65266 0.00015 -0.00045 0.00045 -0.00001 2.65265 R42 2.04271 0.00003 -0.00007 0.00014 0.00007 2.04278 R43 2.61450 -0.00009 0.00015 -0.00020 -0.00005 2.61445 R44 2.05147 0.00002 0.00004 0.00003 0.00007 2.05153 R45 2.61676 -0.00009 0.00025 -0.00023 0.00001 2.61677 R46 2.04950 -0.00004 0.00013 -0.00013 -0.00000 2.04950 R47 2.65441 0.00008 -0.00024 0.00022 -0.00002 2.65439 R48 2.04991 0.00002 -0.00002 0.00006 0.00004 2.04995 R49 2.65223 0.00001 -0.00010 0.00006 -0.00004 2.65219 R50 2.05016 0.00004 -0.00007 0.00011 0.00003 2.05019 R51 2.69036 -0.00004 0.00023 -0.00015 0.00008 2.69044 A1 1.55743 0.00004 -0.00010 0.00021 0.00011 1.55754 A2 1.86466 0.00009 -0.00050 0.00057 0.00007 1.86473 A3 2.09089 0.00020 0.00004 0.00024 0.00028 2.09117 A4 1.91185 -0.00002 -0.00001 0.00001 0.00001 1.91185 A5 2.26846 -0.00018 -0.00011 -0.00031 -0.00042 2.26804 A6 1.95108 0.00006 -0.00023 0.00029 0.00006 1.95115 A7 1.77970 0.00013 -0.00071 0.00097 0.00026 1.77996 A8 1.78454 0.00024 -0.00114 0.00158 0.00044 1.78498 A9 1.86393 0.00006 -0.00098 0.00137 0.00039 1.86432 A10 1.89930 0.00000 -0.00034 0.00030 -0.00004 1.89925 A11 1.93340 -0.00003 0.00029 -0.00038 -0.00009 1.93332 A12 1.92284 -0.00008 0.00058 -0.00067 -0.00009 1.92274 A13 1.91496 0.00002 0.00046 -0.00051 -0.00004 1.91492 A14 1.92836 0.00003 -0.00004 -0.00007 -0.00011 1.92825 A15 1.93730 0.00009 -0.00038 0.00060 0.00022 1.93752 A16 1.95755 -0.00002 -0.00021 0.00022 0.00001 1.95756 A17 1.85021 -0.00004 0.00042 -0.00055 -0.00013 1.85008 A18 1.92966 -0.00004 -0.00009 0.00018 0.00009 1.92975 A19 1.90708 0.00000 0.00012 -0.00018 -0.00007 1.90701 A20 1.87888 0.00000 0.00019 -0.00035 -0.00016 1.87872 A21 1.93331 -0.00002 -0.00008 -0.00006 -0.00015 1.93316 A22 1.90013 0.00005 0.00028 0.00004 0.00032 1.90045 A23 1.87566 -0.00004 -0.00034 0.00003 -0.00031 1.87535 A24 1.89752 0.00001 0.00005 0.00017 0.00022 1.89775 A25 1.95635 0.00001 -0.00008 -0.00003 -0.00011 1.95625 A26 1.89992 -0.00001 0.00018 -0.00015 0.00003 1.89995 A27 2.14078 0.00010 -0.00006 -0.00005 -0.00011 2.14067 A28 2.11273 -0.00007 0.00001 0.00001 0.00002 2.11275 A29 2.02963 -0.00003 0.00005 0.00004 0.00009 2.02972 A30 1.92581 -0.00003 0.00012 -0.00023 -0.00012 1.92569 A31 1.93241 0.00003 -0.00013 0.00017 0.00004 1.93245 A32 1.92735 0.00001 0.00007 0.00000 0.00007 1.92742 A33 1.89493 0.00001 -0.00007 0.00010 0.00003 1.89495 A34 1.89204 0.00000 -0.00004 0.00001 -0.00002 1.89202 A35 1.89025 -0.00002 0.00005 -0.00005 -0.00000 1.89025 A36 1.98698 -0.00006 0.00030 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A55 2.13659 -0.00000 0.00002 0.00001 0.00003 2.13662 A56 2.21452 0.00012 -0.00072 0.00095 0.00023 2.21474 A57 1.92815 -0.00004 0.00001 -0.00014 -0.00013 1.92801 A58 2.10458 0.00004 -0.00013 0.00021 0.00008 2.10466 A59 2.25044 0.00000 0.00013 -0.00007 0.00005 2.25049 A60 2.06827 -0.00000 -0.00008 0.00002 -0.00007 2.06820 A61 2.08422 0.00001 0.00001 0.00002 0.00003 2.08425 A62 2.13069 -0.00001 0.00008 -0.00004 0.00004 2.13073 A63 2.12204 -0.00010 0.00049 -0.00052 -0.00003 2.12201 A64 2.09131 0.00007 -0.00029 0.00036 0.00007 2.09138 A65 2.06984 0.00003 -0.00021 0.00017 -0.00004 2.06980 A66 2.01644 -0.00023 0.00115 -0.00162 -0.00047 2.01597 A67 2.11515 0.00010 -0.00046 0.00070 0.00024 2.11539 A68 2.15156 0.00013 -0.00069 0.00092 0.00024 2.15180 A69 2.11165 -0.00002 0.00011 -0.00009 0.00002 2.11167 A70 2.09719 0.00001 -0.00004 0.00003 -0.00001 2.09717 A71 2.07434 0.00001 -0.00007 0.00006 -0.00001 2.07434 A72 2.11100 -0.00002 0.00007 -0.00009 -0.00002 2.11098 A73 2.07270 0.00002 -0.00012 0.00015 0.00002 2.07273 A74 2.09948 -0.00000 0.00006 -0.00006 -0.00000 2.09948 A75 2.09279 -0.00001 0.00018 -0.00010 0.00008 2.09287 A76 2.10054 -0.00001 0.00007 -0.00009 -0.00003 2.10052 A77 2.08985 0.00002 -0.00024 0.00019 -0.00005 2.08980 A78 2.09321 -0.00002 0.00024 -0.00015 0.00009 2.09330 A79 2.10081 0.00000 -0.00003 -0.00000 -0.00004 2.10077 A80 2.08917 0.00002 -0.00020 0.00015 -0.00005 2.08912 A81 2.08788 0.00004 -0.00039 0.00026 -0.00012 2.08776 A82 2.09705 -0.00001 0.00023 -0.00016 0.00007 2.09712 A83 2.09825 -0.00003 0.00016 -0.00010 0.00006 2.09831 A84 3.14239 -0.00005 -0.00101 0.00157 0.00056 3.14295 A85 3.14202 -0.00000 0.00002 -0.00010 -0.00009 3.14193 D1 0.00735 -0.00000 0.00018 -0.00021 -0.00004 0.00731 D2 -3.12905 -0.00002 0.00093 -0.00129 -0.00036 -3.12941 D3 -0.00668 -0.00000 -0.00013 0.00025 0.00011 -0.00657 D4 3.14113 0.00002 -0.00030 0.00084 0.00054 -3.14152 D5 -2.87416 0.00003 0.00009 -0.00205 -0.00196 -2.87612 D6 -0.79882 -0.00004 0.00005 -0.00193 -0.00187 -0.80070 D7 1.32445 -0.00002 -0.00004 -0.00205 -0.00209 1.32236 D8 3.00695 -0.00000 -0.00036 0.00020 -0.00016 3.00679 D9 0.01500 0.00004 0.00013 0.00062 0.00075 0.01575 D10 -1.03303 -0.00003 0.00179 -0.00238 -0.00059 -1.03362 D11 1.05259 0.00001 0.00197 -0.00218 -0.00021 1.05238 D12 3.10773 -0.00000 0.00215 -0.00233 -0.00017 3.10756 D13 1.92419 -0.00005 0.00120 -0.00286 -0.00166 1.92253 D14 -2.27338 -0.00002 0.00139 -0.00266 -0.00127 -2.27465 D15 -0.21824 -0.00003 0.00157 -0.00280 -0.00124 -0.21947 D16 -0.02162 -0.00004 -0.00013 -0.00068 -0.00081 -0.02243 D17 3.13002 -0.00002 -0.00036 -0.00088 -0.00124 3.12879 D18 -2.99359 -0.00004 0.00041 -0.00026 0.00014 -2.99344 D19 0.15806 -0.00002 0.00018 -0.00047 -0.00029 0.15777 D20 -0.00575 0.00000 -0.00016 0.00012 -0.00005 -0.00580 D21 3.13039 0.00003 -0.00096 0.00125 0.00029 3.13068 D22 0.00043 -0.00001 0.00005 0.00008 0.00014 0.00056 D23 3.14075 -0.00002 0.00020 -0.00058 -0.00038 3.14037 D24 -0.00414 -0.00002 -0.00011 -0.00037 -0.00048 -0.00462 D25 3.12886 -0.00002 -0.00006 -0.00030 -0.00036 3.12850 D26 0.01756 0.00003 0.00004 0.00043 0.00047 0.01803 D27 -3.13465 0.00001 0.00029 0.00064 0.00093 -3.13371 D28 -0.00819 -0.00001 0.00005 -0.00003 0.00002 -0.00817 D29 -3.14098 -0.00001 -0.00000 -0.00010 -0.00010 -3.14109 D30 -0.94816 0.00002 0.00157 0.00032 0.00189 -0.94627 D31 1.22007 0.00002 0.00102 0.00118 0.00219 1.22226 D32 -3.01717 -0.00001 0.00139 0.00054 0.00193 -3.01524 D33 -3.00813 0.00003 0.00223 -0.00047 0.00177 -3.00636 D34 -0.83990 0.00003 0.00168 0.00039 0.00207 -0.83783 D35 1.20605 0.00000 0.00205 -0.00024 0.00181 1.20786 D36 1.14830 0.00003 0.00161 0.00039 0.00199 1.15029 D37 -2.96666 0.00003 0.00105 0.00124 0.00229 -2.96436 D38 -0.92070 -0.00000 0.00142 0.00061 0.00203 -0.91867 D39 1.27787 0.00007 0.00425 -0.00022 0.00403 1.28189 D40 -0.80931 0.00001 0.00392 -0.00034 0.00358 -0.80573 D41 -2.91047 0.00001 0.00371 -0.00024 0.00347 -2.90700 D42 -2.96727 0.00009 0.00320 0.00122 0.00442 -2.96285 D43 1.22874 0.00004 0.00287 0.00111 0.00398 1.23271 D44 -0.87242 0.00003 0.00266 0.00120 0.00386 -0.86856 D45 -0.84848 0.00009 0.00413 0.00010 0.00423 -0.84424 D46 -2.93566 0.00003 0.00381 -0.00002 0.00379 -2.93187 D47 1.24637 0.00003 0.00360 0.00008 0.00367 1.25005 D48 -3.05525 0.00001 0.00179 -0.00069 0.00111 -3.05414 D49 0.07561 0.00001 0.00162 -0.00054 0.00108 0.07669 D50 1.17431 -0.00005 0.00253 -0.00182 0.00071 1.17502 D51 -1.97802 -0.00005 0.00236 -0.00168 0.00068 -1.97734 D52 -0.94914 0.00001 0.00153 -0.00060 0.00093 -0.94821 D53 2.18172 0.00002 0.00135 -0.00046 0.00089 2.18261 D54 1.11839 0.00000 -0.00157 0.00085 -0.00073 1.11766 D55 -0.97991 -0.00000 -0.00148 0.00076 -0.00071 -0.98062 D56 -3.07337 -0.00001 -0.00150 0.00071 -0.00079 -3.07415 D57 -1.06561 -0.00001 -0.00096 -0.00001 -0.00098 -1.06659 D58 3.11928 -0.00002 -0.00087 -0.00009 -0.00096 3.11832 D59 1.02582 -0.00002 -0.00089 -0.00014 -0.00103 1.02479 D60 -3.13046 0.00001 -0.00121 0.00041 -0.00080 -3.13126 D61 1.05443 0.00000 -0.00111 0.00033 -0.00078 1.05365 D62 -1.03903 -0.00000 -0.00114 0.00028 -0.00086 -1.03988 D63 1.78525 -0.00005 -0.00110 -0.00115 -0.00225 1.78300 D64 -1.35052 -0.00008 -0.00026 -0.00235 -0.00261 -1.35313 D65 -2.32546 0.00002 -0.00182 -0.00007 -0.00188 -2.32734 D66 0.82195 -0.00000 -0.00097 -0.00127 -0.00224 0.81971 D67 -0.24348 0.00001 -0.00161 -0.00039 -0.00200 -0.24548 D68 2.90393 -0.00002 -0.00076 -0.00160 -0.00236 2.90156 D69 -0.00090 -0.00000 -0.00035 0.00030 -0.00005 -0.00095 D70 3.12810 0.00000 -0.00035 0.00024 -0.00011 3.12799 D71 -3.13224 -0.00000 -0.00018 0.00016 -0.00002 -3.13225 D72 -0.00324 0.00000 -0.00018 0.00010 -0.00008 -0.00332 D73 -3.13050 -0.00001 0.00056 -0.00060 -0.00004 -3.13054 D74 0.01745 -0.00001 0.00089 -0.00092 -0.00004 0.01741 D75 0.00102 -0.00001 0.00040 -0.00047 -0.00007 0.00095 D76 -3.13422 -0.00001 0.00072 -0.00079 -0.00007 -3.13429 D77 3.13262 0.00001 -0.00015 0.00023 0.00008 3.13270 D78 -0.00673 0.00001 -0.00013 0.00015 0.00002 -0.00671 D79 0.00341 0.00001 -0.00015 0.00030 0.00015 0.00355 D80 -3.13595 0.00000 -0.00013 0.00021 0.00008 -3.13586 D81 0.00084 0.00001 -0.00028 0.00043 0.00015 0.00099 D82 -3.14057 0.00000 -0.00007 0.00002 -0.00005 -3.14062 D83 3.13595 0.00001 -0.00060 0.00075 0.00015 3.13610 D84 -0.00546 0.00000 -0.00040 0.00035 -0.00005 -0.00551 D85 0.00511 0.00001 0.00008 -0.00024 -0.00016 0.00495 D86 3.13982 -0.00002 0.00026 -0.00089 -0.00064 3.13918 D87 -3.13511 0.00002 -0.00008 0.00047 0.00039 -3.13472 D88 -0.00040 -0.00001 0.00010 -0.00018 -0.00009 -0.00048 D89 -3.10118 -0.00003 -0.00241 -0.00083 -0.00324 -3.10441 D90 0.03998 -0.00004 -0.00230 -0.00095 -0.00325 0.03672 D91 0.03899 -0.00004 -0.00224 -0.00157 -0.00381 0.03517 D92 -3.10305 -0.00005 -0.00214 -0.00169 -0.00383 -3.10687 D93 3.14104 0.00000 -0.00016 0.00031 0.00015 3.14119 D94 -0.00134 -0.00001 0.00029 -0.00034 -0.00006 -0.00140 D95 -0.00280 0.00001 -0.00019 0.00039 0.00021 -0.00259 D96 3.13800 -0.00000 0.00026 -0.00026 0.00000 3.13801 D97 3.14012 -0.00001 0.00037 -0.00066 -0.00029 3.13983 D98 -0.00068 -0.00000 -0.00008 -0.00000 -0.00008 -0.00076 D99 -0.00166 -0.00001 0.00017 -0.00026 -0.00009 -0.00175 D100 3.14073 0.00001 -0.00028 0.00040 0.00011 3.14084 D101 -3.14093 -0.00001 0.00000 -0.00022 -0.00022 -3.14115 D102 0.00414 -0.00001 -0.00016 -0.00029 -0.00045 0.00368 D103 0.00109 -0.00000 -0.00011 -0.00009 -0.00020 0.00089 D104 -3.13702 -0.00001 -0.00026 -0.00017 -0.00044 -3.13746 D105 3.14152 0.00001 -0.00004 0.00022 0.00018 -3.14148 D106 0.00068 0.00000 0.00004 0.00014 0.00017 0.00086 D107 -0.00050 0.00000 0.00007 0.00010 0.00017 -0.00033 D108 -3.14133 0.00000 0.00014 0.00002 0.00016 -3.14117 D109 -0.00097 0.00000 0.00007 0.00002 0.00010 -0.00087 D110 -3.14070 0.00000 -0.00004 0.00003 -0.00001 -3.14071 D111 3.13720 0.00001 0.00023 0.00010 0.00033 3.13752 D112 -0.00254 0.00001 0.00011 0.00011 0.00022 -0.00232 D113 -0.00022 -0.00000 0.00000 -0.00003 -0.00003 -0.00025 D114 -3.14146 -0.00000 0.00004 -0.00012 -0.00008 -3.14154 D115 3.14061 0.00000 -0.00007 0.00005 -0.00002 3.14059 D116 -0.00063 -0.00000 -0.00004 -0.00004 -0.00007 -0.00071 D117 0.00023 0.00000 -0.00000 0.00005 0.00005 0.00028 D118 -3.14048 0.00000 -0.00011 0.00009 -0.00002 -3.14050 D119 3.13997 0.00000 0.00011 0.00004 0.00015 3.14013 D120 -0.00074 0.00000 0.00001 0.00008 0.00009 -0.00065 D121 0.00036 -0.00000 -0.00004 -0.00004 -0.00008 0.00028 D122 3.14107 -0.00000 0.00007 -0.00008 -0.00001 3.14106 D123 -3.14158 0.00000 -0.00007 0.00004 -0.00003 3.14157 D124 -0.00087 0.00000 0.00004 0.00000 0.00004 -0.00083 Item Value Threshold Converged? Maximum Force 0.000242 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.034253 0.000006 NO RMS Displacement 0.005798 0.000004 NO Predicted change in Energy=-2.216742D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758313 -1.453917 2.595885 2 9 0 -3.559436 -1.034294 1.725438 3 9 0 -6.949689 -0.996861 -1.511601 4 8 0 -0.807175 0.385188 -1.202545 5 7 0 -2.251099 1.999223 0.852661 6 7 0 1.599390 -1.025287 0.201624 7 7 0 -2.028644 2.784460 -0.236458 8 7 0 -3.927259 3.419247 0.832769 9 7 0 8.785474 0.605597 -1.735591 10 6 0 -1.522421 -0.150186 -0.109515 11 6 0 -0.842981 -1.504383 0.254032 12 6 0 -1.423652 0.831914 1.080226 13 6 0 -2.985380 -0.391196 -0.484403 14 6 0 -0.759381 -2.418385 -0.963609 15 6 0 0.515754 -1.310856 0.862486 16 6 0 -3.938455 -0.819559 0.439844 17 6 0 -3.439765 -0.176975 -1.787378 18 6 0 2.688088 -0.895616 1.035925 19 6 0 -5.271839 -1.030076 0.129646 20 6 0 -4.767289 -0.375881 -2.152514 21 6 0 -3.389010 2.383499 1.459799 22 6 0 2.414959 -1.090948 2.371057 23 6 0 -5.661825 -0.800247 -1.181768 24 6 0 3.995746 -0.575942 0.460764 25 6 0 -3.062977 3.616168 -0.192646 26 6 0 5.146181 -0.475926 1.259962 27 6 0 4.117253 -0.362334 -0.921279 28 6 0 6.375978 -0.172583 0.703470 29 6 0 5.342800 -0.058769 -1.489943 30 6 0 6.485369 0.039154 -0.680809 31 6 0 7.748586 0.350291 -1.259129 32 1 0 -1.483245 -1.969721 1.012189 33 1 0 -0.382847 1.150998 1.186873 34 1 0 -1.750532 0.376659 2.016053 35 1 0 -0.116793 -1.976101 -1.726192 36 1 0 -1.750772 -2.579993 -1.394687 37 1 0 -0.344573 -3.389263 -0.683856 38 1 0 -1.062438 1.322356 -1.275012 39 1 0 -2.718007 0.149905 -2.528323 40 1 0 -5.975795 -1.358272 0.884000 41 1 0 -5.108416 -0.207268 -3.167143 42 1 0 -3.769672 1.890206 2.343688 43 1 0 3.087968 -1.047517 3.215551 44 1 0 -3.185396 4.396961 -0.930156 45 1 0 5.082067 -0.639970 2.331204 46 1 0 3.230468 -0.438512 -1.540998 47 1 0 7.258122 -0.098712 1.330465 48 1 0 5.425841 0.104544 -2.559277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424558 0.000000 3 F 8.746064 4.687605 0.000000 4 O 4.501237 4.261801 6.303653 0.000000 5 N 4.900976 3.416974 6.053346 2.985615 0.000000 6 N 2.573639 5.379179 8.719100 3.122929 4.939410 7 N 5.809745 4.557987 6.335697 2.860387 1.360980 8 N 6.986479 4.556993 5.842360 4.804471 2.196902 9 N 9.350862 12.925354 15.818135 9.609976 11.421348 10 C 3.771028 2.880647 5.669033 1.411707 2.465098 11 C 2.837422 3.124923 6.377062 2.386080 3.823140 12 C 3.504743 2.908712 6.371740 2.406377 1.448814 13 C 4.963143 2.372028 4.139772 2.421379 2.835668 14 C 3.987931 4.121527 6.375024 2.814141 5.003930 15 C 1.756125 4.174727 7.840135 2.981788 4.314185 16 C 5.206779 1.357394 3.592646 3.735474 3.311060 17 C 6.202212 3.617900 3.614946 2.754738 3.621957 18 C 2.543464 6.286987 9.969297 4.343739 5.727935 19 C 6.528760 2.340704 2.347334 4.869387 4.338695 20 C 7.364899 4.114721 2.357807 4.142966 4.582948 21 C 5.763396 3.432334 5.738858 4.212741 1.345781 22 C 1.710781 6.009444 10.138072 5.033066 5.798859 23 C 7.477708 3.595367 1.343890 4.997330 4.858908 24 C 3.976249 7.673999 11.129688 5.172854 6.768170 25 C 6.934258 5.054930 6.174643 4.067896 2.089576 26 C 4.689834 8.735915 12.420266 6.499839 7.811018 27 C 4.984424 8.147895 11.100825 4.988777 7.019952 28 C 6.064751 10.024939 13.533638 7.452629 8.897496 29 C 6.297456 9.515257 12.328251 6.172673 8.209167 30 C 6.764995 10.384624 13.500530 7.319368 9.084012 31 C 8.184145 11.776930 14.762041 8.556020 10.352407 32 H 2.792621 2.386276 6.099015 3.302683 4.045685 33 H 3.173822 3.893106 7.417444 2.544767 2.078833 34 H 3.159354 2.312440 6.431340 3.354008 2.058339 35 H 4.440590 4.965133 6.906043 2.515257 5.197013 36 H 4.846464 3.923726 5.435873 3.117625 5.125438 37 H 3.964672 4.656814 7.073635 3.837905 5.918742 38 H 5.099674 4.559770 6.332019 0.974010 2.529438 39 H 6.396449 4.494977 4.500658 2.337589 3.881885 40 H 6.948950 2.579103 2.611128 5.840201 5.014690 41 H 8.317761 5.198141 2.598954 4.765640 5.402933 42 H 5.634662 2.996520 5.771561 4.859757 2.130988 43 H 2.444676 6.812385 11.095183 6.061713 6.585705 44 H 7.887876 6.057278 6.603127 4.671665 3.130575 45 H 4.407655 8.671679 12.635572 6.944171 7.932638 46 H 4.925079 7.558264 10.195500 4.134682 6.459082 47 H 6.759096 10.865122 14.517090 8.467545 9.749610 48 H 7.126733 10.019528 12.468539 6.385137 8.611999 6 7 8 9 10 6 N 0.000000 7 N 5.279083 0.000000 8 N 7.120118 2.269568 0.000000 9 N 7.619212 11.132834 13.271273 0.000000 10 C 3.257041 2.980691 4.405904 10.462698 0.000000 11 C 2.489469 4.476667 5.838650 10.055733 1.558093 12 C 3.655122 2.431482 3.608819 10.592748 1.545884 13 C 4.678976 3.325900 4.140237 11.879061 1.529338 14 C 2.976960 5.404569 6.880434 10.042146 2.540951 15 C 1.300982 4.945023 6.489616 8.877560 2.538917 16 C 5.546782 4.134454 4.256994 12.986992 2.566529 17 C 5.483507 3.628596 4.476118 12.250370 2.547969 18 C 1.377728 6.116329 7.900768 6.863896 4.426747 19 C 6.871608 5.020262 4.700932 14.274544 3.858696 20 C 6.818966 4.599913 4.901078 13.594651 3.841087 21 C 6.171463 2.211030 1.325011 12.711786 3.516597 22 C 2.318599 6.446978 7.932964 7.767000 4.747761 23 C 7.395246 5.190736 4.987105 14.526100 4.325155 24 C 2.451854 6.933376 8.881100 5.400139 5.563871 25 C 6.590617 1.327970 1.355447 12.321933 4.070092 26 C 3.741871 8.021689 9.883429 4.836061 6.815558 27 C 2.835499 6.938540 9.060420 4.836557 5.701745 28 C 4.877985 8.959086 10.912133 3.515716 7.940161 29 C 4.220033 7.999585 10.169836 3.514788 7.003228 30 C 5.077846 8.956705 11.051641 2.593050 8.030376 31 C 6.468279 10.127451 12.252342 1.169331 9.355409 32 H 3.324396 4.945586 5.919998 10.937512 2.137864 33 H 3.104222 2.720793 4.222937 9.638276 2.161557 34 H 4.059505 3.308875 3.923728 11.186361 2.201735 35 H 2.750601 5.342043 7.083623 9.269068 2.814854 36 H 4.023543 5.495093 6.759403 11.012569 2.758219 37 H 3.186134 6.414913 7.841658 10.021118 3.494112 38 H 3.844114 2.037129 4.128788 9.884698 1.933481 39 H 5.241528 3.559317 4.842296 11.539765 2.714795 40 H 7.613143 5.830750 5.198443 15.119990 4.720072 41 H 7.550656 5.198494 5.526847 13.991079 4.712930 42 H 6.474208 3.238522 2.155383 13.263576 3.902760 43 H 3.361564 7.264994 8.651187 7.727107 5.754734 44 H 7.319555 2.102249 2.148067 12.582722 4.910752 45 H 4.100319 8.299507 9.994524 5.639635 7.058064 46 H 2.457937 6.304573 8.470545 5.655628 4.972146 47 H 5.844148 9.849465 11.736119 3.497079 8.897985 48 H 4.851888 8.255106 10.486835 3.495233 7.371877 11 12 13 14 15 11 C 0.000000 12 C 2.545203 0.000000 13 C 2.524747 2.526471 0.000000 14 C 1.524808 3.896531 3.048639 0.000000 15 C 1.501276 2.898305 3.862360 2.487411 0.000000 16 C 3.175762 3.075985 1.395020 3.825236 4.501108 17 C 3.559867 3.647700 1.396460 3.589842 4.894241 18 C 3.667478 4.460127 5.895259 4.266380 2.218454 19 C 4.455920 4.379401 2.452166 4.846120 5.840558 20 C 4.739744 4.805131 2.440907 4.652810 6.154263 21 C 4.801224 2.532611 3.412004 5.987147 5.408532 22 C 3.907287 4.483144 6.148737 4.791505 2.435390 23 C 5.077262 5.073724 2.795889 5.167196 6.527034 24 C 4.931331 5.633442 7.047240 5.294778 3.579361 25 C 5.598924 3.472702 4.018721 6.505134 6.180307 26 C 6.159519 6.701153 8.316987 6.602505 4.721859 27 C 5.223940 6.011147 7.116115 5.292513 4.129444 28 C 7.354526 7.873067 9.438954 7.663949 5.971865 29 C 6.587498 7.292733 8.395248 6.563644 5.513803 30 C 7.547261 8.141396 9.482556 7.655447 6.311941 31 C 8.918772 9.478106 10.787401 8.952006 7.718453 32 H 1.096030 2.803095 2.643471 2.151525 2.110098 33 H 2.851835 1.093830 3.456111 4.184118 2.640726 34 H 2.732524 1.090816 2.892531 4.203931 3.051963 35 H 2.161286 4.179571 3.504676 1.090902 2.746620 36 H 2.167786 4.227683 2.672771 1.093069 3.441319 37 H 2.163520 4.700503 4.000256 1.092215 2.729672 38 H 3.221272 2.432726 2.694259 3.765894 3.740775 39 H 3.740841 3.893856 2.131170 3.588964 4.908016 40 H 5.173392 5.055435 3.427877 5.634578 6.491758 41 H 5.619687 5.718175 3.426106 5.353383 7.006219 42 H 4.945242 2.867077 3.717258 6.209993 5.550282 43 H 4.942841 5.333535 7.141847 5.843522 3.496076 44 H 6.458720 4.455888 4.813019 7.234335 7.035002 45 H 6.337827 6.786441 8.548289 6.938377 4.843391 46 H 4.577248 5.490504 6.305188 4.491344 3.729262 47 H 8.292315 8.735095 10.407143 8.655866 6.866427 48 H 7.057016 7.790417 8.677528 6.867918 6.149860 16 17 18 19 20 16 C 0.000000 17 C 2.371102 0.000000 18 C 6.653733 6.785135 0.000000 19 C 1.385083 2.785545 8.012481 0.000000 20 C 2.757560 1.391118 8.125202 2.427097 0.000000 21 C 3.406138 4.135548 6.918336 4.119083 4.750015 22 C 6.645983 7.239179 1.376710 8.007152 8.518139 23 C 2.366433 2.385956 8.639925 1.387342 1.386589 24 C 7.937968 7.778184 1.463890 9.284612 9.146586 25 C 4.565324 4.131958 7.412175 5.154661 4.762586 26 C 9.128049 9.115597 2.503708 10.493800 10.484841 27 C 8.182673 7.608745 2.481441 9.471292 8.969460 28 C 10.338065 10.126852 3.772775 11.693425 11.505232 29 C 9.510235 8.788395 3.758699 10.781329 10.136738 30 C 10.519000 9.988968 4.270868 11.833513 11.356077 31 C 11.867686 11.213217 5.694576 13.166836 12.568715 32 H 2.771012 3.857394 4.307468 4.001907 4.831213 33 H 4.133218 4.467038 3.693515 5.456836 5.718933 34 H 2.949979 4.198346 4.720242 4.235214 5.200394 35 H 4.542511 3.779252 4.082168 5.560000 4.936555 36 H 3.354189 2.963343 5.333710 4.138085 3.812058 37 H 4.558735 4.595299 4.286368 5.523178 5.549581 38 H 3.974922 2.856956 4.932167 5.022555 4.168926 39 H 3.352517 1.084796 6.559180 3.870299 2.148776 40 H 2.153657 3.868226 8.677557 1.082735 3.412623 41 H 3.841102 2.165425 8.883979 3.401844 1.083637 42 H 3.316012 4.631175 7.153581 3.960623 5.132857 43 H 7.558249 8.270335 2.221205 8.911200 9.537939 44 H 5.445740 4.660517 8.147065 5.910090 5.174608 45 H 9.218422 9.476218 2.733906 10.592564 10.825123 46 H 7.447308 6.679904 2.672762 8.685058 8.021346 47 H 11.255050 11.143242 4.648335 12.621780 12.522718 48 H 9.876170 8.903597 4.628292 11.088644 10.212549 21 22 23 24 25 21 C 0.000000 22 C 6.825556 0.000000 23 C 4.720149 8.828448 0.000000 24 C 8.018166 2.532457 9.798822 0.000000 25 C 2.087186 7.664026 5.218917 8.235673 0.000000 26 C 9.003650 3.012036 11.085135 1.404358 9.286850 27 C 8.339851 3.777322 9.792343 1.403722 8.241062 28 C 10.122280 4.394759 12.200687 2.426336 10.210364 29 C 9.534681 4.954288 11.033881 2.426372 9.265270 30 C 10.372151 5.211454 12.186463 2.807090 10.208048 31 C 11.643562 6.610824 13.459898 4.230809 11.344304 32 H 4.773135 4.220753 4.862268 5.680320 5.928688 33 H 3.260454 3.775756 6.106179 4.762524 3.894000 34 H 2.649798 4.430713 5.187425 6.028772 4.134644 35 H 6.313799 4.897010 5.694419 4.863764 6.504249 36 H 5.955515 5.809594 4.302228 6.362498 6.446642 37 H 6.869398 4.714844 5.934989 5.297480 7.530410 38 H 3.744082 5.586604 5.066409 5.674652 3.230364 39 H 4.619989 7.203539 3.373731 7.384848 4.193969 40 H 4.585177 8.525699 2.162722 10.011134 5.864190 41 H 5.574677 9.383694 2.144668 9.807314 5.258338 42 H 1.081435 6.865689 4.821578 8.362357 3.148230 43 H 7.536961 1.080740 9.795736 2.938588 8.438003 44 H 3.131673 8.507592 5.762550 8.844955 1.080993 45 H 9.036584 2.705261 11.304772 2.163964 9.530282 46 H 7.796539 4.049062 8.906895 2.147461 7.606967 47 H 10.933412 5.052088 13.180610 3.409871 11.074534 48 H 9.952296 5.899390 11.209483 3.410114 9.486437 26 27 28 29 30 26 C 0.000000 27 C 2.414416 0.000000 28 C 1.383510 2.788844 0.000000 29 C 2.788307 1.384737 2.427235 0.000000 30 C 2.413571 2.413916 1.404645 1.403478 0.000000 31 C 3.714965 3.715987 2.451376 2.451206 1.423720 32 H 6.800155 6.139021 8.067986 7.517134 8.390509 33 H 5.763885 5.194745 6.904147 6.435209 7.203945 34 H 6.990224 6.603403 8.250133 7.924454 8.672776 35 H 6.234303 4.602094 7.163240 5.791298 6.981591 36 H 7.683893 6.290933 8.731663 7.528904 8.671999 37 H 6.512629 5.396903 7.578753 6.639893 7.642130 38 H 6.943115 5.458251 7.840871 6.555972 7.679132 39 H 8.751470 7.040296 9.656555 8.130092 9.387636 40 H 11.163253 10.301483 12.409864 11.637650 12.636536 41 H 11.172654 9.496364 12.119164 10.585980 11.859951 42 H 9.287921 8.828224 10.482348 10.076328 10.850800 43 H 2.896081 4.317669 4.229311 5.310703 5.282501 44 H 9.897313 8.716631 10.722375 9.638310 10.610200 45 H 1.085625 3.403908 2.131237 3.873879 3.391561 46 H 3.393631 1.084547 3.873317 2.146801 3.400363 47 H 2.146522 3.873617 1.084785 3.409510 2.159023 48 H 3.873208 2.147886 3.409557 1.084916 2.157665 31 32 33 34 35 31 C 0.000000 32 H 9.786116 0.000000 33 H 8.529024 3.313651 0.000000 34 H 10.047923 2.566065 1.776993 0.000000 35 H 8.215499 3.060387 4.281995 4.712641 0.000000 36 H 9.941968 2.497409 4.738772 4.513860 1.773265 37 H 8.933892 2.487618 4.910709 4.842355 1.770699 38 H 8.864497 4.030651 2.559704 3.492696 3.460871 39 H 10.545169 4.307283 4.500871 4.651750 3.453931 40 H 13.995386 4.535781 6.137527 4.705781 6.443813 41 H 13.009761 5.806456 6.567598 6.203376 5.488298 42 H 12.166425 4.679709 3.654482 2.544621 6.697446 43 H 6.610446 5.157641 4.582092 5.184415 5.962683 44 H 11.663435 6.870565 4.782506 5.186695 7.118000 45 H 4.580549 6.827252 5.863646 6.915003 6.728733 46 H 4.595111 5.575165 4.798320 6.174746 3.688175 47 H 2.673604 8.945025 7.743823 9.047202 8.201043 48 H 2.673186 8.049436 6.990677 8.515164 5.978620 36 37 38 39 40 36 H 0.000000 37 H 1.771326 0.000000 38 H 3.964398 4.802515 0.000000 39 H 3.110148 4.643379 2.384605 0.000000 40 H 4.953366 6.188195 5.999015 4.952951 0.000000 41 H 4.477187 6.243878 4.721213 2.499943 4.299874 42 H 6.167177 6.983561 4.554839 5.279312 4.189304 43 H 6.856834 5.698376 6.557997 8.254409 9.364000 44 H 7.138054 8.291937 3.752209 4.561806 6.648322 45 H 8.020825 6.789523 7.389889 9.223886 11.175271 46 H 5.424030 4.714079 4.647628 6.058499 9.564615 47 H 9.733620 8.525619 8.834006 10.699309 13.301217 48 H 7.750276 7.001540 6.725337 8.144033 11.999720 41 42 43 44 45 41 H 0.000000 42 H 6.046560 0.000000 43 H 10.422357 7.511165 0.000000 44 H 5.468184 4.164523 9.283552 0.000000 45 H 11.587278 9.206261 2.219143 10.215581 0.000000 46 H 8.499107 8.337607 4.797495 8.057186 4.296854 47 H 13.159465 11.251429 4.673752 11.592608 2.455535 48 H 10.556387 10.572848 6.335735 9.758703 4.958758 46 47 48 46 H 0.000000 47 H 4.958101 0.000000 48 H 2.480214 4.304493 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2933250 0.0606721 0.0594426 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3567592963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000336 0.000168 0.000460 Rot= 1.000000 0.000026 -0.000007 0.000059 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2447 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3282 1274. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759035 A.U. after 9 cycles NFock= 9 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 0.000012512 -0.000016196 0.000046993 2 9 -0.000029542 -0.000004789 0.000076136 3 9 0.000120022 0.000023807 0.000030227 4 8 -0.000001611 0.000068920 0.000063059 5 7 0.000153345 -0.000038959 -0.000027965 6 7 -0.000097469 -0.000010940 0.000036036 7 7 0.000046188 -0.000010586 -0.000010617 8 7 0.000080704 -0.000075555 0.000035553 9 7 0.000032471 0.000001529 0.000038766 10 6 -0.000008538 0.000104387 -0.000042508 11 6 0.000022623 -0.000107566 0.000010055 12 6 -0.000056759 0.000040761 0.000066051 13 6 -0.000043021 -0.000025771 0.000053287 14 6 -0.000012152 -0.000066983 -0.000040544 15 6 -0.000006799 0.000034363 -0.000061771 16 6 -0.000092637 -0.000019469 -0.000124595 17 6 -0.000097722 0.000006768 -0.000124261 18 6 -0.000006987 -0.000028785 0.000052540 19 6 0.000103390 0.000003766 0.000090032 20 6 0.000076720 0.000010217 0.000016285 21 6 -0.000197375 0.000034273 0.000077598 22 6 0.000047744 0.000019065 -0.000030019 23 6 -0.000174779 -0.000025304 -0.000081226 24 6 0.000044164 -0.000005814 0.000071012 25 6 -0.000021015 0.000041216 -0.000049769 26 6 0.000045999 0.000014780 0.000051736 27 6 0.000065359 0.000017219 -0.000195725 28 6 -0.000020098 -0.000023876 0.000092232 29 6 -0.000067061 -0.000005800 -0.000016023 30 6 0.000030999 0.000008125 0.000000942 31 6 -0.000118122 -0.000008915 -0.000054321 32 1 0.000007964 0.000035474 -0.000016234 33 1 -0.000001142 0.000001785 -0.000024290 34 1 0.000063358 0.000035485 -0.000014176 35 1 0.000017467 0.000013110 -0.000007621 36 1 0.000035325 -0.000000782 0.000012138 37 1 -0.000005720 0.000019540 -0.000009348 38 1 -0.000007459 -0.000028663 0.000001819 39 1 0.000008702 0.000016256 0.000031212 40 1 -0.000018832 -0.000002664 -0.000000194 41 1 -0.000015250 0.000000832 -0.000019415 42 1 0.000029382 -0.000041885 -0.000010656 43 1 0.000016329 -0.000022226 0.000002059 44 1 0.000010770 -0.000005707 0.000005385 45 1 -0.000000489 0.000015848 -0.000006532 46 1 0.000039614 0.000010502 0.000008355 47 1 -0.000002608 -0.000005041 0.000024584 48 1 -0.000007964 0.000004252 -0.000026281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197375 RMS 0.000053868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170767 RMS 0.000036818 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.44D-06 DEPred=-2.22D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 5.0454D-01 5.1297D-02 Trust test= 1.10D+00 RLast= 1.71D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 0 0 Eigenvalues --- 0.00252 0.00366 0.00451 0.00654 0.00884 Eigenvalues --- 0.00918 0.01071 0.01281 0.01473 0.01585 Eigenvalues --- 0.01680 0.01702 0.01759 0.01801 0.01948 Eigenvalues --- 0.02040 0.02044 0.02120 0.02128 0.02146 Eigenvalues --- 0.02164 0.02171 0.02173 0.02188 0.02200 Eigenvalues --- 0.02210 0.02214 0.02231 0.02242 0.02257 Eigenvalues --- 0.02261 0.02273 0.02350 0.02443 0.02462 Eigenvalues --- 0.02541 0.02697 0.03106 0.03887 0.04921 Eigenvalues --- 0.04987 0.05415 0.05632 0.05646 0.05687 Eigenvalues --- 0.05945 0.06720 0.07397 0.09288 0.12752 Eigenvalues --- 0.15121 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16016 0.16110 0.16171 0.16942 Eigenvalues --- 0.17415 0.18967 0.19552 0.21950 0.22235 Eigenvalues --- 0.22410 0.22836 0.23314 0.23573 0.23764 Eigenvalues --- 0.24193 0.24525 0.24783 0.24890 0.24951 Eigenvalues --- 0.24999 0.25000 0.25109 0.25470 0.26934 Eigenvalues --- 0.27585 0.27999 0.28413 0.29102 0.29290 Eigenvalues --- 0.30302 0.32393 0.33130 0.33356 0.34265 Eigenvalues --- 0.34346 0.34519 0.34579 0.34844 0.35231 Eigenvalues --- 0.35305 0.35378 0.35385 0.35450 0.35518 Eigenvalues --- 0.35639 0.35720 0.35835 0.35909 0.36204 Eigenvalues --- 0.36614 0.39841 0.41417 0.41980 0.42225 Eigenvalues --- 0.42883 0.42990 0.44709 0.45075 0.46034 Eigenvalues --- 0.46532 0.46712 0.47013 0.47048 0.47502 Eigenvalues --- 0.47794 0.48136 0.48520 0.50764 0.51508 Eigenvalues --- 0.52559 0.53245 0.55077 0.56578 0.59386 Eigenvalues --- 0.62035 0.64328 1.22366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.03933462D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11358 -0.41814 -0.49851 -0.19050 0.04095 RFO-DIIS coefs: -0.01643 -0.03095 Iteration 1 RMS(Cart)= 0.00761842 RMS(Int)= 0.00001641 Iteration 2 RMS(Cart)= 0.00002786 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31859 0.00006 -0.00080 0.00034 -0.00047 3.31813 R2 3.23291 0.00003 0.00012 0.00009 0.00021 3.23312 R3 2.56510 0.00007 -0.00020 0.00018 -0.00002 2.56508 R4 2.53958 -0.00013 0.00027 -0.00029 -0.00001 2.53957 R5 2.66774 -0.00004 0.00053 -0.00029 0.00024 2.66798 R6 1.84061 -0.00003 -0.00000 -0.00006 -0.00006 1.84055 R7 2.57188 0.00001 0.00020 -0.00014 0.00006 2.57194 R8 2.73786 -0.00013 0.00012 -0.00033 -0.00021 2.73766 R9 2.54316 0.00007 -0.00040 0.00028 -0.00012 2.54304 R10 2.45850 -0.00004 0.00015 -0.00013 0.00002 2.45852 R11 2.60353 0.00005 -0.00015 0.00003 -0.00011 2.60342 R12 2.50950 0.00001 0.00001 0.00006 0.00007 2.50957 R13 2.50391 -0.00006 0.00026 -0.00026 -0.00001 2.50390 R14 2.56142 0.00005 -0.00004 0.00002 -0.00002 2.56140 R15 2.20972 0.00001 -0.00007 0.00001 -0.00007 2.20965 R16 2.94437 0.00012 -0.00033 0.00031 -0.00002 2.94435 R17 2.92130 0.00001 -0.00004 0.00005 0.00001 2.92131 R18 2.89003 0.00017 -0.00035 0.00055 0.00020 2.89023 R19 2.88147 0.00005 -0.00001 0.00009 0.00008 2.88155 R20 2.83700 0.00002 0.00013 -0.00001 0.00012 2.83712 R21 2.07120 -0.00003 0.00027 -0.00007 0.00020 2.07139 R22 2.06704 -0.00000 -0.00002 0.00000 -0.00001 2.06703 R23 2.06134 -0.00005 0.00009 -0.00013 -0.00003 2.06131 R24 2.63621 0.00005 0.00002 0.00011 0.00013 2.63634 R25 2.63893 0.00010 -0.00033 0.00020 -0.00013 2.63880 R26 2.06151 0.00002 -0.00011 0.00006 -0.00005 2.06146 R27 2.06560 -0.00004 0.00005 -0.00009 -0.00004 2.06556 R28 2.06399 -0.00002 0.00004 -0.00005 -0.00001 2.06398 R29 2.61743 -0.00006 0.00005 -0.00010 -0.00006 2.61737 R30 2.62883 -0.00004 0.00019 -0.00010 0.00009 2.62893 R31 2.04997 -0.00001 0.00004 -0.00002 0.00002 2.04999 R32 2.60160 -0.00004 0.00006 -0.00005 0.00001 2.60161 R33 2.76635 0.00005 0.00004 0.00008 0.00012 2.76648 R34 2.62170 0.00006 -0.00004 0.00009 0.00005 2.62175 R35 2.04607 0.00001 -0.00002 0.00003 0.00001 2.04608 R36 2.62027 0.00002 -0.00016 0.00004 -0.00012 2.62015 R37 2.04778 0.00002 -0.00005 0.00005 -0.00000 2.04777 R38 2.04362 -0.00000 0.00014 -0.00003 0.00011 2.04372 R39 2.04230 0.00001 0.00000 0.00002 0.00002 2.04232 R40 2.65385 0.00003 -0.00008 0.00002 -0.00005 2.65380 R41 2.65265 0.00016 -0.00016 0.00024 0.00008 2.65272 R42 2.04278 -0.00001 0.00012 -0.00006 0.00006 2.04284 R43 2.61445 -0.00007 -0.00003 -0.00008 -0.00011 2.61435 R44 2.05153 -0.00001 0.00011 -0.00002 0.00009 2.05162 R45 2.61677 -0.00010 0.00011 -0.00014 -0.00003 2.61674 R46 2.04950 -0.00004 0.00004 -0.00006 -0.00003 2.04947 R47 2.65439 0.00009 -0.00010 0.00012 0.00002 2.65442 R48 2.04995 0.00001 0.00004 0.00002 0.00006 2.05001 R49 2.65219 0.00003 -0.00009 0.00004 -0.00005 2.65214 R50 2.05019 0.00003 0.00002 0.00005 0.00007 2.05027 R51 2.69044 -0.00007 0.00018 -0.00011 0.00008 2.69052 A1 1.55754 0.00001 0.00020 -0.00007 0.00013 1.55767 A2 1.86473 -0.00001 -0.00002 -0.00023 -0.00025 1.86448 A3 2.09117 -0.00001 0.00044 -0.00028 0.00016 2.09133 A4 1.91185 0.00005 0.00002 0.00017 0.00019 1.91204 A5 2.26804 -0.00004 -0.00066 0.00002 -0.00063 2.26740 A6 1.95115 0.00003 0.00001 0.00010 0.00010 1.95125 A7 1.77996 -0.00003 0.00039 -0.00038 0.00001 1.77997 A8 1.78498 0.00006 0.00057 -0.00023 0.00035 1.78532 A9 1.86432 0.00004 0.00055 -0.00023 0.00032 1.86464 A10 1.89925 -0.00005 0.00012 -0.00076 -0.00064 1.89862 A11 1.93332 -0.00002 -0.00004 -0.00011 -0.00015 1.93317 A12 1.92274 -0.00004 0.00011 -0.00006 0.00005 1.92280 A13 1.91492 -0.00001 -0.00013 0.00018 0.00005 1.91497 A14 1.92825 0.00008 -0.00058 0.00094 0.00036 1.92861 A15 1.93752 0.00006 0.00013 0.00015 0.00028 1.93780 A16 1.95756 -0.00001 0.00011 -0.00016 -0.00005 1.95752 A17 1.85008 -0.00003 -0.00003 -0.00019 -0.00023 1.84986 A18 1.92975 -0.00004 0.00023 -0.00026 -0.00003 1.92972 A19 1.90701 0.00001 -0.00031 0.00037 0.00006 1.90707 A20 1.87872 0.00002 -0.00016 0.00012 -0.00004 1.87868 A21 1.93316 -0.00007 -0.00020 -0.00023 -0.00043 1.93273 A22 1.90045 0.00001 0.00048 -0.00029 0.00019 1.90064 A23 1.87535 0.00003 -0.00053 0.00049 -0.00004 1.87531 A24 1.89775 0.00001 0.00047 -0.00039 0.00007 1.89782 A25 1.95625 0.00004 -0.00029 0.00051 0.00022 1.95647 A26 1.89995 -0.00002 0.00008 -0.00010 -0.00001 1.89994 A27 2.14067 0.00010 -0.00058 0.00062 0.00004 2.14071 A28 2.11275 -0.00006 0.00031 -0.00039 -0.00007 2.11267 A29 2.02972 -0.00005 0.00026 -0.00022 0.00004 2.02976 A30 1.92569 -0.00001 -0.00008 -0.00013 -0.00021 1.92548 A31 1.93245 0.00001 -0.00002 0.00005 0.00003 1.93248 A32 1.92742 -0.00000 0.00012 -0.00003 0.00009 1.92752 A33 1.89495 0.00001 -0.00000 0.00009 0.00009 1.89504 A34 1.89202 0.00000 -0.00003 -0.00000 -0.00003 1.89199 A35 1.89025 -0.00000 0.00001 0.00002 0.00003 1.89028 A36 1.98694 -0.00003 0.00002 -0.00006 -0.00004 1.98689 A37 2.11128 0.00006 0.00029 0.00017 0.00046 2.11174 A38 2.18496 -0.00003 -0.00031 -0.00011 -0.00041 2.18454 A39 2.07750 0.00005 -0.00020 0.00025 0.00005 2.07755 A40 2.04527 -0.00007 0.00040 -0.00036 0.00004 2.04531 A41 2.16035 0.00002 -0.00021 0.00011 -0.00010 2.16025 A42 2.13351 0.00002 -0.00009 0.00012 0.00003 2.13353 A43 2.05673 -0.00004 0.00016 -0.00029 -0.00013 2.05661 A44 2.09293 0.00002 -0.00007 0.00017 0.00010 2.09303 A45 2.00110 -0.00000 0.00001 -0.00002 -0.00001 2.00109 A46 2.08117 0.00007 -0.00004 0.00012 0.00008 2.08125 A47 2.20091 -0.00007 0.00003 -0.00010 -0.00007 2.20084 A48 2.04556 0.00001 -0.00003 0.00007 0.00005 2.04561 A49 2.11289 0.00001 -0.00001 0.00005 0.00004 2.11294 A50 2.12472 -0.00002 0.00003 -0.00012 -0.00009 2.12463 A51 2.06649 0.00000 -0.00009 0.00005 -0.00004 2.06645 A52 2.12224 0.00001 -0.00008 0.00009 0.00000 2.12224 A53 2.09445 -0.00001 0.00018 -0.00014 0.00004 2.09449 A54 1.93178 -0.00006 -0.00032 0.00002 -0.00030 1.93148 A55 2.13662 -0.00002 0.00012 -0.00019 -0.00008 2.13654 A56 2.21474 0.00008 0.00021 0.00018 0.00039 2.21513 A57 1.92801 -0.00001 -0.00023 0.00005 -0.00018 1.92783 A58 2.10466 0.00001 0.00007 0.00002 0.00009 2.10475 A59 2.25049 -0.00000 0.00016 -0.00008 0.00008 2.25057 A60 2.06820 0.00000 -0.00016 0.00007 -0.00009 2.06811 A61 2.08425 0.00001 0.00001 0.00006 0.00007 2.08432 A62 2.13073 -0.00001 0.00015 -0.00013 0.00002 2.13076 A63 2.12201 -0.00009 0.00008 -0.00020 -0.00012 2.12189 A64 2.09138 0.00006 0.00007 0.00008 0.00015 2.09152 A65 2.06980 0.00003 -0.00014 0.00012 -0.00002 2.06977 A66 2.01597 -0.00002 -0.00067 0.00041 -0.00026 2.01570 A67 2.11539 -0.00000 0.00037 -0.00025 0.00012 2.11551 A68 2.15180 0.00002 0.00031 -0.00016 0.00014 2.15194 A69 2.11167 -0.00002 0.00007 -0.00007 0.00000 2.11167 A70 2.09717 0.00001 -0.00001 0.00002 0.00001 2.09718 A71 2.07434 0.00001 -0.00006 0.00005 -0.00001 2.07433 A72 2.11098 -0.00002 0.00001 -0.00006 -0.00005 2.11093 A73 2.07273 0.00002 0.00005 0.00001 0.00006 2.07279 A74 2.09948 -0.00001 -0.00006 0.00005 -0.00001 2.09947 A75 2.09287 -0.00002 0.00017 -0.00007 0.00010 2.09297 A76 2.10052 -0.00001 -0.00005 -0.00001 -0.00006 2.10046 A77 2.08980 0.00003 -0.00012 0.00008 -0.00004 2.08976 A78 2.09330 -0.00003 0.00018 -0.00007 0.00011 2.09341 A79 2.10077 0.00001 -0.00008 0.00003 -0.00005 2.10071 A80 2.08912 0.00003 -0.00010 0.00004 -0.00006 2.08906 A81 2.08776 0.00006 -0.00029 0.00016 -0.00014 2.08762 A82 2.09712 -0.00001 0.00016 -0.00001 0.00015 2.09727 A83 2.09831 -0.00005 0.00013 -0.00015 -0.00002 2.09829 A84 3.14295 -0.00010 0.00188 -0.00593 -0.00405 3.13890 A85 3.14193 0.00000 -0.00016 0.00029 0.00013 3.14206 D1 0.00731 0.00001 -0.00012 0.00047 0.00035 0.00766 D2 -3.12941 -0.00000 -0.00012 0.00014 0.00002 -3.12939 D3 -0.00657 -0.00001 0.00030 -0.00053 -0.00024 -0.00681 D4 -3.14152 0.00001 0.00078 0.00012 0.00090 -3.14062 D5 -2.87612 0.00001 -0.00421 0.00083 -0.00337 -2.87949 D6 -0.80070 -0.00004 -0.00370 0.00023 -0.00348 -0.80417 D7 1.32236 0.00001 -0.00436 0.00082 -0.00354 1.31882 D8 3.00679 -0.00001 -0.00072 -0.00048 -0.00119 3.00559 D9 0.01575 0.00001 0.00057 0.00003 0.00060 0.01635 D10 -1.03362 0.00000 -0.00082 -0.00019 -0.00100 -1.03462 D11 1.05238 -0.00002 -0.00006 -0.00099 -0.00105 1.05133 D12 3.10756 -0.00002 0.00001 -0.00099 -0.00098 3.10658 D13 1.92253 -0.00001 -0.00231 -0.00080 -0.00311 1.91942 D14 -2.27465 -0.00003 -0.00155 -0.00161 -0.00316 -2.27781 D15 -0.21947 -0.00003 -0.00149 -0.00161 -0.00309 -0.22257 D16 -0.02243 -0.00001 -0.00054 -0.00016 -0.00070 -0.02313 D17 3.12879 -0.00001 -0.00185 -0.00030 -0.00214 3.12664 D18 -2.99344 0.00001 0.00079 0.00044 0.00123 -2.99221 D19 0.15777 0.00000 -0.00052 0.00030 -0.00021 0.15756 D20 -0.00580 -0.00000 -0.00010 -0.00026 -0.00036 -0.00616 D21 3.13068 0.00001 -0.00010 0.00009 -0.00001 3.13067 D22 0.00056 -0.00000 0.00034 -0.00017 0.00017 0.00073 D23 3.14037 -0.00000 -0.00053 0.00010 -0.00043 3.13994 D24 -0.00462 0.00000 -0.00043 0.00011 -0.00033 -0.00495 D25 3.12850 -0.00000 -0.00037 -0.00003 -0.00040 3.12810 D26 0.01803 0.00001 0.00026 0.00020 0.00046 0.01850 D27 -3.13371 0.00001 0.00163 0.00035 0.00198 -3.13173 D28 -0.00817 -0.00001 0.00012 -0.00020 -0.00007 -0.00824 D29 -3.14109 -0.00000 0.00006 -0.00006 0.00000 -3.14109 D30 -0.94627 -0.00001 0.00010 0.00005 0.00014 -0.94613 D31 1.22226 -0.00002 0.00057 -0.00030 0.00028 1.22254 D32 -3.01524 -0.00003 0.00042 -0.00036 0.00006 -3.01517 D33 -3.00636 0.00006 -0.00043 0.00112 0.00069 -3.00567 D34 -0.83783 0.00004 0.00005 0.00078 0.00083 -0.83701 D35 1.20786 0.00003 -0.00011 0.00072 0.00061 1.20847 D36 1.15029 -0.00001 0.00030 -0.00012 0.00018 1.15047 D37 -2.96436 -0.00002 0.00078 -0.00047 0.00031 -2.96405 D38 -0.91867 -0.00003 0.00063 -0.00053 0.00010 -0.91858 D39 1.28189 -0.00001 0.00252 -0.00066 0.00187 1.28376 D40 -0.80573 0.00001 0.00176 0.00009 0.00184 -0.80389 D41 -2.90700 0.00001 0.00152 0.00015 0.00167 -2.90533 D42 -2.96285 -0.00002 0.00332 -0.00141 0.00191 -2.96094 D43 1.23271 0.00001 0.00256 -0.00067 0.00189 1.23460 D44 -0.86856 0.00000 0.00232 -0.00061 0.00172 -0.86684 D45 -0.84424 -0.00000 0.00286 -0.00062 0.00224 -0.84200 D46 -2.93187 0.00002 0.00209 0.00013 0.00222 -2.92965 D47 1.25005 0.00001 0.00186 0.00019 0.00205 1.25209 D48 -3.05414 0.00003 0.00565 -0.00117 0.00448 -3.04966 D49 0.07669 0.00003 0.00510 -0.00048 0.00462 0.08131 D50 1.17502 -0.00001 0.00508 -0.00093 0.00414 1.17917 D51 -1.97734 -0.00001 0.00453 -0.00024 0.00429 -1.97305 D52 -0.94821 -0.00000 0.00540 -0.00158 0.00381 -0.94440 D53 2.18261 0.00000 0.00485 -0.00089 0.00396 2.18657 D54 1.11766 0.00000 -0.00122 0.00005 -0.00117 1.11649 D55 -0.98062 -0.00000 -0.00116 -0.00001 -0.00116 -0.98179 D56 -3.07415 -0.00000 -0.00123 -0.00005 -0.00128 -3.07543 D57 -1.06659 0.00000 -0.00163 0.00034 -0.00129 -1.06788 D58 3.11832 -0.00000 -0.00156 0.00028 -0.00128 3.11704 D59 1.02479 -0.00000 -0.00164 0.00024 -0.00140 1.02339 D60 -3.13126 0.00000 -0.00138 0.00013 -0.00125 -3.13251 D61 1.05365 -0.00000 -0.00131 0.00007 -0.00124 1.05240 D62 -1.03988 -0.00000 -0.00139 0.00003 -0.00136 -1.04124 D63 1.78300 -0.00003 -0.00383 0.00001 -0.00382 1.77919 D64 -1.35313 -0.00004 -0.00383 -0.00036 -0.00419 -1.35732 D65 -2.32734 0.00001 -0.00341 -0.00010 -0.00351 -2.33085 D66 0.81971 0.00000 -0.00341 -0.00047 -0.00388 0.81583 D67 -0.24548 0.00001 -0.00375 0.00026 -0.00349 -0.24897 D68 2.90156 -0.00000 -0.00375 -0.00011 -0.00386 2.89770 D69 -0.00095 0.00002 -0.00001 0.00066 0.00065 -0.00030 D70 3.12799 0.00000 -0.00053 0.00049 -0.00004 3.12794 D71 -3.13225 0.00002 0.00052 -0.00000 0.00051 -3.13174 D72 -0.00332 0.00000 -0.00000 -0.00018 -0.00018 -0.00350 D73 -3.13054 -0.00001 0.00034 -0.00062 -0.00028 -3.13081 D74 0.01741 -0.00001 0.00047 -0.00071 -0.00023 0.01718 D75 0.00095 -0.00001 -0.00019 0.00004 -0.00014 0.00080 D76 -3.13429 -0.00001 -0.00005 -0.00005 -0.00010 -3.13439 D77 3.13270 -0.00001 -0.00038 0.00003 -0.00035 3.13236 D78 -0.00671 -0.00001 -0.00037 0.00001 -0.00037 -0.00708 D79 0.00355 0.00000 0.00014 0.00020 0.00033 0.00389 D80 -3.13586 0.00001 0.00014 0.00017 0.00031 -3.13555 D81 0.00099 0.00001 0.00023 0.00006 0.00029 0.00128 D82 -3.14062 0.00000 -0.00006 0.00007 0.00000 -3.14062 D83 3.13610 0.00001 0.00009 0.00015 0.00024 3.13634 D84 -0.00551 0.00000 -0.00020 0.00016 -0.00004 -0.00555 D85 0.00495 0.00001 -0.00043 0.00052 0.00010 0.00504 D86 3.13918 -0.00001 -0.00096 -0.00020 -0.00116 3.13803 D87 -3.13472 0.00001 0.00051 0.00023 0.00075 -3.13397 D88 -0.00048 -0.00001 -0.00002 -0.00049 -0.00051 -0.00099 D89 -3.10441 -0.00004 -0.00601 -0.00149 -0.00750 -3.11191 D90 0.03672 -0.00004 -0.00600 -0.00148 -0.00748 0.02925 D91 0.03517 -0.00004 -0.00699 -0.00119 -0.00818 0.02700 D92 -3.10687 -0.00004 -0.00698 -0.00118 -0.00816 -3.11503 D93 3.14119 0.00000 0.00025 -0.00012 0.00013 3.14132 D94 -0.00140 -0.00001 -0.00009 -0.00008 -0.00017 -0.00157 D95 -0.00259 -0.00000 0.00025 -0.00010 0.00015 -0.00244 D96 3.13801 -0.00001 -0.00010 -0.00006 -0.00015 3.13785 D97 3.13983 -0.00001 -0.00043 0.00000 -0.00043 3.13939 D98 -0.00076 0.00000 -0.00009 -0.00004 -0.00012 -0.00089 D99 -0.00175 -0.00000 -0.00014 -0.00001 -0.00015 -0.00190 D100 3.14084 0.00000 0.00021 -0.00005 0.00016 3.14100 D101 -3.14115 -0.00000 -0.00034 -0.00009 -0.00043 -3.14158 D102 0.00368 -0.00001 -0.00078 -0.00024 -0.00102 0.00266 D103 0.00089 -0.00000 -0.00034 -0.00011 -0.00045 0.00044 D104 -3.13746 -0.00001 -0.00079 -0.00025 -0.00104 -3.13850 D105 -3.14148 0.00000 0.00028 0.00009 0.00037 -3.14112 D106 0.00086 0.00000 0.00027 0.00004 0.00032 0.00118 D107 -0.00033 0.00000 0.00028 0.00010 0.00038 0.00005 D108 -3.14117 0.00000 0.00028 0.00006 0.00034 -3.14084 D109 -0.00087 0.00000 0.00017 0.00004 0.00021 -0.00066 D110 -3.14071 -0.00000 -0.00004 -0.00002 -0.00007 -3.14078 D111 3.13752 0.00001 0.00060 0.00019 0.00079 3.13832 D112 -0.00232 0.00001 0.00039 0.00012 0.00051 -0.00180 D113 -0.00025 -0.00000 -0.00005 -0.00003 -0.00008 -0.00033 D114 -3.14154 -0.00000 -0.00012 -0.00006 -0.00018 3.14147 D115 3.14059 0.00000 -0.00004 0.00001 -0.00003 3.14055 D116 -0.00071 -0.00000 -0.00011 -0.00001 -0.00013 -0.00083 D117 0.00028 0.00000 0.00008 0.00003 0.00010 0.00038 D118 -3.14050 0.00000 -0.00007 0.00000 -0.00006 -3.14057 D119 3.14013 0.00000 0.00029 0.00009 0.00038 3.14051 D120 -0.00065 0.00000 0.00014 0.00007 0.00021 -0.00044 D121 0.00028 -0.00000 -0.00014 -0.00003 -0.00017 0.00011 D122 3.14106 -0.00000 0.00001 -0.00001 -0.00000 3.14105 D123 3.14157 0.00000 -0.00007 -0.00001 -0.00007 3.14150 D124 -0.00083 0.00000 0.00008 0.00002 0.00009 -0.00074 Item Value Threshold Converged? Maximum Force 0.000171 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.045889 0.000006 NO RMS Displacement 0.007617 0.000004 NO Predicted change in Energy=-1.856778D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758354 -1.448772 2.594440 2 9 0 -3.561422 -1.027181 1.726058 3 9 0 -6.948782 -0.996346 -1.513997 4 8 0 -0.807851 0.391265 -1.201183 5 7 0 -2.254798 1.998110 0.857607 6 7 0 1.600717 -1.024215 0.200171 7 7 0 -2.035210 2.786409 -0.229923 8 7 0 -3.936261 3.411454 0.840358 9 7 0 8.791943 0.594271 -1.732391 10 6 0 -1.522491 -0.147453 -0.109236 11 6 0 -0.841780 -1.501721 0.251610 12 6 0 -1.424160 0.832632 1.082211 13 6 0 -2.985293 -0.389056 -0.484780 14 6 0 -0.756774 -2.413385 -0.967739 15 6 0 0.516586 -1.308032 0.860991 16 6 0 -3.939181 -0.815576 0.439585 17 6 0 -3.438530 -0.177429 -1.788504 18 6 0 2.689114 -0.893704 1.034636 19 6 0 -5.272302 -1.026457 0.128640 20 6 0 -4.765749 -0.377189 -2.154469 21 6 0 -3.394470 2.376218 1.465176 22 6 0 2.415378 -1.086769 2.369977 23 6 0 -5.661111 -0.799408 -1.183637 24 6 0 3.997389 -0.576289 0.459459 25 6 0 -3.072659 3.614199 -0.184479 26 6 0 5.145773 -0.466862 1.260323 27 6 0 4.121619 -0.374482 -0.924155 28 6 0 6.376236 -0.166310 0.703933 29 6 0 5.347926 -0.073743 -1.492643 30 6 0 6.488518 0.033307 -0.681928 31 6 0 7.752479 0.341617 -1.260237 32 1 0 -1.481929 -1.969117 1.008748 33 1 0 -0.383961 1.153971 1.187922 34 1 0 -1.748653 0.375121 2.017749 35 1 0 -0.115320 -1.968272 -1.729594 36 1 0 -1.747959 -2.576213 -1.398781 37 1 0 -0.339829 -3.383920 -0.689998 38 1 0 -1.066709 1.327444 -1.273273 39 1 0 -2.716042 0.148050 -2.529368 40 1 0 -5.977056 -1.352863 0.883032 41 1 0 -5.105974 -0.210583 -3.169731 42 1 0 -3.774212 1.878173 2.346862 43 1 0 3.088207 -1.043258 3.214622 44 1 0 -3.197862 4.396324 -0.920153 45 1 0 5.079400 -0.620742 2.332982 46 1 0 3.236410 -0.457615 -1.545208 47 1 0 7.256776 -0.085042 1.332324 48 1 0 5.433105 0.080261 -2.563228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426318 0.000000 3 F 8.745507 4.687549 0.000000 4 O 4.499499 4.261793 6.303520 0.000000 5 N 4.896598 3.407912 6.051840 2.985669 0.000000 6 N 2.573393 5.382938 8.719696 3.125472 4.942840 7 N 5.806702 4.549577 6.332557 2.861201 1.361012 8 N 6.981261 4.541635 5.834979 4.803788 2.196623 9 N 9.350618 12.930414 15.822395 9.616623 11.432818 10 C 3.769025 2.880879 5.669093 1.411834 2.464650 11 C 2.837620 3.129799 6.377166 2.386452 3.822653 12 C 3.500716 2.905397 6.372355 2.405936 1.448705 13 C 4.961803 2.372116 4.139727 2.421443 2.834464 14 C 3.989387 4.128456 6.375528 2.814812 5.003724 15 C 1.755877 4.178202 7.840245 2.982332 4.314065 16 C 5.206839 1.357383 3.592612 3.735481 3.305862 17 C 6.200028 3.617918 3.614949 2.754783 3.624375 18 C 2.543408 6.290078 9.969709 4.344973 5.730287 19 C 6.528961 2.340695 2.347285 4.869260 4.334136 20 C 7.363161 4.114776 2.357794 4.142975 4.584706 21 C 5.757754 3.417464 5.734353 4.211901 1.345719 22 C 1.710894 6.011682 10.138093 5.032590 5.797782 23 C 7.476969 3.595399 1.343883 4.997213 4.857546 24 C 3.976270 7.677448 11.130573 5.175348 6.773175 25 C 6.930565 5.042960 6.168393 4.068212 2.089637 26 C 4.689719 8.737626 12.419962 6.499310 7.810680 27 C 4.984593 8.153451 11.103532 4.996277 7.032962 28 C 6.064596 10.027108 13.533820 7.453285 8.899611 29 C 6.297549 9.520796 12.331289 6.180191 8.222995 30 C 6.765052 10.388664 13.502354 7.323576 9.092645 31 C 8.184242 11.781168 14.764200 8.560677 10.362182 32 H 2.793572 2.392921 6.098935 3.302965 4.044634 33 H 3.171348 3.891436 7.417622 2.543467 2.078873 34 H 3.153450 2.310339 6.433933 3.353639 2.058204 35 H 4.441898 4.970191 6.905601 2.515200 5.196457 36 H 4.847529 3.931001 5.436711 3.119099 5.125681 37 H 3.967157 4.665856 7.075150 3.838278 5.918483 38 H 5.098768 4.556736 6.329039 0.973979 2.530217 39 H 6.393331 4.494940 4.500745 2.337611 3.886781 40 H 6.950098 2.579156 2.610959 5.840087 5.008480 41 H 8.315595 5.198193 2.599003 4.765634 5.406198 42 H 5.627967 2.978550 5.766020 4.857861 2.130935 43 H 2.444848 6.814224 11.095188 6.061061 6.584311 44 H 7.884742 6.045578 6.595676 4.672433 3.130691 45 H 4.407430 8.671642 12.633982 6.940764 7.926259 46 H 4.925428 7.565455 10.199478 4.146685 6.477458 47 H 6.758860 10.866281 14.516539 8.466625 9.748586 48 H 7.126906 10.026262 12.472815 6.395422 8.630418 6 7 8 9 10 6 N 0.000000 7 N 5.284487 0.000000 8 N 7.123420 2.269400 0.000000 9 N 7.620238 11.148548 13.287691 0.000000 10 C 3.258661 2.980770 4.403843 10.467681 0.000000 11 C 2.489267 4.477076 5.836242 10.056742 1.558082 12 C 3.657288 2.431527 3.608249 10.599414 1.545892 13 C 4.680178 3.324332 4.135723 11.883886 1.529442 14 C 2.975159 5.405241 6.878015 10.040353 2.541219 15 C 1.300991 4.946333 6.488591 8.878397 2.538921 16 C 5.548993 4.128879 4.245987 12.991793 2.566707 17 C 5.483236 3.630815 4.476464 12.254923 2.547949 18 C 1.377669 6.120587 7.903652 6.864039 4.427522 19 C 6.873392 5.014507 4.688987 14.279117 3.858797 20 C 6.818714 4.600878 4.900087 13.599004 3.841156 21 C 6.173741 2.211154 1.325008 12.724324 3.514541 22 C 2.318543 6.447381 7.932027 7.766332 4.747170 23 C 7.395918 5.187948 4.980263 14.530459 4.325223 24 C 2.451919 6.940839 8.887631 5.400200 5.565644 25 C 6.595702 1.328007 1.355435 12.340372 4.069239 26 C 3.741922 8.023162 9.884383 4.834966 6.814944 27 C 2.835702 6.955554 9.076136 4.837732 5.707154 28 C 4.878048 8.963429 10.916345 3.514228 7.940496 29 C 4.220259 8.017832 10.187522 3.516387 7.008700 30 C 5.078095 8.968714 11.063690 2.593052 8.033487 31 C 6.468574 10.140878 12.266337 1.169295 9.358902 32 H 3.324056 4.945246 5.916303 10.937882 2.137754 33 H 3.107907 2.720618 4.223253 9.645657 2.161613 34 H 4.059558 3.308844 3.923160 11.189984 2.201885 35 H 2.749549 5.342470 7.081362 9.268548 2.814440 36 H 4.022310 5.496040 6.756816 11.011485 2.759101 37 H 3.182190 6.415524 7.839223 10.015081 3.494380 38 H 3.849220 2.038419 4.128542 9.896532 1.933402 39 H 5.240133 3.565378 4.847039 11.544177 2.714576 40 H 7.615573 5.823263 5.183183 15.124652 4.720250 41 H 7.549698 5.201348 5.528851 13.995207 4.712957 42 H 6.474720 3.238648 2.155635 13.273920 3.899464 43 H 3.361533 7.265029 8.650129 7.725739 5.754045 44 H 7.325553 2.102380 2.148163 12.604395 4.910231 45 H 4.100355 8.294266 9.988427 5.637951 7.055027 46 H 2.458225 6.328005 8.491632 5.657336 4.980497 47 H 5.844212 9.850221 11.736762 3.494379 8.897051 48 H 4.852158 8.279088 10.510293 3.498041 7.379312 11 12 13 14 15 11 C 0.000000 12 C 2.545245 0.000000 13 C 2.524864 2.526879 0.000000 14 C 1.524850 3.896707 3.049172 0.000000 15 C 1.501339 2.897909 3.862483 2.487469 0.000000 16 C 3.178053 3.074880 1.395089 3.829004 4.502661 17 C 3.557938 3.649509 1.396390 3.586777 4.892957 18 C 3.667428 4.461112 5.895946 4.265334 2.218490 19 C 4.457636 4.378779 2.452137 4.849289 5.841819 20 C 4.738282 4.806868 2.440907 4.650409 6.153254 21 C 4.798686 2.532082 3.408298 5.984715 5.406949 22 C 3.907524 4.481573 6.148470 4.791952 2.435447 23 C 5.077314 5.074384 2.795853 5.167596 6.527108 24 C 4.931246 5.636141 7.048723 5.292814 3.579479 25 C 5.598181 3.472631 4.015453 6.504505 6.180942 26 C 6.159483 6.699585 8.316590 6.602520 4.721907 27 C 5.223832 6.019825 7.120495 5.287508 4.129713 28 C 7.354432 7.873192 9.439326 7.663136 5.971909 29 C 6.587412 7.301544 8.399865 6.558720 5.514065 30 C 7.547256 8.146262 9.485270 7.652598 6.312192 31 C 8.918793 9.483610 10.790503 8.948909 7.718750 32 H 1.096133 2.803307 2.643354 2.151679 2.110196 33 H 2.852889 1.093823 3.456268 4.184720 2.641841 34 H 2.732070 1.090799 2.894114 4.203894 3.049984 35 H 2.161153 4.179040 3.504315 1.090877 2.747063 36 H 2.167829 4.228521 2.673958 1.093050 3.441368 37 H 2.163620 4.700618 4.001226 1.092210 2.729162 38 H 3.221807 2.433294 2.692407 3.766061 3.742679 39 H 3.737437 3.896295 2.131036 3.583066 4.905568 40 H 5.176090 5.054198 3.427898 5.639273 6.493834 41 H 5.617469 5.720407 3.426091 5.349452 7.004591 42 H 4.940943 2.866224 3.712265 6.205560 5.547131 43 H 4.943120 5.331754 7.141495 5.844080 3.496129 44 H 6.458412 4.455938 4.809843 7.234176 7.036283 45 H 6.337872 6.780341 8.545919 6.940408 4.843387 46 H 4.577155 5.503543 6.311798 4.483751 3.729671 47 H 8.292258 8.732889 10.406453 8.656122 6.866442 48 H 7.056923 7.802396 8.683872 6.861375 6.150187 16 17 18 19 20 16 C 0.000000 17 C 2.371132 0.000000 18 C 6.655410 6.784628 0.000000 19 C 1.385052 2.785500 8.013900 0.000000 20 C 2.757629 1.391167 8.124787 2.427082 0.000000 21 C 3.396483 4.136363 6.920097 4.109840 4.750105 22 C 6.646832 7.237962 1.376714 8.007974 8.517200 23 C 2.366464 2.385915 8.640363 1.387369 1.386526 24 C 7.940202 7.778516 1.463956 9.286510 9.146850 25 C 4.556668 4.133183 7.416566 5.145110 4.762205 26 C 9.128614 9.114240 2.503658 10.494291 10.483659 27 C 8.187237 7.611949 2.481637 9.475189 8.972123 28 C 10.339209 10.126301 3.772709 11.694411 11.504728 29 C 9.514945 8.792046 3.758824 10.785428 10.139848 30 C 10.522134 9.990756 4.270997 11.836259 11.357615 31 C 11.871116 11.215486 5.694745 13.169872 12.570695 32 H 2.773570 3.855263 4.307526 4.003764 4.829457 33 H 4.132640 4.467900 3.695978 5.456393 5.719799 34 H 2.950724 4.201019 4.719132 4.236656 5.203484 35 H 4.544883 3.775488 4.081729 5.561880 4.933412 36 H 3.358704 2.960419 5.332913 4.141951 3.809702 37 H 4.563736 4.592412 4.283694 5.527847 5.547421 38 H 3.972092 2.855808 4.936208 5.019285 4.167155 39 H 3.352510 1.084805 6.557674 3.870263 2.148889 40 H 2.153661 3.868187 8.679649 1.082741 3.412567 41 H 3.841169 2.165469 8.882947 3.401847 1.083636 42 H 3.304724 4.630274 7.154007 3.949893 5.131450 43 H 7.558892 8.269173 2.221257 8.911885 9.537055 44 H 5.437126 4.661670 8.152428 5.899985 5.173803 45 H 9.217252 9.473031 2.733804 10.591576 10.822362 46 H 7.453633 6.685246 2.673069 8.690427 8.025722 47 H 11.255226 11.141709 4.648235 12.621922 12.521350 48 H 9.882265 8.909125 4.628468 11.093995 10.217288 21 22 23 24 25 21 C 0.000000 22 C 6.823875 0.000000 23 C 4.715769 8.828386 0.000000 24 C 8.022989 2.532475 9.799804 0.000000 25 C 2.087467 7.664391 5.213284 8.243812 0.000000 26 C 9.003378 3.011756 11.084776 1.404330 9.288979 27 C 8.352655 3.777554 9.795391 1.403761 8.259197 28 C 10.124753 4.394467 12.200879 2.426265 10.215828 29 C 9.548847 4.954381 11.037253 2.426356 9.285389 30 C 10.381365 5.211446 12.188462 2.807150 10.221857 31 C 11.654267 6.610854 13.462250 4.230910 11.360046 32 H 4.769495 4.221431 4.862132 5.680196 5.926857 33 H 3.260970 3.775508 6.106414 4.766622 3.894266 34 H 2.649233 4.427227 5.189963 6.029134 4.134540 35 H 6.311416 4.897751 5.693865 4.862505 6.503631 36 H 5.953136 5.809935 4.303031 6.360957 6.445973 37 H 6.866936 4.715031 5.936280 5.292968 7.529780 38 H 3.743996 5.588079 5.063602 5.680814 3.230876 39 H 4.624001 7.201376 3.373736 7.384302 4.199985 40 H 4.573258 8.527294 2.162696 10.013593 5.852077 41 H 5.577020 9.382259 2.144635 9.806935 5.260709 42 H 1.081491 6.863121 4.816041 8.365671 3.148595 43 H 7.535150 1.080749 9.795647 2.938639 8.438132 44 H 3.131977 8.508685 5.756097 8.854482 1.081024 45 H 9.030024 2.704731 11.302969 2.163981 9.525146 46 H 7.814192 4.049518 8.911421 2.147525 7.631226 47 H 10.932726 5.051665 13.179992 3.409812 11.076205 48 H 9.971236 5.899589 11.214219 3.410128 9.512896 26 27 28 29 30 26 C 0.000000 27 C 2.414408 0.000000 28 C 1.383452 2.788781 0.000000 29 C 2.788231 1.384721 2.427125 0.000000 30 C 2.413601 2.413955 1.404658 1.403450 0.000000 31 C 3.715074 3.716032 2.451529 2.451206 1.423760 32 H 6.800477 6.138300 8.068072 7.516403 8.390239 33 H 5.762837 5.205505 6.904900 6.445714 7.209937 34 H 6.986826 6.608843 8.248217 7.930055 8.675027 35 H 6.234816 4.597886 7.163059 5.787266 6.979585 36 H 7.683992 6.286878 8.731069 7.524809 8.669661 37 H 6.511897 5.386656 7.576383 6.629635 7.635694 38 H 6.945039 5.471488 7.844620 6.569550 7.688039 39 H 8.749172 7.042965 9.655184 8.133361 9.388830 40 H 11.164437 10.305648 12.411438 11.641958 12.639664 41 H 11.170916 9.498312 12.118101 10.588454 11.860898 42 H 9.286866 8.838447 10.483831 10.087872 10.858210 43 H 2.895703 4.317948 4.228916 5.310804 5.282443 44 H 9.900571 8.737013 10.729335 9.661249 10.626318 45 H 1.085671 3.403958 2.131218 3.873851 3.391618 46 H 3.393634 1.084533 3.873241 2.146770 3.400363 47 H 2.146464 3.873588 1.084819 3.409440 2.159036 48 H 3.873170 2.147870 3.409491 1.084954 2.157636 31 32 33 34 35 31 C 0.000000 32 H 9.785810 0.000000 33 H 8.535516 3.315315 0.000000 34 H 10.050762 2.566063 1.776965 0.000000 35 H 8.213291 3.060415 4.281643 4.711884 0.000000 36 H 9.939378 2.497105 4.739809 4.514760 1.773284 37 H 8.926939 2.488333 4.911312 4.842218 1.770656 38 H 8.874125 4.030800 2.560023 3.493250 3.460508 39 H 10.546947 4.303916 4.502080 4.654425 3.447058 40 H 13.998749 4.538914 6.136765 4.706687 6.447053 41 H 13.011183 5.803949 6.568755 6.206819 5.483620 42 H 12.175252 4.674051 3.655327 2.543691 6.693289 43 H 6.610421 5.158415 4.581624 5.180688 5.963515 44 H 11.681877 6.869056 4.782769 5.186670 7.117959 45 H 4.580688 6.828086 5.857396 6.907491 6.730935 46 H 4.595091 5.574052 4.813968 6.183766 3.681057 47 H 2.673786 8.945357 7.741890 9.043192 8.201811 48 H 2.673123 8.048395 7.004444 8.523494 5.972977 36 37 38 39 40 36 H 0.000000 37 H 1.771325 0.000000 38 H 3.964643 4.802657 0.000000 39 H 3.104355 4.637292 2.385172 0.000000 40 H 4.958681 6.194994 5.995432 4.952921 0.000000 41 H 4.473112 6.239814 4.719930 2.500091 4.299822 42 H 6.162556 6.979049 4.554037 5.281161 4.175513 43 H 6.857254 5.698788 6.559326 8.252390 9.365424 44 H 7.137757 8.291774 3.752936 4.568321 6.635401 45 H 8.022640 6.792762 7.387501 9.219675 11.175132 46 H 5.417917 4.699375 4.666606 6.063587 9.570046 47 H 9.733967 8.525303 8.835421 10.696920 13.302013 48 H 7.744706 6.988298 6.742925 8.149500 12.005096 41 42 43 44 45 41 H 0.000000 42 H 6.047254 0.000000 43 H 10.421032 7.508699 0.000000 44 H 5.470382 4.164931 9.284400 0.000000 45 H 11.584038 9.199523 2.218256 10.211117 0.000000 46 H 8.502674 8.351822 4.798012 8.084013 4.296927 47 H 13.157577 11.250164 4.673135 11.595506 2.455454 48 H 10.560522 10.588492 6.335960 9.788856 4.958769 46 47 48 46 H 0.000000 47 H 4.958059 0.000000 48 H 2.480150 4.304466 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2938203 0.0606016 0.0594305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.4389657190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000205 0.000325 0.000438 Rot= 1.000000 -0.000040 -0.000007 0.000086 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3598 775. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1463 488. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759104 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000052908 -0.000008377 0.000149284 2 9 -0.000007125 -0.000063470 0.000061931 3 9 0.000120287 0.000015235 0.000018109 4 8 -0.000024027 -0.000048893 0.000057485 5 7 0.000195176 -0.000070359 -0.000066008 6 7 -0.000087787 0.000011254 -0.000022419 7 7 0.000099021 -0.000009161 0.000022584 8 7 -0.000080251 -0.000015455 0.000053543 9 7 0.000035142 0.000030156 -0.000142614 10 6 -0.000006600 0.000165204 -0.000096576 11 6 0.000004772 -0.000132739 0.000054077 12 6 -0.000081328 0.000010641 0.000064338 13 6 0.000003375 -0.000049378 0.000161314 14 6 -0.000020704 -0.000024464 -0.000001825 15 6 0.000015426 -0.000000135 -0.000163654 16 6 -0.000072387 0.000003866 -0.000185979 17 6 -0.000120574 -0.000015521 -0.000178163 18 6 0.000037674 -0.000020448 0.000051805 19 6 0.000087532 -0.000011508 0.000087457 20 6 0.000127413 0.000042347 0.000000203 21 6 -0.000223428 0.000126205 -0.000005995 22 6 -0.000011932 -0.000005844 -0.000046308 23 6 -0.000197542 -0.000030251 -0.000034032 24 6 -0.000010572 0.000003920 0.000043484 25 6 0.000000450 -0.000052516 0.000057473 26 6 0.000026307 -0.000002451 0.000086554 27 6 0.000042319 0.000012569 -0.000139061 28 6 0.000105753 0.000001181 0.000098195 29 6 -0.000079371 -0.000005297 -0.000058587 30 6 -0.000051062 0.000018244 -0.000168294 31 6 -0.000063117 -0.000056732 0.000321261 32 1 0.000005569 0.000056850 -0.000027692 33 1 -0.000011640 -0.000004540 -0.000044418 34 1 0.000081503 0.000053382 -0.000010028 35 1 0.000025965 0.000010033 -0.000024093 36 1 0.000029326 0.000005975 0.000009830 37 1 -0.000009909 0.000023814 0.000000984 38 1 0.000018614 -0.000002753 0.000019793 39 1 -0.000000255 0.000019146 0.000024845 40 1 -0.000014056 0.000001011 0.000001300 41 1 -0.000013417 -0.000000408 -0.000020016 42 1 0.000057809 0.000044643 -0.000007448 43 1 -0.000005477 -0.000023121 0.000001085 44 1 0.000010242 -0.000026215 0.000024063 45 1 0.000012363 0.000020344 -0.000041807 46 1 0.000030017 0.000006651 0.000003668 47 1 -0.000018102 -0.000004885 0.000013209 48 1 -0.000014298 0.000002249 -0.000002856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321261 RMS 0.000072325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261526 RMS 0.000044867 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= -6.85D-07 DEPred=-1.86D-06 R= 3.69D-01 Trust test= 3.69D-01 RLast= 2.45D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00177 0.00373 0.00454 0.00657 0.00887 Eigenvalues --- 0.00973 0.01062 0.01282 0.01508 0.01667 Eigenvalues --- 0.01684 0.01759 0.01765 0.01802 0.01947 Eigenvalues --- 0.02039 0.02044 0.02120 0.02128 0.02145 Eigenvalues --- 0.02164 0.02171 0.02172 0.02188 0.02207 Eigenvalues --- 0.02213 0.02229 0.02238 0.02257 0.02260 Eigenvalues --- 0.02271 0.02332 0.02418 0.02458 0.02527 Eigenvalues --- 0.02711 0.02760 0.03886 0.04182 0.04944 Eigenvalues --- 0.05405 0.05513 0.05639 0.05671 0.05698 Eigenvalues --- 0.06039 0.06878 0.07496 0.09282 0.12747 Eigenvalues --- 0.14957 0.15978 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16015 0.16018 0.16110 0.16222 0.16967 Eigenvalues --- 0.17388 0.18868 0.19269 0.21960 0.22338 Eigenvalues --- 0.22495 0.22813 0.23330 0.23629 0.24116 Eigenvalues --- 0.24202 0.24481 0.24732 0.24897 0.24990 Eigenvalues --- 0.25000 0.25082 0.25375 0.25469 0.26552 Eigenvalues --- 0.27394 0.28075 0.28975 0.29068 0.29706 Eigenvalues --- 0.30564 0.32257 0.32745 0.33446 0.34285 Eigenvalues --- 0.34370 0.34523 0.34604 0.34876 0.35145 Eigenvalues --- 0.35335 0.35359 0.35382 0.35423 0.35503 Eigenvalues --- 0.35611 0.35678 0.35855 0.35907 0.36410 Eigenvalues --- 0.36647 0.39079 0.41413 0.41988 0.42220 Eigenvalues --- 0.42915 0.43129 0.44703 0.45153 0.45921 Eigenvalues --- 0.46694 0.46881 0.47005 0.47105 0.47509 Eigenvalues --- 0.47880 0.48146 0.48441 0.50893 0.51895 Eigenvalues --- 0.52781 0.53140 0.55263 0.56788 0.60184 Eigenvalues --- 0.62501 0.65010 1.22898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.84468409D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74832 1.06356 -0.41057 -0.24112 -0.18042 RFO-DIIS coefs: -0.03149 0.05770 -0.00598 Iteration 1 RMS(Cart)= 0.00295421 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31813 0.00013 -0.00023 0.00029 0.00006 3.31818 R2 3.23312 -0.00003 0.00022 -0.00013 0.00009 3.23321 R3 2.56508 0.00007 0.00004 0.00004 0.00008 2.56516 R4 2.53957 -0.00012 -0.00006 -0.00008 -0.00014 2.53943 R5 2.66798 -0.00008 0.00011 -0.00015 -0.00004 2.66794 R6 1.84055 -0.00001 0.00000 -0.00003 -0.00002 1.84053 R7 2.57194 -0.00008 0.00009 -0.00012 -0.00003 2.57191 R8 2.73766 -0.00004 -0.00000 -0.00012 -0.00012 2.73753 R9 2.54304 0.00020 -0.00012 0.00023 0.00012 2.54316 R10 2.45852 -0.00002 -0.00010 0.00004 -0.00006 2.45846 R11 2.60342 0.00007 -0.00018 0.00016 -0.00002 2.60340 R12 2.50957 0.00003 0.00003 0.00002 0.00005 2.50962 R13 2.50390 -0.00008 -0.00002 -0.00008 -0.00010 2.50380 R14 2.56140 0.00003 -0.00011 0.00009 -0.00002 2.56138 R15 2.20965 0.00010 -0.00009 0.00008 -0.00001 2.20964 R16 2.94435 0.00009 -0.00014 0.00028 0.00014 2.94448 R17 2.92131 0.00009 0.00004 0.00006 0.00011 2.92142 R18 2.89023 0.00011 -0.00033 0.00050 0.00016 2.89039 R19 2.88155 -0.00000 -0.00006 0.00007 0.00001 2.88156 R20 2.83712 0.00000 0.00003 0.00000 0.00003 2.83715 R21 2.07139 -0.00005 0.00028 -0.00024 0.00004 2.07143 R22 2.06703 -0.00002 0.00002 -0.00003 -0.00001 2.06701 R23 2.06131 -0.00006 0.00008 -0.00011 -0.00004 2.06127 R24 2.63634 -0.00000 -0.00009 0.00010 0.00001 2.63635 R25 2.63880 0.00015 -0.00025 0.00030 0.00005 2.63885 R26 2.06146 0.00003 -0.00011 0.00011 0.00000 2.06146 R27 2.06556 -0.00003 0.00007 -0.00011 -0.00003 2.06553 R28 2.06398 -0.00002 0.00004 -0.00006 -0.00002 2.06396 R29 2.61737 -0.00005 0.00003 -0.00009 -0.00006 2.61731 R30 2.62893 -0.00007 0.00007 -0.00010 -0.00002 2.62890 R31 2.04999 -0.00001 0.00006 -0.00006 -0.00000 2.04998 R32 2.60161 -0.00002 0.00003 -0.00005 -0.00002 2.60160 R33 2.76648 0.00002 0.00001 0.00005 0.00006 2.76653 R34 2.62175 0.00005 0.00000 0.00006 0.00006 2.62181 R35 2.04608 0.00001 -0.00002 0.00003 0.00001 2.04610 R36 2.62015 0.00006 -0.00006 0.00007 0.00001 2.62017 R37 2.04777 0.00002 -0.00003 0.00005 0.00002 2.04779 R38 2.04372 -0.00005 0.00012 -0.00011 0.00000 2.04372 R39 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R40 2.65380 0.00006 -0.00014 0.00014 0.00000 2.65380 R41 2.65272 0.00012 -0.00018 0.00028 0.00009 2.65282 R42 2.04284 -0.00003 0.00008 -0.00009 -0.00001 2.04283 R43 2.61435 -0.00003 0.00001 -0.00006 -0.00005 2.61430 R44 2.05162 -0.00005 0.00012 -0.00012 0.00001 2.05163 R45 2.61674 -0.00007 0.00010 -0.00015 -0.00006 2.61669 R46 2.04947 -0.00003 0.00006 -0.00008 -0.00003 2.04945 R47 2.65442 0.00007 -0.00014 0.00017 0.00004 2.65446 R48 2.05001 -0.00001 0.00004 -0.00002 0.00002 2.05003 R49 2.65214 0.00006 -0.00010 0.00012 0.00001 2.65215 R50 2.05027 0.00000 0.00002 0.00001 0.00003 2.05030 R51 2.69052 -0.00010 0.00022 -0.00025 -0.00002 2.69049 A1 1.55767 -0.00002 -0.00001 -0.00001 -0.00002 1.55765 A2 1.86448 -0.00001 0.00010 -0.00015 -0.00006 1.86443 A3 2.09133 -0.00006 0.00018 -0.00020 -0.00002 2.09131 A4 1.91204 -0.00002 -0.00009 0.00011 0.00002 1.91206 A5 2.26740 0.00009 -0.00017 0.00011 -0.00006 2.26734 A6 1.95125 -0.00001 0.00012 -0.00006 0.00007 1.95132 A7 1.77997 -0.00004 0.00026 -0.00032 -0.00006 1.77991 A8 1.78532 -0.00008 0.00037 -0.00036 0.00001 1.78533 A9 1.86464 0.00002 0.00051 -0.00052 -0.00001 1.86464 A10 1.89862 -0.00006 0.00018 -0.00048 -0.00029 1.89832 A11 1.93317 -0.00001 -0.00020 0.00018 -0.00002 1.93314 A12 1.92280 -0.00001 0.00015 -0.00011 0.00004 1.92284 A13 1.91497 -0.00007 -0.00052 0.00036 -0.00016 1.91481 A14 1.92861 0.00013 -0.00010 0.00052 0.00042 1.92904 A15 1.93780 0.00002 -0.00016 0.00020 0.00004 1.93784 A16 1.95752 0.00002 0.00012 -0.00011 0.00001 1.95753 A17 1.84986 -0.00003 -0.00005 -0.00010 -0.00015 1.84971 A18 1.92972 -0.00005 0.00014 -0.00025 -0.00012 1.92960 A19 1.90707 0.00002 -0.00005 0.00019 0.00014 1.90720 A20 1.87868 0.00002 0.00000 0.00008 0.00009 1.87876 A21 1.93273 0.00004 0.00007 -0.00009 -0.00002 1.93271 A22 1.90064 -0.00003 0.00027 -0.00036 -0.00009 1.90055 A23 1.87531 -0.00000 -0.00023 0.00039 0.00016 1.87547 A24 1.89782 -0.00006 -0.00000 -0.00027 -0.00027 1.89755 A25 1.95647 0.00005 -0.00012 0.00041 0.00029 1.95676 A26 1.89994 -0.00001 0.00003 -0.00010 -0.00007 1.89987 A27 2.14071 0.00012 -0.00018 0.00032 0.00015 2.14085 A28 2.11267 -0.00007 0.00000 -0.00010 -0.00009 2.11258 A29 2.02976 -0.00005 0.00018 -0.00022 -0.00005 2.02971 A30 1.92548 0.00001 -0.00033 0.00020 -0.00013 1.92535 A31 1.93248 0.00000 -0.00001 0.00003 0.00002 1.93250 A32 1.92752 -0.00002 0.00014 -0.00014 -0.00000 1.92752 A33 1.89504 0.00000 0.00008 -0.00000 0.00007 1.89511 A34 1.89199 0.00000 0.00006 -0.00005 0.00001 1.89200 A35 1.89028 0.00001 0.00008 -0.00005 0.00003 1.89031 A36 1.98689 -0.00001 0.00001 -0.00004 -0.00003 1.98687 A37 2.11174 0.00002 0.00018 0.00001 0.00019 2.11193 A38 2.18454 -0.00001 -0.00019 0.00003 -0.00017 2.18438 A39 2.07755 0.00003 -0.00014 0.00016 0.00002 2.07758 A40 2.04531 -0.00007 0.00026 -0.00031 -0.00005 2.04526 A41 2.16025 0.00004 -0.00012 0.00015 0.00003 2.16028 A42 2.13353 0.00002 -0.00008 0.00010 0.00002 2.13355 A43 2.05661 -0.00003 -0.00016 0.00001 -0.00015 2.05646 A44 2.09303 0.00001 0.00024 -0.00012 0.00013 2.09316 A45 2.00109 0.00000 -0.00005 0.00003 -0.00002 2.00107 A46 2.08125 0.00005 -0.00020 0.00025 0.00005 2.08131 A47 2.20084 -0.00006 0.00025 -0.00028 -0.00003 2.20081 A48 2.04561 0.00000 0.00004 -0.00001 0.00003 2.04564 A49 2.11294 0.00000 0.00001 0.00002 0.00004 2.11298 A50 2.12463 -0.00001 -0.00005 -0.00002 -0.00007 2.12456 A51 2.06645 0.00000 0.00003 -0.00001 0.00002 2.06647 A52 2.12224 0.00001 0.00002 0.00002 0.00004 2.12228 A53 2.09449 -0.00001 -0.00004 -0.00001 -0.00006 2.09443 A54 1.93148 0.00004 -0.00013 0.00012 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2.07279 0.00002 -0.00017 0.00017 0.00000 2.07279 A74 2.09947 -0.00001 0.00024 -0.00019 0.00005 2.09952 A75 2.09297 -0.00005 0.00017 -0.00019 -0.00002 2.09295 A76 2.10046 0.00001 0.00009 -0.00008 0.00001 2.10047 A77 2.08976 0.00005 -0.00026 0.00027 0.00001 2.08977 A78 2.09341 -0.00004 0.00027 -0.00024 0.00002 2.09343 A79 2.10071 0.00000 -0.00001 0.00000 -0.00001 2.10071 A80 2.08906 0.00004 -0.00025 0.00024 -0.00001 2.08905 A81 2.08762 0.00008 -0.00034 0.00036 0.00002 2.08764 A82 2.09727 -0.00011 0.00012 -0.00018 -0.00007 2.09720 A83 2.09829 0.00002 0.00022 -0.00017 0.00005 2.09834 A84 3.13890 0.00026 0.00212 0.00062 0.00274 3.14164 A85 3.14206 -0.00000 -0.00007 0.00005 -0.00002 3.14204 D1 0.00766 -0.00000 -0.00022 0.00031 0.00010 0.00775 D2 -3.12939 -0.00000 0.00029 -0.00018 0.00011 -3.12928 D3 -0.00681 0.00000 0.00032 -0.00037 -0.00005 -0.00686 D4 -3.14062 0.00001 0.00042 -0.00003 0.00039 -3.14024 D5 -2.87949 -0.00000 -0.00187 0.00133 -0.00054 -2.88004 D6 -0.80417 -0.00004 -0.00131 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0.00018 -0.00477 D25 3.12810 0.00001 -0.00017 0.00017 -0.00001 3.12809 D26 0.01850 -0.00001 -0.00009 -0.00001 -0.00009 0.01841 D27 -3.13173 -0.00003 0.00107 -0.00069 0.00037 -3.13136 D28 -0.00824 -0.00000 0.00015 -0.00021 -0.00006 -0.00830 D29 -3.14109 0.00000 0.00018 -0.00005 0.00013 -3.14096 D30 -0.94613 -0.00000 -0.00080 -0.00024 -0.00104 -0.94716 D31 1.22254 -0.00003 -0.00065 -0.00050 -0.00115 1.22139 D32 -3.01517 -0.00002 -0.00062 -0.00051 -0.00113 -3.01631 D33 -3.00567 0.00007 -0.00140 0.00069 -0.00070 -3.00637 D34 -0.83701 0.00004 -0.00125 0.00043 -0.00082 -0.83782 D35 1.20847 0.00005 -0.00122 0.00042 -0.00080 1.20767 D36 1.15047 -0.00004 -0.00103 -0.00012 -0.00115 1.14932 D37 -2.96405 -0.00007 -0.00088 -0.00038 -0.00127 -2.96532 D38 -0.91858 -0.00005 -0.00085 -0.00040 -0.00125 -0.91983 D39 1.28376 -0.00002 0.00027 -0.00010 0.00017 1.28394 D40 -0.80389 0.00002 -0.00010 0.00057 0.00047 -0.80342 D41 -2.90533 0.00004 -0.00006 0.00061 0.00055 -2.90478 D42 -2.96094 -0.00004 0.00109 -0.00107 0.00002 -2.96092 D43 1.23460 0.00001 0.00071 -0.00040 0.00031 1.23491 D44 -0.86684 0.00002 0.00075 -0.00036 0.00040 -0.86645 D45 -0.84200 -0.00005 0.00047 -0.00034 0.00013 -0.84187 D46 -2.92965 -0.00001 0.00009 0.00032 0.00042 -2.92923 D47 1.25209 0.00001 0.00014 0.00037 0.00050 1.25260 D48 -3.04966 -0.00006 -0.00038 -0.00043 -0.00081 -3.05047 D49 0.08131 -0.00003 0.00002 -0.00026 -0.00024 0.08107 D50 1.17917 -0.00004 -0.00057 -0.00013 -0.00070 1.17847 D51 -1.97305 -0.00001 -0.00017 0.00005 -0.00012 -1.97317 D52 -0.94440 -0.00006 -0.00035 -0.00057 -0.00092 -0.94532 D53 2.18657 -0.00003 0.00005 -0.00039 -0.00034 2.18623 D54 1.11649 0.00001 -0.00019 0.00009 -0.00010 1.11639 D55 -0.98179 0.00001 -0.00006 -0.00006 -0.00011 -0.98190 D56 -3.07543 0.00001 -0.00024 0.00007 -0.00017 -3.07560 D57 -1.06788 0.00001 -0.00033 0.00028 -0.00005 -1.06793 D58 3.11704 -0.00000 -0.00019 0.00012 -0.00007 3.11697 D59 1.02339 0.00000 -0.00038 0.00026 -0.00012 1.02327 D60 -3.13251 -0.00000 -0.00038 0.00021 -0.00017 -3.13268 D61 1.05240 -0.00001 -0.00024 0.00006 -0.00019 1.05222 D62 -1.04124 -0.00001 -0.00043 0.00019 -0.00024 -1.04149 D63 1.77919 -0.00000 -0.00149 0.00061 -0.00088 1.77831 D64 -1.35732 -0.00001 -0.00092 0.00006 -0.00086 -1.35818 D65 -2.33085 0.00001 -0.00150 0.00060 -0.00091 -2.33176 D66 0.81583 0.00001 -0.00094 0.00005 -0.00089 0.81494 D67 -0.24897 0.00001 -0.00149 0.00073 -0.00076 -0.24973 D68 2.89770 0.00001 -0.00093 0.00019 -0.00074 2.89696 D69 -0.00030 -0.00001 -0.00032 0.00065 0.00033 0.00003 D70 3.12794 0.00002 0.00001 0.00032 0.00033 3.12828 D71 -3.13174 -0.00004 -0.00070 0.00048 -0.00022 -3.13196 D72 -0.00350 -0.00001 -0.00037 0.00015 -0.00022 -0.00372 D73 -3.13081 -0.00001 -0.00008 -0.00034 -0.00041 -3.13123 D74 0.01718 -0.00003 -0.00023 -0.00028 -0.00051 0.01667 D75 0.00080 0.00001 0.00030 -0.00017 0.00013 0.00093 D76 -3.13439 0.00000 0.00015 -0.00011 0.00004 -3.13435 D77 3.13236 0.00003 0.00049 -0.00032 0.00017 3.13253 D78 -0.00708 0.00002 0.00038 -0.00026 0.00011 -0.00697 D79 0.00389 0.00000 0.00017 -0.00000 0.00017 0.00405 D80 -3.13555 -0.00000 0.00006 0.00005 0.00011 -3.13544 D81 0.00128 -0.00001 -0.00004 0.00004 0.00000 0.00128 D82 -3.14062 -0.00000 -0.00025 0.00023 -0.00002 -3.14064 D83 3.13634 0.00000 0.00011 -0.00002 0.00009 3.13644 D84 -0.00555 0.00001 -0.00010 0.00017 0.00007 -0.00548 D85 0.00504 -0.00000 -0.00037 0.00037 -0.00000 0.00504 D86 3.13803 -0.00001 -0.00048 -0.00000 -0.00048 3.13754 D87 -3.13397 -0.00001 0.00012 -0.00001 0.00011 -3.13386 D88 -0.00099 -0.00001 0.00001 -0.00038 -0.00037 -0.00136 D89 -3.11191 -0.00003 -0.00182 -0.00110 -0.00292 -3.11484 D90 0.02925 -0.00003 -0.00180 -0.00111 -0.00291 0.02634 D91 0.02700 -0.00002 -0.00233 -0.00071 -0.00304 0.02395 D92 -3.11503 -0.00003 -0.00231 -0.00071 -0.00302 -3.11806 D93 3.14132 -0.00001 0.00013 -0.00016 -0.00004 3.14128 D94 -0.00157 0.00000 0.00012 -0.00014 -0.00002 -0.00159 D95 -0.00244 0.00000 0.00024 -0.00022 0.00002 -0.00242 D96 3.13785 0.00001 0.00024 -0.00020 0.00004 3.13789 D97 3.13939 0.00001 -0.00019 0.00015 -0.00004 3.13935 D98 -0.00089 -0.00000 -0.00019 0.00013 -0.00006 -0.00095 D99 -0.00190 0.00000 0.00002 -0.00004 -0.00002 -0.00192 D100 3.14100 -0.00001 0.00002 -0.00006 -0.00004 3.14097 D101 -3.14158 -0.00000 -0.00012 -0.00004 -0.00016 3.14145 D102 0.00266 -0.00001 -0.00021 -0.00020 -0.00042 0.00225 D103 0.00044 -0.00000 -0.00014 -0.00004 -0.00018 0.00027 D104 -3.13850 -0.00001 -0.00023 -0.00020 -0.00043 -3.13893 D105 -3.14112 0.00000 0.00009 0.00005 0.00014 -3.14098 D106 0.00118 0.00000 0.00015 -0.00004 0.00011 0.00129 D107 0.00005 0.00000 0.00011 0.00005 0.00016 0.00021 D108 -3.14084 0.00000 0.00017 -0.00004 0.00013 -3.14071 D109 -0.00066 0.00000 0.00007 0.00000 0.00007 -0.00059 D110 -3.14078 -0.00000 0.00001 -0.00005 -0.00004 -3.14082 D111 3.13832 0.00001 0.00016 0.00017 0.00033 3.13864 D112 -0.00180 0.00000 0.00010 0.00011 0.00021 -0.00159 D113 -0.00033 -0.00000 -0.00001 -0.00003 -0.00004 -0.00037 D114 3.14147 -0.00000 -0.00003 -0.00004 -0.00007 3.14140 D115 3.14055 0.00000 -0.00007 0.00007 -0.00001 3.14055 D116 -0.00083 0.00000 -0.00009 0.00005 -0.00004 -0.00087 D117 0.00038 0.00000 0.00003 0.00002 0.00005 0.00043 D118 -3.14057 0.00000 -0.00003 0.00002 -0.00001 -3.14058 D119 3.14051 0.00000 0.00009 0.00007 0.00017 3.14067 D120 -0.00044 0.00000 0.00003 0.00008 0.00010 -0.00033 D121 0.00011 -0.00000 -0.00006 -0.00001 -0.00007 0.00005 D122 3.14105 -0.00000 0.00000 -0.00001 -0.00001 3.14105 D123 3.14150 -0.00000 -0.00004 0.00000 -0.00004 3.14146 D124 -0.00074 -0.00000 0.00002 0.00000 0.00002 -0.00072 Item Value Threshold Converged? Maximum Force 0.000262 0.000002 NO RMS Force 0.000045 0.000001 NO Maximum Displacement 0.016927 0.000006 NO RMS Displacement 0.002954 0.000004 NO Predicted change in Energy=-1.197135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758930 -1.446982 2.595327 2 9 0 -3.562921 -1.029752 1.724752 3 9 0 -6.946948 -0.997975 -1.518698 4 8 0 -0.807293 0.393464 -1.198638 5 7 0 -2.255975 1.998460 0.860070 6 7 0 1.600758 -1.023995 0.200610 7 7 0 -2.035735 2.787661 -0.226653 8 7 0 -3.938481 3.410545 0.841967 9 7 0 8.790966 0.590738 -1.737249 10 6 0 -1.522637 -0.146308 -0.107699 11 6 0 -0.841762 -1.500706 0.252661 12 6 0 -1.425176 0.833129 1.084425 13 6 0 -2.985070 -0.388344 -0.484749 14 6 0 -0.756783 -2.412017 -0.966959 15 6 0 0.516732 -1.307132 0.861835 16 6 0 -3.939537 -0.816834 0.438116 17 6 0 -3.437175 -0.175741 -1.788737 18 6 0 2.689411 -0.893178 1.034676 19 6 0 -5.272138 -1.028459 0.125593 20 6 0 -4.763825 -0.376276 -2.156289 21 6 0 -3.396580 2.375410 1.466746 22 6 0 2.416005 -1.085401 2.370197 23 6 0 -5.659849 -0.800307 -1.186851 24 6 0 3.997659 -0.576460 0.458975 25 6 0 -3.073955 3.614558 -0.181823 26 6 0 5.145554 -0.463389 1.260034 27 6 0 4.122330 -0.379046 -0.925283 28 6 0 6.376026 -0.163744 0.703242 29 6 0 5.348660 -0.079237 -1.494141 30 6 0 6.488796 0.031339 -0.683245 31 6 0 7.752811 0.338710 -1.261904 32 1 0 -1.481862 -1.968227 1.009792 33 1 0 -0.385098 1.154740 1.190444 34 1 0 -1.749607 0.375137 2.019725 35 1 0 -0.115482 -1.966476 -1.728695 36 1 0 -1.747981 -2.574902 -1.397905 37 1 0 -0.339583 -3.382530 -0.689566 38 1 0 -1.066789 1.329473 -1.270485 39 1 0 -2.714124 0.151236 -2.528387 40 1 0 -5.977415 -1.356314 0.878879 41 1 0 -5.103184 -0.208886 -3.171722 42 1 0 -3.776943 1.876275 2.347548 43 1 0 3.089161 -1.041903 3.214586 44 1 0 -3.198933 4.397084 -0.917102 45 1 0 5.078731 -0.613442 2.333210 46 1 0 3.237467 -0.464887 -1.546436 47 1 0 7.256196 -0.079591 1.331792 48 1 0 5.434245 0.071303 -2.565204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428360 0.000000 3 F 8.746848 4.687496 0.000000 4 O 4.498274 4.262070 6.303484 0.000000 5 N 4.896104 3.409670 6.053295 2.985460 0.000000 6 N 2.573375 5.383923 8.718944 3.125027 4.944139 7 N 5.805680 4.551144 6.334069 2.861119 1.360996 8 N 6.981082 4.542751 5.835980 4.803247 2.196620 9 N 9.350782 12.931742 15.819409 9.615383 11.435150 10 C 3.768773 2.881165 5.669163 1.411814 2.464628 11 C 2.837812 3.129466 6.376814 2.386491 3.822709 12 C 3.500293 2.906940 6.373316 2.405715 1.448640 13 C 4.962369 2.372174 4.139708 2.421482 2.834951 14 C 3.989806 4.126788 6.373545 2.815484 5.003790 15 C 1.755907 4.179131 7.840219 2.981714 4.314493 16 C 5.208285 1.357426 3.592555 3.735605 3.307311 17 C 6.200271 3.617976 3.614899 2.754722 3.624715 18 C 2.543440 6.291781 9.969459 4.343970 5.731396 19 C 6.530584 2.340670 2.347256 4.869323 4.335774 20 C 7.363768 4.114812 2.357765 4.142915 4.585532 21 C 5.757832 3.418971 5.735653 4.211506 1.345781 22 C 1.710942 6.013922 10.138838 5.031230 5.798110 23 C 7.478220 3.595439 1.343808 4.997253 4.858944 24 C 3.976327 7.679195 11.129838 5.174553 6.774882 25 C 6.929845 5.044178 6.169503 4.067814 2.089594 26 C 4.689662 8.739237 12.419168 6.497357 7.810461 27 C 4.984741 8.155317 11.102438 4.997267 7.037243 28 C 6.064524 10.028764 13.532723 7.451691 8.900065 29 C 6.297626 9.522659 12.329909 6.181143 8.227370 30 C 6.765044 10.390446 13.500988 7.323228 9.095185 31 C 8.184211 11.782979 14.762641 8.560513 10.365006 32 H 2.794059 2.392218 6.099329 3.302998 4.044289 33 H 3.170403 3.893077 7.418322 2.542735 2.078747 34 H 3.153441 2.312754 6.435700 3.353529 2.058249 35 H 4.442030 4.968761 6.902972 2.515726 5.196549 36 H 4.847959 3.928420 5.434202 3.120225 5.125636 37 H 3.967820 4.664162 7.073248 3.838755 5.918529 38 H 5.097691 4.557198 6.328893 0.973967 2.530013 39 H 6.392875 4.494928 4.500773 2.337288 3.886358 40 H 6.952176 2.579132 2.610896 5.840202 5.010386 41 H 8.316016 5.198239 2.598964 4.765561 5.406877 42 H 5.628461 2.979710 5.766984 4.857262 2.130931 43 H 2.444903 6.816887 11.096368 6.059635 6.584682 44 H 7.883841 6.046688 6.596680 4.672064 3.130640 45 H 4.407287 8.673043 12.633369 6.937802 7.924020 46 H 4.925632 7.567365 10.198394 4.149435 6.483614 47 H 6.758753 10.867866 14.515441 8.464438 9.747934 48 H 7.127050 10.028212 12.471266 6.397506 8.636314 6 7 8 9 10 6 N 0.000000 7 N 5.285391 0.000000 8 N 7.124581 2.269444 0.000000 9 N 7.619826 11.150149 13.290691 0.000000 10 C 3.258985 2.980871 4.403336 10.467524 0.000000 11 C 2.489150 4.477209 5.835866 10.056009 1.558154 12 C 3.658732 2.431440 3.608124 10.601422 1.545948 13 C 4.680127 3.324885 4.135303 11.882860 1.529529 14 C 2.974529 5.405591 6.877328 10.038396 2.541318 15 C 1.300960 4.946435 6.488898 8.878068 2.539003 16 C 5.549252 4.130225 4.246626 12.991504 2.566891 17 C 5.482500 3.631238 4.475864 12.252248 2.547982 18 C 1.377659 6.120991 7.904942 6.864004 4.427661 19 C 6.873307 5.016089 4.690053 14.278056 3.858935 20 C 6.817803 4.601790 4.900077 13.595701 3.841212 21 C 6.175147 2.211209 1.324956 12.727407 3.514199 22 C 2.318514 6.446877 7.932749 7.766639 4.747080 23 C 7.395370 5.189383 4.981013 14.528042 4.325368 24 C 2.451974 6.941847 8.889612 5.400142 5.565952 25 C 6.596618 1.328032 1.355423 12.342576 4.068930 26 C 3.741956 8.021875 9.884423 4.835692 6.814396 27 C 2.835828 6.959733 9.080795 4.836934 5.708613 28 C 4.878099 8.962880 10.917135 3.515277 7.940201 29 C 4.220369 8.022152 10.192496 3.515314 7.010096 30 C 5.078173 8.970697 11.066770 2.593037 8.034044 31 C 6.468668 10.143212 12.269831 1.169289 9.359560 32 H 3.323988 4.945102 5.915600 10.937346 2.137718 33 H 3.109708 2.720146 4.223342 9.648297 2.161457 34 H 4.060997 3.308830 3.923262 11.192185 2.202125 35 H 2.748812 5.342781 7.080676 9.266295 2.814378 36 H 4.021768 5.496519 6.755805 11.009352 2.759254 37 H 3.181199 6.415799 7.838592 10.012563 3.494470 38 H 3.849512 2.038321 4.127944 9.896410 1.933338 39 H 5.238970 3.564958 4.845765 11.540631 2.714389 40 H 7.615720 5.825080 5.184743 15.124159 4.720434 41 H 7.548501 5.202112 5.528699 13.990872 4.713011 42 H 6.476155 3.238663 2.155656 13.277443 3.898843 43 H 3.361505 7.264451 8.651090 7.726368 5.753986 44 H 7.326283 2.102378 2.148142 12.606292 4.909940 45 H 4.100345 8.290720 9.986310 5.639094 7.053674 46 H 2.458371 6.334631 8.498098 5.656157 4.982975 47 H 5.844266 9.848343 11.736344 3.496266 8.896319 48 H 4.852322 8.285410 10.517002 3.496126 7.381388 11 12 13 14 15 11 C 0.000000 12 C 2.545386 0.000000 13 C 2.524855 2.527365 0.000000 14 C 1.524855 3.896909 3.048449 0.000000 15 C 1.501356 2.898495 3.862651 2.487388 0.000000 16 C 3.177780 3.076054 1.395095 3.827371 4.503139 17 C 3.557950 3.649797 1.396418 3.586189 4.892746 18 C 3.667399 4.462335 5.896036 4.264934 2.218505 19 C 4.457286 4.379953 2.452131 4.847302 5.842151 20 C 4.738140 4.807439 2.440935 4.649208 6.153036 21 C 4.798476 2.532041 3.408226 5.984221 5.407498 22 C 3.907618 4.482035 6.148838 4.791983 2.435479 23 C 5.077078 5.075359 2.795909 5.165851 6.527184 24 C 4.931206 5.637843 7.048724 5.292190 3.579530 25 C 5.597981 3.472492 4.015332 6.504255 6.181043 26 C 6.159446 6.699723 8.316065 6.602592 4.721912 27 C 5.223780 6.023547 7.121046 5.285873 4.129827 28 C 7.354383 7.873868 9.438849 7.662980 5.971918 29 C 6.587353 7.305222 8.400326 6.557150 5.514153 30 C 7.547195 8.148525 9.485234 7.651724 6.312236 31 C 8.918747 9.486051 10.790489 8.947999 7.718802 32 H 1.096153 2.802923 2.643731 2.151798 2.110288 33 H 2.852958 1.093817 3.456477 4.185008 2.642365 34 H 2.732304 1.090779 2.895110 4.204070 3.050743 35 H 2.161064 4.179322 3.503203 1.090878 2.746866 36 H 2.167833 4.228575 2.673065 1.093033 3.441307 37 H 2.163617 4.700781 4.000712 1.092199 2.728992 38 H 3.221882 2.433187 2.692225 3.766561 3.742461 39 H 3.737497 3.895995 2.130966 3.583226 4.904985 40 H 5.175706 5.055570 3.427911 5.637076 6.494355 41 H 5.617377 5.720868 3.426141 5.348455 7.004226 42 H 4.940429 2.866085 3.711802 6.204577 5.547709 43 H 4.943243 5.332220 7.142023 5.844127 3.496166 44 H 6.458214 4.455794 4.809677 7.233978 7.036254 45 H 6.337835 6.778852 8.544966 6.941125 4.843344 46 H 4.577092 5.508767 6.312923 4.481198 3.729818 47 H 8.292226 8.732724 10.405704 8.656344 6.866447 48 H 7.056900 7.807165 8.684724 6.859307 6.150334 16 17 18 19 20 16 C 0.000000 17 C 2.371127 0.000000 18 C 6.656175 6.783910 0.000000 19 C 1.385021 2.785476 8.014424 0.000000 20 C 2.757622 1.391154 8.124049 2.427079 0.000000 21 C 3.397544 4.136204 6.921678 4.111293 4.750528 22 C 6.648156 7.237674 1.376706 8.009309 8.517153 23 C 2.366487 2.385923 8.640251 1.387401 1.386532 24 C 7.940863 7.777502 1.463986 9.286797 9.145671 25 C 4.557498 4.132852 7.417273 5.146273 4.762451 26 C 9.129039 9.112682 2.503626 10.494502 10.482111 27 C 8.188053 7.611373 2.481739 9.475343 8.971017 28 C 10.339616 10.124673 3.772672 11.694492 11.502972 29 C 9.515686 8.791303 3.758859 10.785450 10.138493 30 C 10.522688 9.989489 4.270984 11.836256 11.355945 31 C 11.871662 11.214188 5.694721 13.169799 12.568903 32 H 2.773569 3.855907 4.307652 4.003894 4.830079 33 H 4.133659 4.467759 3.697410 5.457419 5.719955 34 H 2.952639 4.201873 4.720575 4.238637 5.204732 35 H 4.543142 3.774120 4.081128 5.559619 4.931396 36 H 3.356292 2.960085 5.332550 4.139108 3.808467 37 H 4.562251 4.592031 4.283070 5.525960 5.546418 38 H 3.972232 2.855343 4.935887 5.019346 4.166810 39 H 3.352453 1.084804 6.556250 3.870237 2.148954 40 H 2.153661 3.868171 8.680589 1.082748 3.412553 41 H 3.841173 2.165487 8.881812 3.401843 1.083646 42 H 3.305330 4.629802 7.155923 3.950971 5.131518 43 H 7.560558 8.269011 2.221245 8.913663 9.537230 44 H 5.437836 4.661248 8.152847 5.901010 5.173920 45 H 9.217478 9.471150 2.733733 10.591804 10.820710 46 H 7.454642 6.685294 2.673188 8.690608 8.024989 47 H 11.255515 11.139799 4.648196 12.621982 12.519411 48 H 9.883143 8.908761 4.628550 11.093985 10.216075 21 22 23 24 25 21 C 0.000000 22 C 6.824923 0.000000 23 C 4.716900 8.829116 0.000000 24 C 8.025204 2.532474 9.799302 0.000000 25 C 2.087428 7.664338 5.214208 8.245179 0.000000 26 C 9.003863 3.011610 11.084110 1.404330 9.288107 27 C 8.357202 3.777654 9.794739 1.403811 8.263663 28 C 10.125910 4.394309 12.199998 2.426237 10.215726 29 C 9.553605 4.954386 11.036378 2.426334 9.290143 30 C 10.384497 5.211356 12.187486 2.807106 10.224338 31 C 11.657727 6.610730 13.461146 4.230854 11.362949 32 H 4.768871 4.221783 4.862597 5.680279 5.926398 33 H 3.261196 3.775742 6.107105 4.768717 3.894069 34 H 2.649415 4.428129 5.191704 6.030966 4.134557 35 H 6.310975 4.897513 5.691533 4.861684 6.503331 36 H 5.952285 5.809991 4.300749 6.360358 6.445656 37 H 6.866497 4.715106 5.934677 5.291960 7.529531 38 H 3.743572 5.587131 5.063512 5.680867 3.230404 39 H 4.623179 7.200252 3.373789 7.382541 4.198862 40 H 4.575156 8.529180 2.162691 10.014319 5.853608 41 H 5.577317 9.381863 2.144615 9.805224 5.260797 42 H 1.081492 6.864739 4.816784 8.368217 3.148577 43 H 7.536432 1.080752 9.796744 2.938605 8.438141 44 H 3.131926 8.508320 5.756887 8.855545 1.081019 45 H 9.028560 2.704482 11.302338 2.163988 9.521957 46 H 7.820302 4.049673 8.910894 2.147560 7.637937 47 H 10.932834 5.051474 13.179044 3.409802 11.074736 48 H 9.977424 5.899654 11.213317 3.410137 9.519697 26 27 28 29 30 26 C 0.000000 27 C 2.414479 0.000000 28 C 1.383425 2.788834 0.000000 29 C 2.788244 1.384691 2.427161 0.000000 30 C 2.413583 2.413950 1.404678 1.403456 0.000000 31 C 3.715014 3.716030 2.451489 2.451235 1.423748 32 H 6.800720 6.138158 8.068242 7.516249 8.390234 33 H 5.762924 5.210155 6.905691 6.450247 7.212708 34 H 6.987381 6.612224 8.249208 7.933417 8.677299 35 H 6.234602 4.596135 7.162669 5.785632 6.978589 36 H 7.684006 6.285357 8.730864 7.523292 8.668779 37 H 6.512223 5.383786 7.576272 6.626854 7.634219 38 H 6.943420 5.474044 7.843519 6.572099 7.688749 39 H 8.746681 7.041892 9.652640 8.132114 9.386834 40 H 11.165259 10.306061 12.412113 11.642256 12.640103 41 H 11.168790 9.496608 12.115678 10.586413 11.858508 42 H 9.288039 8.842874 10.485619 10.092534 10.861624 43 H 2.895463 4.318025 4.228651 5.310760 5.282277 44 H 9.899222 8.741418 10.728770 9.666012 10.628571 45 H 1.085675 3.404031 2.131197 3.873868 3.391611 46 H 3.393681 1.084520 3.873279 2.146765 3.400365 47 H 2.146453 3.873652 1.084830 3.409485 2.159069 48 H 3.873200 2.147854 3.409536 1.084971 2.157648 31 32 33 34 35 31 C 0.000000 32 H 9.785794 0.000000 33 H 8.538471 3.314883 0.000000 34 H 10.053177 2.565737 1.776900 0.000000 35 H 8.212296 3.060443 4.282062 4.712130 0.000000 36 H 9.938445 2.497175 4.739961 4.514746 1.773318 37 H 8.925360 2.488548 4.911550 4.842364 1.770655 38 H 8.875080 4.030728 2.559571 3.493205 3.460957 39 H 10.544945 4.304568 4.501232 4.654649 3.446324 40 H 13.999113 4.538895 6.138116 4.708907 6.444687 41 H 13.008608 5.804681 6.568737 6.207954 5.481662 42 H 12.178977 4.673027 3.655696 2.543811 6.692443 43 H 6.610196 5.158822 4.581797 5.181638 5.963271 44 H 11.684605 6.868656 4.782491 5.186672 7.117672 45 H 4.580628 6.828489 5.855409 6.906646 6.731242 46 H 4.595113 5.573724 4.820444 6.188219 3.678349 47 H 2.673736 8.945630 7.741636 9.043479 8.201741 48 H 2.673171 8.048156 7.010241 8.527697 5.970910 36 37 38 39 40 36 H 0.000000 37 H 1.771325 0.000000 38 H 3.965401 4.803048 0.000000 39 H 3.105359 4.637587 2.384171 0.000000 40 H 4.955483 6.192796 5.995620 4.952902 0.000000 41 H 4.472343 6.238991 4.719506 2.500235 4.299796 42 H 6.161014 6.978147 4.553470 5.280160 4.177164 43 H 6.857340 5.698880 6.558293 8.251269 9.367880 44 H 7.137579 8.291565 3.752487 4.567111 6.636799 45 H 8.023250 6.794347 7.384373 9.216749 11.176104 46 H 5.415617 4.694907 4.671456 6.063437 9.570310 47 H 9.734117 8.525911 8.833425 10.693996 13.302767 48 H 7.742697 6.984560 6.747054 8.148844 12.005240 41 42 43 44 45 41 H 0.000000 42 H 6.047244 0.000000 43 H 10.420814 7.510719 0.000000 44 H 5.470324 4.164915 9.284049 0.000000 45 H 11.581854 9.199014 2.217835 10.207332 0.000000 46 H 8.501385 8.357398 4.798153 8.090864 4.296974 47 H 13.154947 11.251103 4.672808 11.593441 2.455441 48 H 10.558588 10.594293 6.335978 9.795937 4.958803 46 47 48 46 H 0.000000 47 H 4.958108 0.000000 48 H 2.480166 4.304515 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936933 0.0605905 0.0594359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3449104864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= 0.000009 -0.000201 -0.000236 Rot= 1.000000 -0.000024 -0.000003 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40804032. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3356 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1463 488. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759225 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000067507 -0.000000755 0.000141141 2 9 0.000012334 -0.000024647 0.000031345 3 9 0.000072009 0.000007925 0.000003535 4 8 -0.000034499 -0.000069011 0.000030066 5 7 0.000149046 -0.000055058 -0.000021974 6 7 -0.000054806 0.000019520 -0.000044557 7 7 0.000042491 -0.000009267 0.000013523 8 7 -0.000093220 0.000015815 0.000044699 9 7 0.000095198 0.000027766 -0.000048100 10 6 -0.000003726 0.000129063 -0.000090117 11 6 -0.000009753 -0.000115195 0.000081623 12 6 -0.000070058 -0.000026678 0.000037360 13 6 0.000023433 -0.000040281 0.000170238 14 6 -0.000018297 -0.000003572 0.000009534 15 6 -0.000009460 0.000003899 -0.000156226 16 6 -0.000032322 0.000017930 -0.000131482 17 6 -0.000098515 0.000002713 -0.000148159 18 6 0.000050541 -0.000013024 0.000044415 19 6 0.000050685 -0.000016445 0.000058585 20 6 0.000110921 0.000046152 -0.000011011 21 6 -0.000181427 0.000049112 -0.000034131 22 6 -0.000032609 -0.000016994 -0.000038960 23 6 -0.000131065 -0.000024943 0.000003694 24 6 -0.000031564 0.000001662 0.000030834 25 6 0.000031893 -0.000026763 0.000047191 26 6 0.000009549 -0.000007896 0.000096520 27 6 0.000036162 0.000003827 -0.000067792 28 6 0.000102563 0.000005119 0.000071315 29 6 -0.000045732 0.000005722 -0.000103917 30 6 0.000008392 0.000009166 -0.000020799 31 6 -0.000172974 -0.000045944 0.000100497 32 1 0.000019661 0.000049966 -0.000041128 33 1 -0.000006919 -0.000009042 -0.000032420 34 1 0.000043528 0.000026997 0.000002194 35 1 0.000023219 0.000003881 -0.000032988 36 1 0.000026320 0.000002924 0.000004915 37 1 -0.000006172 0.000019021 0.000000956 38 1 0.000032509 0.000014479 0.000016128 39 1 -0.000012328 0.000009703 0.000008844 40 1 -0.000006831 0.000000657 0.000000628 41 1 -0.000006653 0.000000688 -0.000015777 42 1 0.000056682 0.000056334 -0.000000823 43 1 -0.000012880 -0.000022237 0.000002073 44 1 0.000008454 -0.000023107 0.000021760 45 1 0.000011368 0.000018447 -0.000045300 46 1 0.000024727 0.000006293 -0.000004916 47 1 -0.000024915 -0.000005758 0.000008817 48 1 -0.000012467 0.000001837 0.000008145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181427 RMS 0.000056134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155648 RMS 0.000030687 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.21D-06 DEPred=-1.20D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.44D-03 DXNew= 5.0454D-01 2.5332D-02 Trust test= 1.01D+00 RLast= 8.44D-03 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00223 0.00373 0.00461 0.00679 0.00835 Eigenvalues --- 0.00961 0.01055 0.01280 0.01495 0.01675 Eigenvalues --- 0.01689 0.01759 0.01791 0.01803 0.01959 Eigenvalues --- 0.02037 0.02044 0.02119 0.02127 0.02136 Eigenvalues --- 0.02160 0.02171 0.02172 0.02190 0.02208 Eigenvalues --- 0.02213 0.02232 0.02240 0.02258 0.02261 Eigenvalues --- 0.02272 0.02339 0.02448 0.02458 0.02679 Eigenvalues --- 0.02715 0.02832 0.03895 0.04729 0.04947 Eigenvalues --- 0.05412 0.05642 0.05665 0.05681 0.05839 Eigenvalues --- 0.06685 0.07447 0.07857 0.09280 0.12666 Eigenvalues --- 0.14749 0.15978 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16016 0.16030 0.16127 0.16219 0.16993 Eigenvalues --- 0.17382 0.18973 0.19296 0.21984 0.22283 Eigenvalues --- 0.22499 0.22809 0.23278 0.23637 0.24122 Eigenvalues --- 0.24291 0.24569 0.24833 0.24903 0.24994 Eigenvalues --- 0.25005 0.25116 0.25491 0.25946 0.26997 Eigenvalues --- 0.27521 0.28163 0.28820 0.29604 0.30188 Eigenvalues --- 0.30741 0.32422 0.32863 0.33563 0.34307 Eigenvalues --- 0.34407 0.34524 0.34614 0.34944 0.35320 Eigenvalues --- 0.35333 0.35378 0.35399 0.35497 0.35595 Eigenvalues --- 0.35664 0.35728 0.35888 0.35921 0.36529 Eigenvalues --- 0.36603 0.38933 0.41415 0.41995 0.42218 Eigenvalues --- 0.42911 0.43552 0.44528 0.45157 0.45967 Eigenvalues --- 0.46701 0.46937 0.47066 0.47460 0.47508 Eigenvalues --- 0.48047 0.48094 0.48679 0.50609 0.51887 Eigenvalues --- 0.52591 0.52891 0.55327 0.55588 0.59544 Eigenvalues --- 0.60860 0.64654 1.23181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.59490917D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59782 -0.45012 0.02830 -0.17465 -0.05059 RFO-DIIS coefs: 0.04400 -0.05812 0.04636 0.01699 Iteration 1 RMS(Cart)= 0.00272043 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31818 0.00013 0.00010 0.00014 0.00023 3.31842 R2 3.23321 -0.00005 0.00024 -0.00024 -0.00000 3.23321 R3 2.56516 0.00004 0.00017 -0.00008 0.00009 2.56526 R4 2.53943 -0.00007 -0.00028 0.00011 -0.00017 2.53926 R5 2.66794 -0.00006 -0.00012 0.00007 -0.00005 2.66789 R6 1.84053 0.00000 -0.00004 0.00003 -0.00001 1.84053 R7 2.57191 -0.00006 -0.00002 -0.00002 -0.00004 2.57187 R8 2.73753 -0.00000 -0.00024 0.00017 -0.00007 2.73746 R9 2.54316 0.00016 0.00014 0.00007 0.00021 2.54337 R10 2.45846 0.00001 -0.00018 0.00014 -0.00004 2.45842 R11 2.60340 0.00007 -0.00011 0.00015 0.00004 2.60344 R12 2.50962 0.00002 0.00007 -0.00002 0.00004 2.50966 R13 2.50380 -0.00003 -0.00021 0.00014 -0.00007 2.50373 R14 2.56138 0.00003 -0.00007 0.00007 -0.00001 2.56137 R15 2.20964 0.00011 -0.00006 0.00009 0.00003 2.20966 R16 2.94448 0.00006 0.00014 0.00006 0.00020 2.94468 R17 2.92142 0.00004 0.00009 0.00003 0.00012 2.92154 R18 2.89039 0.00003 0.00014 -0.00010 0.00004 2.89043 R19 2.88156 -0.00001 0.00002 -0.00003 -0.00001 2.88155 R20 2.83715 -0.00000 0.00001 0.00001 0.00002 2.83717 R21 2.07143 -0.00006 0.00017 -0.00020 -0.00003 2.07140 R22 2.06701 -0.00001 0.00002 -0.00004 -0.00002 2.06699 R23 2.06127 -0.00002 -0.00003 0.00001 -0.00002 2.06125 R24 2.63635 -0.00004 -0.00001 -0.00008 -0.00009 2.63625 R25 2.63885 0.00013 -0.00002 0.00018 0.00015 2.63900 R26 2.06146 0.00003 -0.00004 0.00008 0.00004 2.06150 R27 2.06553 -0.00003 -0.00002 -0.00004 -0.00006 2.06548 R28 2.06396 -0.00002 -0.00001 -0.00003 -0.00003 2.06392 R29 2.61731 -0.00003 -0.00006 -0.00001 -0.00008 2.61723 R30 2.62890 -0.00006 -0.00003 -0.00005 -0.00007 2.62883 R31 2.04998 -0.00001 0.00003 -0.00004 -0.00002 2.04997 R32 2.60160 -0.00002 -0.00002 -0.00001 -0.00003 2.60157 R33 2.76653 -0.00000 0.00007 -0.00004 0.00003 2.76657 R34 2.62181 0.00003 0.00008 0.00000 0.00008 2.62189 R35 2.04610 0.00001 0.00001 0.00000 0.00001 2.04611 R36 2.62017 0.00007 -0.00000 0.00009 0.00008 2.62025 R37 2.04779 0.00002 0.00002 0.00001 0.00003 2.04782 R38 2.04372 -0.00005 0.00006 -0.00011 -0.00006 2.04367 R39 2.04232 -0.00001 0.00001 -0.00002 -0.00001 2.04232 R40 2.65380 0.00006 -0.00008 0.00014 0.00005 2.65385 R41 2.65282 0.00008 0.00004 0.00008 0.00013 2.65294 R42 2.04283 -0.00003 0.00002 -0.00005 -0.00003 2.04280 R43 2.61430 -0.00000 -0.00006 0.00003 -0.00003 2.61427 R44 2.05163 -0.00005 0.00007 -0.00013 -0.00005 2.05157 R45 2.61669 -0.00005 -0.00004 -0.00004 -0.00007 2.61661 R46 2.04945 -0.00002 -0.00001 -0.00003 -0.00003 2.04941 R47 2.65446 0.00006 -0.00001 0.00009 0.00007 2.65453 R48 2.05003 -0.00002 0.00005 -0.00006 -0.00001 2.05003 R49 2.65215 0.00005 -0.00004 0.00009 0.00005 2.65220 R50 2.05030 -0.00001 0.00006 -0.00005 0.00001 2.05031 R51 2.69049 -0.00009 0.00008 -0.00019 -0.00010 2.69039 A1 1.55765 -0.00001 -0.00006 0.00002 -0.00004 1.55761 A2 1.86443 0.00002 -0.00004 0.00015 0.00011 1.86454 A3 2.09131 -0.00005 -0.00007 0.00000 -0.00007 2.09124 A4 1.91206 -0.00003 0.00002 -0.00012 -0.00009 1.91197 A5 2.26734 0.00009 -0.00008 0.00019 0.00011 2.26745 A6 1.95132 -0.00003 0.00018 -0.00015 0.00002 1.95134 A7 1.77991 -0.00001 -0.00003 0.00005 0.00002 1.77993 A8 1.78533 -0.00007 0.00015 -0.00021 -0.00005 1.78528 A9 1.86464 -0.00001 0.00025 -0.00031 -0.00006 1.86458 A10 1.89832 -0.00000 -0.00038 0.00037 -0.00001 1.89831 A11 1.93314 0.00001 -0.00020 0.00036 0.00016 1.93331 A12 1.92284 -0.00001 0.00001 -0.00010 -0.00009 1.92274 A13 1.91481 -0.00002 -0.00032 0.00007 -0.00025 1.91457 A14 1.92904 0.00003 0.00062 -0.00039 0.00023 1.92927 A15 1.93784 0.00002 0.00003 0.00004 0.00007 1.93791 A16 1.95753 0.00001 -0.00005 0.00003 -0.00002 1.95751 A17 1.84971 -0.00002 -0.00021 0.00003 -0.00019 1.84952 A18 1.92960 -0.00003 -0.00010 -0.00006 -0.00016 1.92945 A19 1.90720 0.00001 0.00026 -0.00007 0.00019 1.90740 A20 1.87876 0.00001 0.00008 0.00003 0.00011 1.87887 A21 1.93271 0.00003 -0.00008 0.00016 0.00008 1.93279 A22 1.90055 -0.00001 -0.00002 -0.00012 -0.00014 1.90042 A23 1.87547 -0.00000 0.00021 -0.00000 0.00021 1.87568 A24 1.89755 -0.00004 -0.00037 -0.00009 -0.00046 1.89708 A25 1.95676 0.00003 0.00032 0.00006 0.00039 1.95714 A26 1.89987 -0.00000 -0.00006 -0.00002 -0.00008 1.89979 A27 2.14085 0.00001 0.00028 -0.00034 -0.00005 2.14080 A28 2.11258 0.00001 -0.00025 0.00034 0.00008 2.11266 A29 2.02971 -0.00002 -0.00002 -0.00000 -0.00003 2.02969 A30 1.92535 0.00002 -0.00037 0.00032 -0.00005 1.92531 A31 1.93250 0.00001 0.00004 0.00001 0.00005 1.93255 A32 1.92752 -0.00002 0.00008 -0.00015 -0.00007 1.92744 A33 1.89511 -0.00001 0.00013 -0.00006 0.00007 1.89518 A34 1.89200 -0.00000 0.00004 -0.00005 -0.00001 1.89199 A35 1.89031 0.00000 0.00008 -0.00006 0.00002 1.89034 A36 1.98687 -0.00001 -0.00004 0.00001 -0.00003 1.98684 A37 2.11193 -0.00001 0.00027 -0.00015 0.00012 2.11205 A38 2.18438 0.00002 -0.00023 0.00014 -0.00009 2.18428 A39 2.07758 -0.00002 0.00005 -0.00016 -0.00011 2.07747 A40 2.04526 -0.00002 -0.00004 0.00007 0.00003 2.04529 A41 2.16028 0.00004 -0.00001 0.00009 0.00008 2.16036 A42 2.13355 -0.00000 0.00002 -0.00005 -0.00003 2.13352 A43 2.05646 0.00000 -0.00035 0.00027 -0.00008 2.05638 A44 2.09316 -0.00000 0.00033 -0.00022 0.00011 2.09327 A45 2.00107 0.00001 -0.00006 0.00005 -0.00000 2.00107 A46 2.08131 0.00004 -0.00005 0.00014 0.00008 2.08139 A47 2.20081 -0.00004 0.00011 -0.00019 -0.00008 2.20073 A48 2.04564 -0.00001 0.00008 -0.00010 -0.00001 2.04563 A49 2.11298 0.00001 0.00005 0.00000 0.00005 2.11303 A50 2.12456 0.00000 -0.00014 0.00010 -0.00004 2.12452 A51 2.06647 0.00000 0.00007 -0.00003 0.00004 2.06651 A52 2.12228 0.00000 0.00008 -0.00005 0.00003 2.12231 A53 2.09443 -0.00001 -0.00014 0.00008 -0.00006 2.09437 A54 1.93146 0.00004 -0.00009 0.00016 0.00007 1.93153 A55 2.13644 -0.00003 -0.00011 -0.00004 -0.00015 2.13629 A56 2.21526 -0.00001 0.00021 -0.00013 0.00007 2.21533 A57 1.92783 0.00004 -0.00002 0.00007 0.00006 1.92788 A58 2.10476 -0.00003 0.00009 -0.00016 -0.00007 2.10469 A59 2.25056 -0.00000 -0.00008 0.00009 0.00001 2.25058 A60 2.06812 0.00002 0.00003 0.00000 0.00003 2.06815 A61 2.08436 -0.00001 0.00010 -0.00009 0.00002 2.08438 A62 2.13070 -0.00001 -0.00013 0.00008 -0.00005 2.13065 A63 2.12181 -0.00004 0.00001 -0.00011 -0.00010 2.12171 A64 2.09157 0.00002 -0.00004 0.00008 0.00004 2.09161 A65 2.06981 0.00002 0.00003 0.00003 0.00006 2.06987 A66 2.01575 0.00008 -0.00006 0.00012 0.00006 2.01581 A67 2.11548 -0.00005 0.00003 -0.00009 -0.00006 2.11542 A68 2.15193 -0.00003 0.00002 -0.00003 -0.00000 2.15192 A69 2.11167 -0.00001 -0.00000 -0.00002 -0.00002 2.11165 A70 2.09719 0.00002 -0.00006 0.00010 0.00004 2.09723 A71 2.07433 -0.00001 0.00006 -0.00008 -0.00002 2.07430 A72 2.11087 0.00001 -0.00012 0.00009 -0.00003 2.11084 A73 2.07279 0.00002 -0.00012 0.00016 0.00003 2.07283 A74 2.09952 -0.00002 0.00024 -0.00025 -0.00001 2.09952 A75 2.09295 -0.00004 0.00007 -0.00015 -0.00008 2.09287 A76 2.10047 0.00000 0.00007 -0.00008 -0.00001 2.10046 A77 2.08977 0.00004 -0.00014 0.00023 0.00009 2.08985 A78 2.09343 -0.00005 0.00016 -0.00022 -0.00006 2.09336 A79 2.10071 0.00001 0.00001 0.00001 0.00001 2.10072 A80 2.08905 0.00004 -0.00016 0.00022 0.00005 2.08910 A81 2.08764 0.00008 -0.00014 0.00026 0.00013 2.08777 A82 2.09720 -0.00004 0.00001 -0.00010 -0.00009 2.09711 A83 2.09834 -0.00003 0.00013 -0.00016 -0.00004 2.09830 A84 3.14164 0.00002 0.00140 -0.00079 0.00061 3.14225 A85 3.14204 -0.00000 0.00003 -0.00014 -0.00011 3.14193 D1 0.00775 -0.00000 0.00006 -0.00023 -0.00017 0.00758 D2 -3.12928 -0.00000 0.00021 -0.00031 -0.00010 -3.12938 D3 -0.00686 0.00001 -0.00002 0.00028 0.00026 -0.00660 D4 -3.14024 0.00001 0.00052 0.00006 0.00058 -3.13965 D5 -2.88004 0.00002 -0.00083 0.00095 0.00011 -2.87992 D6 -0.80483 -0.00000 -0.00089 0.00085 -0.00003 -0.80486 D7 1.31848 0.00004 -0.00049 0.00084 0.00035 1.31883 D8 3.00497 0.00001 -0.00063 0.00036 -0.00027 3.00470 D9 0.01613 -0.00000 0.00017 -0.00014 0.00003 0.01616 D10 -1.03499 0.00003 -0.00037 0.00005 -0.00031 -1.03530 D11 1.05056 -0.00002 -0.00089 -0.00003 -0.00092 1.04964 D12 3.10577 -0.00003 -0.00085 -0.00012 -0.00098 3.10479 D13 1.91858 0.00003 -0.00134 0.00062 -0.00071 1.91787 D14 -2.27906 -0.00001 -0.00186 0.00054 -0.00132 -2.28038 D15 -0.22386 -0.00002 -0.00182 0.00045 -0.00137 -0.22523 D16 -0.02293 0.00001 -0.00019 0.00021 0.00003 -0.02290 D17 3.12641 0.00004 -0.00096 0.00146 0.00050 3.12691 D18 -2.99156 0.00000 0.00071 -0.00032 0.00039 -2.99117 D19 0.15777 0.00004 -0.00006 0.00093 0.00086 0.15863 D20 -0.00627 0.00000 -0.00009 0.00012 0.00003 -0.00624 D21 3.13054 0.00000 -0.00024 0.00020 -0.00004 3.13050 D22 0.00081 0.00000 0.00007 0.00011 0.00019 0.00099 D23 3.13991 0.00001 -0.00013 0.00021 0.00008 3.13999 D24 -0.00477 0.00000 -0.00010 0.00002 -0.00009 -0.00486 D25 3.12809 0.00000 -0.00019 0.00016 -0.00004 3.12806 D26 0.01841 -0.00000 0.00011 -0.00019 -0.00007 0.01833 D27 -3.13136 -0.00004 0.00093 -0.00150 -0.00057 -3.13193 D28 -0.00830 0.00000 -0.00000 0.00011 0.00010 -0.00820 D29 -3.14096 -0.00000 0.00009 -0.00004 0.00005 -3.14091 D30 -0.94716 0.00001 0.00009 0.00002 0.00011 -0.94705 D31 1.22139 -0.00001 -0.00005 -0.00001 -0.00005 1.22133 D32 -3.01631 -0.00001 -0.00011 0.00006 -0.00004 -3.01635 D33 -3.00637 0.00002 0.00040 -0.00019 0.00021 -3.00617 D34 -0.83782 0.00000 0.00026 -0.00022 0.00004 -0.83778 D35 1.20767 0.00001 0.00020 -0.00015 0.00005 1.20772 D36 1.14932 0.00000 -0.00017 0.00031 0.00014 1.14946 D37 -2.96532 -0.00002 -0.00031 0.00029 -0.00003 -2.96535 D38 -0.91983 -0.00001 -0.00038 0.00036 -0.00002 -0.91984 D39 1.28394 -0.00000 -0.00058 0.00016 -0.00042 1.28352 D40 -0.80342 0.00002 -0.00026 0.00026 -0.00000 -0.80342 D41 -2.90478 0.00003 -0.00015 0.00031 0.00016 -2.90462 D42 -2.96092 -0.00003 -0.00049 -0.00005 -0.00055 -2.96146 D43 1.23491 -0.00000 -0.00018 0.00005 -0.00013 1.23478 D44 -0.86645 0.00001 -0.00006 0.00009 0.00003 -0.86641 D45 -0.84187 -0.00004 -0.00048 -0.00029 -0.00076 -0.84264 D46 -2.92923 -0.00001 -0.00016 -0.00019 -0.00035 -2.92958 D47 1.25260 -0.00000 -0.00005 -0.00014 -0.00018 1.25241 D48 -3.05047 -0.00004 -0.00183 0.00004 -0.00179 -3.05226 D49 0.08107 -0.00003 -0.00088 -0.00025 -0.00113 0.07994 D50 1.17847 -0.00002 -0.00183 0.00016 -0.00167 1.17680 D51 -1.97317 -0.00001 -0.00087 -0.00013 -0.00101 -1.97418 D52 -0.94532 -0.00002 -0.00203 0.00049 -0.00154 -0.94686 D53 2.18623 -0.00000 -0.00108 0.00020 -0.00088 2.18535 D54 1.11639 0.00001 -0.00019 0.00009 -0.00010 1.11629 D55 -0.98190 -0.00000 -0.00014 -0.00005 -0.00018 -0.98208 D56 -3.07560 0.00000 -0.00032 0.00013 -0.00019 -3.07579 D57 -1.06793 0.00001 -0.00007 0.00006 -0.00001 -1.06794 D58 3.11697 -0.00000 -0.00003 -0.00007 -0.00010 3.11687 D59 1.02327 0.00000 -0.00021 0.00011 -0.00010 1.02316 D60 -3.13268 0.00000 -0.00027 0.00010 -0.00017 -3.13285 D61 1.05222 -0.00001 -0.00022 -0.00003 -0.00025 1.05196 D62 -1.04149 -0.00000 -0.00041 0.00014 -0.00026 -1.04175 D63 1.77831 -0.00000 -0.00131 0.00065 -0.00066 1.77765 D64 -1.35818 -0.00000 -0.00115 0.00056 -0.00059 -1.35877 D65 -2.33176 0.00001 -0.00138 0.00068 -0.00070 -2.33246 D66 0.81494 0.00001 -0.00121 0.00059 -0.00062 0.81431 D67 -0.24973 0.00001 -0.00107 0.00058 -0.00049 -0.25022 D68 2.89696 0.00001 -0.00091 0.00049 -0.00041 2.89655 D69 0.00003 -0.00000 0.00024 0.00012 0.00036 0.00039 D70 3.12828 0.00001 0.00046 0.00010 0.00056 3.12884 D71 -3.13196 -0.00001 -0.00067 0.00040 -0.00027 -3.13223 D72 -0.00372 0.00000 -0.00044 0.00037 -0.00007 -0.00379 D73 -3.13123 -0.00001 -0.00060 0.00007 -0.00053 -3.13176 D74 0.01667 -0.00001 -0.00079 0.00018 -0.00061 0.01606 D75 0.00093 0.00000 0.00029 -0.00021 0.00009 0.00102 D76 -3.13435 -0.00000 0.00010 -0.00009 0.00001 -3.13434 D77 3.13253 0.00001 0.00050 -0.00026 0.00024 3.13277 D78 -0.00697 0.00001 0.00038 -0.00018 0.00020 -0.00677 D79 0.00405 -0.00000 0.00028 -0.00024 0.00005 0.00410 D80 -3.13544 -0.00000 0.00016 -0.00016 0.00000 -3.13544 D81 0.00128 -0.00001 -0.00000 -0.00008 -0.00009 0.00119 D82 -3.14064 0.00000 -0.00014 0.00019 0.00005 -3.14059 D83 3.13644 -0.00000 0.00019 -0.00020 -0.00001 3.13643 D84 -0.00548 0.00001 0.00005 0.00008 0.00013 -0.00535 D85 0.00504 -0.00001 -0.00003 -0.00028 -0.00031 0.00473 D86 3.13754 -0.00001 -0.00063 -0.00004 -0.00067 3.13687 D87 -3.13386 -0.00001 0.00020 -0.00039 -0.00019 -3.13406 D88 -0.00136 -0.00001 -0.00040 -0.00015 -0.00055 -0.00191 D89 -3.11484 -0.00003 -0.00290 -0.00102 -0.00392 -3.11875 D90 0.02634 -0.00003 -0.00287 -0.00102 -0.00389 0.02245 D91 0.02395 -0.00002 -0.00313 -0.00091 -0.00404 0.01992 D92 -3.11806 -0.00002 -0.00310 -0.00091 -0.00401 -3.12207 D93 3.14128 -0.00000 0.00000 -0.00010 -0.00010 3.14118 D94 -0.00159 0.00000 0.00004 -0.00008 -0.00004 -0.00163 D95 -0.00242 -0.00000 0.00013 -0.00019 -0.00006 -0.00248 D96 3.13789 0.00000 0.00016 -0.00016 0.00000 3.13789 D97 3.13935 0.00001 -0.00014 0.00026 0.00012 3.13948 D98 -0.00095 0.00000 -0.00017 0.00023 0.00006 -0.00089 D99 -0.00192 0.00000 0.00000 -0.00001 -0.00001 -0.00193 D100 3.14097 -0.00000 -0.00004 -0.00004 -0.00008 3.14089 D101 3.14145 -0.00000 -0.00018 -0.00001 -0.00018 3.14126 D102 0.00225 -0.00001 -0.00040 -0.00017 -0.00057 0.00168 D103 0.00027 -0.00000 -0.00021 -0.00000 -0.00021 0.00006 D104 -3.13893 -0.00001 -0.00043 -0.00017 -0.00059 -3.13952 D105 -3.14098 0.00000 0.00015 0.00002 0.00017 -3.14081 D106 0.00129 -0.00000 0.00016 -0.00005 0.00012 0.00140 D107 0.00021 0.00000 0.00018 0.00002 0.00019 0.00040 D108 -3.14071 0.00000 0.00019 -0.00005 0.00014 -3.14057 D109 -0.00059 0.00000 0.00009 -0.00001 0.00008 -0.00050 D110 -3.14082 -0.00000 -0.00002 -0.00006 -0.00008 -3.14090 D111 3.13864 0.00001 0.00031 0.00015 0.00046 3.13910 D112 -0.00159 0.00000 0.00020 0.00010 0.00030 -0.00130 D113 -0.00037 -0.00000 -0.00004 -0.00001 -0.00005 -0.00041 D114 3.14140 -0.00000 -0.00007 0.00000 -0.00007 3.14133 D115 3.14055 0.00000 -0.00005 0.00006 0.00000 3.14055 D116 -0.00087 0.00000 -0.00009 0.00007 -0.00002 -0.00089 D117 0.00043 0.00000 0.00005 0.00001 0.00007 0.00049 D118 -3.14058 0.00000 -0.00002 0.00002 -0.00000 -3.14058 D119 3.14067 0.00000 0.00016 0.00007 0.00023 3.14090 D120 -0.00033 0.00000 0.00009 0.00007 0.00016 -0.00017 D121 0.00005 -0.00000 -0.00008 -0.00000 -0.00008 -0.00004 D122 3.14105 -0.00000 -0.00001 -0.00000 -0.00001 3.14104 D123 3.14146 -0.00000 -0.00005 -0.00002 -0.00006 3.14140 D124 -0.00072 -0.00000 0.00003 -0.00002 0.00001 -0.00071 Item Value Threshold Converged? Maximum Force 0.000156 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.016878 0.000006 NO RMS Displacement 0.002721 0.000004 NO Predicted change in Energy=-7.181749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758627 -1.446531 2.595084 2 9 0 -3.562040 -1.033727 1.723681 3 9 0 -6.946691 -1.000355 -1.519125 4 8 0 -0.807611 0.394690 -1.198177 5 7 0 -2.255717 1.999012 0.861229 6 7 0 1.600483 -1.023951 0.200231 7 7 0 -2.034536 2.788880 -0.224790 8 7 0 -3.938025 3.411505 0.842784 9 7 0 8.791010 0.589108 -1.737576 10 6 0 -1.523033 -0.145610 -0.107585 11 6 0 -0.842053 -1.500241 0.252154 12 6 0 -1.425522 0.833210 1.085124 13 6 0 -2.985409 -0.387911 -0.484768 14 6 0 -0.756743 -2.410934 -0.967900 15 6 0 0.516422 -1.306867 0.861455 16 6 0 -3.939259 -0.818927 0.437483 17 6 0 -3.437951 -0.173752 -1.788437 18 6 0 2.689173 -0.893192 1.034292 19 6 0 -5.271650 -1.031513 0.124899 20 6 0 -4.764413 -0.375123 -2.156061 21 6 0 -3.396800 2.375900 1.467289 22 6 0 2.415789 -1.085461 2.369797 23 6 0 -5.659866 -0.801715 -1.187155 24 6 0 3.997509 -0.576615 0.458667 25 6 0 -3.072617 3.616000 -0.180158 26 6 0 5.144449 -0.459088 1.260500 27 6 0 4.123221 -0.383856 -0.926220 28 6 0 6.375073 -0.159852 0.703859 29 6 0 5.349679 -0.084490 -1.494939 30 6 0 6.488863 0.030384 -0.683257 31 6 0 7.753012 0.337308 -1.261730 32 1 0 -1.482269 -1.968000 1.009015 33 1 0 -0.385300 1.154373 1.190959 34 1 0 -1.749793 0.375056 2.020387 35 1 0 -0.115399 -1.964853 -1.729316 36 1 0 -1.747815 -2.573885 -1.399035 37 1 0 -0.339315 -3.381434 -0.690874 38 1 0 -1.066980 1.330762 -1.269621 39 1 0 -2.715310 0.155202 -2.527600 40 1 0 -5.976458 -1.361362 0.877764 41 1 0 -5.104145 -0.206576 -3.171196 42 1 0 -3.777608 1.876515 2.347721 43 1 0 3.089054 -1.042565 3.214126 44 1 0 -3.196815 4.399033 -0.915006 45 1 0 5.076699 -0.604938 2.334170 46 1 0 3.239085 -0.473017 -1.547912 47 1 0 7.254472 -0.072153 1.332997 48 1 0 5.436119 0.062372 -2.566450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426953 0.000000 3 F 8.746297 4.687511 0.000000 4 O 4.498003 4.261984 6.303765 0.000000 5 N 4.895333 3.412889 6.055371 2.985300 0.000000 6 N 2.573445 5.382624 8.718424 3.125221 4.944240 7 N 5.804494 4.554353 6.337418 2.860940 1.360974 8 N 6.980660 4.547244 5.839109 4.802727 2.196734 9 N 9.350667 12.931039 15.819272 9.615731 11.435550 10 C 3.768658 2.880944 5.669136 1.411788 2.464717 11 C 2.838024 3.127516 6.376042 2.386506 3.822851 12 C 3.499672 2.908250 6.373961 2.405739 1.448601 13 C 4.962254 2.372094 4.139654 2.421615 2.835765 14 C 3.990147 4.124440 6.372522 2.815518 5.004025 15 C 1.756030 4.177546 7.839589 2.981685 4.314347 16 C 5.207616 1.357475 3.592475 3.735702 3.309781 17 C 6.200523 3.618001 3.614839 2.755035 3.624819 18 C 2.543476 6.290682 9.969017 4.343969 5.731207 19 C 6.529800 2.340699 2.347242 4.869520 4.338446 20 C 7.363781 4.114834 2.357740 4.143240 4.586297 21 C 5.757644 3.423244 5.737551 4.211152 1.345891 22 C 1.710940 6.012869 10.138392 5.031064 5.797648 23 C 7.477845 3.595506 1.343719 4.997587 4.860882 24 C 3.976354 7.678281 11.129543 5.174722 6.774861 25 C 6.928898 5.048178 6.173493 4.067365 2.089609 26 C 4.689520 8.737717 12.418331 6.496234 7.807953 27 C 4.984913 8.155216 11.102907 4.999320 7.040162 28 C 6.064383 10.027458 13.532091 7.450920 8.898089 29 C 6.297715 9.522568 12.330454 6.183034 8.230101 30 C 6.764940 10.389723 13.500934 7.323687 9.095527 31 C 8.184041 11.782310 14.762685 8.561052 10.365466 32 H 2.794487 2.389364 6.098175 3.302903 4.044409 33 H 3.169359 3.894003 7.418845 2.542330 2.078605 34 H 3.152875 2.314507 6.436431 3.353692 2.058359 35 H 4.442186 4.966842 6.902245 2.515693 5.196548 36 H 4.848316 3.926176 5.433114 3.120379 5.126222 37 H 3.968229 4.661305 7.071984 3.838720 5.918684 38 H 5.097268 4.558069 6.329878 0.973964 2.529857 39 H 6.393409 4.494874 4.500769 2.337527 3.885231 40 H 6.951101 2.579212 2.610891 5.840396 5.013611 41 H 8.316223 5.198277 2.598923 4.765976 5.407274 42 H 5.628610 2.984192 5.768185 4.856962 2.130919 43 H 2.444850 6.816052 11.096018 6.059548 6.584367 44 H 7.882695 6.050697 6.601509 4.671536 3.130620 45 H 4.407052 8.670893 12.631949 6.935549 7.919245 46 H 4.925934 7.567895 10.199458 4.153430 6.489048 47 H 6.758535 10.866196 14.514448 8.462977 9.744537 48 H 7.127213 10.028635 12.472379 6.400529 8.640827 6 7 8 9 10 6 N 0.000000 7 N 5.285044 0.000000 8 N 7.124691 2.269503 0.000000 9 N 7.619760 11.149887 13.291070 0.000000 10 C 3.259231 2.981041 4.403233 10.467864 0.000000 11 C 2.489082 4.477282 5.836020 10.055860 1.558259 12 C 3.659070 2.431341 3.608186 10.602111 1.546012 13 C 4.680190 3.326222 4.135872 11.883103 1.529549 14 C 2.974015 5.405834 6.877495 10.037542 2.541464 15 C 1.300941 4.945954 6.488874 8.877978 2.539081 16 C 5.548609 4.133140 4.249803 12.991274 2.566827 17 C 5.483015 3.632045 4.475206 12.252838 2.548130 18 C 1.377680 6.120162 7.904863 6.863882 4.427804 19 C 6.872550 5.019621 4.694073 14.277733 3.858886 20 C 6.817991 4.603581 4.900464 13.596117 3.841286 21 C 6.175537 2.211209 1.324918 12.728178 3.514149 22 C 2.318518 6.445758 7.932555 7.766475 4.747111 23 C 7.395059 5.192449 4.983634 14.528082 4.325428 24 C 2.452067 6.941127 8.889621 5.400005 5.566219 25 C 6.596341 1.328055 1.355419 12.342337 4.068930 26 C 3.742050 8.018305 9.881666 4.835762 6.813607 27 C 2.835986 6.962488 9.083932 4.836654 5.710263 28 C 4.878219 8.959852 10.914847 3.515437 7.939693 29 C 4.220505 8.024723 10.195508 3.515021 7.011609 30 C 5.078231 8.970387 11.067104 2.592999 8.034479 31 C 6.468692 10.143055 12.270291 1.169304 9.360036 32 H 3.323961 4.945218 5.915864 10.937223 2.137653 33 H 3.109658 2.719548 4.223474 9.648861 2.161160 34 H 4.061347 3.308844 3.923663 11.192705 2.202448 35 H 2.748217 5.342721 7.080494 9.265361 2.814443 36 H 4.021324 5.497301 6.756306 11.008450 2.759509 37 H 3.180347 6.415901 7.838804 10.011175 3.494563 38 H 3.849740 2.038124 4.127305 9.896919 1.933387 39 H 5.239993 3.564077 4.843349 11.541569 2.714495 40 H 7.614652 5.829140 5.190057 15.123573 4.720377 41 H 7.548951 5.203515 5.528326 13.991559 4.713151 42 H 6.476749 3.238598 2.155635 13.278451 3.898798 43 H 3.361510 7.263421 8.651118 7.726191 5.754097 44 H 7.325748 2.102352 2.148123 12.605559 4.909914 45 H 4.100408 8.284682 9.981047 5.639235 7.051923 46 H 2.458567 6.340482 8.503873 5.655789 4.985931 47 H 5.844371 9.843673 11.732357 3.496661 8.895239 48 H 4.852497 8.290230 10.522079 3.495680 7.383703 11 12 13 14 15 11 C 0.000000 12 C 2.545441 0.000000 13 C 2.524739 2.527637 0.000000 14 C 1.524852 3.897005 3.048441 0.000000 15 C 1.501365 2.898466 3.862592 2.487258 0.000000 16 C 3.176668 3.076990 1.395045 3.825964 4.502325 17 C 3.558408 3.649821 1.396500 3.587080 4.893152 18 C 3.667398 4.462485 5.896078 4.264581 2.218524 19 C 4.456145 4.380859 2.452104 4.845761 5.841242 20 C 4.738175 4.807655 2.440951 4.649482 6.153111 21 C 4.798724 2.532168 3.408581 5.984466 5.407690 22 C 3.907684 4.481892 6.148826 4.791875 2.435511 23 C 5.076501 5.076012 2.795943 5.165102 6.526753 24 C 4.931237 5.638202 7.048888 5.291761 3.579591 25 C 5.598056 3.472432 4.016429 6.504441 6.180678 26 C 6.159462 6.698157 8.315384 6.602994 4.721928 27 C 5.223871 6.026218 7.122325 5.284395 4.129979 28 C 7.354426 7.872790 9.438404 7.663220 5.971957 29 C 6.587430 7.307684 8.401559 6.555799 5.514270 30 C 7.547194 8.149184 9.485578 7.651135 6.312244 31 C 8.918721 9.486788 10.790890 8.947352 7.718774 32 H 1.096136 2.802819 2.643388 2.151923 2.110364 33 H 2.852535 1.093805 3.456483 4.184503 2.641851 34 H 2.732650 1.090768 2.895629 4.204492 3.050855 35 H 2.161045 4.179312 3.503227 1.090901 2.746677 36 H 2.167843 4.228856 2.673201 1.093002 3.441209 37 H 2.163547 4.700770 4.000684 1.092181 2.728706 38 H 3.221951 2.433297 2.692620 3.766640 3.742423 39 H 3.738531 3.895513 2.130982 3.585206 4.905856 40 H 5.174243 5.056695 3.427897 5.635025 6.493129 41 H 5.617679 5.720986 3.426196 5.349170 7.004548 42 H 4.940785 2.866172 3.711899 6.204933 5.548117 43 H 4.943313 5.332221 7.142093 5.843965 3.496191 44 H 6.458220 4.455681 4.810887 7.234114 7.035712 45 H 6.337822 6.775490 8.543483 6.942214 4.843317 46 H 4.577239 5.513408 6.315207 4.478681 3.730047 47 H 8.292248 8.730603 10.404765 8.656997 6.866454 48 H 7.057034 7.810909 8.686672 6.857415 6.150509 16 17 18 19 20 16 C 0.000000 17 C 2.371135 0.000000 18 C 6.655660 6.784323 0.000000 19 C 1.384979 2.785509 8.013791 0.000000 20 C 2.757592 1.391115 8.124205 2.427121 0.000000 21 C 3.400247 4.135477 6.921959 4.114309 4.750491 22 C 6.647670 7.237983 1.376692 8.008696 8.517235 23 C 2.366481 2.385956 8.640003 1.387445 1.386577 24 C 7.940494 7.778036 1.464004 9.286315 9.145966 25 C 4.560825 4.133068 7.416599 5.150552 4.763972 26 C 9.128011 9.112355 2.503596 10.493445 10.481674 27 C 8.188562 7.613073 2.481838 9.475648 8.972326 28 C 10.338800 10.124582 3.772642 11.693637 11.502767 29 C 9.516198 8.792983 3.758896 10.785794 10.139843 30 C 10.522505 9.990232 4.270903 11.835979 11.356488 31 C 11.871538 11.215001 5.694586 13.169595 12.569540 32 H 2.771970 3.856132 4.307759 4.002259 4.829849 33 H 4.134280 4.467594 3.697223 5.458114 5.720013 34 H 2.953801 4.202167 4.720727 4.239668 5.205135 35 H 4.542034 3.775035 4.080638 5.558432 4.931804 36 H 3.354863 2.961222 5.332230 4.137475 3.808873 37 H 4.560617 4.592975 4.282439 5.524088 5.546727 38 H 3.973078 2.855562 4.935856 5.020386 4.167353 39 H 3.352416 1.084796 6.557030 3.870261 2.148979 40 H 2.153663 3.868212 8.679680 1.082756 3.412596 41 H 3.841158 2.165480 8.882195 3.401885 1.083662 42 H 3.307649 4.628905 7.156510 3.953444 5.131053 43 H 7.560221 8.269357 2.221237 8.913182 9.537365 44 H 5.441282 4.661694 8.151827 5.905690 5.175920 45 H 9.215786 9.470009 2.733688 10.590145 10.819542 46 H 7.455875 6.688066 2.673337 8.691538 8.027168 47 H 11.254299 11.139191 4.648148 12.620761 12.518743 48 H 9.884230 8.911238 4.628624 11.094875 10.218154 21 22 23 24 25 21 C 0.000000 22 C 6.825081 0.000000 23 C 4.718557 8.828852 0.000000 24 C 8.025613 2.532425 9.799198 0.000000 25 C 2.087349 7.663460 5.217672 8.244562 0.000000 26 C 9.001825 3.011389 11.083394 1.404357 9.284504 27 C 8.360374 3.777737 9.795482 1.403878 8.266531 28 C 10.124345 4.394090 12.199495 2.426236 10.212610 29 C 9.556632 4.954376 11.037174 2.426341 9.292866 30 C 10.385212 5.211159 12.187613 2.807006 10.224073 31 C 11.658547 6.610462 13.461361 4.230701 11.362829 32 H 4.769162 4.222021 4.861656 5.680388 5.926584 33 H 3.261536 3.775264 6.107598 4.768814 3.893744 34 H 2.649892 4.428010 5.192474 6.031263 4.134729 35 H 6.310944 4.897241 5.691041 4.861120 6.503150 36 H 5.952759 5.809914 4.299956 6.359944 6.446352 37 H 6.866788 4.714849 5.933760 5.291171 7.529665 38 H 3.743134 5.586875 5.064470 5.681031 3.229834 39 H 4.621154 7.200828 3.373854 7.383446 4.197055 40 H 4.579225 8.528312 2.162712 10.013565 5.858807 41 H 5.576715 9.382135 2.144629 9.805761 5.261702 42 H 1.081462 6.865272 4.817795 8.368920 3.148491 43 H 7.536819 1.080748 9.796575 2.938529 8.437392 44 H 3.131835 8.507111 5.760943 8.854511 1.081003 45 H 9.024249 2.704184 11.300986 2.164015 9.515751 46 H 7.825774 4.049858 8.912324 2.147627 7.643848 47 H 10.929803 5.051198 13.178147 3.409801 11.069819 48 H 9.982180 5.899699 11.214721 3.410167 9.524770 26 27 28 29 30 26 C 0.000000 27 C 2.414604 0.000000 28 C 1.383412 2.788938 0.000000 29 C 2.788349 1.384652 2.427308 0.000000 30 C 2.413551 2.413895 1.404717 1.403483 0.000000 31 C 3.714902 3.715916 2.451413 2.451186 1.423695 32 H 6.800989 6.138091 8.068478 7.516177 8.390249 33 H 5.760748 5.212999 6.904136 6.452815 7.213193 34 H 6.985971 6.614434 8.248201 7.935440 8.677785 35 H 6.234768 4.594606 7.162722 5.784269 6.977928 36 H 7.684321 6.284015 8.731038 7.522015 8.668184 37 H 6.513035 5.380993 7.576732 6.624274 7.633123 38 H 6.941680 5.476862 7.842238 6.574741 7.689315 39 H 8.746591 7.044182 9.652805 8.134364 9.387970 40 H 11.164012 10.305988 12.411051 11.642229 12.639540 41 H 11.168589 9.498190 12.115720 10.588068 11.859335 42 H 9.286560 8.845963 10.484561 10.095492 10.862572 43 H 2.895125 4.318086 4.228303 5.310709 5.281999 44 H 9.894992 8.744088 10.724980 9.668551 10.627849 45 H 1.085646 3.404136 2.131147 3.873946 3.391564 46 H 3.393786 1.084503 3.873366 2.146710 3.400308 47 H 2.146433 3.873753 1.084827 3.409636 2.159156 48 H 3.873312 2.147831 3.409683 1.084978 2.157709 31 32 33 34 35 31 C 0.000000 32 H 9.785763 0.000000 33 H 8.539052 3.314462 0.000000 34 H 10.053708 2.565999 1.776831 0.000000 35 H 8.211606 3.060523 4.281405 4.712397 0.000000 36 H 9.937787 2.497262 4.739666 4.515386 1.773355 37 H 8.924163 2.488727 4.910902 4.842685 1.770650 38 H 8.875769 4.030692 2.559347 3.493388 3.460911 39 H 10.546153 4.305348 4.500552 4.654540 3.448395 40 H 13.998617 4.536846 6.139061 4.710141 6.443065 41 H 13.009549 5.804719 6.568720 6.208261 5.482531 42 H 12.180005 4.673436 3.656138 2.544319 6.692541 43 H 6.609830 5.159064 4.581580 5.181612 5.962948 44 H 11.684030 6.868816 4.782000 5.186791 7.117393 45 H 4.580500 6.828912 5.851114 6.903611 6.731951 46 H 4.595004 5.573512 4.825555 6.192003 3.675737 47 H 2.673726 8.945941 7.738906 9.041532 8.202138 48 H 2.673178 8.048009 7.014236 8.530778 5.969069 36 37 38 39 40 36 H 0.000000 37 H 1.771299 0.000000 38 H 3.965672 4.803044 0.000000 39 H 3.107672 4.639689 2.383578 0.000000 40 H 4.953327 6.190210 5.996813 4.952934 0.000000 41 H 4.473216 6.239818 4.719968 2.500327 4.299830 42 H 6.161518 6.978606 4.553077 5.278271 4.180856 43 H 6.857222 5.698512 6.558146 8.251830 9.367162 44 H 7.138311 8.291635 3.751832 4.565349 6.642483 45 H 8.024186 6.796545 7.380991 9.215748 11.174327 46 H 5.413408 4.690240 4.676886 6.067064 9.570752 47 H 9.734672 8.527192 8.831102 10.693571 13.301384 48 H 7.740905 6.980918 6.751360 8.152049 12.005688 41 42 43 44 45 41 H 0.000000 42 H 6.046272 0.000000 43 H 10.421119 7.511507 0.000000 44 H 5.471740 4.164830 9.282934 0.000000 45 H 11.580904 9.195464 2.217335 10.200388 0.000000 46 H 8.503854 8.362431 4.798323 8.096806 4.297067 47 H 13.154514 11.248723 4.672372 11.587685 2.455382 48 H 10.561023 10.598724 6.335981 9.801094 4.958887 46 47 48 46 H 0.000000 47 H 4.958192 0.000000 48 H 2.480124 4.304672 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935897 0.0605893 0.0594386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2497091260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= 0.000034 -0.000347 -0.000000 Rot= 1.000000 -0.000032 -0.000003 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1354 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3350 2796. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759302 A.U. after 8 cycles NFock= 8 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 0.000060979 -0.000024082 0.000094365 2 9 -0.000007013 0.000010917 0.000015980 3 9 0.000016119 0.000002055 -0.000010237 4 8 -0.000060021 -0.000066898 0.000025202 5 7 0.000038527 -0.000023741 0.000000141 6 7 -0.000023809 0.000017514 -0.000036391 7 7 0.000013699 0.000020032 0.000001158 8 7 -0.000062701 0.000023859 0.000045723 9 7 0.000079705 0.000015710 -0.000013904 10 6 -0.000007414 0.000067174 -0.000062279 11 6 -0.000001251 -0.000070734 0.000093436 12 6 -0.000028197 -0.000026596 -0.000014507 13 6 0.000042457 -0.000021294 0.000088308 14 6 -0.000006521 0.000019670 0.000012520 15 6 -0.000021197 0.000009478 -0.000125198 16 6 0.000000849 0.000019840 -0.000057167 17 6 -0.000046631 0.000019807 -0.000064527 18 6 0.000058685 -0.000009475 0.000028072 19 6 0.000000107 -0.000015259 0.000016024 20 6 0.000064806 0.000033548 -0.000015498 21 6 -0.000092024 -0.000013901 -0.000032012 22 6 -0.000045654 -0.000002719 -0.000024975 23 6 -0.000040407 -0.000012119 0.000035328 24 6 -0.000036683 -0.000004895 0.000008202 25 6 0.000048348 -0.000035669 0.000012915 26 6 -0.000008263 -0.000004585 0.000061630 27 6 0.000017314 -0.000007227 0.000006321 28 6 0.000075236 0.000005977 0.000025916 29 6 -0.000011812 0.000010174 -0.000087764 30 6 0.000015707 -0.000000507 0.000027944 31 6 -0.000132973 -0.000018595 0.000020884 32 1 0.000042950 0.000028665 -0.000046535 33 1 -0.000001395 0.000004688 -0.000007675 34 1 0.000007374 -0.000001239 -0.000004076 35 1 0.000010406 -0.000003588 -0.000024415 36 1 0.000008315 0.000002622 -0.000004838 37 1 -0.000003817 0.000006140 -0.000000067 38 1 0.000038542 0.000021246 0.000025164 39 1 -0.000015018 0.000001738 -0.000007200 40 1 -0.000000431 -0.000000653 -0.000001614 41 1 -0.000002010 0.000002974 -0.000006852 42 1 0.000032270 0.000035908 0.000007316 43 1 -0.000013360 -0.000016264 0.000001677 44 1 0.000004764 -0.000014191 0.000013620 45 1 0.000006956 0.000012708 -0.000028460 46 1 0.000010871 0.000004692 -0.000008229 47 1 -0.000020071 -0.000004828 0.000002157 48 1 -0.000006311 0.000001922 0.000014417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132973 RMS 0.000035852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085568 RMS 0.000019803 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= -7.74D-07 DEPred=-7.18D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 9.56D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00160 0.00373 0.00457 0.00699 0.00793 Eigenvalues --- 0.00974 0.01060 0.01287 0.01510 0.01654 Eigenvalues --- 0.01725 0.01764 0.01786 0.01802 0.01972 Eigenvalues --- 0.02035 0.02044 0.02118 0.02125 0.02139 Eigenvalues --- 0.02162 0.02171 0.02172 0.02190 0.02208 Eigenvalues --- 0.02213 0.02233 0.02238 0.02257 0.02261 Eigenvalues --- 0.02272 0.02342 0.02444 0.02461 0.02589 Eigenvalues --- 0.02708 0.02938 0.03902 0.04905 0.05111 Eigenvalues --- 0.05416 0.05641 0.05684 0.05701 0.05935 Eigenvalues --- 0.06557 0.07460 0.08143 0.09284 0.12811 Eigenvalues --- 0.14946 0.15977 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16014 0.16022 0.16134 0.16189 0.16957 Eigenvalues --- 0.17514 0.18949 0.21024 0.21963 0.22264 Eigenvalues --- 0.22555 0.22843 0.23230 0.23644 0.24035 Eigenvalues --- 0.24212 0.24565 0.24868 0.24985 0.25000 Eigenvalues --- 0.25029 0.25338 0.25411 0.26083 0.26943 Eigenvalues --- 0.27548 0.28510 0.28895 0.29706 0.29913 Eigenvalues --- 0.30836 0.32460 0.33247 0.33754 0.34354 Eigenvalues --- 0.34516 0.34574 0.34671 0.34898 0.35278 Eigenvalues --- 0.35335 0.35379 0.35408 0.35499 0.35585 Eigenvalues --- 0.35668 0.35828 0.35898 0.36131 0.36307 Eigenvalues --- 0.37296 0.39571 0.41425 0.41950 0.42223 Eigenvalues --- 0.42988 0.43359 0.44615 0.45269 0.46091 Eigenvalues --- 0.46720 0.46981 0.47081 0.47221 0.47542 Eigenvalues --- 0.47770 0.48111 0.49006 0.51155 0.51467 Eigenvalues --- 0.52130 0.52944 0.54512 0.55772 0.59242 Eigenvalues --- 0.61024 0.64285 1.22574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.06300222D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69632 0.07872 -0.55756 -0.59948 0.15982 RFO-DIIS coefs: 0.12037 0.09574 0.01400 -0.02171 0.01379 Iteration 1 RMS(Cart)= 0.00298817 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000686 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 3.31842 0.00009 0.00036 -0.00004 0.00032 3.31874 R2 3.23321 -0.00005 0.00003 -0.00014 -0.00010 3.23310 R3 2.56526 0.00001 0.00016 -0.00008 0.00008 2.56534 R4 2.53926 -0.00001 -0.00028 0.00015 -0.00013 2.53913 R5 2.66789 -0.00007 -0.00016 0.00006 -0.00011 2.66778 R6 1.84053 0.00001 -0.00003 0.00002 -0.00001 1.84052 R7 2.57187 -0.00002 -0.00010 0.00006 -0.00004 2.57183 R8 2.73746 0.00001 -0.00021 0.00014 -0.00007 2.73739 R9 2.54337 0.00007 0.00033 -0.00012 0.00021 2.54358 R10 2.45842 0.00002 -0.00008 0.00009 0.00000 2.45842 R11 2.60344 0.00006 0.00007 0.00003 0.00010 2.60354 R12 2.50966 -0.00002 0.00007 -0.00007 0.00000 2.50966 R13 2.50373 -0.00001 -0.00018 0.00014 -0.00004 2.50369 R14 2.56137 0.00004 0.00001 0.00004 0.00005 2.56142 R15 2.20966 0.00008 0.00003 0.00003 0.00006 2.20973 R16 2.94468 0.00005 0.00036 -0.00010 0.00026 2.94495 R17 2.92154 -0.00002 0.00015 -0.00012 0.00003 2.92157 R18 2.89043 -0.00002 0.00035 -0.00039 -0.00003 2.89039 R19 2.88155 -0.00001 0.00005 -0.00007 -0.00002 2.88153 R20 2.83717 -0.00001 0.00002 -0.00002 0.00000 2.83717 R21 2.07140 -0.00007 -0.00009 -0.00004 -0.00013 2.07127 R22 2.06699 -0.00000 -0.00002 0.00001 -0.00001 2.06698 R23 2.06125 -0.00001 -0.00008 0.00004 -0.00004 2.06121 R24 2.63625 -0.00001 -0.00002 -0.00006 -0.00008 2.63617 R25 2.63900 0.00007 0.00026 -0.00007 0.00019 2.63919 R26 2.06150 0.00002 0.00007 -0.00002 0.00006 2.06156 R27 2.06548 -0.00001 -0.00010 0.00005 -0.00006 2.06542 R28 2.06392 -0.00000 -0.00006 0.00003 -0.00003 2.06389 R29 2.61723 -0.00000 -0.00013 0.00007 -0.00006 2.61717 R30 2.62883 -0.00004 -0.00012 0.00002 -0.00010 2.62873 R31 2.04997 -0.00001 -0.00003 0.00002 -0.00001 2.04995 R32 2.60157 -0.00001 -0.00005 0.00002 -0.00003 2.60154 R33 2.76657 -0.00002 0.00008 -0.00008 0.00000 2.76657 R34 2.62189 0.00000 0.00012 -0.00006 0.00006 2.62195 R35 2.04611 0.00000 0.00003 -0.00002 0.00001 2.04612 R36 2.62025 0.00004 0.00010 0.00002 0.00011 2.62036 R37 2.04782 0.00001 0.00006 -0.00003 0.00003 2.04786 R38 2.04367 -0.00003 -0.00007 -0.00000 -0.00008 2.04359 R39 2.04232 -0.00001 0.00000 -0.00002 -0.00002 2.04230 R40 2.65385 0.00004 0.00008 0.00001 0.00009 2.65394 R41 2.65294 0.00002 0.00026 -0.00014 0.00012 2.65307 R42 2.04280 -0.00002 -0.00006 0.00002 -0.00004 2.04276 R43 2.61427 0.00002 -0.00008 0.00008 0.00000 2.61427 R44 2.05157 -0.00003 -0.00007 -0.00002 -0.00009 2.05148 R45 2.61661 -0.00001 -0.00015 0.00009 -0.00007 2.61655 R46 2.04941 -0.00000 -0.00007 0.00004 -0.00003 2.04938 R47 2.65453 0.00002 0.00014 -0.00006 0.00008 2.65461 R48 2.05003 -0.00002 0.00001 -0.00004 -0.00003 2.05000 R49 2.65220 0.00003 0.00008 -0.00000 0.00007 2.65227 R50 2.05031 -0.00001 0.00004 -0.00005 -0.00002 2.05030 R51 2.69039 -0.00005 -0.00017 0.00002 -0.00014 2.69025 A1 1.55761 -0.00000 -0.00006 0.00001 -0.00005 1.55756 A2 1.86454 0.00001 -0.00000 0.00012 0.00012 1.86465 A3 2.09124 -0.00003 -0.00016 -0.00000 -0.00016 2.09108 A4 1.91197 -0.00001 -0.00000 -0.00006 -0.00006 1.91191 A5 2.26745 0.00004 0.00008 0.00007 0.00015 2.26760 A6 1.95134 -0.00002 0.00006 -0.00008 -0.00002 1.95133 A7 1.77993 -0.00001 -0.00016 0.00015 -0.00001 1.77992 A8 1.78528 -0.00005 -0.00016 0.00007 -0.00009 1.78519 A9 1.86458 -0.00004 -0.00023 0.00011 -0.00012 1.86446 A10 1.89831 0.00003 -0.00039 0.00039 -0.00000 1.89831 A11 1.93331 0.00001 0.00018 -0.00011 0.00006 1.93337 A12 1.92274 0.00001 -0.00012 0.00010 -0.00002 1.92272 A13 1.91457 0.00004 -0.00009 0.00006 -0.00003 1.91453 A14 1.92927 -0.00005 0.00062 -0.00052 0.00010 1.92937 A15 1.93791 -0.00001 0.00016 -0.00012 0.00004 1.93796 A16 1.95751 0.00001 -0.00009 0.00008 -0.00001 1.95750 A17 1.84952 0.00000 -0.00026 0.00016 -0.00010 1.84942 A18 1.92945 -0.00001 -0.00029 0.00013 -0.00016 1.92929 A19 1.90740 0.00000 0.00035 -0.00020 0.00015 1.90754 A20 1.87887 -0.00000 0.00015 -0.00005 0.00009 1.87896 A21 1.93279 -0.00001 -0.00001 -0.00005 -0.00006 1.93273 A22 1.90042 0.00000 -0.00027 0.00012 -0.00015 1.90027 A23 1.87568 0.00001 0.00040 -0.00018 0.00022 1.87590 A24 1.89708 0.00000 -0.00060 0.00024 -0.00036 1.89672 A25 1.95714 0.00000 0.00059 -0.00022 0.00037 1.95751 A26 1.89979 0.00000 -0.00013 0.00010 -0.00003 1.89976 A27 2.14080 0.00000 0.00022 -0.00023 -0.00001 2.14079 A28 2.11266 0.00001 -0.00007 0.00012 0.00005 2.11271 A29 2.02969 -0.00001 -0.00015 0.00011 -0.00004 2.02965 A30 1.92531 0.00003 -0.00008 0.00015 0.00007 1.92538 A31 1.93255 0.00000 0.00007 -0.00002 0.00005 1.93260 A32 1.92744 -0.00001 -0.00009 -0.00003 -0.00012 1.92732 A33 1.89518 -0.00001 0.00010 -0.00007 0.00004 1.89522 A34 1.89199 -0.00000 -0.00002 -0.00002 -0.00004 1.89195 A35 1.89034 0.00000 0.00002 -0.00003 -0.00001 1.89033 A36 1.98684 -0.00001 -0.00006 0.00002 -0.00004 1.98680 A37 2.11205 -0.00003 0.00021 -0.00018 0.00002 2.11207 A38 2.18428 0.00004 -0.00014 0.00016 0.00002 2.18430 A39 2.07747 -0.00000 0.00002 -0.00010 -0.00008 2.07738 A40 2.04529 -0.00002 -0.00015 0.00013 -0.00002 2.04527 A41 2.16036 0.00002 0.00014 -0.00003 0.00011 2.16047 A42 2.13352 -0.00001 0.00004 -0.00007 -0.00004 2.13349 A43 2.05638 0.00002 -0.00019 0.00019 0.00000 2.05638 A44 2.09327 -0.00001 0.00015 -0.00012 0.00003 2.09330 A45 2.00107 0.00000 -0.00001 0.00001 -0.00000 2.00107 A46 2.08139 0.00002 0.00017 -0.00006 0.00011 2.08150 A47 2.20073 -0.00002 -0.00016 0.00005 -0.00011 2.20062 A48 2.04563 -0.00001 0.00002 -0.00006 -0.00004 2.04559 A49 2.11303 0.00000 0.00008 -0.00002 0.00006 2.11309 A50 2.12452 0.00001 -0.00010 0.00008 -0.00001 2.12451 A51 2.06651 0.00001 0.00005 -0.00001 0.00004 2.06655 A52 2.12231 -0.00000 0.00006 -0.00005 0.00001 2.12232 A53 2.09437 -0.00000 -0.00011 0.00006 -0.00005 2.09432 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-0.00011 0.00011 -0.00001 -3.13285 D61 1.05196 -0.00000 -0.00023 0.00010 -0.00013 1.05183 D62 -1.04175 0.00001 -0.00025 0.00017 -0.00008 -1.04183 D63 1.77765 0.00002 -0.00067 0.00062 -0.00005 1.77760 D64 -1.35877 0.00001 -0.00085 0.00066 -0.00019 -1.35896 D65 -2.33246 0.00001 -0.00074 0.00062 -0.00012 -2.33258 D66 0.81431 0.00000 -0.00092 0.00066 -0.00026 0.81405 D67 -0.25022 0.00001 -0.00039 0.00042 0.00002 -0.25020 D68 2.89655 0.00000 -0.00057 0.00046 -0.00012 2.89643 D69 0.00039 0.00001 0.00077 -0.00040 0.00037 0.00076 D70 3.12884 0.00000 0.00072 -0.00026 0.00046 3.12929 D71 -3.13223 0.00002 -0.00004 0.00017 0.00014 -3.13209 D72 -0.00379 0.00001 -0.00008 0.00031 0.00023 -0.00356 D73 -3.13176 0.00000 -0.00078 0.00042 -0.00035 -3.13211 D74 0.01606 0.00000 -0.00083 0.00044 -0.00039 0.01567 D75 0.00102 -0.00001 0.00001 -0.00014 -0.00013 0.00089 D76 -3.13434 -0.00000 -0.00004 -0.00013 -0.00017 -3.13451 D77 3.13277 -0.00001 0.00009 -0.00012 -0.00003 3.13274 D78 -0.00677 -0.00001 0.00006 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-0.00009 -0.00006 -0.00015 3.13774 D97 3.13948 0.00000 0.00009 0.00010 0.00019 3.13967 D98 -0.00089 0.00001 0.00006 0.00013 0.00019 -0.00070 D99 -0.00193 0.00000 -0.00004 0.00004 -0.00001 -0.00194 D100 3.14089 0.00000 -0.00008 0.00007 -0.00001 3.14088 D101 3.14126 -0.00000 -0.00022 -0.00001 -0.00024 3.14103 D102 0.00168 -0.00001 -0.00067 -0.00006 -0.00073 0.00095 D103 0.00006 -0.00000 -0.00025 -0.00002 -0.00027 -0.00021 D104 -3.13952 -0.00001 -0.00070 -0.00007 -0.00077 -3.14029 D105 -3.14081 0.00000 0.00021 0.00000 0.00021 -3.14060 D106 0.00140 -0.00000 0.00013 -0.00000 0.00013 0.00153 D107 0.00040 0.00000 0.00024 0.00001 0.00025 0.00065 D108 -3.14057 0.00000 0.00016 0.00000 0.00016 -3.14040 D109 -0.00050 0.00000 0.00010 0.00001 0.00011 -0.00039 D110 -3.14090 -0.00000 -0.00009 -0.00001 -0.00011 -3.14101 D111 3.13910 0.00001 0.00054 0.00006 0.00060 3.13971 D112 -0.00130 0.00000 0.00035 0.00003 0.00039 -0.00091 D113 -0.00041 -0.00000 -0.00006 0.00000 -0.00006 -0.00047 D114 3.14133 -0.00000 -0.00010 0.00001 -0.00009 3.14125 D115 3.14055 0.00000 0.00001 0.00001 0.00002 3.14057 D116 -0.00089 0.00000 -0.00002 0.00002 -0.00000 -0.00089 D117 0.00049 0.00000 0.00008 -0.00000 0.00008 0.00057 D118 -3.14058 -0.00000 0.00000 -0.00002 -0.00001 -3.14060 D119 3.14090 0.00000 0.00027 0.00003 0.00030 3.14120 D120 -0.00017 0.00000 0.00019 0.00001 0.00020 0.00003 D121 -0.00004 -0.00000 -0.00010 -0.00001 -0.00010 -0.00014 D122 3.14104 0.00000 -0.00002 0.00001 -0.00001 3.14103 D123 3.14140 -0.00000 -0.00006 -0.00002 -0.00008 3.14132 D124 -0.00071 -0.00000 0.00002 -0.00000 0.00001 -0.00070 Item Value Threshold Converged? Maximum Force 0.000086 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.019740 0.000006 NO RMS Displacement 0.002989 0.000004 NO Predicted change in Energy=-4.366486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758683 -1.447798 2.594434 2 9 0 -3.561720 -1.035595 1.723138 3 9 0 -6.946750 -1.000815 -1.519247 4 8 0 -0.807890 0.395412 -1.197818 5 7 0 -2.255463 1.998940 0.862358 6 7 0 1.600309 -1.024232 0.199544 7 7 0 -2.033623 2.789390 -0.223076 8 7 0 -3.937790 3.411588 0.843732 9 7 0 8.791311 0.588493 -1.736969 10 6 0 -1.523314 -0.145310 -0.107509 11 6 0 -0.842287 -1.500279 0.251467 12 6 0 -1.425554 0.832881 1.085720 13 6 0 -2.985700 -0.387403 -0.484710 14 6 0 -0.756869 -2.410260 -0.969099 15 6 0 0.516257 -1.307270 0.860733 16 6 0 -3.939258 -0.819715 0.437170 17 6 0 -3.438565 -0.171991 -1.788168 18 6 0 2.689062 -0.893724 1.033652 19 6 0 -5.271560 -1.032691 0.124617 20 6 0 -4.764948 -0.373574 -2.155760 21 6 0 -3.397083 2.375512 1.467856 22 6 0 2.415737 -1.086535 2.369074 23 6 0 -5.660088 -0.801752 -1.187179 24 6 0 3.997425 -0.576841 0.458253 25 6 0 -3.071666 3.616566 -0.178540 26 6 0 5.143136 -0.453639 1.261071 27 6 0 4.124431 -0.389515 -0.927327 28 6 0 6.373894 -0.154453 0.704694 29 6 0 5.350969 -0.090234 -1.495835 30 6 0 6.488911 0.030101 -0.683134 31 6 0 7.753131 0.336946 -1.261307 32 1 0 -1.482498 -1.968325 1.008056 33 1 0 -0.385237 1.153856 1.191126 34 1 0 -1.749390 0.374525 2.021009 35 1 0 -0.115464 -1.963779 -1.730274 36 1 0 -1.747870 -2.573106 -1.400360 37 1 0 -0.339377 -3.380833 -0.692495 38 1 0 -1.066521 1.331748 -1.268426 39 1 0 -2.716200 0.158150 -2.527060 40 1 0 -5.976115 -1.363633 0.877247 41 1 0 -5.104936 -0.204187 -3.170687 42 1 0 -3.777969 1.876077 2.348176 43 1 0 3.089104 -1.044555 3.213355 44 1 0 -3.195294 4.400007 -0.913016 45 1 0 5.074270 -0.594492 2.335287 46 1 0 3.241265 -0.482907 -1.549747 47 1 0 7.252272 -0.062251 1.334587 48 1 0 5.438429 0.052321 -2.567836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426619 0.000000 3 F 8.746192 4.687504 0.000000 4 O 4.498083 4.261848 6.303838 0.000000 5 N 4.895423 3.414038 6.056298 2.985146 0.000000 6 N 2.573565 5.382194 8.718200 3.125289 4.944277 7 N 5.804231 4.555584 6.339127 2.860712 1.360953 8 N 6.981078 4.548870 5.840103 4.802241 2.196848 9 N 9.350435 12.930869 15.819604 9.616269 11.435781 10 C 3.768883 2.880795 5.669088 1.411731 2.464649 11 C 2.838195 3.126830 6.375686 2.386473 3.822930 12 C 3.499800 2.908731 6.374316 2.405708 1.448563 13 C 4.962456 2.372035 4.139621 2.421606 2.835926 14 C 3.990238 4.123716 6.372113 2.815441 5.004105 15 C 1.756199 4.177014 7.839305 2.981631 4.314332 16 C 5.207584 1.357517 3.592405 3.735663 3.310705 17 C 6.200949 3.618045 3.614780 2.755160 3.624633 18 C 2.543501 6.290294 9.968833 4.343962 5.731072 19 C 6.529636 2.340690 2.347247 4.869564 4.339572 20 C 7.364021 4.114837 2.357719 4.143344 4.586434 21 C 5.758235 3.424606 5.737814 4.210764 1.346005 22 C 1.710884 6.012473 10.138173 5.030970 5.797453 23 C 7.477874 3.595521 1.343650 4.997713 4.861682 24 C 3.976340 7.677960 11.129476 5.174834 6.774700 25 C 6.928834 5.049667 6.175272 4.066871 2.089586 26 C 4.689311 8.736516 12.417525 6.494747 7.804703 27 C 4.985079 8.155937 11.103834 5.001707 7.043490 28 C 6.064194 10.026469 13.531512 7.449828 8.895380 29 C 6.297806 9.523210 12.331408 6.185161 8.233076 30 C 6.764772 10.389468 13.501070 7.324047 9.095546 31 C 8.183785 11.782047 14.762881 8.561457 10.365527 32 H 2.794716 2.388408 6.097655 3.302761 4.044490 33 H 3.169611 3.894455 7.419042 2.541835 2.078461 34 H 3.152794 2.315536 6.437199 3.353760 2.058472 35 H 4.442236 4.966313 6.902051 2.515700 5.196584 36 H 4.848454 3.925587 5.432733 3.120366 5.126515 37 H 3.968156 4.660357 7.071449 3.838604 5.918693 38 H 5.096953 4.558486 6.330945 0.973961 2.529619 39 H 6.394027 4.494899 4.500716 2.337696 3.884449 40 H 6.950779 2.579233 2.610929 5.840435 5.015015 41 H 8.316562 5.198295 2.598875 4.766165 5.407284 42 H 5.629387 2.985845 5.768418 4.856728 2.130909 43 H 2.444694 6.815739 11.095847 6.059581 6.584410 44 H 7.882447 6.052219 6.603773 4.670930 3.130552 45 H 4.406764 8.668888 12.630418 6.932716 7.913305 46 H 4.926303 7.569535 10.201217 4.158240 6.495525 47 H 6.758228 10.864659 14.513356 8.461013 9.740048 48 H 7.127370 10.029891 12.474026 6.403997 8.645898 6 7 8 9 10 6 N 0.000000 7 N 5.284674 0.000000 8 N 7.124747 2.269595 0.000000 9 N 7.619808 11.149664 13.291347 0.000000 10 C 3.259417 2.980979 4.402962 10.468289 0.000000 11 C 2.489094 4.477247 5.836040 10.055996 1.558398 12 C 3.659237 2.431178 3.608271 10.602434 1.546030 13 C 4.680303 3.326698 4.135646 11.883539 1.529531 14 C 2.973733 5.405831 6.877392 10.037424 2.541609 15 C 1.300942 4.945620 6.488948 8.877978 2.539191 16 C 5.548432 4.134369 4.250790 12.991432 2.566765 17 C 5.483389 3.632237 4.474166 12.253604 2.548237 18 C 1.377734 6.119514 7.904869 6.863727 4.427920 19 C 6.872282 5.021297 4.695495 14.277887 3.858844 20 C 6.818160 4.604318 4.899857 13.596805 3.841306 21 C 6.175824 2.211237 1.324895 12.728758 3.513877 22 C 2.318547 6.445064 7.932660 7.766160 4.747156 23 C 7.394989 5.193943 4.984289 14.528523 4.325449 24 C 2.452194 6.940408 8.889533 5.399847 5.566404 25 C 6.596006 1.328057 1.355444 12.342129 4.068679 26 C 3.742197 8.014100 9.878126 4.835645 6.812461 27 C 2.836177 6.965848 9.087599 4.836505 5.712159 28 C 4.878402 8.956189 10.911774 3.515336 7.938869 29 C 4.220677 8.027724 10.198891 3.514935 7.013291 30 C 5.078304 8.969890 11.067153 2.592955 8.034791 31 C 6.468702 10.142631 12.270381 1.169337 9.360355 32 H 3.323959 4.945228 5.915989 10.937259 2.137648 33 H 3.109613 2.718844 4.223585 9.648959 2.160903 34 H 4.061371 3.308819 3.924134 11.192612 2.202709 35 H 2.747876 5.342621 7.080272 9.265245 2.814647 36 H 4.021071 5.497638 6.756350 11.008331 2.759726 37 H 3.179888 6.415800 7.838722 10.010791 3.494643 38 H 3.849358 2.037833 4.126879 9.896909 1.933413 39 H 5.240672 3.563380 4.841423 11.542627 2.714644 40 H 7.614242 5.831085 5.192169 15.123551 4.720328 41 H 7.549254 5.204121 5.527351 13.992482 4.713231 42 H 6.477212 3.238552 2.155618 13.279047 3.898700 43 H 3.361545 7.262956 8.651564 7.725783 5.754231 44 H 7.325160 2.102280 2.148125 12.604968 4.909609 45 H 4.100546 8.277562 9.974500 5.639071 7.049619 46 H 2.458819 6.347632 8.510856 5.655613 4.989512 47 H 5.844520 9.837989 11.727148 3.496650 8.893674 48 H 4.852683 8.295844 10.527914 3.495660 7.386348 11 12 13 14 15 11 C 0.000000 12 C 2.545548 0.000000 13 C 2.524811 2.527727 0.000000 14 C 1.524842 3.897099 3.048650 0.000000 15 C 1.501365 2.898533 3.862651 2.487111 0.000000 16 C 3.176300 3.077401 1.395002 3.825575 4.502080 17 C 3.558809 3.649824 1.396600 3.587787 4.893480 18 C 3.667444 4.462503 5.896160 4.264426 2.218559 19 C 4.455692 4.381306 2.452107 4.845239 5.840897 20 C 4.738299 4.807732 2.440967 4.649834 6.153222 21 C 4.798786 2.532325 3.408145 5.984404 5.407930 22 C 3.907706 4.481815 6.148853 4.791772 2.435537 23 C 5.076303 5.076354 2.795979 5.164921 6.526617 24 C 4.931359 5.638238 7.049050 5.291698 3.579671 25 C 5.597959 3.472311 4.016578 6.504299 6.180408 26 C 6.159549 6.695787 8.314452 6.603945 4.721967 27 C 5.224140 6.029008 7.123895 5.283204 4.130176 28 C 7.354586 7.870921 9.437741 7.664074 5.972039 29 C 6.587694 7.310118 8.403019 6.554819 5.514439 30 C 7.547318 8.149359 9.485881 7.651044 6.312265 31 C 8.918805 9.486977 10.791213 8.947213 7.718734 32 H 1.096068 2.802861 2.643347 2.151972 2.110383 33 H 2.852418 1.093798 3.456344 4.184209 2.641779 34 H 2.732948 1.090746 2.896140 4.204863 3.050874 35 H 2.161111 4.179409 3.503519 1.090932 2.746524 36 H 2.167850 4.229093 2.673562 1.092972 3.441098 37 H 2.163439 4.700768 4.000853 1.092164 2.728423 38 H 3.221915 2.433059 2.693128 3.766710 3.742048 39 H 3.739272 3.895280 2.131068 3.586496 4.906463 40 H 5.173632 5.057247 3.427905 5.634266 6.492637 41 H 5.617933 5.721045 3.426251 5.349713 7.004780 42 H 4.941073 2.866341 3.711641 6.205163 5.548564 43 H 4.943309 5.332329 7.142184 5.843765 3.496197 44 H 6.458022 4.455482 4.811099 7.233865 7.035255 45 H 6.337854 6.771006 8.541568 6.943930 4.843330 46 H 4.577643 5.518712 6.318110 4.476262 3.730370 47 H 8.292343 8.727420 10.403444 8.658317 6.866478 48 H 7.057367 7.814858 8.689000 6.855799 6.150720 16 17 18 19 20 16 C 0.000000 17 C 2.371154 0.000000 18 C 6.655516 6.784642 0.000000 19 C 1.384946 2.785574 8.013561 0.000000 20 C 2.757552 1.391062 8.124357 2.427181 0.000000 21 C 3.400844 4.134390 6.922254 4.115070 4.749644 22 C 6.647512 7.238225 1.376675 8.008434 8.517316 23 C 2.366450 2.385991 8.639957 1.387477 1.386637 24 C 7.940426 7.778448 1.464005 9.286182 9.146232 25 C 4.562062 4.132636 7.416071 5.152381 4.764223 26 C 9.127032 9.111683 2.503572 10.492508 10.480996 27 C 8.189628 7.614937 2.481924 9.476545 8.973872 28 C 10.338049 10.124180 3.772628 11.692920 11.502349 29 C 9.517193 8.794774 3.758942 10.786668 10.141379 30 C 10.522546 9.990832 4.270791 11.835990 11.356977 31 C 11.871590 11.215643 5.694399 13.169634 12.570091 32 H 2.771441 3.856408 4.307823 4.001608 4.829849 33 H 4.134549 4.467311 3.697120 5.458441 5.719839 34 H 2.954704 4.202597 4.720507 4.240547 5.205636 35 H 4.541816 3.775825 4.080400 5.558135 4.932291 36 H 3.354561 2.962127 5.332083 4.137006 3.809374 37 H 4.560111 4.593706 4.282142 5.523394 5.547111 38 H 3.973722 2.856213 4.935250 5.021304 4.168195 39 H 3.352425 1.084788 6.557588 3.870317 2.148945 40 H 2.153672 3.868283 8.679319 1.082762 3.412664 41 H 3.841134 2.165453 8.882473 3.401941 1.083679 42 H 3.308361 4.628079 7.156973 3.954233 5.130351 43 H 7.560135 8.269647 2.221237 8.912976 9.537492 44 H 5.442608 4.661356 8.150997 5.907772 5.176418 45 H 9.213971 9.468355 2.733681 10.588450 10.817972 46 H 7.457962 6.691311 2.673508 8.693327 8.029860 47 H 11.252975 11.138116 4.648096 12.619514 12.517709 48 H 9.885926 8.913990 4.628686 11.096415 10.220573 21 22 23 24 25 21 C 0.000000 22 C 6.825456 0.000000 23 C 4.718623 8.828759 0.000000 24 C 8.025860 2.532342 9.799265 0.000000 25 C 2.087279 7.662969 5.219082 8.243920 0.000000 26 C 8.999011 3.011135 11.082633 1.404404 9.280195 27 C 8.363938 3.777794 9.796646 1.403942 8.270017 28 C 10.122013 4.393853 12.198972 2.426263 10.208785 29 C 9.559905 4.954363 11.038338 2.426382 9.296043 30 C 10.385595 5.210911 12.187872 2.806893 10.223599 31 C 11.658960 6.610123 13.461671 4.230511 11.362417 32 H 4.769274 4.222104 4.861297 5.680499 5.926591 33 H 3.261938 3.775231 6.107764 4.768662 3.893305 34 H 2.650438 4.427655 5.193232 6.031019 4.134884 35 H 6.310824 4.897059 5.691056 4.860977 6.502866 36 H 5.952763 5.809833 4.299836 6.359869 6.446497 37 H 6.866746 4.714622 5.933493 5.290977 7.529486 38 H 3.742753 5.586199 5.065499 5.680465 3.229373 39 H 4.619486 7.201260 3.373896 7.384109 4.195538 40 H 4.580549 8.527926 2.162738 10.013296 5.861134 41 H 5.575633 9.382324 2.144664 9.806174 5.261681 42 H 1.081422 6.865821 4.817870 8.369311 3.148406 43 H 7.537523 1.080739 9.796531 2.938433 8.437185 44 H 3.131749 8.506346 5.762697 8.853508 1.080981 45 H 9.018713 2.703894 11.299432 2.164062 9.508344 46 H 7.832251 4.050064 8.914438 2.147712 7.651078 47 H 10.925622 5.050880 13.177071 3.409809 11.063767 48 H 9.987508 5.899724 11.216628 3.410214 9.530703 26 27 28 29 30 26 C 0.000000 27 C 2.414737 0.000000 28 C 1.383413 2.789055 0.000000 29 C 2.788510 1.384617 2.427514 0.000000 30 C 2.413513 2.413809 1.404761 1.403522 0.000000 31 C 3.714766 3.715744 2.451311 2.451095 1.423618 32 H 6.801274 6.138078 8.068771 7.516180 8.390304 33 H 5.757764 5.216027 6.901750 6.455353 7.213154 34 H 6.983572 6.616511 8.246227 7.937210 8.677593 35 H 6.235507 4.593446 7.163414 5.783340 6.977810 36 H 7.685137 6.282974 8.731792 7.521123 8.668084 37 H 6.514817 5.378542 7.578237 6.622192 7.632829 38 H 6.938718 5.479514 7.839756 6.577076 7.689045 39 H 8.746050 7.046511 9.652552 8.136605 9.388852 40 H 11.163027 10.306621 12.410263 11.642848 12.639389 41 H 11.168065 9.499907 12.115469 10.589810 11.860021 42 H 9.284153 8.849280 10.482577 10.098530 10.863024 43 H 2.894761 4.318128 4.227944 5.310671 5.281685 44 H 9.890093 8.747462 10.720516 9.671637 10.626982 45 H 1.085598 3.404242 2.131078 3.874059 3.391488 46 H 3.393916 1.084487 3.873467 2.146614 3.400206 47 H 2.146402 3.873854 1.084811 3.409842 2.159269 48 H 3.873464 2.147808 3.409883 1.084970 2.157802 31 32 33 34 35 31 C 0.000000 32 H 9.785761 0.000000 33 H 8.539017 3.314440 0.000000 34 H 10.053503 2.566370 1.776789 0.000000 35 H 8.211459 3.060597 4.281005 4.712696 0.000000 36 H 9.937644 2.497329 4.739495 4.516005 1.773379 37 H 8.923794 2.488731 4.910554 4.842929 1.770639 38 H 8.875581 4.030619 2.558356 3.493275 3.460970 39 H 10.547084 4.305922 4.499969 4.654726 3.449823 40 H 13.998485 4.536007 6.139559 4.711113 6.442560 41 H 13.010321 5.804837 6.568504 6.208728 5.483227 42 H 12.180458 4.673814 3.656638 2.544961 6.692697 43 H 6.609409 5.159093 4.581863 5.181361 5.962692 44 H 11.683227 6.868759 4.781352 5.186873 7.116954 45 H 4.580323 6.829361 5.845686 6.899283 6.733281 46 H 4.594811 5.573398 4.831449 6.196138 3.673309 47 H 2.673739 8.946281 7.735053 9.038356 8.203214 48 H 2.673177 8.047934 7.018423 8.533819 5.967571 36 37 38 39 40 36 H 0.000000 37 H 1.771257 0.000000 38 H 3.966047 4.803005 0.000000 39 H 3.109160 4.641047 2.383890 0.000000 40 H 4.952613 6.189185 5.997758 4.952997 0.000000 41 H 4.473893 6.240438 4.720857 2.500321 4.299888 42 H 6.161822 6.978876 4.552807 5.276983 4.182248 43 H 6.857052 5.698100 6.557622 8.252298 9.366825 44 H 7.138407 8.291343 3.751294 4.563772 6.645115 45 H 8.025682 6.799907 7.376074 9.214137 11.172666 46 H 5.411351 4.685494 4.682855 6.071037 9.572151 47 H 9.735856 8.529665 8.827300 10.692583 13.300112 48 H 7.739429 6.977570 6.755722 8.155418 12.006888 41 42 43 44 45 41 H 0.000000 42 H 6.045344 0.000000 43 H 10.421348 7.512345 0.000000 44 H 5.471966 4.164746 9.282449 0.000000 45 H 11.579478 9.190539 2.216854 10.192261 0.000000 46 H 8.506715 8.368289 4.798515 8.104170 4.297191 47 H 13.153639 11.245030 4.671901 11.580807 2.455275 48 H 10.563701 10.603550 6.335980 9.807241 4.958992 46 47 48 46 H 0.000000 47 H 4.958277 0.000000 48 H 2.480021 4.304888 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935587 0.0605871 0.0594394 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.1998764899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= 0.000010 -0.000293 0.000045 Rot= 1.000000 -0.000089 -0.000003 0.000007 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2572. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2572. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3361 450. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759357 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000020349 -0.000012276 0.000032419 2 9 -0.000011533 0.000022140 -0.000000707 3 9 -0.000029125 -0.000002269 -0.000017611 4 8 -0.000051372 -0.000048887 0.000004926 5 7 -0.000061588 0.000000710 0.000030028 6 7 -0.000003438 0.000022387 0.000001974 7 7 -0.000014409 0.000048429 0.000012029 8 7 -0.000023653 0.000002268 0.000015601 9 7 0.000020012 0.000009107 0.000013771 10 6 0.000009279 -0.000002907 -0.000031542 11 6 0.000010506 -0.000001560 0.000062914 12 6 0.000011118 -0.000021122 -0.000049355 13 6 0.000032293 -0.000011010 -0.000000601 14 6 0.000003726 0.000029376 0.000007897 15 6 -0.000008632 -0.000003965 -0.000080925 16 6 0.000030462 0.000010929 0.000005360 17 6 0.000008515 0.000018448 0.000019636 18 6 0.000045270 0.000010785 0.000004676 19 6 -0.000043316 -0.000007087 -0.000029561 20 6 0.000006200 0.000010117 -0.000009783 21 6 0.000031764 -0.000022442 -0.000013864 22 6 -0.000038069 -0.000014941 -0.000010042 23 6 0.000036686 0.000003315 0.000045417 24 6 -0.000024666 -0.000006770 -0.000013695 25 6 0.000041083 -0.000025065 -0.000015459 26 6 -0.000021038 0.000001886 0.000000552 27 6 -0.000004459 -0.000018455 0.000061999 28 6 0.000017789 0.000003498 -0.000025305 29 6 0.000018345 0.000009795 -0.000026990 30 6 0.000005298 0.000001214 0.000043516 31 6 -0.000016504 -0.000004926 -0.000033748 32 1 0.000032519 -0.000002150 -0.000022741 33 1 0.000003802 0.000011922 0.000016140 34 1 -0.000020648 -0.000022778 -0.000005455 35 1 -0.000004973 -0.000005748 -0.000005241 36 1 -0.000011814 0.000002864 -0.000014206 37 1 -0.000000756 -0.000008405 -0.000003268 38 1 0.000029814 0.000022028 0.000021180 39 1 -0.000009510 -0.000003627 -0.000011678 40 1 0.000005392 -0.000001229 -0.000003838 41 1 0.000000600 0.000005789 0.000003391 42 1 -0.000001512 0.000005396 0.000013031 43 1 -0.000005658 -0.000013441 -0.000001001 44 1 -0.000002089 0.000000576 0.000005011 45 1 -0.000001312 0.000003595 0.000001504 46 1 -0.000007887 0.000002817 -0.000005878 47 1 -0.000005796 -0.000001987 -0.000004108 48 1 0.000002936 0.000003658 0.000013628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080925 RMS 0.000021852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061574 RMS 0.000014610 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -5.53D-07 DEPred=-4.37D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.12D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00130 0.00355 0.00459 0.00650 0.00752 Eigenvalues --- 0.00980 0.01064 0.01291 0.01520 0.01585 Eigenvalues --- 0.01719 0.01737 0.01801 0.01804 0.01977 Eigenvalues --- 0.02032 0.02044 0.02118 0.02124 0.02137 Eigenvalues --- 0.02170 0.02172 0.02174 0.02191 0.02208 Eigenvalues --- 0.02213 0.02230 0.02238 0.02257 0.02260 Eigenvalues --- 0.02272 0.02346 0.02431 0.02456 0.02524 Eigenvalues --- 0.02732 0.02947 0.03901 0.04900 0.05066 Eigenvalues --- 0.05420 0.05638 0.05687 0.05755 0.06018 Eigenvalues --- 0.06663 0.07467 0.08239 0.09295 0.13061 Eigenvalues --- 0.14970 0.15970 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16006 Eigenvalues --- 0.16017 0.16017 0.16144 0.16175 0.16976 Eigenvalues --- 0.17775 0.19063 0.20394 0.21974 0.22112 Eigenvalues --- 0.22538 0.22806 0.23178 0.23509 0.23848 Eigenvalues --- 0.24219 0.24538 0.24839 0.24888 0.24999 Eigenvalues --- 0.25003 0.25368 0.25511 0.26330 0.27321 Eigenvalues --- 0.27579 0.28293 0.29038 0.29742 0.30229 Eigenvalues --- 0.30987 0.32465 0.33226 0.33614 0.34284 Eigenvalues --- 0.34364 0.34523 0.34605 0.34877 0.35250 Eigenvalues --- 0.35340 0.35378 0.35401 0.35506 0.35577 Eigenvalues --- 0.35662 0.35835 0.35890 0.36003 0.36274 Eigenvalues --- 0.37076 0.40062 0.41424 0.42049 0.42240 Eigenvalues --- 0.42948 0.43067 0.44617 0.45065 0.46167 Eigenvalues --- 0.46727 0.47011 0.47054 0.47357 0.47587 Eigenvalues --- 0.47852 0.48159 0.48633 0.51090 0.52118 Eigenvalues --- 0.52831 0.53400 0.54956 0.56620 0.60875 Eigenvalues --- 0.62173 0.64826 1.22234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.20601655D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.88890 -0.77542 0.24738 -0.22433 -0.20195 RFO-DIIS coefs: 0.00688 -0.01644 0.03411 0.04088 0.00000 Iteration 1 RMS(Cart)= 0.00384431 RMS(Int)= 0.00000699 Iteration 2 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31874 0.00003 0.00037 -0.00015 0.00022 3.31896 R2 3.23310 -0.00003 -0.00007 -0.00003 -0.00010 3.23301 R3 2.56534 -0.00001 0.00012 -0.00006 0.00005 2.56539 R4 2.53913 0.00003 -0.00021 0.00014 -0.00006 2.53907 R5 2.66778 -0.00004 -0.00008 -0.00002 -0.00010 2.66768 R6 1.84052 0.00001 -0.00002 0.00001 -0.00001 1.84051 R7 2.57183 0.00001 0.00001 -0.00003 -0.00002 2.57181 R8 2.73739 0.00003 -0.00017 0.00013 -0.00004 2.73735 R9 2.54358 -0.00002 0.00024 -0.00012 0.00012 2.54370 R10 2.45842 0.00000 -0.00001 0.00002 0.00000 2.45843 R11 2.60354 0.00002 0.00015 -0.00008 0.00007 2.60361 R12 2.50966 -0.00004 0.00001 -0.00003 -0.00002 2.50964 R13 2.50369 0.00001 -0.00004 0.00000 -0.00004 2.50365 R14 2.56142 0.00002 0.00008 -0.00003 0.00005 2.56147 R15 2.20973 0.00001 0.00007 -0.00003 0.00004 2.20976 R16 2.94495 0.00000 0.00046 -0.00030 0.00015 2.94510 R17 2.92157 -0.00003 0.00009 -0.00006 0.00002 2.92160 R18 2.89039 -0.00003 0.00014 -0.00017 -0.00003 2.89037 R19 2.88153 -0.00001 0.00004 -0.00007 -0.00002 2.88151 R20 2.83717 -0.00002 0.00004 -0.00007 -0.00003 2.83714 R21 2.07127 -0.00003 -0.00015 0.00006 -0.00009 2.07118 R22 2.06698 0.00001 -0.00002 0.00003 0.00001 2.06699 R23 2.06121 0.00001 -0.00008 0.00003 -0.00004 2.06117 R24 2.63617 0.00000 -0.00007 0.00005 -0.00002 2.63615 R25 2.63919 -0.00001 0.00027 -0.00017 0.00010 2.63929 R26 2.06156 -0.00001 0.00007 -0.00005 0.00002 2.06159 R27 2.06542 0.00001 -0.00010 0.00008 -0.00002 2.06540 R28 2.06389 0.00001 -0.00005 0.00005 -0.00001 2.06388 R29 2.61717 0.00003 -0.00011 0.00010 -0.00001 2.61716 R30 2.62873 -0.00000 -0.00012 0.00006 -0.00006 2.62866 R31 2.04995 -0.00000 -0.00003 0.00002 -0.00001 2.04994 R32 2.60154 0.00000 -0.00006 0.00004 -0.00002 2.60152 R33 2.76657 -0.00002 0.00006 -0.00008 -0.00002 2.76655 R34 2.62195 -0.00003 0.00011 -0.00011 0.00001 2.62196 R35 2.04612 -0.00000 0.00003 -0.00002 0.00000 2.04613 R36 2.62036 0.00001 0.00013 -0.00007 0.00006 2.62043 R37 2.04786 -0.00000 0.00005 -0.00004 0.00001 2.04787 R38 2.04359 0.00000 -0.00008 0.00005 -0.00003 2.04356 R39 2.04230 -0.00000 -0.00000 -0.00002 -0.00002 2.04228 R40 2.65394 -0.00000 0.00012 -0.00007 0.00005 2.65399 R41 2.65307 -0.00004 0.00027 -0.00023 0.00004 2.65311 R42 2.04276 0.00000 -0.00004 0.00001 -0.00002 2.04273 R43 2.61427 0.00003 -0.00006 0.00008 0.00002 2.61429 R44 2.05148 0.00000 -0.00010 0.00005 -0.00005 2.05144 R45 2.61655 0.00003 -0.00014 0.00013 -0.00001 2.61653 R46 2.04938 0.00001 -0.00007 0.00007 -0.00000 2.04938 R47 2.65461 -0.00002 0.00016 -0.00013 0.00003 2.65464 R48 2.05000 -0.00001 -0.00002 -0.00001 -0.00003 2.04997 R49 2.65227 -0.00000 0.00010 -0.00006 0.00004 2.65231 R50 2.05030 -0.00001 0.00002 -0.00004 -0.00002 2.05027 R51 2.69025 0.00001 -0.00021 0.00015 -0.00006 2.69018 A1 1.55756 -0.00000 -0.00001 -0.00003 -0.00003 1.55753 A2 1.86465 0.00001 0.00015 -0.00011 0.00004 1.86469 A3 2.09108 -0.00000 -0.00013 -0.00000 -0.00013 2.09095 A4 1.91191 -0.00000 -0.00003 0.00002 -0.00001 1.91191 A5 2.26760 0.00000 0.00006 -0.00001 0.00005 2.26764 A6 1.95133 -0.00000 0.00004 -0.00003 0.00000 1.95133 A7 1.77992 0.00001 0.00007 -0.00010 -0.00003 1.77989 A8 1.78519 -0.00001 0.00010 -0.00015 -0.00005 1.78514 A9 1.86446 -0.00004 -0.00002 -0.00012 -0.00013 1.86433 A10 1.89831 0.00004 -0.00011 0.00006 -0.00006 1.89826 A11 1.93337 0.00001 0.00009 -0.00010 -0.00002 1.93336 A12 1.92272 0.00001 -0.00014 0.00014 -0.00000 1.92272 A13 1.91453 0.00004 -0.00006 0.00013 0.00007 1.91460 A14 1.92937 -0.00006 0.00023 -0.00010 0.00013 1.92950 A15 1.93796 -0.00003 0.00019 -0.00020 -0.00001 1.93795 A16 1.95750 -0.00000 0.00000 -0.00006 -0.00005 1.95745 A17 1.84942 0.00002 -0.00024 0.00024 -0.00000 1.84942 A18 1.92929 0.00002 -0.00021 0.00016 -0.00005 1.92924 A19 1.90754 -0.00001 0.00019 -0.00011 0.00008 1.90762 A20 1.87896 -0.00001 0.00007 -0.00003 0.00004 1.87900 A21 1.93273 0.00001 -0.00010 0.00005 -0.00004 1.93269 A22 1.90027 -0.00001 -0.00020 0.00010 -0.00010 1.90017 A23 1.87590 -0.00000 0.00030 -0.00020 0.00010 1.87600 A24 1.89672 0.00002 -0.00042 0.00030 -0.00012 1.89661 A25 1.95751 -0.00003 0.00048 -0.00032 0.00016 1.95767 A26 1.89976 0.00001 -0.00009 0.00007 -0.00001 1.89975 A27 2.14079 -0.00001 0.00003 0.00004 0.00007 2.14086 A28 2.11271 0.00001 0.00005 -0.00007 -0.00002 2.11269 A29 2.02965 -0.00000 -0.00008 0.00003 -0.00005 2.02960 A30 1.92538 0.00001 0.00004 0.00002 0.00006 1.92544 A31 1.93260 -0.00000 0.00009 -0.00005 0.00003 1.93264 A32 1.92732 -0.00000 -0.00014 0.00007 -0.00006 1.92726 A33 1.89522 -0.00001 0.00007 -0.00006 0.00001 1.89523 A34 1.89195 -0.00000 -0.00004 0.00001 -0.00003 1.89192 A35 1.89033 -0.00000 -0.00001 0.00000 -0.00001 1.89032 A36 1.98680 -0.00000 -0.00010 0.00007 -0.00003 1.98677 A37 2.11207 -0.00005 0.00013 -0.00017 -0.00004 2.11204 A38 2.18430 0.00005 -0.00003 0.00009 0.00007 2.18437 A39 2.07738 0.00000 -0.00007 0.00006 -0.00001 2.07737 A40 2.04527 -0.00001 -0.00006 -0.00001 -0.00007 2.04519 A41 2.16047 0.00000 0.00014 -0.00005 0.00009 2.16055 A42 2.13349 -0.00000 -0.00002 0.00000 -0.00002 2.13347 A43 2.05638 0.00002 -0.00007 0.00009 0.00002 2.05640 A44 2.09330 -0.00001 0.00008 -0.00009 -0.00001 2.09329 A45 2.00107 -0.00001 -0.00000 -0.00003 -0.00003 2.00104 A46 2.08150 -0.00001 0.00024 -0.00018 0.00006 2.08156 A47 2.20062 0.00002 -0.00024 0.00020 -0.00003 2.20058 A48 2.04559 -0.00001 -0.00003 -0.00000 -0.00003 2.04555 A49 2.11309 -0.00000 0.00008 -0.00003 0.00004 2.11313 A50 2.12451 0.00001 -0.00004 0.00004 -0.00001 2.12450 A51 2.06655 0.00001 0.00004 0.00000 0.00004 2.06659 A52 2.12232 -0.00000 0.00003 -0.00002 0.00001 2.12233 A53 2.09432 -0.00000 -0.00007 0.00002 -0.00005 2.09426 A54 1.93159 0.00000 -0.00008 0.00010 0.00001 1.93160 A55 2.13615 0.00001 -0.00019 0.00010 -0.00009 2.13606 A56 2.21541 -0.00001 0.00026 -0.00019 0.00007 2.21548 A57 1.92798 0.00002 0.00008 0.00002 0.00009 1.92808 A58 2.10454 -0.00001 -0.00012 -0.00003 -0.00015 2.10439 A59 2.25062 -0.00000 0.00004 0.00001 0.00005 2.25067 A60 2.06820 0.00001 0.00005 -0.00001 0.00005 2.06825 A61 2.08436 -0.00001 -0.00001 -0.00001 -0.00002 2.08434 A62 2.13062 0.00000 -0.00005 0.00002 -0.00002 2.13060 A63 2.12161 0.00002 -0.00026 0.00024 -0.00002 2.12160 A64 2.09165 -0.00001 0.00015 -0.00013 0.00002 2.09166 A65 2.06993 -0.00001 0.00011 -0.00011 0.00000 2.06993 A66 2.01591 -0.00000 -0.00007 0.00014 0.00007 2.01598 A67 2.11532 0.00000 -0.00004 -0.00002 -0.00006 2.11526 A68 2.15192 -0.00000 0.00011 -0.00012 -0.00001 2.15191 A69 2.11163 0.00000 -0.00005 0.00004 -0.00000 2.11162 A70 2.09730 -0.00000 0.00010 -0.00004 0.00006 2.09736 A71 2.07425 -0.00000 -0.00005 -0.00000 -0.00005 2.07420 A72 2.11086 0.00001 -0.00000 0.00004 0.00004 2.11090 A73 2.07289 -0.00001 0.00013 -0.00009 0.00004 2.07293 A74 2.09943 -0.00001 -0.00012 0.00005 -0.00008 2.09935 A75 2.09276 0.00001 -0.00016 0.00012 -0.00004 2.09272 A76 2.10043 -0.00000 -0.00006 0.00003 -0.00003 2.10040 A77 2.09000 -0.00000 0.00022 -0.00015 0.00007 2.09007 A78 2.09323 -0.00000 -0.00019 0.00012 -0.00007 2.09316 A79 2.10074 0.00000 0.00002 0.00001 0.00002 2.10077 A80 2.08921 -0.00000 0.00017 -0.00012 0.00005 2.08925 A81 2.08796 -0.00001 0.00029 -0.00021 0.00008 2.08804 A82 2.09701 0.00001 -0.00017 0.00012 -0.00005 2.09696 A83 2.09822 -0.00001 -0.00013 0.00009 -0.00003 2.09819 A84 3.14225 -0.00004 0.00046 -0.00042 0.00004 3.14229 A85 3.14215 -0.00001 0.00018 -0.00058 -0.00041 3.14174 D1 0.00781 0.00000 0.00026 -0.00031 -0.00004 0.00777 D2 -3.12928 0.00000 -0.00011 0.00026 0.00014 -3.12914 D3 -0.00671 -0.00000 -0.00015 0.00029 0.00015 -0.00657 D4 -3.13910 0.00000 0.00079 0.00010 0.00089 -3.13820 D5 -2.87910 0.00003 0.00046 0.00039 0.00085 -2.87825 D6 -0.80414 0.00004 0.00023 0.00052 0.00074 -0.80339 D7 1.31972 -0.00001 0.00050 0.00036 0.00085 1.32058 D8 3.00450 -0.00001 -0.00042 -0.00025 -0.00067 3.00383 D9 0.01636 -0.00001 0.00017 -0.00030 -0.00013 0.01622 D10 -1.03570 -0.00003 -0.00092 0.00007 -0.00085 -1.03655 D11 1.04867 0.00001 -0.00162 0.00054 -0.00108 1.04759 D12 3.10383 0.00001 -0.00166 0.00056 -0.00109 3.10274 D13 1.91695 -0.00002 -0.00166 0.00013 -0.00152 1.91543 D14 -2.28187 0.00001 -0.00235 0.00060 -0.00175 -2.28362 D15 -0.22671 0.00001 -0.00239 0.00063 -0.00176 -0.22847 D16 -0.02315 0.00001 -0.00025 0.00037 0.00011 -0.02304 D17 3.12774 0.00001 0.00070 -0.00020 0.00050 3.12824 D18 -2.99094 0.00001 0.00043 0.00031 0.00074 -2.99020 D19 0.15996 0.00001 0.00138 -0.00025 0.00113 0.16109 D20 -0.00651 -0.00000 -0.00030 0.00023 -0.00007 -0.00658 D21 3.13036 -0.00000 0.00010 -0.00036 -0.00027 3.13009 D22 0.00117 0.00000 0.00019 0.00000 0.00019 0.00136 D23 3.14016 0.00000 0.00010 -0.00016 -0.00006 3.14010 D24 -0.00494 0.00001 -0.00003 0.00015 0.00012 -0.00482 D25 3.12801 0.00000 -0.00007 0.00014 0.00007 3.12808 D26 0.01852 -0.00000 0.00022 -0.00026 -0.00004 0.01848 D27 -3.13290 -0.00000 -0.00079 0.00034 -0.00045 -3.13335 D28 -0.00826 -0.00000 -0.00011 0.00006 -0.00005 -0.00831 D29 -3.14101 0.00000 -0.00008 0.00007 -0.00000 -3.14101 D30 -0.94689 -0.00000 -0.00008 0.00023 0.00016 -0.94674 D31 1.22131 0.00001 -0.00020 0.00025 0.00005 1.22136 D32 -3.01633 0.00001 -0.00026 0.00033 0.00007 -3.01626 D33 -3.00593 -0.00003 0.00014 0.00016 0.00030 -3.00563 D34 -0.83773 -0.00002 0.00001 0.00018 0.00020 -0.83753 D35 1.20782 -0.00002 -0.00004 0.00026 0.00022 1.20804 D36 1.14961 0.00001 -0.00002 0.00012 0.00010 1.14970 D37 -2.96538 0.00002 -0.00014 0.00013 -0.00001 -2.96539 D38 -0.91983 0.00002 -0.00020 0.00021 0.00001 -0.91982 D39 1.28343 0.00002 0.00017 0.00029 0.00046 1.28388 D40 -0.80307 0.00000 0.00073 -0.00005 0.00068 -0.80240 D41 -2.90422 -0.00000 0.00081 -0.00015 0.00067 -2.90355 D42 -2.96171 -0.00000 0.00000 0.00026 0.00026 -2.96145 D43 1.23498 -0.00001 0.00056 -0.00008 0.00048 1.23546 D44 -0.86617 -0.00002 0.00065 -0.00018 0.00047 -0.86570 D45 -0.84287 0.00002 -0.00001 0.00045 0.00043 -0.84244 D46 -2.92937 0.00001 0.00055 0.00010 0.00065 -2.92872 D47 1.25267 0.00001 0.00063 0.00001 0.00064 1.25331 D48 -3.05311 0.00002 -0.00015 0.00057 0.00042 -3.05269 D49 0.07934 0.00000 0.00019 0.00015 0.00034 0.07967 D50 1.17608 0.00003 -0.00014 0.00069 0.00055 1.17662 D51 -1.97466 0.00001 0.00019 0.00028 0.00047 -1.97419 D52 -0.94760 0.00003 -0.00008 0.00050 0.00042 -0.94718 D53 2.18485 0.00001 0.00026 0.00008 0.00034 2.18519 D54 1.11630 -0.00000 0.00005 -0.00007 -0.00002 1.11628 D55 -0.98220 -0.00000 -0.00012 0.00003 -0.00009 -0.98230 D56 -3.07586 0.00000 -0.00007 0.00001 -0.00006 -3.07592 D57 -1.06783 0.00000 0.00005 0.00004 0.00009 -1.06775 D58 3.11685 0.00000 -0.00011 0.00013 0.00002 3.11686 D59 1.02319 0.00000 -0.00006 0.00011 0.00005 1.02324 D60 -3.13285 0.00000 -0.00002 0.00004 0.00002 -3.13283 D61 1.05183 0.00000 -0.00019 0.00013 -0.00006 1.05178 D62 -1.04183 0.00001 -0.00014 0.00011 -0.00002 -1.04185 D63 1.77760 0.00002 -0.00053 0.00036 -0.00017 1.77742 D64 -1.35896 0.00002 -0.00096 0.00099 0.00003 -1.35892 D65 -2.33258 0.00000 -0.00044 0.00018 -0.00026 -2.33283 D66 0.81405 0.00000 -0.00086 0.00081 -0.00005 0.81400 D67 -0.25020 -0.00000 -0.00029 0.00012 -0.00017 -0.25036 D68 2.89643 0.00000 -0.00071 0.00076 0.00004 2.89647 D69 0.00076 0.00001 0.00070 -0.00041 0.00029 0.00105 D70 3.12929 -0.00001 0.00058 -0.00043 0.00014 3.12944 D71 -3.13209 0.00002 0.00038 -0.00001 0.00037 -3.13172 D72 -0.00356 0.00001 0.00026 -0.00004 0.00022 -0.00334 D73 -3.13211 0.00001 -0.00058 0.00051 -0.00007 -3.13219 D74 0.01567 0.00001 -0.00063 0.00053 -0.00010 0.01557 D75 0.00089 -0.00001 -0.00027 0.00012 -0.00015 0.00075 D76 -3.13451 -0.00000 -0.00031 0.00014 -0.00017 -3.13468 D77 3.13274 -0.00002 -0.00015 -0.00011 -0.00026 3.13248 D78 -0.00675 -0.00001 -0.00009 -0.00006 -0.00015 -0.00690 D79 0.00398 -0.00000 -0.00002 -0.00009 -0.00011 0.00387 D80 -3.13550 0.00000 0.00003 -0.00004 -0.00001 -3.13551 D81 0.00113 0.00000 0.00005 -0.00008 -0.00003 0.00110 D82 -3.14045 0.00000 0.00020 -0.00013 0.00007 -3.14038 D83 3.13640 -0.00000 0.00010 -0.00010 0.00000 3.13640 D84 -0.00518 -0.00000 0.00025 -0.00014 0.00010 -0.00507 D85 0.00473 -0.00000 0.00001 -0.00023 -0.00022 0.00450 D86 3.13612 -0.00000 -0.00103 -0.00002 -0.00105 3.13507 D87 -3.13406 0.00000 0.00011 -0.00006 0.00005 -3.13400 D88 -0.00266 -0.00000 -0.00093 0.00015 -0.00078 -0.00344 D89 -3.12386 -0.00002 -0.00633 -0.00027 -0.00660 -3.13047 D90 0.01738 -0.00002 -0.00631 -0.00027 -0.00657 0.01080 D91 0.01480 -0.00002 -0.00643 -0.00046 -0.00689 0.00791 D92 -3.12714 -0.00002 -0.00641 -0.00045 -0.00686 -3.13400 D93 3.14108 0.00000 -0.00009 0.00003 -0.00005 3.14103 D94 -0.00173 -0.00000 -0.00021 0.00013 -0.00008 -0.00181 D95 -0.00264 -0.00000 -0.00014 -0.00002 -0.00016 -0.00280 D96 3.13774 -0.00001 -0.00027 0.00008 -0.00018 3.13755 D97 3.13967 0.00000 0.00007 0.00005 0.00012 3.13979 D98 -0.00070 0.00000 0.00020 -0.00005 0.00015 -0.00055 D99 -0.00194 0.00000 -0.00008 0.00010 0.00002 -0.00192 D100 3.14088 0.00000 0.00005 -0.00001 0.00004 3.14093 D101 3.14103 -0.00000 -0.00032 -0.00003 -0.00035 3.14068 D102 0.00095 -0.00000 -0.00094 -0.00001 -0.00095 -0.00000 D103 -0.00021 -0.00000 -0.00035 -0.00004 -0.00038 -0.00060 D104 -3.14029 -0.00000 -0.00096 -0.00002 -0.00098 -3.14128 D105 -3.14060 0.00000 0.00029 0.00002 0.00031 -3.14029 D106 0.00153 0.00000 0.00017 0.00005 0.00022 0.00175 D107 0.00065 0.00000 0.00032 0.00002 0.00034 0.00099 D108 -3.14040 0.00000 0.00020 0.00005 0.00025 -3.14015 D109 -0.00039 0.00000 0.00014 0.00001 0.00015 -0.00024 D110 -3.14101 -0.00000 -0.00012 0.00002 -0.00010 -3.14111 D111 3.13971 0.00000 0.00075 -0.00000 0.00075 3.14045 D112 -0.00091 0.00000 0.00048 0.00001 0.00049 -0.00042 D113 -0.00047 -0.00000 -0.00008 0.00001 -0.00007 -0.00054 D114 3.14125 -0.00000 -0.00013 0.00001 -0.00012 3.14112 D115 3.14057 0.00000 0.00004 -0.00002 0.00002 3.14060 D116 -0.00089 -0.00000 -0.00001 -0.00002 -0.00003 -0.00092 D117 0.00057 0.00000 0.00010 0.00002 0.00013 0.00070 D118 -3.14060 0.00000 -0.00000 0.00001 0.00001 -3.14059 D119 3.14120 0.00000 0.00036 0.00002 0.00038 3.14158 D120 0.00003 0.00000 0.00026 0.00001 0.00026 0.00029 D121 -0.00014 -0.00000 -0.00013 -0.00004 -0.00017 -0.00031 D122 3.14103 -0.00000 -0.00003 -0.00003 -0.00005 3.14097 D123 3.14132 -0.00000 -0.00008 -0.00003 -0.00011 3.14121 D124 -0.00070 -0.00000 0.00002 -0.00002 0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000062 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.026044 0.000006 NO RMS Displacement 0.003845 0.000004 NO Predicted change in Energy=-3.763483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758734 -1.449479 2.593487 2 9 0 -3.562214 -1.034994 1.723012 3 9 0 -6.946882 -0.999265 -1.519698 4 8 0 -0.807946 0.396077 -1.197452 5 7 0 -2.255272 1.998349 0.864070 6 7 0 1.600275 -1.024462 0.198739 7 7 0 -2.033184 2.789941 -0.220468 8 7 0 -3.938549 3.409943 0.845617 9 7 0 8.791682 0.588178 -1.736525 10 6 0 -1.523351 -0.145175 -0.107467 11 6 0 -0.842353 -1.500522 0.250492 12 6 0 -1.425162 0.832255 1.086366 13 6 0 -2.985785 -0.386788 -0.484733 14 6 0 -0.756986 -2.409557 -0.970767 15 6 0 0.516239 -1.307971 0.859758 16 6 0 -3.939535 -0.819037 0.436963 17 6 0 -3.438590 -0.170863 -1.788185 18 6 0 2.689025 -0.894252 1.032961 19 6 0 -5.271852 -1.031746 0.124326 20 6 0 -4.764975 -0.372079 -2.155850 21 6 0 -3.397569 2.373704 1.469191 22 6 0 2.415708 -1.088025 2.368235 23 6 0 -5.660266 -0.800441 -1.187441 24 6 0 3.997405 -0.576995 0.457831 25 6 0 -3.071837 3.616330 -0.175910 26 6 0 5.141565 -0.446381 1.261733 27 6 0 4.126042 -0.396798 -0.928565 28 6 0 6.372464 -0.147328 0.705568 29 6 0 5.352693 -0.097681 -1.496898 30 6 0 6.489110 0.029763 -0.683111 31 6 0 7.753449 0.336412 -1.261043 32 1 0 -1.482512 -1.969052 1.006755 33 1 0 -0.384832 1.153354 1.191295 34 1 0 -1.748321 0.373358 2.021597 35 1 0 -0.115581 -1.962560 -1.731657 36 1 0 -1.747985 -2.572118 -1.402115 37 1 0 -0.339481 -3.380319 -0.694860 38 1 0 -1.065808 1.332699 -1.267009 39 1 0 -2.716167 0.159403 -2.526957 40 1 0 -5.976531 -1.362661 0.876855 41 1 0 -5.104914 -0.202373 -3.170747 42 1 0 -3.778426 1.873458 2.349044 43 1 0 3.089162 -1.047332 3.212499 44 1 0 -3.195468 4.400299 -0.909804 45 1 0 5.071310 -0.580710 2.336669 46 1 0 3.244069 -0.495680 -1.551823 47 1 0 7.249575 -0.049276 1.336320 48 1 0 5.441425 0.039214 -2.569521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.427202 0.000000 3 F 8.746285 4.687475 0.000000 4 O 4.497975 4.261815 6.303758 0.000000 5 N 4.895164 3.412778 6.056340 2.985281 0.000000 6 N 2.573644 5.382825 8.718231 3.125189 4.944218 7 N 5.803949 4.554688 6.339599 2.861170 1.360942 8 N 6.980938 4.546308 5.838313 4.801895 2.196898 9 N 9.350363 12.931428 15.819904 9.616670 11.436208 10 C 3.768855 2.880866 5.669088 1.411675 2.464607 11 C 2.838259 3.127727 6.375743 2.386381 3.822946 12 C 3.499589 2.908424 6.374592 2.405625 1.448542 13 C 4.962477 2.372041 4.139634 2.421535 2.835806 14 C 3.990371 4.124944 6.372210 2.815238 5.004111 15 C 1.756315 4.177739 7.839342 2.981502 4.314284 16 C 5.207858 1.357546 3.592373 3.735594 3.310110 17 C 6.200922 3.618080 3.614754 2.755118 3.624939 18 C 2.543529 6.290784 9.968841 4.343788 5.730771 19 C 6.529872 2.340656 2.347253 4.869521 4.339177 20 C 7.363990 4.114810 2.357705 4.143268 4.586661 21 C 5.758092 3.422098 5.736549 4.210480 1.346071 22 C 1.710833 6.012876 10.138146 5.030768 5.797092 23 C 7.477983 3.595494 1.343617 4.997676 4.861678 24 C 3.976335 7.678429 11.129526 5.174768 6.774466 25 C 6.928582 5.047889 6.174582 4.066790 2.089545 26 C 4.689240 8.735846 12.416625 6.492611 7.800515 27 C 4.985152 8.157661 11.105047 5.004517 7.047797 28 C 6.064140 10.026014 13.530801 7.448158 8.891956 29 C 6.297861 9.524806 12.332596 6.187643 8.237028 30 C 6.764721 10.390007 13.501284 7.324326 9.095786 31 C 8.183693 11.782596 14.763152 8.561839 10.365936 32 H 2.794792 2.389696 6.097769 3.302636 4.044477 33 H 3.169957 3.894528 7.419148 2.541379 2.078374 34 H 3.152002 2.315776 6.438160 3.353669 2.058510 35 H 4.442358 4.967332 6.902140 2.515534 5.196622 36 H 4.848587 3.926906 5.432883 3.120215 5.126608 37 H 3.968305 4.661830 7.071600 3.838389 5.918665 38 H 5.096361 4.558315 6.331582 0.973957 2.529706 39 H 6.393934 4.494955 4.500671 2.337714 3.884999 40 H 6.951127 2.579200 2.610958 5.840392 5.014411 41 H 8.316492 5.198274 2.598817 4.766128 5.407716 42 H 5.629164 2.982911 5.767046 4.856340 2.130902 43 H 2.444543 6.816122 11.095863 6.059583 6.584395 44 H 7.882174 6.050507 6.603057 4.670846 3.130489 45 H 4.406702 8.667219 12.628685 6.928908 7.905624 46 H 4.926481 7.572377 10.203436 4.164088 6.503804 47 H 6.758109 10.863514 14.512019 8.458249 9.734367 48 H 7.127443 10.032212 12.476006 6.408164 8.652566 6 7 8 9 10 6 N 0.000000 7 N 5.284640 0.000000 8 N 7.124673 2.269660 0.000000 9 N 7.619855 11.150063 13.292426 0.000000 10 C 3.259439 2.981209 4.402319 10.468598 0.000000 11 C 2.489125 4.477495 5.835518 10.056119 1.558479 12 C 3.659036 2.431057 3.608261 10.602461 1.546042 13 C 4.680353 3.326995 4.134338 11.883866 1.529516 14 C 2.973704 5.406146 6.876639 10.037423 2.541658 15 C 1.300944 4.945637 6.488763 8.878007 2.539202 16 C 5.548733 4.134140 4.248679 12.991850 2.566795 17 C 5.483307 3.633079 4.473147 12.253912 2.548257 18 C 1.377773 6.119119 7.904804 6.863678 4.427844 19 C 6.872533 5.021270 4.693246 14.278302 3.858885 20 C 6.818071 4.605080 4.898518 13.597090 3.841287 21 C 6.175760 2.211278 1.324876 12.729594 3.513302 22 C 2.318553 6.444583 7.932633 7.766064 4.747026 23 C 7.395075 5.194382 4.982466 14.528887 4.325481 24 C 2.452262 6.940054 8.889624 5.399807 5.566397 25 C 6.595902 1.328045 1.355472 12.342945 4.068342 26 C 3.742308 8.009227 9.873847 4.835620 6.810766 27 C 2.836244 6.970852 9.092669 4.836442 5.714295 28 C 4.878527 8.952095 10.908289 3.515310 7.937564 29 C 4.220752 8.032360 10.203822 3.514892 7.015180 30 C 5.078362 8.970068 11.067913 2.592941 8.035018 31 C 6.468732 10.143016 12.271407 1.169357 9.360646 32 H 3.323961 4.945436 5.915376 10.937279 2.137682 33 H 3.109453 2.718190 4.223812 9.648832 2.160830 34 H 4.060763 3.308758 3.924395 11.192018 2.202816 35 H 2.747839 5.342954 7.079633 9.265291 2.814729 36 H 4.021047 5.498118 6.755436 11.008354 2.759823 37 H 3.179817 6.416057 7.837986 10.010603 3.494673 38 H 3.848717 2.038288 4.126835 9.896710 1.933390 39 H 5.240479 3.564561 4.840918 11.542929 2.714685 40 H 7.614604 5.830798 5.189614 15.124008 4.720378 41 H 7.549094 5.205153 5.526338 13.992760 4.713231 42 H 6.477049 3.238549 2.155624 13.279737 3.898036 43 H 3.361556 7.262806 8.652060 7.725702 5.754245 44 H 7.325029 2.102223 2.148134 12.605852 4.909283 45 H 4.100701 8.268862 9.966248 5.639005 7.046492 46 H 2.458890 6.357453 8.520071 5.655517 4.993727 47 H 5.844627 9.831294 11.720968 3.496687 8.891453 48 H 4.852742 8.303874 10.536076 3.495634 7.389440 11 12 13 14 15 11 C 0.000000 12 C 2.545624 0.000000 13 C 2.524928 2.527837 0.000000 14 C 1.524829 3.897127 3.048831 0.000000 15 C 1.501351 2.898441 3.862694 2.487049 0.000000 16 C 3.176748 3.077428 1.394991 3.826234 4.502414 17 C 3.558742 3.650093 1.396654 3.587607 4.893392 18 C 3.667486 4.462086 5.896133 4.264513 2.218595 19 C 4.456022 4.381443 2.452147 4.845782 5.841161 20 C 4.738230 4.807986 2.440976 4.649700 6.153129 21 C 4.798331 2.532392 3.407007 5.983783 5.407775 22 C 3.907679 4.481400 6.148764 4.791803 2.435542 23 C 5.076421 5.076613 2.796025 5.165109 6.526701 24 C 4.931445 5.637843 7.049081 5.291825 3.579718 25 C 5.597731 3.472168 4.015934 6.503971 6.180261 26 C 6.159634 6.692351 8.313093 6.605378 4.722029 27 C 5.224302 6.032113 7.125670 5.281756 4.130256 28 C 7.354714 7.868136 9.436683 7.665301 5.972121 29 C 6.587862 7.312821 8.404658 6.553607 5.514518 30 C 7.547433 8.149279 9.486122 7.651075 6.312303 31 C 8.918906 9.486996 10.791516 8.947185 7.718743 32 H 1.096019 2.803025 2.643468 2.151981 2.110365 33 H 2.852630 1.093802 3.456308 4.184178 2.641963 34 H 2.732950 1.090722 2.896692 4.204949 3.050404 35 H 2.161155 4.179383 3.503705 1.090945 2.746473 36 H 2.167855 4.229244 2.673838 1.092962 3.441053 37 H 2.163379 4.700771 4.001039 1.092160 2.728318 38 H 3.221783 2.432685 2.693493 3.766645 3.741544 39 H 3.739085 3.895578 2.131126 3.586039 4.906269 40 H 5.174081 5.057322 3.427945 5.635010 6.493023 41 H 5.617783 5.721367 3.426279 5.349397 7.004618 42 H 4.940464 2.866411 3.710428 6.204390 5.548298 43 H 4.943246 5.332205 7.142186 5.843648 3.496177 44 H 6.457796 4.455291 4.810494 7.233536 7.035088 45 H 6.337949 6.764900 8.539010 6.946427 4.843433 46 H 4.577870 5.524959 6.321520 4.473141 3.730495 47 H 8.292432 8.722994 10.401574 8.660173 6.866530 48 H 7.057558 7.819491 8.691703 6.853671 6.150798 16 17 18 19 20 16 C 0.000000 17 C 2.371151 0.000000 18 C 6.655725 6.784528 0.000000 19 C 1.384939 2.785618 8.013744 0.000000 20 C 2.757499 1.391029 8.124241 2.427198 0.000000 21 C 3.398943 4.133642 6.922171 4.113233 4.748689 22 C 6.647652 7.238081 1.376665 8.008550 8.517167 23 C 2.366421 2.386023 8.640003 1.387480 1.386671 24 C 7.940656 7.778402 1.463996 9.286396 9.146180 25 C 4.560810 4.132404 7.415810 5.151195 4.763852 26 C 9.126088 9.110267 2.503573 10.491692 10.479738 27 C 8.191244 7.616670 2.481947 9.477983 8.975356 28 C 10.337343 10.123050 3.772639 11.692311 11.501337 29 C 9.518701 8.796412 3.758967 10.788040 10.142816 30 C 10.522911 9.991030 4.270756 11.836342 11.357150 31 C 11.871990 11.215924 5.694329 13.170026 12.570345 32 H 2.772031 3.856347 4.307854 4.002040 4.829798 33 H 4.134641 4.467246 3.696804 5.458576 5.719788 34 H 2.955383 4.203287 4.719562 4.241371 5.206432 35 H 4.542375 3.775680 4.080467 5.558616 4.932183 36 H 3.355352 2.961962 5.332156 4.137682 3.809267 37 H 4.560874 4.593522 4.282259 5.524052 5.546981 38 H 3.973889 2.856994 4.934364 5.021675 4.168949 39 H 3.352431 1.084784 6.557386 3.870358 2.148908 40 H 2.153691 3.868328 8.679610 1.082763 3.412685 41 H 3.841087 2.165434 8.882305 3.401946 1.083686 42 H 3.306288 4.627245 7.156830 3.952202 5.129306 43 H 7.560310 8.269618 2.221245 8.913114 9.537431 44 H 5.441404 4.661135 8.150697 5.906598 5.176057 45 H 9.212003 9.465770 2.733724 10.586732 10.815672 46 H 7.460830 6.694722 2.673582 8.695847 8.032739 47 H 11.251557 11.136165 4.648077 12.618253 12.515944 48 H 9.888273 8.916798 4.628708 11.098562 10.223056 21 22 23 24 25 21 C 0.000000 22 C 6.825397 0.000000 23 C 4.717275 8.828754 0.000000 24 C 8.025902 2.532303 9.799360 0.000000 25 C 2.087242 7.662687 5.218335 8.243772 0.000000 26 C 8.995150 3.011038 11.081668 1.404429 9.275365 27 C 8.368372 3.777821 9.798050 1.403963 8.275334 28 C 10.118906 4.393778 12.198222 2.426292 10.204751 29 C 9.564126 4.954383 11.039697 2.426420 9.301160 30 C 10.386187 5.210832 12.188147 2.806867 10.224110 31 C 11.659757 6.610005 13.462006 4.230450 11.363194 32 H 4.768733 4.222080 4.861458 5.680548 5.926309 33 H 3.262371 3.775181 6.107856 4.768236 3.893005 34 H 2.650765 4.426616 5.194136 6.030082 4.134924 35 H 6.310313 4.897076 5.691241 4.861101 6.502600 36 H 5.952031 5.809855 4.300101 6.359985 6.446165 37 H 6.866134 4.714683 5.933731 5.291115 7.529155 38 H 3.742672 5.585326 5.066129 5.679624 3.229491 39 H 4.619160 7.201051 3.373918 7.383988 4.195744 40 H 4.578463 8.528148 2.162738 10.013603 5.859685 41 H 5.574964 9.382135 2.144669 9.806076 5.261648 42 H 1.081405 6.865716 4.816408 8.369286 3.148374 43 H 7.537923 1.080730 9.796577 2.938421 8.437355 44 H 3.131701 8.506030 5.761944 8.853321 1.080969 45 H 9.011270 2.703809 11.297538 2.164098 9.499423 46 H 7.840360 4.050175 8.916997 2.147752 7.661098 47 H 10.920172 5.050754 13.175644 3.409815 11.056900 48 H 9.994441 5.899751 11.218855 3.410244 9.539432 26 27 28 29 30 26 C 0.000000 27 C 2.414777 0.000000 28 C 1.383425 2.789092 0.000000 29 C 2.788585 1.384610 2.427602 0.000000 30 C 2.413505 2.413771 1.404776 1.403544 0.000000 31 C 3.714714 3.715672 2.451262 2.451060 1.423584 32 H 6.801613 6.137860 8.069079 7.516005 8.390332 33 H 5.753709 5.219652 6.898460 6.458379 7.212970 34 H 6.979963 6.618514 8.243190 7.938896 8.676910 35 H 6.236727 4.592161 7.164486 5.782293 6.977876 36 H 7.686400 6.281756 8.732904 7.520070 8.668131 37 H 6.517524 5.375585 7.580477 6.619654 7.632723 38 H 6.934778 5.482793 7.836417 6.579969 7.688652 39 H 8.744432 7.048407 9.651244 8.138404 9.389020 40 H 11.162426 10.307978 12.409836 11.644148 12.639800 41 H 11.166769 9.501354 12.114415 10.591235 11.860169 42 H 9.280632 8.853101 10.479750 10.102177 10.863493 43 H 2.894649 4.318186 4.227858 5.310728 5.281625 44 H 9.884938 8.753114 10.716141 9.677167 10.627513 45 H 1.085573 3.404278 2.131036 3.874110 3.391446 46 H 3.393968 1.084484 3.873502 2.146559 3.400154 47 H 2.146383 3.873878 1.084797 3.409930 2.159318 48 H 3.873528 2.147807 3.409961 1.084958 2.157840 31 32 33 34 35 31 C 0.000000 32 H 9.785757 0.000000 33 H 8.538909 3.314872 0.000000 34 H 10.052896 2.566601 1.776766 0.000000 35 H 8.211479 3.060627 4.280779 4.712670 0.000000 36 H 9.937640 2.497362 4.739526 4.516373 1.773386 37 H 8.923574 2.488712 4.910584 4.842939 1.770627 38 H 8.875355 4.030534 2.557177 3.493006 3.460862 39 H 10.547356 4.305734 4.499829 4.655303 3.449387 40 H 13.998921 4.536605 6.139731 4.711895 6.443209 41 H 13.010563 5.804694 6.568454 6.209558 5.482944 42 H 12.181107 4.673098 3.657241 2.545359 6.692054 43 H 6.609305 5.158980 4.582239 5.180525 5.962609 44 H 11.684063 6.868482 4.780894 5.186868 7.116679 45 H 4.580231 6.829989 5.838523 6.893249 6.735327 46 H 4.594719 5.572945 4.838691 6.200686 3.670330 47 H 2.673750 8.946703 7.729910 9.033844 8.204795 48 H 2.673180 8.047595 7.023554 8.537122 5.965688 36 37 38 39 40 36 H 0.000000 37 H 1.771238 0.000000 38 H 3.966260 4.802859 0.000000 39 H 3.108673 4.640566 2.384906 0.000000 40 H 4.953493 6.190118 5.998026 4.953039 0.000000 41 H 4.473558 6.240089 4.721762 2.500292 4.299892 42 H 6.160928 6.978099 4.552642 5.276530 4.179889 43 H 6.856940 5.697884 6.557006 8.252237 9.367040 44 H 7.138079 8.291012 3.751428 4.564002 6.643656 45 H 8.027889 6.804751 7.369658 9.211266 11.171271 46 H 5.408753 4.679461 4.690323 6.074901 9.574424 47 H 9.737548 8.533188 8.822288 10.690391 13.299096 48 H 7.737539 6.973266 6.761193 8.158588 12.008850 41 42 43 44 45 41 H 0.000000 42 H 6.044562 0.000000 43 H 10.421260 7.512678 0.000000 44 H 5.471968 4.164715 9.282599 0.000000 45 H 11.577146 9.183731 2.216693 10.182812 0.000000 46 H 8.509551 8.375262 4.798655 8.114828 4.297257 47 H 13.151824 11.240076 4.671745 11.573362 2.455190 48 H 10.566225 10.609542 6.336046 9.816805 4.959031 46 47 48 46 H 0.000000 47 H 4.958299 0.000000 48 H 2.479959 4.304977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936111 0.0605804 0.0594418 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2178415754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000049 -0.000096 0.000105 Rot= 1.000000 -0.000134 -0.000005 0.000023 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1353 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2906 1152. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759398 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005390 -0.000024845 -0.000012264 2 9 0.000002495 0.000011303 -0.000019440 3 9 -0.000050743 -0.000003706 -0.000018983 4 8 -0.000038783 -0.000008408 -0.000024379 5 7 -0.000083294 0.000023594 0.000064788 6 7 0.000007075 0.000009777 0.000024065 7 7 -0.000042825 0.000023621 -0.000000548 8 7 0.000006906 0.000004774 0.000000915 9 7 -0.000014860 -0.000015944 0.000030937 10 6 0.000026931 -0.000037347 -0.000003980 11 6 0.000009822 0.000045827 0.000033550 12 6 0.000023368 -0.000012115 -0.000047137 13 6 0.000011284 -0.000001799 -0.000034506 14 6 0.000008634 0.000021605 0.000006282 15 6 0.000007444 0.000004757 -0.000041370 16 6 0.000044583 0.000005707 0.000040581 17 6 0.000035608 0.000011389 0.000056362 18 6 0.000025703 0.000012415 -0.000008573 19 6 -0.000056160 0.000000724 -0.000050636 20 6 -0.000029304 -0.000005049 -0.000007550 21 6 0.000084542 -0.000045919 -0.000022035 22 6 -0.000026659 -0.000006151 0.000004261 23 6 0.000075061 0.000010812 0.000038078 24 6 -0.000009743 -0.000007297 -0.000020436 25 6 0.000029813 0.000001644 -0.000023047 26 6 -0.000019389 0.000007010 -0.000030739 27 6 -0.000013928 -0.000016152 0.000069381 28 6 -0.000021581 -0.000004060 -0.000043623 29 6 0.000029367 0.000005090 0.000013754 30 6 0.000003085 -0.000012939 0.000045340 31 6 0.000040969 0.000042044 -0.000063263 32 1 0.000009131 -0.000021308 0.000002644 33 1 0.000001060 0.000006919 0.000023204 34 1 -0.000031228 -0.000032332 0.000001831 35 1 -0.000011543 -0.000003850 0.000005360 36 1 -0.000019048 0.000004057 -0.000016391 37 1 -0.000000651 -0.000013564 -0.000005645 38 1 0.000020670 0.000015850 0.000008197 39 1 -0.000003565 -0.000003542 -0.000009844 40 1 0.000009495 -0.000001626 -0.000002833 41 1 0.000002997 0.000007423 0.000007014 42 1 -0.000020904 -0.000005697 0.000012650 43 1 0.000001752 -0.000007871 -0.000003382 44 1 -0.000005804 0.000011283 0.000002334 45 1 -0.000007241 -0.000002364 0.000018769 46 1 -0.000015867 0.000002533 -0.000003110 47 1 0.000004319 -0.000000690 -0.000004741 48 1 0.000006399 0.000004422 0.000008156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084542 RMS 0.000025964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068610 RMS 0.000016431 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= -4.11D-07 DEPred=-3.76D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.45D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00111 0.00340 0.00458 0.00599 0.00733 Eigenvalues --- 0.00977 0.01078 0.01283 0.01525 0.01539 Eigenvalues --- 0.01726 0.01738 0.01801 0.01908 0.02023 Eigenvalues --- 0.02039 0.02060 0.02117 0.02126 0.02149 Eigenvalues --- 0.02170 0.02172 0.02181 0.02191 0.02208 Eigenvalues --- 0.02213 0.02233 0.02243 0.02258 0.02260 Eigenvalues --- 0.02271 0.02355 0.02449 0.02459 0.02550 Eigenvalues --- 0.02760 0.03015 0.03929 0.04898 0.05072 Eigenvalues --- 0.05426 0.05639 0.05688 0.05773 0.05992 Eigenvalues --- 0.06649 0.07478 0.08232 0.09284 0.13035 Eigenvalues --- 0.14883 0.15946 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16014 Eigenvalues --- 0.16016 0.16038 0.16171 0.16206 0.17000 Eigenvalues --- 0.17620 0.19103 0.19814 0.21958 0.22026 Eigenvalues --- 0.22512 0.22782 0.23160 0.23441 0.23816 Eigenvalues --- 0.24234 0.24529 0.24733 0.24886 0.25000 Eigenvalues --- 0.25012 0.25261 0.25540 0.26124 0.27319 Eigenvalues --- 0.27691 0.28549 0.29148 0.29830 0.30696 Eigenvalues --- 0.31168 0.32424 0.33184 0.33550 0.34275 Eigenvalues --- 0.34372 0.34524 0.34619 0.34915 0.35300 Eigenvalues --- 0.35345 0.35380 0.35406 0.35510 0.35600 Eigenvalues --- 0.35667 0.35853 0.35898 0.36056 0.36300 Eigenvalues --- 0.36964 0.39759 0.41419 0.42046 0.42235 Eigenvalues --- 0.43001 0.43333 0.44876 0.45131 0.46167 Eigenvalues --- 0.46723 0.46995 0.47055 0.47487 0.47686 Eigenvalues --- 0.48158 0.48263 0.48537 0.51120 0.52097 Eigenvalues --- 0.52950 0.53364 0.55025 0.56859 0.61024 Eigenvalues --- 0.62943 0.67906 1.22820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.91986345D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46403 0.31170 -1.10724 0.24965 0.02395 RFO-DIIS coefs: 0.01836 0.06921 -0.03659 0.00692 0.00000 Iteration 1 RMS(Cart)= 0.00282486 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000592 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 3.31896 -0.00001 0.00031 -0.00018 0.00012 3.31908 R2 3.23301 -0.00001 -0.00015 0.00007 -0.00007 3.23293 R3 2.56539 -0.00002 0.00005 -0.00004 0.00001 2.56540 R4 2.53907 0.00005 -0.00006 0.00008 0.00002 2.53909 R5 2.66768 0.00001 -0.00013 0.00009 -0.00004 2.66764 R6 1.84051 0.00001 -0.00000 0.00001 0.00001 1.84052 R7 2.57181 0.00003 -0.00003 0.00005 0.00002 2.57182 R8 2.73735 0.00003 -0.00003 0.00008 0.00005 2.73739 R9 2.54370 -0.00007 0.00016 -0.00014 0.00002 2.54372 R10 2.45843 -0.00001 0.00002 -0.00003 -0.00001 2.45841 R11 2.60361 -0.00001 0.00011 -0.00007 0.00004 2.60365 R12 2.50964 -0.00003 -0.00003 -0.00001 -0.00004 2.50960 R13 2.50365 0.00003 -0.00002 0.00002 -0.00000 2.50365 R14 2.56147 0.00000 0.00007 -0.00004 0.00003 2.56150 R15 2.20976 -0.00003 0.00006 -0.00005 0.00001 2.20977 R16 2.94510 -0.00002 0.00020 -0.00016 0.00004 2.94514 R17 2.92160 -0.00002 -0.00001 0.00002 0.00001 2.92161 R18 2.89037 -0.00005 -0.00008 0.00004 -0.00004 2.89033 R19 2.88151 -0.00001 -0.00003 0.00001 -0.00002 2.88149 R20 2.83714 -0.00002 -0.00003 -0.00002 -0.00005 2.83709 R21 2.07118 0.00001 -0.00015 0.00012 -0.00004 2.07114 R22 2.06699 0.00001 0.00000 0.00000 0.00001 2.06699 R23 2.06117 0.00002 -0.00004 0.00004 0.00000 2.06117 R24 2.63615 -0.00001 -0.00005 0.00003 -0.00002 2.63613 R25 2.63929 -0.00004 0.00015 -0.00013 0.00003 2.63932 R26 2.06159 -0.00002 0.00005 -0.00005 -0.00001 2.06158 R27 2.06540 0.00002 -0.00003 0.00005 0.00002 2.06542 R28 2.06388 0.00001 -0.00001 0.00003 0.00001 2.06390 R29 2.61716 0.00003 -0.00002 0.00005 0.00003 2.61719 R30 2.62866 0.00002 -0.00009 0.00007 -0.00001 2.62865 R31 2.04994 0.00000 -0.00001 0.00000 -0.00001 2.04993 R32 2.60152 0.00001 -0.00002 0.00002 -0.00001 2.60151 R33 2.76655 -0.00002 -0.00003 -0.00001 -0.00004 2.76651 R34 2.62196 -0.00003 0.00001 -0.00005 -0.00004 2.62192 R35 2.04613 -0.00001 0.00000 -0.00001 -0.00001 2.04612 R36 2.62043 -0.00001 0.00010 -0.00008 0.00002 2.62045 R37 2.04787 -0.00001 0.00002 -0.00002 -0.00000 2.04787 R38 2.04356 0.00002 -0.00006 0.00006 -0.00000 2.04356 R39 2.04228 -0.00000 -0.00002 0.00001 -0.00001 2.04227 R40 2.65399 -0.00002 0.00008 -0.00007 0.00000 2.65399 R41 2.65311 -0.00006 0.00006 -0.00009 -0.00003 2.65307 R42 2.04273 0.00001 -0.00004 0.00004 -0.00000 2.04273 R43 2.61429 0.00002 0.00003 -0.00001 0.00003 2.61432 R44 2.05144 0.00002 -0.00008 0.00009 0.00000 2.05144 R45 2.61653 0.00003 -0.00003 0.00005 0.00002 2.61656 R46 2.04938 0.00002 -0.00001 0.00003 0.00002 2.04940 R47 2.65464 -0.00003 0.00005 -0.00007 -0.00002 2.65463 R48 2.04997 0.00000 -0.00004 0.00003 -0.00001 2.04996 R49 2.65231 -0.00002 0.00006 -0.00006 0.00001 2.65232 R50 2.05027 -0.00001 -0.00003 0.00001 -0.00002 2.05025 R51 2.69018 0.00004 -0.00011 0.00013 0.00001 2.69020 A1 1.55753 -0.00000 -0.00004 0.00002 -0.00003 1.55750 A2 1.86469 0.00002 0.00009 0.00002 0.00011 1.86480 A3 2.09095 -0.00001 -0.00019 0.00010 -0.00008 2.09087 A4 1.91191 -0.00000 -0.00003 -0.00002 -0.00005 1.91186 A5 2.26764 0.00001 0.00016 -0.00009 0.00007 2.26771 A6 1.95133 0.00000 -0.00003 0.00004 0.00001 1.95133 A7 1.77989 0.00002 -0.00003 0.00006 0.00003 1.77992 A8 1.78514 0.00002 -0.00010 0.00007 -0.00003 1.78511 A9 1.86433 -0.00001 -0.00016 0.00009 -0.00006 1.86427 A10 1.89826 0.00003 0.00004 0.00007 0.00010 1.89836 A11 1.93336 0.00000 0.00000 0.00008 0.00008 1.93343 A12 1.92272 0.00001 -0.00000 -0.00002 -0.00002 1.92269 A13 1.91460 0.00002 0.00011 -0.00010 0.00000 1.91461 A14 1.92950 -0.00005 0.00001 -0.00010 -0.00010 1.92940 A15 1.93795 -0.00003 -0.00001 -0.00007 -0.00008 1.93787 A16 1.95745 0.00000 -0.00003 0.00003 0.00000 1.95745 A17 1.84942 0.00002 0.00001 0.00008 0.00009 1.84951 A18 1.92924 0.00003 -0.00009 0.00016 0.00007 1.92931 A19 1.90762 -0.00001 0.00008 -0.00013 -0.00005 1.90757 A20 1.87900 -0.00001 0.00005 -0.00009 -0.00004 1.87897 A21 1.93269 0.00001 -0.00007 0.00014 0.00007 1.93276 A22 1.90017 -0.00001 -0.00013 0.00007 -0.00006 1.90011 A23 1.87600 0.00000 0.00016 -0.00016 0.00000 1.87600 A24 1.89661 0.00002 -0.00017 0.00024 0.00007 1.89668 A25 1.95767 -0.00003 0.00020 -0.00030 -0.00009 1.95758 A26 1.89975 0.00001 0.00000 0.00000 0.00001 1.89976 A27 2.14086 -0.00004 0.00003 -0.00005 -0.00002 2.14084 A28 2.11269 0.00003 0.00002 0.00003 0.00006 2.11275 A29 2.02960 0.00001 -0.00005 0.00001 -0.00004 2.02956 A30 1.92544 0.00000 0.00013 -0.00008 0.00005 1.92549 A31 1.93264 -0.00000 0.00004 -0.00004 -0.00001 1.93263 A32 1.92726 0.00001 -0.00011 0.00011 0.00001 1.92726 A33 1.89523 -0.00000 -0.00000 -0.00003 -0.00003 1.89519 A34 1.89192 -0.00000 -0.00004 0.00004 -0.00000 1.89192 A35 1.89032 -0.00000 -0.00002 0.00000 -0.00002 1.89030 A36 1.98677 0.00000 -0.00003 0.00002 -0.00002 1.98675 A37 2.11204 -0.00005 -0.00008 -0.00006 -0.00015 2.11189 A38 2.18437 0.00005 0.00012 0.00005 0.00016 2.18453 A39 2.07737 -0.00001 -0.00004 0.00002 -0.00002 2.07735 A40 2.04519 0.00002 -0.00006 0.00004 -0.00003 2.04517 A41 2.16055 -0.00001 0.00010 -0.00005 0.00005 2.16060 A42 2.13347 -0.00000 -0.00003 0.00002 -0.00001 2.13346 A43 2.05640 0.00001 0.00006 -0.00001 0.00005 2.05645 A44 2.09329 -0.00001 -0.00003 -0.00001 -0.00004 2.09325 A45 2.00104 -0.00001 -0.00001 -0.00002 -0.00003 2.00101 A46 2.08156 -0.00002 0.00008 -0.00008 -0.00000 2.08156 A47 2.20058 0.00003 -0.00007 0.00010 0.00003 2.20062 A48 2.04555 -0.00000 -0.00005 0.00002 -0.00003 2.04553 A49 2.11313 -0.00001 0.00004 -0.00004 -0.00001 2.11312 A50 2.12450 0.00001 0.00001 0.00002 0.00003 2.12453 A51 2.06659 0.00000 0.00004 -0.00001 0.00003 2.06662 A52 2.12233 -0.00000 0.00000 0.00000 0.00000 2.12233 A53 2.09426 -0.00000 -0.00004 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-2.90361 D42 -2.96145 0.00001 -0.00038 0.00030 -0.00008 -2.96152 D43 1.23546 -0.00000 -0.00007 -0.00002 -0.00009 1.23537 D44 -0.86570 -0.00000 -0.00008 -0.00000 -0.00009 -0.86579 D45 -0.84244 0.00001 -0.00024 0.00009 -0.00015 -0.84259 D46 -2.92872 -0.00000 0.00007 -0.00024 -0.00016 -2.92888 D47 1.25331 -0.00000 0.00005 -0.00022 -0.00016 1.25315 D48 -3.05269 0.00001 0.00004 0.00013 0.00016 -3.05253 D49 0.07967 0.00000 -0.00010 0.00002 -0.00009 0.07959 D50 1.17662 0.00001 0.00016 0.00003 0.00019 1.17681 D51 -1.97419 0.00000 0.00002 -0.00008 -0.00006 -1.97425 D52 -0.94718 0.00002 0.00009 0.00019 0.00028 -0.94689 D53 2.18519 0.00001 -0.00005 0.00008 0.00003 2.18523 D54 1.11628 -0.00000 0.00012 0.00014 0.00025 1.11653 D55 -0.98230 0.00000 0.00001 0.00025 0.00026 -0.98203 D56 -3.07592 0.00000 0.00008 0.00020 0.00029 -3.07563 D57 -1.06775 -0.00000 0.00023 0.00003 0.00025 -1.06749 D58 3.11686 0.00000 0.00012 0.00014 0.00026 3.11713 D59 1.02324 0.00000 0.00019 0.00009 0.00029 1.02353 D60 -3.13283 0.00000 0.00017 0.00012 0.00028 -3.13255 D61 1.05178 0.00001 0.00006 0.00023 0.00030 1.05207 D62 -1.04185 0.00001 0.00013 0.00019 0.00032 -1.04153 D63 1.77742 0.00002 0.00045 0.00029 0.00073 1.77816 D64 -1.35892 0.00002 0.00044 0.00046 0.00090 -1.35803 D65 -2.33283 0.00000 0.00034 0.00034 0.00068 -2.33215 D66 0.81400 0.00000 0.00033 0.00051 0.00085 0.81485 D67 -0.25036 0.00000 0.00042 0.00022 0.00064 -0.24972 D68 2.89647 0.00000 0.00041 0.00040 0.00081 2.89728 D69 0.00105 -0.00000 0.00025 -0.00027 -0.00001 0.00104 D70 3.12944 -0.00001 0.00021 -0.00034 -0.00013 3.12931 D71 -3.13172 0.00001 0.00039 -0.00016 0.00022 -3.13150 D72 -0.00334 0.00000 0.00034 -0.00023 0.00011 -0.00323 D73 -3.13219 0.00001 -0.00008 0.00026 0.00018 -3.13201 D74 0.01557 0.00001 -0.00008 0.00027 0.00019 0.01576 D75 0.00075 -0.00000 -0.00021 0.00015 -0.00006 0.00069 D76 -3.13468 0.00000 -0.00021 0.00017 -0.00005 -3.13473 D77 3.13248 -0.00001 -0.00024 0.00005 -0.00019 3.13229 D78 -0.00690 -0.00001 -0.00013 0.00001 -0.00012 -0.00701 D79 0.00387 -0.00000 -0.00020 0.00012 -0.00008 0.00380 D80 -3.13551 0.00000 -0.00008 0.00008 0.00000 -3.13551 D81 0.00110 0.00000 -0.00005 0.00004 -0.00001 0.00109 D82 -3.14038 -0.00000 0.00013 -0.00013 -0.00000 -3.14038 D83 3.13640 -0.00000 -0.00005 0.00002 -0.00003 3.13638 D84 -0.00507 -0.00000 0.00013 -0.00015 -0.00002 -0.00509 D85 0.00450 0.00000 -0.00001 -0.00007 -0.00007 0.00443 D86 3.13507 -0.00000 -0.00073 -0.00010 -0.00082 3.13425 D87 -3.13400 0.00001 0.00002 0.00016 0.00018 -3.13382 D88 -0.00344 -0.00000 -0.00070 0.00013 -0.00057 -0.00400 D89 -3.13047 -0.00001 -0.00496 -0.00003 -0.00500 -3.13546 D90 0.01080 -0.00001 -0.00493 -0.00004 -0.00497 0.00583 D91 0.00791 -0.00001 -0.00499 -0.00027 -0.00526 0.00265 D92 -3.13400 -0.00001 -0.00496 -0.00028 -0.00524 -3.13924 D93 3.14103 0.00000 -0.00008 0.00007 -0.00001 3.14102 D94 -0.00181 0.00000 -0.00009 0.00009 -0.00000 -0.00181 D95 -0.00280 -0.00000 -0.00019 0.00011 -0.00008 -0.00288 D96 3.13755 -0.00000 -0.00021 0.00013 -0.00008 3.13747 D97 3.13979 -0.00000 0.00020 -0.00015 0.00005 3.13984 D98 -0.00055 -0.00000 0.00021 -0.00016 0.00005 -0.00051 D99 -0.00192 0.00000 0.00002 0.00002 0.00004 -0.00188 D100 3.14093 0.00000 0.00003 0.00000 0.00004 3.14096 D101 3.14068 -0.00000 -0.00024 -0.00006 -0.00030 3.14037 D102 -0.00000 -0.00000 -0.00072 -0.00002 -0.00074 -0.00074 D103 -0.00060 -0.00000 -0.00027 -0.00006 -0.00033 -0.00093 D104 -3.14128 -0.00000 -0.00075 -0.00001 -0.00076 3.14115 D105 -3.14029 0.00000 0.00021 0.00005 0.00027 -3.14002 D106 0.00175 0.00000 0.00013 0.00008 0.00021 0.00196 D107 0.00099 0.00000 0.00024 0.00005 0.00029 0.00128 D108 -3.14015 0.00000 0.00016 0.00007 0.00023 -3.13992 D109 -0.00024 0.00000 0.00011 0.00004 0.00015 -0.00009 D110 -3.14111 0.00000 -0.00009 0.00003 -0.00006 -3.14118 D111 3.14045 0.00000 0.00058 -0.00000 0.00058 3.14103 D112 -0.00042 0.00000 0.00038 -0.00001 0.00036 -0.00006 D113 -0.00054 -0.00000 -0.00005 -0.00002 -0.00007 -0.00062 D114 3.14112 -0.00000 -0.00008 -0.00001 -0.00009 3.14103 D115 3.14060 -0.00000 0.00003 -0.00005 -0.00002 3.14058 D116 -0.00092 -0.00000 0.00000 -0.00004 -0.00003 -0.00096 D117 0.00070 -0.00000 0.00009 -0.00001 0.00007 0.00077 D118 -3.14059 -0.00000 -0.00000 -0.00004 -0.00004 -3.14062 D119 3.14158 0.00000 0.00029 -0.00000 0.00029 -3.14132 D120 0.00029 0.00000 0.00020 -0.00003 0.00018 0.00047 D121 -0.00031 -0.00000 -0.00011 0.00000 -0.00011 -0.00042 D122 3.14097 0.00000 -0.00003 0.00003 -0.00000 3.14097 D123 3.14121 -0.00000 -0.00009 -0.00001 -0.00009 3.14112 D124 -0.00069 0.00000 -0.00000 0.00002 0.00002 -0.00068 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.019208 0.000006 NO RMS Displacement 0.002825 0.000004 NO Predicted change in Energy=-2.331938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758607 -1.452689 2.592347 2 9 0 -3.561734 -1.034863 1.723108 3 9 0 -6.947690 -0.997260 -1.518257 4 8 0 -0.807970 0.395640 -1.197986 5 7 0 -2.254257 1.997881 0.864504 6 7 0 1.600106 -1.024821 0.198050 7 7 0 -2.031606 2.790114 -0.219461 8 7 0 -3.937472 3.409603 0.846027 9 7 0 8.791753 0.589321 -1.735270 10 6 0 -1.523251 -0.145632 -0.107958 11 6 0 -0.842525 -1.501290 0.249430 12 6 0 -1.424510 0.831379 1.086179 13 6 0 -2.985868 -0.386706 -0.484775 14 6 0 -0.757508 -2.409775 -0.972247 15 6 0 0.516110 -1.309289 0.858708 16 6 0 -3.939449 -0.818685 0.437205 17 6 0 -3.439149 -0.170269 -1.787992 18 6 0 2.688772 -0.895072 1.032490 19 6 0 -5.272005 -1.030792 0.125101 20 6 0 -4.765776 -0.370818 -2.155117 21 6 0 -3.396845 2.372974 1.469257 22 6 0 2.415421 -1.090425 2.367524 23 6 0 -5.660858 -0.799039 -1.186437 24 6 0 3.997089 -0.576946 0.457755 25 6 0 -3.070218 3.616524 -0.174951 26 6 0 5.140046 -0.440906 1.262471 27 6 0 4.126916 -0.401370 -0.929105 28 6 0 6.370984 -0.141433 0.706583 29 6 0 5.353600 -0.101840 -1.497177 30 6 0 6.488859 0.030786 -0.682596 31 6 0 7.753232 0.337883 -1.260231 32 1 0 -1.482690 -1.970061 1.005510 33 1 0 -0.384068 1.152134 1.191088 34 1 0 -1.747677 0.372200 2.021271 35 1 0 -0.115878 -1.962747 -1.732925 36 1 0 -1.748570 -2.571676 -1.403724 37 1 0 -0.340479 -3.380875 -0.696779 38 1 0 -1.064701 1.332640 -1.266691 39 1 0 -2.716942 0.159844 -2.527035 40 1 0 -5.976496 -1.361520 0.877882 41 1 0 -5.106093 -0.200722 -3.169821 42 1 0 -3.778066 1.872401 2.348765 43 1 0 3.088904 -1.051062 3.211820 44 1 0 -3.193439 4.400931 -0.908445 45 1 0 5.068764 -0.570882 2.337877 46 1 0 3.245837 -0.504226 -1.553002 47 1 0 7.247131 -0.039111 1.337984 48 1 0 5.443255 0.031370 -2.570177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426680 0.000000 3 F 8.745942 4.687490 0.000000 4 O 4.498567 4.261730 6.303880 0.000000 5 N 4.895838 3.412364 6.056132 2.985429 0.000000 6 N 2.573684 5.382424 8.718445 3.124973 4.943380 7 N 5.804561 4.554703 6.340265 2.861521 1.360951 8 N 6.981738 4.545737 5.837096 4.801639 2.196932 9 N 9.350375 12.930854 15.820695 9.616697 11.434912 10 C 3.769207 2.880789 5.669105 1.411653 2.464691 11 C 2.838176 3.127839 6.375877 2.386325 3.823022 12 C 3.500216 2.907966 6.374365 2.405702 1.448567 13 C 4.962469 2.372020 4.139673 2.421565 2.835853 14 C 3.990107 4.125410 6.372729 2.814934 5.004133 15 C 1.756381 4.177476 7.839365 2.981603 4.314202 16 C 5.207526 1.357552 3.592386 3.735585 3.309909 17 C 6.201059 3.618062 3.614766 2.755261 3.624993 18 C 2.543547 6.290097 9.968859 4.343750 5.729829 19 C 6.529439 2.340656 2.347269 4.869586 4.338937 20 C 7.363944 4.114767 2.357705 4.143403 4.586564 21 C 5.758890 3.421254 5.735174 4.210262 1.346079 22 C 1.710793 6.012049 10.137841 5.031053 5.796775 23 C 7.477700 3.595468 1.343627 4.997791 4.861486 24 C 3.976327 7.677670 11.129667 5.174553 6.773073 25 C 6.929268 5.047734 6.174647 4.066751 2.089561 26 C 4.689273 8.734183 12.415931 6.490960 7.796267 27 C 4.985119 8.157873 11.106264 5.006059 7.049313 28 C 6.064179 10.024491 13.530315 7.446691 8.887991 29 C 6.297854 9.524912 12.333855 6.188857 8.238074 30 C 6.764742 10.389294 13.501706 7.324101 9.094232 31 C 8.183722 11.781902 14.763682 8.561624 10.364359 32 H 2.794483 2.389972 6.097702 3.302602 4.044720 33 H 3.170858 3.894042 7.419001 2.541584 2.078353 34 H 3.152429 2.315066 6.437688 3.353687 2.058537 35 H 4.442169 4.967802 6.903035 2.515380 5.196717 36 H 4.848366 3.927650 5.433485 3.119619 5.126542 37 H 3.967902 4.662200 7.071894 3.838205 5.918714 38 H 5.096537 4.558414 6.332557 0.973961 2.529739 39 H 6.394355 4.494966 4.500640 2.337979 3.885228 40 H 6.950490 2.579183 2.611013 5.840419 5.014061 41 H 8.316532 5.198230 2.598772 4.766303 5.407642 42 H 5.630005 2.981682 5.765010 4.856103 2.130908 43 H 2.444450 6.815241 11.095483 6.060112 6.584475 44 H 7.882835 6.050502 6.603540 4.670830 3.130505 45 H 4.406789 8.664797 12.627222 6.926218 7.899115 46 H 4.926441 7.573473 10.205503 4.167631 6.508142 47 H 6.758149 10.861464 14.511000 8.456052 9.728818 48 H 7.127413 10.032894 12.477986 6.410414 8.655396 6 7 8 9 10 6 N 0.000000 7 N 5.283689 0.000000 8 N 7.123816 2.269660 0.000000 9 N 7.619906 11.148375 13.290984 0.000000 10 C 3.259137 2.981520 4.402073 10.468410 0.000000 11 C 2.489198 4.477713 5.835365 10.056291 1.558500 12 C 3.658217 2.431029 3.608308 10.601471 1.546048 13 C 4.680235 3.327641 4.133829 11.883970 1.529496 14 C 2.974229 5.406372 6.876296 10.038185 2.541594 15 C 1.300937 4.945544 6.488643 8.878046 2.539199 16 C 5.548545 4.134550 4.248005 12.991752 2.566752 17 C 5.483495 3.633914 4.472344 12.254580 2.548291 18 C 1.377794 6.118002 7.903929 6.863694 4.427575 19 C 6.872500 5.021775 4.692315 14.278481 3.858883 20 C 6.818326 4.605860 4.897401 13.597968 3.841294 21 C 6.174989 2.211256 1.324874 12.728407 3.513024 22 C 2.318546 6.444154 7.932493 7.766084 4.746976 23 C 7.395227 5.195049 4.981328 14.529512 4.325488 24 C 2.452258 6.938363 8.888227 5.399846 5.565988 25 C 6.594933 1.328025 1.355486 12.341187 4.068343 26 C 3.742342 8.004262 9.869203 4.835575 6.809170 27 C 2.836184 6.972557 9.094447 4.836535 5.715249 28 C 4.878550 8.947348 10.903832 3.515220 7.936147 29 C 4.220712 8.033506 10.205139 3.515009 7.015906 30 C 5.078361 8.968094 11.066231 2.592953 8.034627 31 C 6.468734 10.140991 12.269651 1.169362 9.360271 32 H 3.324019 4.945820 5.915418 10.937389 2.137755 33 H 3.108408 2.717904 4.223968 9.647591 2.160892 34 H 4.059982 3.308747 3.924566 11.190993 2.202756 35 H 2.748267 5.343245 7.079386 9.266010 2.814804 36 H 4.021451 5.498307 6.754877 11.009098 2.759614 37 H 3.180815 6.416296 7.837678 10.011922 3.494633 38 H 3.847634 2.038584 4.126762 9.895544 1.933447 39 H 5.240842 3.565516 4.840266 11.543890 2.714802 40 H 7.614488 5.831156 5.188664 15.124004 4.720344 41 H 7.549490 5.205977 5.525138 13.994007 4.713257 42 H 6.476434 3.238534 2.155602 13.278779 3.897709 43 H 3.361550 7.262777 8.652425 7.725739 5.754364 44 H 7.324014 2.102210 2.148136 12.603842 4.909332 45 H 4.100793 8.261448 9.959024 5.638904 7.043977 46 H 2.458787 6.362579 8.524865 5.655639 4.996093 47 H 5.844653 9.824719 11.714563 3.496523 8.889415 48 H 4.852671 8.307230 10.539494 3.495829 7.390944 11 12 13 14 15 11 C 0.000000 12 C 2.545624 0.000000 13 C 2.524931 2.527740 0.000000 14 C 1.524818 3.897062 3.048939 0.000000 15 C 1.501323 2.898311 3.862636 2.487081 0.000000 16 C 3.176814 3.077141 1.394980 3.826601 4.502262 17 C 3.558815 3.650059 1.396668 3.587760 4.893512 18 C 3.667525 4.461234 5.895937 4.264990 2.218611 19 C 4.456133 4.381161 2.452185 4.846282 5.841062 20 C 4.738324 4.807842 2.440976 4.650026 6.153226 21 C 4.798171 2.532463 3.406314 5.983455 5.407684 22 C 3.907600 4.481098 6.148557 4.791892 2.435530 23 C 5.076535 5.076386 2.796054 5.165578 6.526707 24 C 4.931498 5.636669 7.048848 5.292482 3.579708 25 C 5.597743 3.472151 4.016087 6.503890 6.180115 26 C 6.159693 6.689035 8.311817 6.606933 4.722065 27 C 5.224377 6.033189 7.126665 5.281397 4.130195 28 C 7.354788 7.865124 9.435580 7.666762 5.972150 29 C 6.587948 7.313508 8.405525 6.553454 5.514475 30 C 7.547524 8.148062 9.485984 7.651802 6.312301 31 C 8.919006 9.485786 10.791415 8.947920 7.718745 32 H 1.096000 2.803206 2.643390 2.151920 2.110301 33 H 2.852641 1.093805 3.456286 4.184098 2.641855 34 H 2.732889 1.090724 2.896433 4.204875 3.050195 35 H 2.161178 4.179355 3.504087 1.090942 2.746448 36 H 2.167848 4.229116 2.673849 1.092972 3.441075 37 H 2.163378 4.700761 4.001010 1.092168 2.728508 38 H 3.221668 2.432432 2.694147 3.766528 3.741133 39 H 3.739193 3.895723 2.131165 3.586041 4.906550 40 H 5.174181 5.056952 3.427966 5.635570 6.492844 41 H 5.617897 5.721261 3.426282 5.349714 7.004793 42 H 4.940283 2.866544 3.709460 6.204025 5.548276 43 H 4.943136 5.332245 7.142062 5.843578 3.496153 44 H 6.457838 4.455259 4.810826 7.233502 7.034926 45 H 6.338028 6.759859 8.536884 6.948661 4.843536 46 H 4.577947 5.528224 6.323691 4.471595 3.730400 47 H 8.292493 8.718860 10.399883 8.662071 6.866564 48 H 7.057638 7.821454 8.693320 6.852885 6.150721 16 17 18 19 20 16 C 0.000000 17 C 2.371127 0.000000 18 C 6.655337 6.784679 0.000000 19 C 1.384956 2.785638 8.013472 0.000000 20 C 2.757451 1.391021 8.124405 2.427185 0.000000 21 C 3.397975 4.132740 6.921389 4.112007 4.747468 22 C 6.647131 7.238162 1.376662 8.008029 8.517142 23 C 2.366400 2.386045 8.639976 1.387461 1.386682 24 C 7.940246 7.778586 1.463973 9.286158 9.146442 25 C 4.560852 4.132531 7.414741 5.151256 4.763913 26 C 9.124747 9.109400 2.503578 10.490585 10.479033 27 C 8.191899 7.618165 2.481906 9.478778 8.976860 28 C 10.336162 10.122373 3.772648 11.691375 11.500842 29 C 9.519268 8.797823 3.758955 10.788800 10.144309 30 C 10.522602 9.991379 4.270760 11.836267 11.357658 31 C 11.871720 11.216334 5.694340 13.170012 12.570944 32 H 2.772058 3.856247 4.307833 4.002031 4.829679 33 H 4.134392 4.467346 3.695748 5.458335 5.719776 34 H 2.954883 4.203075 4.718660 4.240841 5.206075 35 H 4.542911 3.776259 4.080871 5.559356 4.932953 36 H 3.355883 2.961837 5.332555 4.138384 3.809449 37 H 4.561067 4.593527 4.283217 5.524339 5.547111 38 H 3.974372 2.858057 4.933305 5.022379 4.170015 39 H 3.352427 1.084778 6.557805 3.870373 2.148871 40 H 2.153700 3.868345 8.679190 1.082760 3.412685 41 H 3.841038 2.165429 8.882649 3.401919 1.083684 42 H 3.304852 4.626027 7.156220 3.950325 5.127627 43 H 7.559777 8.269788 2.221243 8.912521 9.537439 44 H 5.441662 4.661528 8.149557 5.906967 5.176488 45 H 9.209878 9.464030 2.733769 10.584866 10.814120 46 H 7.462449 6.697446 2.673546 8.697524 8.035314 47 H 11.249832 11.134878 4.648079 12.616786 12.514860 48 H 9.889493 8.919057 4.628680 11.099977 10.225377 21 22 23 24 25 21 C 0.000000 22 C 6.825280 0.000000 23 C 4.715944 8.828467 0.000000 24 C 8.024676 2.532301 9.799421 0.000000 25 C 2.087228 7.662361 5.218401 8.242108 0.000000 26 C 8.991062 3.011079 11.080837 1.404431 9.270241 27 C 8.369953 3.777800 9.799229 1.403946 8.277135 28 C 10.115058 4.393835 12.197589 2.426306 10.199786 29 C 9.565288 4.954403 11.040876 2.426439 9.302431 30 C 10.384771 5.210877 12.188441 2.806894 10.222092 31 C 11.658299 6.610060 13.462387 4.230485 11.361091 32 H 4.768753 4.221861 4.861380 5.680562 5.926522 33 H 3.262614 3.774945 6.107718 4.766763 3.892901 34 H 2.650957 4.426121 5.193667 6.028914 4.134990 35 H 6.310086 4.897152 5.692071 4.861690 6.502589 36 H 5.951503 5.809925 4.300635 6.360554 6.445964 37 H 6.865848 4.714987 5.933977 5.292397 7.529102 38 H 3.742539 5.584802 5.067065 5.678200 3.229569 39 H 4.618503 7.201460 3.373915 7.384446 4.195920 40 H 4.577200 8.527414 2.162736 10.013214 5.859678 41 H 5.573731 9.382267 2.144658 9.806568 5.261691 42 H 1.081405 6.865710 4.814473 8.368289 3.148358 43 H 7.538268 1.080724 9.796250 2.938445 8.437497 44 H 3.131685 8.505661 5.762388 8.851523 1.080968 45 H 9.004850 2.703892 11.295912 2.164112 9.491665 46 H 7.844588 4.050153 8.919109 2.147746 7.666300 47 H 10.914652 5.050805 13.174460 3.409816 11.049902 48 H 9.997375 5.899753 11.220768 3.410251 9.543042 26 27 28 29 30 26 C 0.000000 27 C 2.414747 0.000000 28 C 1.383439 2.789065 0.000000 29 C 2.788589 1.384622 2.427590 0.000000 30 C 2.413520 2.413773 1.404768 1.403547 0.000000 31 C 3.714739 3.715684 2.451268 2.451068 1.423591 32 H 6.801836 6.137687 8.069289 7.515887 8.390392 33 H 5.749671 5.220878 6.894837 6.459106 7.211466 34 H 6.976937 6.619213 8.240441 7.939290 8.675712 35 H 6.238040 4.591876 7.165735 5.782192 6.978533 36 H 7.687770 6.281467 8.734222 7.519950 8.668798 37 H 6.520601 5.374853 7.583346 6.619309 7.634100 38 H 6.931163 5.483945 7.833014 6.580688 7.687149 39 H 8.743770 7.050300 9.650774 8.140192 9.389642 40 H 11.161225 10.308541 12.408795 11.644689 12.639568 41 H 11.166301 9.503132 12.114178 10.593049 11.860977 42 H 9.277076 8.854559 10.476425 10.103278 10.862340 43 H 2.894726 4.318198 4.227965 5.310793 5.281720 44 H 9.879435 8.755005 10.710722 9.678503 10.625256 45 H 1.085574 3.404260 2.131038 3.874115 3.391450 46 H 3.393955 1.084494 3.873485 2.146555 3.400152 47 H 2.146380 3.873844 1.084791 3.409917 2.159307 48 H 3.873522 2.147819 3.409941 1.084948 2.157834 31 32 33 34 35 31 C 0.000000 32 H 9.785829 0.000000 33 H 8.537425 3.315043 0.000000 34 H 10.051702 2.566744 1.776776 0.000000 35 H 8.212140 3.060597 4.280684 4.712614 0.000000 36 H 9.938328 2.497407 4.739375 4.516304 1.773373 37 H 8.924954 2.488540 4.910613 4.842890 1.770631 38 H 8.873868 4.030564 2.556662 3.492792 3.460811 39 H 10.548035 4.305665 4.500153 4.655283 3.449859 40 H 13.998747 4.536618 6.139365 4.711266 6.443960 41 H 13.011490 5.804568 6.568505 6.209238 5.483761 42 H 12.179919 4.673072 3.657625 2.545650 6.691798 43 H 6.609416 5.158665 4.582463 5.180308 5.962575 44 H 11.681683 6.868728 4.780720 5.186920 7.116708 45 H 4.580241 6.830406 5.832434 6.888651 6.737153 46 H 4.594723 5.572578 4.842496 6.203123 3.668894 47 H 2.673759 8.947004 7.725014 9.030096 8.206386 48 H 2.673182 8.047358 7.025732 8.538563 5.965019 36 37 38 39 40 36 H 0.000000 37 H 1.771241 0.000000 38 H 3.966124 4.802762 0.000000 39 H 3.108179 4.640485 2.386172 0.000000 40 H 4.954348 6.190480 5.998617 4.953050 0.000000 41 H 4.473643 6.240223 4.722917 2.500245 4.299878 42 H 6.160345 6.977769 4.552495 5.275630 4.177898 43 H 6.856870 5.697881 6.556793 8.252793 9.366169 44 H 7.137941 8.291000 3.751569 4.564395 6.643960 45 H 8.029869 6.809193 7.364489 9.209698 11.169353 46 H 5.407470 4.676525 4.694336 6.078195 9.575780 47 H 9.739275 8.536948 8.817743 10.689280 13.297547 48 H 7.736847 6.971701 6.763570 8.161322 12.009994 41 42 43 44 45 41 H 0.000000 42 H 6.042871 0.000000 43 H 10.421439 7.513106 0.000000 44 H 5.472410 4.164693 9.282706 0.000000 45 H 11.575814 9.178025 2.216798 10.174553 0.000000 46 H 8.512400 8.378983 4.798665 8.120363 4.297260 47 H 13.150991 11.235236 4.671848 11.565722 2.455168 48 H 10.568925 10.612169 6.336096 9.820738 4.959026 46 47 48 46 H 0.000000 47 H 4.958275 0.000000 48 H 2.479950 4.304957 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936321 0.0605860 0.0594441 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2495988152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= 0.000043 -0.000131 0.000118 Rot= 1.000000 -0.000126 -0.000006 0.000014 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1461 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1300 815. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759428 A.U. after 7 cycles NFock= 7 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 -0.000022587 -0.000016543 -0.000033370 2 9 -0.000003448 -0.000005343 -0.000019247 3 9 -0.000043277 -0.000001747 -0.000013202 4 8 -0.000041259 0.000018887 -0.000028984 5 7 -0.000078275 0.000024126 0.000048444 6 7 0.000007337 0.000010977 0.000027710 7 7 -0.000028265 0.000004956 -0.000015656 8 7 0.000023532 0.000000954 0.000001411 9 7 -0.000034125 0.000008783 0.000028683 10 6 0.000032723 -0.000038166 0.000020903 11 6 0.000005384 0.000051529 0.000012252 12 6 0.000024039 0.000001214 -0.000028231 13 6 -0.000002607 0.000010094 -0.000055736 14 6 0.000009996 0.000004349 -0.000000094 15 6 0.000017443 -0.000001835 -0.000008962 16 6 0.000032054 0.000002222 0.000048640 17 6 0.000040486 0.000005668 0.000061780 18 6 0.000002145 0.000008397 -0.000012189 19 6 -0.000040230 0.000004673 -0.000041591 20 6 -0.000037790 -0.000009835 -0.000005777 21 6 0.000082138 -0.000049116 -0.000003987 22 6 -0.000007298 -0.000007917 0.000012435 23 6 0.000070578 0.000011321 0.000017414 24 6 0.000002530 -0.000003160 -0.000015328 25 6 0.000016770 0.000008623 -0.000021303 26 6 -0.000007019 0.000004376 -0.000033280 27 6 -0.000012126 -0.000012530 0.000039267 28 6 -0.000034505 -0.000003198 -0.000031847 29 6 0.000021612 0.000005853 0.000032401 30 6 -0.000005626 0.000010062 0.000025980 31 6 0.000067318 -0.000008693 -0.000050705 32 1 -0.000002556 -0.000020782 0.000011955 33 1 -0.000000332 0.000004152 0.000020480 34 1 -0.000022061 -0.000024361 -0.000001259 35 1 -0.000009561 -0.000000074 0.000006119 36 1 -0.000014658 0.000004489 -0.000013213 37 1 -0.000001709 -0.000009944 -0.000006742 38 1 0.000006406 0.000002444 0.000003369 39 1 0.000006002 0.000003119 -0.000006618 40 1 0.000008193 -0.000002456 -0.000001528 41 1 0.000004043 0.000007458 0.000005263 42 1 -0.000025338 -0.000012452 0.000008229 43 1 0.000006190 -0.000005359 -0.000005063 44 1 -0.000004926 0.000012218 0.000001714 45 1 -0.000007949 -0.000005773 0.000019563 46 1 -0.000012333 0.000002206 0.000000158 47 1 0.000007978 0.000000548 -0.000001932 48 1 0.000004964 0.000005588 0.000001672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082138 RMS 0.000023802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071833 RMS 0.000013778 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.97D-07 DEPred=-2.33D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.11D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00084 0.00319 0.00454 0.00515 0.00723 Eigenvalues --- 0.00972 0.01078 0.01276 0.01514 0.01550 Eigenvalues --- 0.01734 0.01747 0.01802 0.01968 0.02031 Eigenvalues --- 0.02041 0.02116 0.02125 0.02141 0.02160 Eigenvalues --- 0.02170 0.02172 0.02191 0.02207 0.02212 Eigenvalues --- 0.02233 0.02241 0.02258 0.02260 0.02271 Eigenvalues --- 0.02342 0.02453 0.02464 0.02546 0.02603 Eigenvalues --- 0.02797 0.03091 0.03942 0.04889 0.05056 Eigenvalues --- 0.05426 0.05644 0.05683 0.05801 0.05979 Eigenvalues --- 0.06959 0.07504 0.07968 0.09291 0.12786 Eigenvalues --- 0.14905 0.15931 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16015 Eigenvalues --- 0.16021 0.16064 0.16157 0.16226 0.17010 Eigenvalues --- 0.17382 0.19056 0.19447 0.21984 0.22292 Eigenvalues --- 0.22566 0.22884 0.23221 0.23444 0.23791 Eigenvalues --- 0.24249 0.24458 0.24707 0.24887 0.25001 Eigenvalues --- 0.25025 0.25185 0.25569 0.25970 0.27135 Eigenvalues --- 0.27729 0.28638 0.29120 0.29886 0.31286 Eigenvalues --- 0.31700 0.32375 0.33386 0.33725 0.34361 Eigenvalues --- 0.34400 0.34530 0.34641 0.34934 0.35337 Eigenvalues --- 0.35365 0.35398 0.35424 0.35512 0.35625 Eigenvalues --- 0.35683 0.35835 0.35911 0.36283 0.36511 Eigenvalues --- 0.36767 0.39660 0.41418 0.42005 0.42230 Eigenvalues --- 0.43002 0.43628 0.44927 0.45292 0.46143 Eigenvalues --- 0.46715 0.47025 0.47059 0.47524 0.47876 Eigenvalues --- 0.48200 0.48514 0.49142 0.51100 0.51951 Eigenvalues --- 0.52932 0.53208 0.55060 0.56382 0.61010 Eigenvalues --- 0.62430 0.67176 1.23489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.41005364D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21125 0.39051 -0.22855 -0.54753 -0.03772 RFO-DIIS coefs: 0.08259 0.05388 0.08665 -0.01107 0.00000 Iteration 1 RMS(Cart)= 0.00258286 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31908 -0.00003 0.00031 -0.00020 0.00011 3.31919 R2 3.23293 0.00001 -0.00017 0.00009 -0.00008 3.23285 R3 2.56540 -0.00002 0.00004 -0.00004 -0.00000 2.56540 R4 2.53909 0.00004 -0.00003 0.00007 0.00004 2.53913 R5 2.66764 0.00001 -0.00014 0.00009 -0.00005 2.66759 R6 1.84052 -0.00000 0.00001 -0.00000 0.00001 1.84053 R7 2.57182 0.00003 -0.00003 0.00006 0.00003 2.57185 R8 2.73739 0.00001 0.00003 0.00002 0.00005 2.73744 R9 2.54372 -0.00007 0.00012 -0.00013 -0.00001 2.54371 R10 2.45841 -0.00002 0.00002 -0.00002 -0.00001 2.45841 R11 2.60365 -0.00002 0.00011 -0.00006 0.00004 2.60370 R12 2.50960 -0.00002 -0.00005 0.00000 -0.00004 2.50956 R13 2.50365 0.00002 -0.00001 0.00002 0.00001 2.50366 R14 2.56150 0.00000 0.00006 -0.00003 0.00003 2.56153 R15 2.20977 -0.00004 0.00006 -0.00005 0.00001 2.20978 R16 2.94514 -0.00002 0.00014 -0.00011 0.00003 2.94517 R17 2.92161 -0.00003 -0.00001 -0.00002 -0.00003 2.92157 R18 2.89033 -0.00003 -0.00010 0.00004 -0.00006 2.89026 R19 2.88149 0.00000 -0.00004 0.00002 -0.00002 2.88147 R20 2.83709 -0.00001 -0.00006 0.00000 -0.00005 2.83704 R21 2.07114 0.00002 -0.00015 0.00010 -0.00004 2.07109 R22 2.06699 0.00000 0.00001 -0.00001 0.00000 2.06699 R23 2.06117 0.00001 -0.00002 0.00003 0.00001 2.06118 R24 2.63613 0.00000 -0.00005 0.00004 -0.00001 2.63612 R25 2.63932 -0.00005 0.00012 -0.00011 0.00001 2.63933 R26 2.06158 -0.00001 0.00004 -0.00004 -0.00000 2.06158 R27 2.06542 0.00002 -0.00001 0.00003 0.00002 2.06544 R28 2.06390 0.00001 -0.00000 0.00002 0.00001 2.06391 R29 2.61719 0.00002 0.00001 0.00003 0.00004 2.61722 R30 2.62865 0.00002 -0.00008 0.00007 -0.00001 2.62864 R31 2.04993 0.00001 -0.00001 0.00001 -0.00000 2.04993 R32 2.60151 0.00001 -0.00002 0.00001 -0.00000 2.60151 R33 2.76651 -0.00001 -0.00006 0.00001 -0.00005 2.76646 R34 2.62192 -0.00002 -0.00002 -0.00002 -0.00004 2.62188 R35 2.04612 -0.00000 -0.00000 -0.00000 -0.00001 2.04611 R36 2.62045 -0.00002 0.00009 -0.00007 0.00002 2.62047 R37 2.04787 -0.00001 0.00001 -0.00002 -0.00000 2.04786 R38 2.04356 0.00002 -0.00006 0.00006 -0.00000 2.04356 R39 2.04227 0.00000 -0.00002 0.00001 -0.00001 2.04226 R40 2.65399 -0.00002 0.00006 -0.00006 0.00001 2.65400 R41 2.65307 -0.00004 0.00001 -0.00004 -0.00003 2.65304 R42 2.04273 0.00001 -0.00003 0.00003 -0.00000 2.04273 R43 2.61432 0.00001 0.00005 -0.00003 0.00003 2.61435 R44 2.05144 0.00002 -0.00007 0.00007 0.00000 2.05144 R45 2.61656 0.00002 0.00000 0.00002 0.00002 2.61658 R46 2.04940 0.00001 0.00000 0.00001 0.00002 2.04942 R47 2.65463 -0.00003 0.00002 -0.00004 -0.00002 2.65461 R48 2.04996 0.00000 -0.00004 0.00003 -0.00001 2.04995 R49 2.65232 -0.00002 0.00005 -0.00005 0.00001 2.65232 R50 2.05025 0.00000 -0.00004 0.00002 -0.00002 2.05023 R51 2.69020 0.00004 -0.00008 0.00009 0.00001 2.69021 A1 1.55750 0.00000 -0.00006 0.00003 -0.00002 1.55748 A2 1.86480 0.00001 0.00011 -0.00000 0.00011 1.86491 A3 2.09087 -0.00002 -0.00018 0.00007 -0.00011 2.09076 A4 1.91186 0.00001 -0.00005 0.00002 -0.00003 1.91183 A5 2.26771 0.00000 0.00021 -0.00012 0.00009 2.26780 A6 1.95133 0.00001 -0.00004 0.00003 -0.00001 1.95133 A7 1.77992 0.00001 -0.00002 0.00004 0.00002 1.77993 A8 1.78511 0.00003 -0.00014 0.00011 -0.00003 1.78509 A9 1.86427 0.00001 -0.00019 0.00017 -0.00002 1.86425 A10 1.89836 0.00001 0.00014 -0.00002 0.00012 1.89848 A11 1.93343 -0.00002 0.00003 -0.00005 -0.00002 1.93342 A12 1.92269 0.00000 -0.00001 0.00004 0.00004 1.92273 A13 1.91461 0.00001 0.00010 -0.00004 0.00006 1.91467 A14 1.92940 -0.00002 -0.00008 -0.00010 -0.00017 1.92923 A15 1.93787 -0.00002 -0.00008 -0.00002 -0.00010 1.93776 A16 1.95745 0.00000 -0.00003 0.00007 0.00004 1.95749 A17 1.84951 0.00001 0.00008 0.00003 0.00012 1.84962 A18 1.92931 0.00002 -0.00002 0.00010 0.00008 1.92939 A19 1.90757 -0.00001 0.00003 -0.00011 -0.00008 1.90749 A20 1.87897 -0.00001 0.00003 -0.00009 -0.00006 1.87891 A21 1.93276 -0.00002 0.00002 -0.00002 -0.00000 1.93275 A22 1.90011 -0.00000 -0.00013 0.00007 -0.00006 1.90005 A23 1.87600 0.00002 0.00010 -0.00008 0.00002 1.87603 A24 1.89668 0.00002 -0.00008 0.00019 0.00012 1.89680 A25 1.95758 -0.00002 0.00006 -0.00017 -0.00011 1.95747 A26 1.89976 -0.00000 0.00001 0.00002 0.00003 1.89979 A27 2.14084 -0.00000 0.00001 -0.00001 0.00000 2.14084 A28 2.11275 -0.00001 0.00004 -0.00002 0.00002 2.11277 A29 2.02956 0.00001 -0.00005 0.00003 -0.00002 2.02954 A30 1.92549 -0.00000 0.00014 -0.00008 0.00007 1.92556 A31 1.93263 -0.00000 0.00002 -0.00004 -0.00002 1.93261 A32 1.92726 0.00001 -0.00009 0.00009 0.00001 1.92727 A33 1.89519 -0.00000 -0.00003 -0.00002 -0.00004 1.89515 A34 1.89192 0.00000 -0.00003 0.00004 0.00001 1.89193 A35 1.89030 -0.00000 -0.00003 0.00000 -0.00002 1.89028 A36 1.98675 0.00000 -0.00002 0.00001 -0.00001 1.98675 A37 2.11189 -0.00004 -0.00018 -0.00001 -0.00019 2.11170 A38 2.18453 0.00003 0.00019 0.00000 0.00020 2.18472 A39 2.07735 0.00001 -0.00004 0.00004 0.00000 2.07735 A40 2.04517 0.00001 -0.00006 0.00003 -0.00003 2.04513 A41 2.16060 -0.00002 0.00010 -0.00007 0.00003 2.16063 A42 2.13346 0.00000 -0.00003 0.00002 -0.00000 2.13346 A43 2.05645 0.00000 0.00009 -0.00003 0.00006 2.05651 A44 2.09325 -0.00000 -0.00006 0.00001 -0.00005 2.09320 A45 2.00101 -0.00000 -0.00002 -0.00000 -0.00002 2.00099 A46 2.08156 -0.00002 0.00004 -0.00004 -0.00001 2.08155 A47 2.20062 0.00002 -0.00002 0.00005 0.00003 2.20064 A48 2.04553 0.00000 -0.00005 0.00003 -0.00002 2.04550 A49 2.11312 -0.00001 0.00002 -0.00005 -0.00002 2.11310 A50 2.12453 0.00001 0.00003 0.00001 0.00005 2.12458 A51 2.06662 -0.00000 0.00004 -0.00003 0.00001 2.06663 A52 2.12233 -0.00000 0.00000 0.00000 0.00000 2.12233 A53 2.09423 0.00000 -0.00004 0.00003 -0.00001 2.09422 A54 1.93164 -0.00002 0.00008 -0.00006 0.00003 1.93166 A55 2.13606 0.00002 -0.00005 0.00008 0.00004 2.13609 A56 2.21544 -0.00001 -0.00004 -0.00002 -0.00007 2.21537 A57 1.92814 -0.00001 0.00013 -0.00007 0.00006 1.92819 A58 2.10431 0.00001 -0.00017 0.00011 -0.00006 2.10425 A59 2.25068 -0.00000 0.00003 -0.00004 -0.00000 2.25068 A60 2.06828 -0.00000 0.00006 -0.00003 0.00003 2.06831 A61 2.08431 -0.00000 -0.00005 0.00002 -0.00003 2.08428 A62 2.13059 0.00001 -0.00001 0.00002 0.00001 2.13059 A63 2.12163 0.00002 0.00002 0.00002 0.00003 2.12166 A64 2.09165 -0.00001 -0.00002 0.00001 -0.00001 2.09164 A65 2.06990 -0.00001 0.00000 -0.00002 -0.00002 2.06988 A66 2.01599 -0.00003 0.00013 -0.00012 0.00001 2.01600 A67 2.11527 0.00002 -0.00009 0.00009 0.00001 2.11528 A68 2.15189 0.00001 -0.00004 0.00002 -0.00002 2.15187 A69 2.11162 0.00000 -0.00001 0.00001 -0.00000 2.11162 A70 2.09738 -0.00001 0.00006 -0.00004 0.00001 2.09739 A71 2.07418 0.00000 -0.00005 0.00004 -0.00001 2.07417 A72 2.11094 0.00000 0.00006 -0.00003 0.00003 2.11097 A73 2.07293 -0.00001 0.00003 -0.00002 0.00001 2.07294 A74 2.09932 0.00001 -0.00009 0.00005 -0.00004 2.09928 A75 2.09273 0.00002 -0.00007 0.00008 0.00001 2.09274 A76 2.10038 -0.00000 -0.00002 0.00001 -0.00002 2.10037 A77 2.09007 -0.00002 0.00009 -0.00008 0.00001 2.09008 A78 2.09315 0.00002 -0.00011 0.00009 -0.00002 2.09313 A79 2.10078 -0.00000 0.00004 -0.00003 0.00001 2.10080 A80 2.08925 -0.00001 0.00007 -0.00006 0.00001 2.08926 A81 2.08803 -0.00003 0.00011 -0.00012 -0.00001 2.08802 A82 2.09697 0.00002 -0.00006 0.00007 0.00001 2.09698 A83 2.09819 0.00001 -0.00006 0.00005 -0.00000 2.09818 A84 3.14204 -0.00002 -0.00021 0.00003 -0.00018 3.14186 A85 3.14249 -0.00003 0.00001 -0.00052 -0.00051 3.14198 D1 0.00790 0.00000 0.00005 0.00011 0.00016 0.00806 D2 -3.12886 0.00000 0.00020 0.00008 0.00028 -3.12857 D3 -0.00660 -0.00000 0.00003 -0.00009 -0.00007 -0.00667 D4 -3.13756 0.00000 0.00055 0.00001 0.00055 -3.13700 D5 -2.87713 0.00000 0.00172 -0.00048 0.00123 -2.87590 D6 -0.80228 0.00002 0.00168 -0.00035 0.00133 -0.80095 D7 1.32169 -0.00001 0.00169 -0.00051 0.00118 1.32287 D8 3.00348 0.00001 -0.00021 0.00001 -0.00019 3.00328 D9 0.01622 0.00001 -0.00010 0.00016 0.00006 0.01628 D10 -1.03712 -0.00001 -0.00048 0.00014 -0.00034 -1.03745 D11 1.04711 0.00001 -0.00064 0.00041 -0.00023 1.04688 D12 3.10224 0.00001 -0.00064 0.00042 -0.00022 3.10202 D13 1.91442 -0.00001 -0.00065 -0.00002 -0.00067 1.91375 D14 -2.28454 0.00001 -0.00081 0.00025 -0.00056 -2.28510 D15 -0.22941 0.00001 -0.00081 0.00026 -0.00055 -0.22996 D16 -0.02303 -0.00001 0.00007 -0.00019 -0.00011 -0.02314 D17 3.12850 -0.00001 0.00099 -0.00071 0.00029 3.12879 D18 -2.98978 -0.00000 0.00025 -0.00005 0.00020 -2.98958 D19 0.16176 -0.00001 0.00117 -0.00057 0.00060 0.16236 D20 -0.00678 -0.00000 -0.00012 -0.00008 -0.00020 -0.00698 D21 3.12974 -0.00000 -0.00028 -0.00006 -0.00033 3.12941 D22 0.00154 0.00000 0.00014 0.00001 0.00015 0.00169 D23 3.14004 -0.00000 0.00009 -0.00013 -0.00004 3.14000 D24 -0.00482 -0.00000 0.00009 -0.00008 0.00001 -0.00481 D25 3.12807 -0.00000 0.00011 -0.00014 -0.00003 3.12804 D26 0.01847 0.00001 -0.00002 0.00013 0.00011 0.01858 D27 -3.13362 0.00001 -0.00099 0.00068 -0.00031 -3.13393 D28 -0.00831 -0.00000 -0.00005 -0.00002 -0.00007 -0.00839 D29 -3.14100 -0.00000 -0.00006 0.00003 -0.00003 -3.14103 D30 -0.94648 0.00000 0.00025 -0.00005 0.00021 -0.94628 D31 1.22165 0.00002 0.00014 0.00012 0.00026 1.22191 D32 -3.01596 0.00001 0.00022 0.00007 0.00029 -3.01567 D33 -3.00545 -0.00002 0.00021 -0.00015 0.00006 -3.00539 D34 -0.83732 -0.00001 0.00009 0.00002 0.00011 -0.83720 D35 1.20826 -0.00001 0.00017 -0.00003 0.00014 1.20840 D36 1.15002 -0.00001 0.00024 -0.00003 0.00021 1.15022 D37 -2.96504 0.00001 0.00012 0.00014 0.00026 -2.96478 D38 -0.91946 0.00001 0.00020 0.00009 0.00029 -0.91917 D39 1.28384 -0.00002 -0.00034 -0.00005 -0.00039 1.28344 D40 -0.80246 -0.00002 -0.00014 -0.00025 -0.00039 -0.80285 D41 -2.90361 -0.00002 -0.00015 -0.00029 -0.00044 -2.90405 D42 -2.96152 0.00000 -0.00050 0.00016 -0.00033 -2.96185 D43 1.23537 0.00000 -0.00030 -0.00003 -0.00033 1.23504 D44 -0.86579 -0.00000 -0.00030 -0.00007 -0.00038 -0.86616 D45 -0.84259 0.00001 -0.00042 0.00008 -0.00034 -0.84293 D46 -2.92888 0.00001 -0.00022 -0.00012 -0.00034 -2.92922 D47 1.25315 0.00000 -0.00023 -0.00016 -0.00039 1.25276 D48 -3.05253 0.00001 -0.00015 -0.00002 -0.00018 -3.05271 D49 0.07959 0.00000 -0.00042 -0.00012 -0.00054 0.07905 D50 1.17681 -0.00000 0.00000 -0.00018 -0.00018 1.17664 D51 -1.97425 -0.00001 -0.00027 -0.00027 -0.00054 -1.97479 D52 -0.94689 -0.00000 -0.00001 -0.00014 -0.00015 -0.94704 D53 2.18523 -0.00001 -0.00028 -0.00023 -0.00051 2.18471 D54 1.11653 -0.00000 0.00028 0.00012 0.00040 1.11693 D55 -0.98203 0.00000 0.00021 0.00022 0.00042 -0.98161 D56 -3.07563 0.00000 0.00029 0.00018 0.00046 -3.07517 D57 -1.06749 -0.00000 0.00039 -0.00003 0.00036 -1.06713 D58 3.11713 0.00000 0.00032 0.00007 0.00039 3.11752 D59 1.02353 0.00000 0.00040 0.00003 0.00043 1.02395 D60 -3.13255 0.00000 0.00035 0.00008 0.00044 -3.13211 D61 1.05207 0.00001 0.00028 0.00018 0.00046 1.05253 D62 -1.04153 0.00000 0.00036 0.00014 0.00050 -1.04103 D63 1.77816 0.00001 0.00098 0.00020 0.00118 1.77934 D64 -1.35803 0.00002 0.00115 0.00017 0.00132 -1.35671 D65 -2.33215 0.00000 0.00084 0.00030 0.00114 -2.33101 D66 0.81485 0.00001 0.00101 0.00027 0.00128 0.81613 D67 -0.24972 0.00000 0.00088 0.00017 0.00105 -0.24867 D68 2.89728 0.00000 0.00105 0.00014 0.00119 2.89847 D69 0.00104 -0.00001 0.00010 -0.00026 -0.00016 0.00088 D70 3.12931 -0.00001 0.00007 -0.00027 -0.00020 3.12911 D71 -3.13150 -0.00000 0.00036 -0.00017 0.00019 -3.13131 D72 -0.00323 -0.00000 0.00033 -0.00018 0.00015 -0.00309 D73 -3.13201 0.00001 0.00008 0.00017 0.00025 -3.13176 D74 0.01576 0.00001 0.00008 0.00018 0.00026 0.01602 D75 0.00069 0.00000 -0.00017 0.00008 -0.00009 0.00060 D76 -3.13473 0.00000 -0.00017 0.00009 -0.00008 -3.13481 D77 3.13229 0.00000 -0.00025 0.00011 -0.00015 3.13214 D78 -0.00701 0.00000 -0.00013 0.00004 -0.00008 -0.00709 D79 0.00380 0.00000 -0.00022 0.00012 -0.00011 0.00369 D80 -3.13551 -0.00000 -0.00010 0.00006 -0.00004 -3.13555 D81 0.00109 0.00000 -0.00008 0.00007 -0.00000 0.00108 D82 -3.14038 -0.00000 0.00009 -0.00009 0.00000 -3.14038 D83 3.13638 0.00000 -0.00008 0.00006 -0.00002 3.13636 D84 -0.00509 -0.00000 0.00009 -0.00010 -0.00001 -0.00510 D85 0.00443 0.00000 -0.00010 0.00007 -0.00003 0.00440 D86 3.13425 -0.00000 -0.00067 -0.00004 -0.00072 3.13353 D87 -3.13382 0.00000 -0.00005 0.00022 0.00018 -3.13364 D88 -0.00400 0.00000 -0.00062 0.00011 -0.00051 -0.00452 D89 -3.13546 -0.00000 -0.00444 -0.00002 -0.00446 -3.13993 D90 0.00583 -0.00000 -0.00441 -0.00003 -0.00444 0.00139 D91 0.00265 -0.00001 -0.00450 -0.00018 -0.00468 -0.00203 D92 -3.13924 -0.00001 -0.00447 -0.00019 -0.00466 3.13929 D93 3.14102 0.00000 -0.00007 0.00008 0.00001 3.14103 D94 -0.00181 0.00000 -0.00005 0.00005 0.00000 -0.00181 D95 -0.00288 0.00000 -0.00020 0.00014 -0.00006 -0.00294 D96 3.13747 0.00000 -0.00017 0.00011 -0.00006 3.13741 D97 3.13984 -0.00000 0.00022 -0.00017 0.00004 3.13988 D98 -0.00051 -0.00000 0.00019 -0.00014 0.00005 -0.00046 D99 -0.00188 0.00000 0.00005 -0.00001 0.00004 -0.00184 D100 3.14096 0.00000 0.00002 0.00002 0.00005 3.14101 D101 3.14037 -0.00000 -0.00023 -0.00005 -0.00027 3.14010 D102 -0.00074 -0.00000 -0.00065 -0.00001 -0.00066 -0.00140 D103 -0.00093 -0.00000 -0.00026 -0.00004 -0.00029 -0.00122 D104 3.14115 -0.00000 -0.00068 0.00000 -0.00068 3.14047 D105 -3.14002 0.00000 0.00020 0.00004 0.00024 -3.13979 D106 0.00196 0.00000 0.00013 0.00006 0.00019 0.00215 D107 0.00128 0.00000 0.00023 0.00003 0.00026 0.00154 D108 -3.13992 0.00000 0.00016 0.00005 0.00021 -3.13971 D109 -0.00009 0.00000 0.00010 0.00001 0.00011 0.00003 D110 -3.14118 0.00000 -0.00008 0.00003 -0.00005 -3.14123 D111 3.14103 0.00000 0.00052 -0.00003 0.00049 3.14153 D112 -0.00006 0.00000 0.00034 -0.00001 0.00033 0.00027 D113 -0.00062 0.00000 -0.00005 0.00000 -0.00005 -0.00066 D114 3.14103 -0.00000 -0.00007 -0.00002 -0.00009 3.14094 D115 3.14058 -0.00000 0.00003 -0.00002 0.00001 3.14059 D116 -0.00096 -0.00000 0.00000 -0.00004 -0.00004 -0.00099 D117 0.00077 0.00000 0.00008 0.00002 0.00010 0.00087 D118 -3.14062 0.00000 0.00001 0.00002 0.00003 -3.14059 D119 -3.14132 0.00000 0.00027 0.00001 0.00027 -3.14105 D120 0.00047 0.00000 0.00019 0.00001 0.00020 0.00067 D121 -0.00042 -0.00000 -0.00011 -0.00003 -0.00014 -0.00056 D122 3.14097 -0.00000 -0.00003 -0.00003 -0.00006 3.14091 D123 3.14112 -0.00000 -0.00009 -0.00001 -0.00010 3.14102 D124 -0.00068 -0.00000 -0.00001 -0.00001 -0.00002 -0.00070 Item Value Threshold Converged? Maximum Force 0.000072 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.017076 0.000006 NO RMS Displacement 0.002583 0.000004 NO Predicted change in Energy=-1.707939D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758645 -1.456645 2.591341 2 9 0 -3.561208 -1.035596 1.723212 3 9 0 -6.948587 -0.994834 -1.516647 4 8 0 -0.808044 0.394714 -1.198497 5 7 0 -2.252976 1.997415 0.864403 6 7 0 1.599860 -1.025288 0.197524 7 7 0 -2.029511 2.789799 -0.219302 8 7 0 -3.935604 3.409862 0.845452 9 7 0 8.791205 0.592463 -1.734019 10 6 0 -1.523144 -0.146393 -0.108303 11 6 0 -0.842759 -1.502343 0.248701 12 6 0 -1.423866 0.830403 1.085944 13 6 0 -2.985955 -0.386816 -0.484646 14 6 0 -0.758290 -2.410494 -0.973251 15 6 0 0.515983 -1.310936 0.857858 16 6 0 -3.939351 -0.818719 0.437552 17 6 0 -3.439750 -0.169422 -1.787530 18 6 0 2.688507 -0.896149 1.032120 19 6 0 -5.272171 -1.030044 0.125959 20 6 0 -4.766649 -0.369097 -2.154127 21 6 0 -3.395723 2.372819 1.468652 22 6 0 2.415250 -1.093389 2.366894 23 6 0 -5.661498 -0.797412 -1.185260 24 6 0 3.996688 -0.576923 0.457748 25 6 0 -3.067780 3.616618 -0.175099 26 6 0 5.138612 -0.436220 1.263134 27 6 0 4.127459 -0.404971 -0.929459 28 6 0 6.369512 -0.136061 0.707499 29 6 0 5.354100 -0.104759 -1.497293 30 6 0 6.488370 0.032286 -0.682062 31 6 0 7.752713 0.340032 -1.259434 32 1 0 -1.482891 -1.971205 1.004719 33 1 0 -0.383278 1.150640 1.190997 34 1 0 -1.747360 0.371197 2.020915 35 1 0 -0.116361 -1.963702 -1.733811 36 1 0 -1.749461 -2.571589 -1.404813 37 1 0 -0.341953 -3.381981 -0.698069 38 1 0 -1.063534 1.332116 -1.266401 39 1 0 -2.717773 0.160727 -2.526780 40 1 0 -5.976452 -1.360782 0.878927 41 1 0 -5.107368 -0.198265 -3.168569 42 1 0 -3.777469 1.872410 2.348024 43 1 0 3.088830 -1.055430 3.211171 44 1 0 -3.190330 4.401250 -0.908465 45 1 0 5.066496 -0.562699 2.338902 46 1 0 3.247147 -0.511235 -1.553885 47 1 0 7.244833 -0.030075 1.339432 48 1 0 5.444482 0.025544 -2.570579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426292 0.000000 3 F 8.745871 4.687502 0.000000 4 O 4.499435 4.261700 6.303835 0.000000 5 N 4.897214 3.412942 6.055718 2.985303 0.000000 6 N 2.573726 5.381863 8.718673 3.124625 4.942247 7 N 5.805670 4.555557 6.340652 2.861334 1.360965 8 N 6.983336 4.546727 5.836003 4.801091 2.196953 9 N 9.350380 12.930009 15.821120 9.616209 11.432394 10 C 3.769800 2.880769 5.669102 1.411627 2.464695 11 C 2.838052 3.127619 6.376140 2.386298 3.823102 12 C 3.501451 2.907970 6.373971 2.405771 1.448593 13 C 4.962686 2.372017 4.139706 2.421502 2.835797 14 C 3.989641 4.125240 6.373315 2.814677 5.004070 15 C 1.756439 4.177097 7.839516 2.981759 4.314204 16 C 5.207391 1.357552 3.592411 3.735527 3.310086 17 C 6.201449 3.618054 3.614778 2.755193 3.624412 18 C 2.543559 6.289356 9.968929 4.343714 5.728795 19 C 6.529229 2.340649 2.347289 4.869553 4.338933 20 C 7.364176 4.114737 2.357707 4.143331 4.585897 21 C 5.760555 3.421912 5.733755 4.209830 1.346074 22 C 1.710752 6.011299 10.137704 5.031510 5.796799 23 C 7.477669 3.595435 1.343648 4.997736 4.861090 24 C 3.976312 7.676821 11.129777 5.174232 6.771328 25 C 6.930564 5.048777 6.174618 4.066254 2.089567 26 C 4.689298 8.732571 12.415298 6.489438 7.792121 27 C 4.985074 8.157816 11.107274 5.007102 7.049777 28 C 6.064210 10.022976 13.529823 7.445257 8.883898 29 C 6.297836 9.524748 12.334858 6.189569 8.237982 30 C 6.764749 10.388442 13.501975 7.323641 9.091997 31 C 8.183735 11.781059 14.764019 8.561149 10.362018 32 H 2.794033 2.389770 6.097903 3.302599 4.045079 33 H 3.172205 3.893857 7.418739 2.541954 2.078332 34 H 3.153799 2.314679 6.436859 3.353727 2.058580 35 H 4.441810 4.967833 6.903998 2.515375 5.196757 36 H 4.847983 3.927626 5.434113 3.118940 5.126272 37 H 3.967171 4.661730 7.072210 3.838111 5.918718 38 H 5.097028 4.558752 6.333339 0.973965 2.529371 39 H 6.395039 4.494997 4.500609 2.337980 3.884530 40 H 6.950041 2.579140 2.611080 5.840368 5.014177 41 H 8.316862 5.198197 2.598742 4.766235 5.406794 42 H 5.631886 2.982223 5.763051 4.855810 2.130924 43 H 2.444366 6.814501 11.095300 6.060834 6.584988 44 H 7.884032 6.051657 6.603946 4.670303 3.130513 45 H 4.406864 8.662563 12.625935 6.923876 7.893225 46 H 4.926392 7.574168 10.207265 4.170326 6.510974 47 H 6.758181 10.859507 14.510036 8.454014 9.723412 48 H 7.127367 10.033201 12.479588 6.411940 8.656687 6 7 8 9 10 6 N 0.000000 7 N 5.282136 0.000000 8 N 7.122621 2.269663 0.000000 9 N 7.619936 11.144978 13.287704 0.000000 10 C 3.258702 2.981602 4.401882 10.467792 0.000000 11 C 2.489294 4.477711 5.835372 10.056473 1.558518 12 C 3.657293 2.430988 3.608362 10.599834 1.546030 13 C 4.680032 3.328074 4.133492 11.883662 1.529462 14 C 2.974960 5.406245 6.876012 10.039392 2.541513 15 C 1.300932 4.945284 6.488660 8.878066 2.539225 16 C 5.548256 4.135256 4.248210 12.991313 2.566717 17 C 5.483668 3.633883 4.470988 12.254779 2.548277 18 C 1.377817 6.116532 7.902874 6.863703 4.427268 19 C 6.872405 5.022474 4.692211 14.278326 3.858875 20 C 6.818598 4.605876 4.895778 13.598400 3.841265 21 C 6.174038 2.211243 1.324880 12.725879 3.512801 22 C 2.318548 6.443869 7.932679 7.766106 4.747035 23 C 7.395360 5.195430 4.980327 14.529746 4.325464 24 C 2.452251 6.936014 8.886283 5.399880 5.565457 25 C 6.593406 1.328002 1.355504 12.337394 4.068245 26 C 3.742365 7.999175 9.864492 4.835551 6.807631 27 C 2.836132 6.972744 9.094848 4.836602 5.715809 28 C 4.878564 8.942215 10.898992 3.515161 7.934713 29 C 4.220675 8.033021 10.204882 3.515089 7.016232 30 C 5.078353 8.965061 11.063478 2.592964 8.034020 31 C 6.468727 10.137807 12.266669 1.169367 9.359660 32 H 3.324105 4.946128 5.915831 10.937556 2.137844 33 H 3.107167 2.717695 4.224039 9.645643 2.160965 34 H 4.059410 3.308749 3.924743 11.189721 2.202667 35 H 2.748834 5.343187 7.079152 9.267077 2.814947 36 H 4.022000 5.498031 6.754307 11.010233 2.759299 37 H 3.182252 6.416224 7.837468 10.014189 3.494576 38 H 3.846310 2.038226 4.126226 9.893515 1.933500 39 H 5.241223 3.565134 4.838588 11.544325 2.714865 40 H 7.614287 5.831961 5.188952 15.123702 4.720309 41 H 7.549931 5.205757 5.523040 13.994768 4.713235 42 H 6.475876 3.238537 2.155571 13.276781 3.897575 43 H 3.361548 7.263012 8.653215 7.725771 5.754611 44 H 7.322325 2.102194 2.148140 12.599428 4.909259 45 H 4.100860 8.254511 9.952359 5.638842 7.041696 46 H 2.458707 6.365614 8.527821 5.655721 4.997849 47 H 5.844666 9.818085 11.708089 3.496416 8.887457 48 H 4.852604 8.308440 10.540820 3.495967 7.391900 11 12 13 14 15 11 C 0.000000 12 C 2.545656 0.000000 13 C 2.524973 2.527547 0.000000 14 C 1.524808 3.897010 3.049016 0.000000 15 C 1.501295 2.898339 3.862627 2.487119 0.000000 16 C 3.176774 3.076959 1.394974 3.826651 4.502103 17 C 3.559113 3.649697 1.396673 3.588270 4.893767 18 C 3.667568 4.460436 5.895720 4.265579 2.218620 19 C 4.456212 4.380899 2.452216 4.846547 5.841002 20 C 4.738643 4.807396 2.440973 4.650667 6.153479 21 C 4.798207 2.532535 3.405711 5.983229 5.407824 22 C 3.907506 4.481140 6.148458 4.791941 2.435515 23 C 5.076753 5.075990 2.796065 5.166085 6.526815 24 C 4.931567 5.635389 7.048514 5.293351 3.579689 25 C 5.597687 3.472129 4.016217 6.503605 6.179899 26 C 6.159748 6.685944 8.310582 6.608528 4.722084 27 C 5.224496 6.033673 7.127331 5.281533 4.130137 28 C 7.354868 7.862189 9.434451 7.668347 5.972164 29 C 6.588080 7.313581 8.406041 6.553804 5.514433 30 C 7.547639 8.146552 9.485645 7.652846 6.312290 31 C 8.919134 9.484243 10.791089 8.948993 7.718736 32 H 1.095976 2.803407 2.643426 2.151833 2.110219 33 H 2.852607 1.093806 3.456223 4.184051 2.641781 34 H 2.732984 1.090729 2.895952 4.204890 3.050409 35 H 2.161217 4.179426 3.504504 1.090939 2.746400 36 H 2.167834 4.228880 2.673735 1.092985 3.441099 37 H 2.163381 4.700788 4.000913 1.092176 2.728771 38 H 3.221558 2.432094 2.694731 3.766463 3.740731 39 H 3.739622 3.895437 2.131205 3.586670 4.907009 40 H 5.174169 5.056697 3.427975 5.635749 6.492660 41 H 5.618296 5.720771 3.426279 5.350501 7.005157 42 H 4.940510 2.866718 3.708722 6.203997 5.548695 43 H 4.943010 5.332671 7.142067 5.843451 3.496127 44 H 6.457750 4.455222 4.811129 7.233178 7.034608 45 H 6.338073 6.755401 8.534947 6.950744 4.843606 46 H 4.578094 5.530556 6.325370 4.470777 3.730319 47 H 8.292551 8.714988 10.398247 8.663999 6.866581 48 H 7.057774 7.822542 8.694448 6.852746 6.150647 16 17 18 19 20 16 C 0.000000 17 C 2.371113 0.000000 18 C 6.654923 6.784843 0.000000 19 C 1.384975 2.785655 8.013204 0.000000 20 C 2.757423 1.391015 8.124610 2.427178 0.000000 21 C 3.397736 4.131301 6.920590 4.111369 4.745742 22 C 6.646710 7.238369 1.376661 8.007636 8.517270 23 C 2.366382 2.386056 8.639972 1.387440 1.386691 24 C 7.939747 7.778685 1.463949 9.285857 9.146647 25 C 4.561490 4.131876 7.413318 5.151838 4.763259 26 C 9.123448 9.108569 2.503581 10.489528 10.478376 27 C 8.192273 7.619346 2.481861 9.479328 8.978098 28 C 10.334968 10.121656 3.772654 11.690431 11.500317 29 C 9.519538 8.798876 3.758938 10.789288 10.145485 30 C 10.522125 9.991512 4.270758 11.836036 11.357972 31 C 11.871261 11.216491 5.694344 13.169815 12.571307 32 H 2.772021 3.856472 4.307790 4.002080 4.829919 33 H 4.134212 4.467237 3.694651 5.458109 5.719562 34 H 2.954278 4.202465 4.718135 4.240121 5.205297 35 H 4.543243 3.777200 4.081339 5.559931 4.934025 36 H 3.355962 2.962086 5.333038 4.138733 3.809969 37 H 4.560835 4.593888 4.284460 5.524281 5.547567 38 H 3.974905 2.858776 4.932157 5.023056 4.170761 39 H 3.352436 1.084776 6.558248 3.870388 2.148831 40 H 2.153700 3.868357 8.678759 1.082756 3.412694 41 H 3.841007 2.165422 8.883046 3.401901 1.083682 42 H 3.304282 4.624493 7.155793 3.949170 5.125641 43 H 7.559386 8.270089 2.221236 8.912099 9.537610 44 H 5.442505 4.661116 8.147946 5.907879 5.176163 45 H 9.207929 9.462470 2.733807 10.583173 10.812748 46 H 7.463653 6.699703 2.673510 8.698839 8.037500 47 H 11.248169 11.133626 4.648078 12.615381 12.513816 48 H 9.890296 8.920805 4.628645 11.101001 10.227237 21 22 23 24 25 21 C 0.000000 22 C 6.825602 0.000000 23 C 4.714589 8.828322 0.000000 24 C 8.023132 2.532296 9.799421 0.000000 25 C 2.087223 7.662213 5.218377 8.239721 0.000000 26 C 8.987092 3.011123 11.080049 1.404434 9.264928 27 C 8.370504 3.777767 9.800160 1.403928 8.277301 28 C 10.111066 4.393889 12.196932 2.426320 10.194316 29 C 9.565282 4.954409 11.041763 2.426457 9.301877 30 C 10.382628 5.210910 12.188556 2.806916 10.218828 31 C 11.655999 6.610103 13.462554 4.230514 11.357591 32 H 4.769142 4.221562 4.861539 5.680580 5.926856 33 H 3.262766 3.774938 6.107464 4.765105 3.892791 34 H 2.651148 4.426289 5.192849 6.027978 4.135063 35 H 6.309944 4.897171 5.692951 4.862434 6.502340 36 H 5.950979 5.809963 4.301156 6.361293 6.445469 37 H 6.865706 4.715275 5.934216 5.294154 7.528879 38 H 3.742016 5.584428 5.067815 5.676528 3.229070 39 H 4.616973 7.201998 3.373903 7.384817 4.194770 40 H 4.576868 8.526793 2.162741 10.012759 5.860534 41 H 5.571716 9.382557 2.144657 9.807008 5.260619 42 H 1.081404 6.866301 4.812651 8.367192 3.148344 43 H 7.539144 1.080719 9.796092 2.938454 8.437933 44 H 3.131676 8.505383 5.762757 8.848840 1.080967 45 H 8.999098 2.703983 11.294453 2.164123 9.484374 46 H 7.847370 4.050119 8.920860 2.147741 7.669324 47 H 10.909264 5.050860 13.173316 3.409817 11.042743 48 H 9.998716 5.899737 11.222262 3.410254 9.544252 26 27 28 29 30 26 C 0.000000 27 C 2.414720 0.000000 28 C 1.383452 2.789041 0.000000 29 C 2.788594 1.384634 2.427581 0.000000 30 C 2.413531 2.413773 1.404759 1.403549 0.000000 31 C 3.714760 3.715694 2.451272 2.451073 1.423598 32 H 6.802005 6.137603 8.069469 7.515859 8.390483 33 H 5.745833 5.221399 6.891266 6.459136 7.209619 34 H 6.974437 6.619717 8.238082 7.939462 8.674572 35 H 6.239361 4.592018 7.167065 5.782521 6.979442 36 H 7.689167 6.281591 8.735639 7.520264 8.669740 37 H 6.523835 5.375107 7.586527 6.619967 7.636150 38 H 6.927638 5.484288 7.829559 6.580573 7.685197 39 H 8.743145 7.051855 9.650254 8.141589 9.390024 40 H 11.160066 10.308872 12.407746 11.644974 12.639189 41 H 11.165874 9.504650 12.113900 10.594538 11.861577 42 H 9.273795 8.855295 10.473133 10.103525 10.860706 43 H 2.894802 4.318178 4.228060 5.310824 5.281786 44 H 9.873613 8.755012 10.704630 9.677712 10.621503 45 H 1.085575 3.404240 2.131043 3.874121 3.391453 46 H 3.393945 1.084504 3.873471 2.146550 3.400149 47 H 2.146378 3.873814 1.084785 3.409906 2.159298 48 H 3.873517 2.147828 3.409925 1.084937 2.157832 31 32 33 34 35 31 C 0.000000 32 H 9.785939 0.000000 33 H 8.535576 3.315082 0.000000 34 H 10.050525 2.566992 1.776800 0.000000 35 H 8.213072 3.060557 4.280756 4.712736 0.000000 36 H 9.939315 2.497472 4.739164 4.516150 1.773353 37 H 8.927045 2.488275 4.910695 4.842973 1.770641 38 H 8.871893 4.030606 2.556264 3.492482 3.460928 39 H 10.548431 4.305990 4.500184 4.654839 3.450991 40 H 13.998405 4.536577 6.139073 4.710531 6.444422 41 H 13.012158 5.804868 6.568287 6.208437 5.485021 42 H 12.178138 4.673643 3.657895 2.545974 6.691849 43 H 6.609496 5.158266 4.582944 5.180802 5.962470 44 H 11.677622 6.869047 4.780559 5.186979 7.116395 45 H 4.580252 6.830696 5.826942 6.884905 6.738828 46 H 4.594723 5.572363 4.845223 6.205077 3.668136 47 H 2.673767 8.947245 7.720375 9.026903 8.207979 48 H 2.673188 8.047252 7.026954 8.539549 5.964918 36 37 38 39 40 36 H 0.000000 37 H 1.771242 0.000000 38 H 3.965926 4.802748 0.000000 39 H 3.108374 4.641065 2.386884 0.000000 40 H 4.954692 6.190294 5.999241 4.953061 0.000000 41 H 4.474265 6.240881 4.723654 2.500187 4.299881 42 H 6.160011 6.977827 4.552080 5.274137 4.176997 43 H 6.856756 5.697830 6.556763 8.253469 9.365465 44 H 7.137432 8.290729 3.751128 4.563364 6.645168 45 H 8.031706 6.813433 7.359742 9.208314 11.167594 46 H 5.406789 4.674959 4.697080 6.080981 9.576799 47 H 9.741021 8.540843 8.813336 10.688196 13.296060 48 H 7.736725 6.971395 6.764783 8.163492 12.010775 41 42 43 44 45 41 H 0.000000 42 H 6.040623 0.000000 43 H 10.421779 7.514209 0.000000 44 H 5.471622 4.164670 9.283027 0.000000 45 H 11.574652 9.173089 2.216935 10.166678 0.000000 46 H 8.514874 8.381640 4.798642 8.123434 4.297262 47 H 13.150180 11.230666 4.671950 11.557781 2.455153 48 H 10.571151 10.613574 6.336105 9.821884 4.959022 46 47 48 46 H 0.000000 47 H 4.958255 0.000000 48 H 2.479936 4.304944 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936198 0.0605982 0.0594462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.2825630951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= 0.000081 -0.000162 0.000074 Rot= 1.000000 -0.000131 -0.000005 0.000004 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1198 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3535 234. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759443 A.U. after 8 cycles NFock= 8 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 -0.000040551 -0.000002646 -0.000051503 2 9 -0.000004716 -0.000012804 -0.000016838 3 9 -0.000029665 0.000000196 -0.000005566 4 8 -0.000020931 0.000029275 -0.000027489 5 7 -0.000068703 0.000014233 0.000031717 6 7 0.000006136 0.000011585 0.000033539 7 7 -0.000020231 -0.000000491 -0.000013794 8 7 0.000036136 -0.000013204 -0.000011387 9 7 -0.000043483 -0.000012923 0.000024594 10 6 0.000040778 -0.000039718 0.000030655 11 6 0.000000269 0.000057189 -0.000014068 12 6 0.000025368 0.000009492 -0.000008692 13 6 -0.000023450 0.000013074 -0.000067263 14 6 0.000010074 -0.000013114 -0.000009241 15 6 0.000022694 -0.000005447 0.000022334 16 6 0.000016984 -0.000004937 0.000048849 17 6 0.000038014 -0.000000599 0.000057594 18 6 -0.000021706 0.000005606 -0.000015460 19 6 -0.000020743 0.000008356 -0.000029971 20 6 -0.000043576 -0.000014417 -0.000000145 21 6 0.000084763 -0.000031547 0.000020089 22 6 0.000013985 -0.000011759 0.000018074 23 6 0.000054555 0.000012437 -0.000006613 24 6 0.000016577 -0.000000087 -0.000008485 25 6 -0.000001631 0.000024073 -0.000016162 26 6 0.000002977 0.000006397 -0.000035995 27 6 -0.000010357 -0.000004387 0.000008529 28 6 -0.000046830 -0.000009026 -0.000021030 29 6 0.000014822 0.000000038 0.000050717 30 6 -0.000005335 -0.000004274 0.000005097 31 6 0.000074157 0.000031161 -0.000035135 32 1 -0.000015431 -0.000018553 0.000020774 33 1 0.000001040 0.000000532 0.000019164 34 1 -0.000015225 -0.000017100 -0.000003229 35 1 -0.000007312 0.000004512 0.000007322 36 1 -0.000009119 0.000004122 -0.000009893 37 1 -0.000001612 -0.000006383 -0.000008169 38 1 -0.000007184 -0.000004219 -0.000002888 39 1 0.000012082 0.000006070 -0.000000409 40 1 0.000005133 -0.000003060 -0.000001461 41 1 0.000003689 0.000007234 0.000003599 42 1 -0.000027094 -0.000023511 0.000003112 43 1 0.000010597 -0.000003593 -0.000006002 44 1 -0.000004346 0.000012494 0.000000980 45 1 -0.000009013 -0.000008725 0.000020483 46 1 -0.000009097 0.000002760 0.000004168 47 1 0.000011810 0.000000340 0.000000317 48 1 0.000004700 0.000005350 -0.000004817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084763 RMS 0.000023621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071881 RMS 0.000013317 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= -1.46D-07 DEPred=-1.71D-07 R= 8.53D-01 Trust test= 8.53D-01 RLast= 1.03D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00092 0.00288 0.00459 0.00499 0.00720 Eigenvalues --- 0.00971 0.01069 0.01278 0.01510 0.01565 Eigenvalues --- 0.01740 0.01789 0.01804 0.02016 0.02031 Eigenvalues --- 0.02041 0.02116 0.02125 0.02142 0.02157 Eigenvalues --- 0.02171 0.02172 0.02190 0.02207 0.02213 Eigenvalues --- 0.02233 0.02240 0.02258 0.02261 0.02272 Eigenvalues --- 0.02357 0.02452 0.02464 0.02633 0.02701 Eigenvalues --- 0.02943 0.03086 0.03928 0.04895 0.05089 Eigenvalues --- 0.05432 0.05649 0.05675 0.05848 0.05927 Eigenvalues --- 0.06841 0.07531 0.07885 0.09298 0.12654 Eigenvalues --- 0.14976 0.15919 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16013 Eigenvalues --- 0.16021 0.16075 0.16147 0.16225 0.16999 Eigenvalues --- 0.17292 0.19095 0.19672 0.21993 0.22334 Eigenvalues --- 0.22606 0.22926 0.23328 0.23640 0.23816 Eigenvalues --- 0.24239 0.24399 0.24702 0.24889 0.25002 Eigenvalues --- 0.25039 0.25171 0.25580 0.25914 0.27334 Eigenvalues --- 0.27702 0.28695 0.29077 0.29916 0.30777 Eigenvalues --- 0.31736 0.32415 0.33562 0.33809 0.34371 Eigenvalues --- 0.34465 0.34536 0.34640 0.34906 0.35331 Eigenvalues --- 0.35372 0.35408 0.35484 0.35510 0.35609 Eigenvalues --- 0.35673 0.35827 0.35908 0.36336 0.36555 Eigenvalues --- 0.36662 0.39593 0.41420 0.41990 0.42232 Eigenvalues --- 0.43022 0.43551 0.44940 0.45415 0.46098 Eigenvalues --- 0.46711 0.47028 0.47101 0.47534 0.47958 Eigenvalues --- 0.48059 0.48534 0.49185 0.50840 0.51910 Eigenvalues --- 0.52662 0.52996 0.55099 0.55672 0.60127 Eigenvalues --- 0.61619 0.65235 1.23365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.09209660D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53923 -0.18827 -0.82016 -0.00007 0.80737 RFO-DIIS coefs: -0.55375 0.21565 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00164718 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31919 -0.00004 -0.00008 -0.00006 -0.00014 3.31905 R2 3.23285 0.00002 0.00001 0.00004 0.00005 3.23290 R3 2.56540 -0.00001 -0.00004 -0.00000 -0.00005 2.56536 R4 2.53913 0.00003 0.00009 -0.00001 0.00009 2.53921 R5 2.66759 0.00002 0.00005 -0.00003 0.00002 2.66761 R6 1.84053 -0.00000 0.00002 -0.00001 0.00000 1.84053 R7 2.57185 0.00004 0.00004 0.00002 0.00006 2.57191 R8 2.73744 -0.00001 0.00010 -0.00007 0.00003 2.73747 R9 2.54371 -0.00007 -0.00011 -0.00003 -0.00014 2.54357 R10 2.45841 -0.00002 -0.00001 -0.00000 -0.00002 2.45839 R11 2.60370 -0.00003 -0.00003 -0.00002 -0.00004 2.60365 R12 2.50956 -0.00001 -0.00002 0.00001 -0.00001 2.50955 R13 2.50366 0.00002 0.00004 -0.00001 0.00003 2.50369 R14 2.56153 -0.00001 -0.00002 0.00001 -0.00000 2.56153 R15 2.20978 -0.00005 -0.00003 -0.00001 -0.00003 2.20975 R16 2.94517 -0.00004 -0.00013 -0.00001 -0.00014 2.94503 R17 2.92157 -0.00002 -0.00002 -0.00006 -0.00008 2.92149 R18 2.89026 -0.00001 -0.00004 0.00003 -0.00001 2.89026 R19 2.88147 0.00001 -0.00000 0.00004 0.00003 2.88150 R20 2.83704 -0.00000 -0.00004 0.00002 -0.00002 2.83702 R21 2.07109 0.00003 0.00005 -0.00000 0.00005 2.07114 R22 2.06699 0.00000 0.00000 0.00000 0.00000 2.06700 R23 2.06118 0.00001 0.00005 -0.00002 0.00003 2.06121 R24 2.63612 0.00001 0.00000 0.00005 0.00005 2.63617 R25 2.63933 -0.00006 -0.00008 -0.00003 -0.00011 2.63922 R26 2.06158 -0.00001 -0.00003 0.00001 -0.00002 2.06155 R27 2.06544 0.00001 0.00004 -0.00001 0.00004 2.06548 R28 2.06391 0.00001 0.00002 -0.00001 0.00001 2.06393 R29 2.61722 0.00001 0.00005 -0.00002 0.00003 2.61726 R30 2.62864 0.00002 0.00005 0.00000 0.00005 2.62869 R31 2.04993 0.00001 0.00000 0.00002 0.00002 2.04995 R32 2.60151 0.00001 0.00001 0.00001 0.00002 2.60153 R33 2.76646 0.00000 -0.00003 0.00003 -0.00000 2.76646 R34 2.62188 -0.00001 -0.00005 0.00002 -0.00003 2.62185 R35 2.04611 -0.00000 -0.00001 0.00001 -0.00000 2.04611 R36 2.62047 -0.00003 -0.00004 -0.00001 -0.00005 2.62041 R37 2.04786 -0.00001 -0.00002 0.00000 -0.00001 2.04785 R38 2.04356 0.00002 0.00003 0.00001 0.00004 2.04360 R39 2.04226 0.00000 0.00000 0.00000 0.00001 2.04227 R40 2.65400 -0.00002 -0.00004 0.00001 -0.00003 2.65396 R41 2.65304 -0.00002 -0.00008 0.00003 -0.00005 2.65299 R42 2.04273 0.00001 0.00002 0.00000 0.00002 2.04275 R43 2.61435 -0.00001 0.00001 -0.00003 -0.00001 2.61433 R44 2.05144 0.00002 0.00005 -0.00000 0.00005 2.05149 R45 2.61658 0.00001 0.00004 -0.00002 0.00002 2.61660 R46 2.04942 0.00001 0.00003 -0.00001 0.00001 2.04943 R47 2.65461 -0.00002 -0.00005 0.00002 -0.00003 2.65458 R48 2.04995 0.00001 0.00001 0.00001 0.00002 2.04997 R49 2.65232 -0.00002 -0.00003 0.00000 -0.00003 2.65229 R50 2.05023 0.00001 -0.00000 0.00002 0.00001 2.05025 R51 2.69021 0.00004 0.00008 -0.00001 0.00007 2.69028 A1 1.55748 0.00000 0.00001 0.00001 0.00002 1.55750 A2 1.86491 -0.00000 0.00007 -0.00009 -0.00002 1.86489 A3 2.09076 -0.00000 0.00003 0.00000 0.00004 2.09080 A4 1.91183 0.00001 -0.00004 0.00009 0.00005 1.91189 A5 2.26780 -0.00001 0.00003 -0.00008 -0.00005 2.26776 A6 1.95133 0.00001 -0.00000 -0.00001 -0.00001 1.95132 A7 1.77993 0.00001 0.00005 -0.00006 -0.00000 1.77993 A8 1.78509 0.00004 0.00002 0.00005 0.00006 1.78515 A9 1.86425 0.00003 0.00006 0.00009 0.00015 1.86440 A10 1.89848 0.00000 0.00019 -0.00008 0.00011 1.89860 A11 1.93342 -0.00002 0.00006 -0.00025 -0.00019 1.93323 A12 1.92273 -0.00002 -0.00002 0.00006 0.00005 1.92278 A13 1.91467 0.00000 -0.00003 0.00013 0.00010 1.91477 A14 1.92923 0.00001 -0.00025 0.00004 -0.00021 1.92902 A15 1.93776 -0.00000 -0.00008 0.00005 -0.00004 1.93773 A16 1.95749 -0.00001 0.00004 0.00001 0.00005 1.95754 A17 1.84962 0.00001 0.00011 -0.00004 0.00007 1.84970 A18 1.92939 0.00002 0.00014 -0.00002 0.00012 1.92951 A19 1.90749 -0.00001 -0.00013 0.00003 -0.00010 1.90738 A20 1.87891 -0.00001 -0.00009 -0.00002 -0.00011 1.87880 A21 1.93275 -0.00001 0.00010 -0.00016 -0.00005 1.93270 A22 1.90005 -0.00000 0.00003 0.00004 0.00007 1.90012 A23 1.87603 0.00001 -0.00010 0.00003 -0.00007 1.87595 A24 1.89680 0.00002 0.00021 0.00006 0.00027 1.89707 A25 1.95747 -0.00001 -0.00027 0.00002 -0.00025 1.95722 A26 1.89979 -0.00000 0.00003 0.00001 0.00004 1.89982 A27 2.14084 0.00001 -0.00009 0.00013 0.00004 2.14088 A28 2.11277 -0.00002 0.00006 -0.00015 -0.00009 2.11267 A29 2.02954 0.00001 0.00002 0.00002 0.00005 2.02959 A30 1.92556 -0.00001 0.00000 -0.00002 -0.00001 1.92554 A31 1.93261 -0.00000 -0.00004 -0.00001 -0.00005 1.93256 A32 1.92727 0.00001 0.00007 0.00000 0.00007 1.92734 A33 1.89515 0.00000 -0.00005 0.00000 -0.00004 1.89511 A34 1.89193 0.00000 0.00003 0.00002 0.00005 1.89198 A35 1.89028 -0.00000 -0.00001 0.00000 -0.00001 1.89027 A36 1.98675 0.00001 0.00002 0.00001 0.00003 1.98678 A37 2.11170 -0.00002 -0.00015 0.00000 -0.00015 2.11155 A38 2.18472 0.00002 0.00013 -0.00002 0.00011 2.18484 A39 2.07735 0.00002 -0.00000 0.00009 0.00009 2.07744 A40 2.04513 0.00001 0.00004 -0.00004 -0.00000 2.04513 A41 2.16063 -0.00002 -0.00004 -0.00005 -0.00009 2.16054 A42 2.13346 0.00000 0.00000 0.00002 0.00002 2.13348 A43 2.05651 -0.00001 0.00004 -0.00006 -0.00001 2.05650 A44 2.09320 0.00001 -0.00005 0.00004 -0.00001 2.09319 A45 2.00099 -0.00000 -0.00001 0.00002 0.00001 2.00100 A46 2.08155 -0.00001 -0.00007 0.00002 -0.00005 2.08150 A47 2.20064 0.00001 0.00007 -0.00004 0.00004 2.20068 A48 2.04550 0.00001 0.00000 0.00003 0.00003 2.04553 A49 2.11310 -0.00001 -0.00005 -0.00002 -0.00007 2.11303 A50 2.12458 0.00000 0.00005 -0.00001 0.00004 2.12462 A51 2.06663 -0.00001 -0.00002 -0.00003 -0.00004 2.06659 A52 2.12233 0.00000 -0.00001 0.00000 -0.00000 2.12233 A53 2.09422 0.00000 0.00002 0.00003 0.00005 2.09427 A54 1.93166 -0.00002 0.00002 -0.00007 -0.00005 1.93162 A55 2.13609 0.00002 0.00010 0.00003 0.00012 2.13622 A56 2.21537 0.00000 -0.00012 0.00005 -0.00007 2.21530 A57 1.92819 -0.00002 -0.00002 -0.00003 -0.00005 1.92814 A58 2.10425 0.00002 0.00005 0.00006 0.00011 2.10435 A59 2.25068 -0.00000 -0.00003 -0.00002 -0.00005 2.25063 A60 2.06831 -0.00001 -0.00001 -0.00002 -0.00003 2.06828 A61 2.08428 0.00000 -0.00001 0.00001 0.00000 2.08428 A62 2.13059 0.00000 0.00002 0.00001 0.00003 2.13063 A63 2.12166 0.00001 0.00007 -0.00004 0.00002 2.12168 A64 2.09164 -0.00000 -0.00003 0.00002 -0.00001 2.09163 A65 2.06988 -0.00000 -0.00003 0.00002 -0.00001 2.06987 A66 2.01600 -0.00004 -0.00006 -0.00000 -0.00006 2.01593 A67 2.11528 0.00002 0.00007 -0.00001 0.00006 2.11534 A68 2.15187 0.00002 -0.00001 0.00001 0.00000 2.15187 A69 2.11162 0.00000 0.00001 -0.00000 0.00001 2.11163 A70 2.09739 -0.00001 -0.00003 -0.00001 -0.00005 2.09734 A71 2.07417 0.00001 0.00003 0.00001 0.00004 2.07421 A72 2.11097 -0.00001 0.00001 -0.00003 -0.00002 2.11095 A73 2.07294 -0.00001 -0.00003 0.00001 -0.00002 2.07291 A74 2.09928 0.00001 0.00003 0.00002 0.00005 2.09932 A75 2.09274 0.00002 0.00006 -0.00001 0.00005 2.09279 A76 2.10037 0.00000 0.00001 0.00001 0.00002 2.10038 A77 2.09008 -0.00002 -0.00007 0.00001 -0.00006 2.09002 A78 2.09313 0.00002 0.00005 0.00001 0.00006 2.09319 A79 2.10080 -0.00001 -0.00001 -0.00002 -0.00003 2.10077 A80 2.08926 -0.00001 -0.00005 0.00001 -0.00004 2.08922 A81 2.08802 -0.00003 -0.00009 0.00001 -0.00008 2.08794 A82 2.09698 0.00001 0.00006 -0.00002 0.00005 2.09703 A83 2.09818 0.00001 0.00003 0.00000 0.00003 2.09822 A84 3.14186 -0.00000 -0.00059 0.00068 0.00009 3.14195 A85 3.14198 0.00001 0.00004 0.00024 0.00028 3.14227 D1 0.00806 -0.00001 -0.00003 -0.00021 -0.00025 0.00781 D2 -3.12857 -0.00000 0.00008 -0.00017 -0.00009 -3.12866 D3 -0.00667 0.00000 0.00004 0.00015 0.00018 -0.00648 D4 -3.13700 0.00000 -0.00004 0.00008 0.00004 -3.13696 D5 -2.87590 -0.00000 0.00043 -0.00031 0.00012 -2.87577 D6 -0.80095 -0.00001 0.00055 -0.00022 0.00032 -0.80062 D7 1.32287 -0.00001 0.00040 -0.00038 0.00002 1.32289 D8 3.00328 0.00000 0.00022 0.00001 0.00023 3.00352 D9 0.01628 0.00001 0.00006 -0.00007 -0.00001 0.01627 D10 -1.03745 -0.00001 0.00018 0.00001 0.00019 -1.03726 D11 1.04688 0.00001 0.00053 0.00001 0.00054 1.04742 D12 3.10202 0.00001 0.00052 0.00006 0.00058 3.10260 D13 1.91375 -0.00001 0.00037 0.00013 0.00050 1.91425 D14 -2.28510 0.00001 0.00072 0.00013 0.00085 -2.28425 D15 -0.22996 0.00001 0.00071 0.00018 0.00089 -0.22907 D16 -0.02314 -0.00000 -0.00003 0.00005 0.00002 -0.02312 D17 3.12879 -0.00002 -0.00016 -0.00019 -0.00035 3.12844 D18 -2.98958 -0.00000 -0.00021 -0.00005 -0.00026 -2.98984 D19 0.16236 -0.00001 -0.00035 -0.00029 -0.00064 0.16172 D20 -0.00698 0.00000 0.00002 0.00022 0.00023 -0.00675 D21 3.12941 0.00000 -0.00010 0.00017 0.00006 3.12947 D22 0.00169 -0.00000 0.00002 -0.00010 -0.00009 0.00160 D23 3.14000 -0.00000 -0.00006 -0.00013 -0.00020 3.13980 D24 -0.00481 -0.00000 -0.00008 0.00007 -0.00000 -0.00481 D25 3.12804 -0.00000 -0.00004 0.00004 0.00000 3.12804 D26 0.01858 0.00000 -0.00002 -0.00001 -0.00002 0.01856 D27 -3.13393 0.00001 0.00013 0.00024 0.00037 -3.13356 D28 -0.00839 0.00000 0.00006 -0.00005 0.00002 -0.00837 D29 -3.14103 -0.00000 0.00002 -0.00001 0.00001 -3.14102 D30 -0.94628 0.00000 0.00031 0.00022 0.00053 -0.94575 D31 1.22191 0.00002 0.00046 0.00023 0.00069 1.22260 D32 -3.01567 0.00001 0.00045 0.00018 0.00063 -3.01503 D33 -3.00539 -0.00001 0.00006 0.00022 0.00028 -3.00511 D34 -0.83720 0.00001 0.00021 0.00023 0.00044 -0.83676 D35 1.20840 -0.00000 0.00020 0.00019 0.00038 1.20879 D36 1.15022 -0.00001 0.00040 0.00004 0.00045 1.15067 D37 -2.96478 0.00001 0.00055 0.00006 0.00061 -2.96417 D38 -0.91917 -0.00000 0.00054 0.00001 0.00055 -0.91862 D39 1.28344 -0.00002 -0.00058 -0.00000 -0.00058 1.28286 D40 -0.80285 -0.00002 -0.00082 0.00001 -0.00081 -0.80365 D41 -2.90405 -0.00002 -0.00082 -0.00006 -0.00088 -2.90493 D42 -2.96185 0.00001 -0.00040 0.00009 -0.00031 -2.96216 D43 1.23504 0.00001 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0.00014 0.00054 1.05307 D62 -1.04103 0.00000 0.00039 0.00014 0.00053 -1.04050 D63 1.77934 0.00000 0.00097 0.00012 0.00108 1.78042 D64 -1.35671 0.00000 0.00109 0.00017 0.00126 -1.35544 D65 -2.33101 0.00000 0.00099 0.00017 0.00116 -2.32985 D66 0.81613 0.00001 0.00111 0.00022 0.00134 0.81747 D67 -0.24867 0.00000 0.00086 0.00018 0.00103 -0.24764 D68 2.89847 0.00001 0.00098 0.00023 0.00121 2.89968 D69 0.00088 -0.00001 -0.00035 -0.00010 -0.00045 0.00044 D70 3.12911 -0.00000 -0.00032 -0.00006 -0.00038 3.12873 D71 -3.13131 -0.00001 -0.00010 0.00002 -0.00008 -3.13139 D72 -0.00309 -0.00000 -0.00007 0.00006 -0.00001 -0.00310 D73 -3.13176 0.00000 0.00031 0.00003 0.00034 -3.13142 D74 0.01602 0.00000 0.00034 0.00000 0.00034 0.01636 D75 0.00060 0.00000 0.00006 -0.00009 -0.00002 0.00057 D76 -3.13481 0.00000 0.00010 -0.00012 -0.00002 -3.13483 D77 3.13214 0.00001 0.00003 0.00003 0.00007 3.13221 D78 -0.00709 0.00000 0.00002 0.00001 0.00003 -0.00706 D79 0.00369 0.00000 0.00000 -0.00001 -0.00000 0.00369 D80 -3.13555 -0.00000 -0.00001 -0.00003 -0.00004 -3.13559 D81 0.00108 0.00000 0.00001 0.00006 0.00007 0.00115 D82 -3.14038 -0.00000 -0.00008 0.00002 -0.00006 -3.14044 D83 3.13636 0.00000 -0.00003 0.00009 0.00006 3.13642 D84 -0.00510 -0.00000 -0.00011 0.00005 -0.00006 -0.00516 D85 0.00440 -0.00000 -0.00004 -0.00006 -0.00010 0.00430 D86 3.13353 -0.00000 0.00005 0.00001 0.00006 3.13360 D87 -3.13364 0.00000 0.00005 -0.00003 0.00002 -3.13363 D88 -0.00452 0.00000 0.00014 0.00005 0.00018 -0.00433 D89 -3.13993 0.00000 0.00064 0.00003 0.00067 -3.13926 D90 0.00139 0.00000 0.00064 -0.00002 0.00062 0.00201 D91 -0.00203 -0.00000 0.00055 -0.00001 0.00054 -0.00148 D92 3.13929 -0.00000 0.00055 -0.00005 0.00050 3.13978 D93 3.14103 0.00000 0.00005 0.00003 0.00008 3.14110 D94 -0.00181 0.00000 0.00007 -0.00003 0.00005 -0.00176 D95 -0.00294 0.00000 0.00006 0.00005 0.00011 -0.00283 D96 3.13741 0.00000 0.00009 -0.00000 0.00008 3.13750 D97 3.13988 -0.00000 -0.00005 -0.00005 -0.00011 3.13977 D98 -0.00046 -0.00000 -0.00008 0.00000 -0.00008 -0.00054 D99 -0.00184 0.00000 0.00003 -0.00001 0.00001 -0.00183 D100 3.14101 0.00000 0.00000 0.00004 0.00004 3.14105 D101 3.14010 -0.00000 -0.00001 -0.00002 -0.00002 3.14008 D102 -0.00140 -0.00000 0.00008 -0.00000 0.00007 -0.00132 D103 -0.00122 -0.00000 0.00000 0.00002 0.00002 -0.00119 D104 3.14047 0.00000 0.00008 0.00004 0.00012 3.14059 D105 -3.13979 0.00000 0.00000 0.00002 0.00002 -3.13976 D106 0.00215 0.00000 0.00003 0.00002 0.00005 0.00220 D107 0.00154 0.00000 -0.00000 -0.00002 -0.00002 0.00151 D108 -3.13971 0.00000 0.00002 -0.00002 0.00000 -3.13971 D109 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D110 -3.14123 0.00000 0.00003 -0.00001 0.00002 -3.14121 D111 3.14153 -0.00000 -0.00008 -0.00002 -0.00010 3.14143 D112 0.00027 -0.00000 -0.00005 -0.00002 -0.00007 0.00019 D113 -0.00066 -0.00000 0.00000 0.00000 0.00001 -0.00066 D114 3.14094 -0.00000 0.00001 -0.00000 0.00001 3.14095 D115 3.14059 -0.00000 -0.00002 -0.00000 -0.00002 3.14056 D116 -0.00099 -0.00000 -0.00001 -0.00001 -0.00002 -0.00102 D117 0.00087 -0.00000 -0.00000 -0.00001 -0.00001 0.00086 D118 -3.14059 -0.00000 0.00001 -0.00000 0.00000 -3.14059 D119 -3.14105 -0.00000 -0.00003 -0.00001 -0.00004 -3.14109 D120 0.00067 -0.00000 -0.00002 -0.00000 -0.00002 0.00064 D121 -0.00056 0.00000 0.00000 0.00001 0.00001 -0.00054 D122 3.14091 0.00000 -0.00001 0.00000 -0.00000 3.14090 D123 3.14102 0.00000 -0.00001 0.00002 0.00001 3.14103 D124 -0.00070 0.00000 -0.00002 0.00001 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000072 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.008298 0.000006 NO RMS Displacement 0.001647 0.000004 NO Predicted change in Energy=-8.049780D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758493 -1.458905 2.590945 2 9 0 -3.560455 -1.036330 1.723677 3 9 0 -6.949625 -0.993032 -1.514272 4 8 0 -0.808475 0.393200 -1.199760 5 7 0 -2.251800 1.997252 0.862775 6 7 0 1.599678 -1.025240 0.197584 7 7 0 -2.028284 2.788895 -0.221498 8 7 0 -3.933511 3.410659 0.843703 9 7 0 8.790634 0.595158 -1.733023 10 6 0 -1.523002 -0.147303 -0.108876 11 6 0 -0.842829 -1.503188 0.248456 12 6 0 -1.423149 0.829998 1.084851 13 6 0 -2.986070 -0.387381 -0.484426 14 6 0 -0.758637 -2.411688 -0.973278 15 6 0 0.515904 -1.311879 0.857640 16 6 0 -3.939154 -0.818943 0.438294 17 6 0 -3.440451 -0.169543 -1.786967 18 6 0 2.688273 -0.896619 1.032290 19 6 0 -5.272266 -1.029491 0.127348 20 6 0 -4.767670 -0.368480 -2.152907 21 6 0 -3.393993 2.373642 1.467295 22 6 0 2.415076 -1.095182 2.366891 23 6 0 -5.662180 -0.796423 -1.183604 24 6 0 3.996374 -0.576663 0.458143 25 6 0 -3.066026 3.616369 -0.177344 26 6 0 5.138457 -0.437205 1.263488 27 6 0 4.126900 -0.402783 -0.928821 28 6 0 6.369269 -0.136365 0.708042 29 6 0 5.353484 -0.101870 -1.496436 30 6 0 6.487933 0.033948 -0.681278 31 6 0 7.752223 0.342408 -1.258474 32 1 0 -1.482988 -1.971845 1.004614 33 1 0 -0.382439 1.149814 1.189998 34 1 0 -1.747071 0.371244 2.019914 35 1 0 -0.116366 -1.965399 -1.733830 36 1 0 -1.749850 -2.572268 -1.404980 37 1 0 -0.342932 -3.383383 -0.697850 38 1 0 -1.063760 1.330647 -1.267832 39 1 0 -2.718695 0.160368 -2.526554 40 1 0 -5.976274 -1.360016 0.880662 41 1 0 -5.108840 -0.197245 -3.167121 42 1 0 -3.775920 1.873812 2.346943 43 1 0 3.088690 -1.057783 3.211170 44 1 0 -3.188452 4.400682 -0.911087 45 1 0 5.066511 -0.565306 2.339100 46 1 0 3.246440 -0.508084 -1.553213 47 1 0 7.244745 -0.031368 1.339943 48 1 0 5.443676 0.029934 -2.569561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425386 0.000000 3 F 8.745567 4.687501 0.000000 4 O 4.500570 4.261858 6.303513 0.000000 5 N 4.898312 3.414140 6.054892 2.984999 0.000000 6 N 2.573680 5.381083 8.719064 3.124699 4.940832 7 N 5.806873 4.556710 6.339861 2.860819 1.360995 8 N 6.984298 4.548543 5.835193 4.800693 2.196870 9 N 9.350463 12.929035 15.821693 9.616031 11.429759 10 C 3.770220 2.880943 5.669094 1.411637 2.464623 11 C 2.837860 3.127255 6.376553 2.386378 3.823044 12 C 3.502422 2.908497 6.373446 2.405840 1.448607 13 C 4.962642 2.372082 4.139706 2.421348 2.835591 14 C 3.989131 4.124968 6.374449 2.814458 5.003936 15 C 1.756364 4.176440 7.839755 2.982309 4.313995 16 C 5.206856 1.357528 3.592458 3.735460 3.310332 17 C 6.201589 3.618058 3.614803 2.754775 3.623400 18 C 2.543545 6.288413 9.969120 4.344299 5.727787 19 C 6.528688 2.340643 2.347292 4.869363 4.338806 20 C 7.364213 4.114765 2.357721 4.142929 4.584826 21 C 5.761436 3.423646 5.732954 4.209541 1.346001 22 C 1.710778 6.010338 10.137628 5.032650 5.797003 23 C 7.477376 3.595426 1.343693 4.997390 4.860347 24 C 3.976313 7.675841 11.130080 5.174539 6.769671 25 C 6.931722 5.050341 6.173839 4.065795 2.089581 26 C 4.689359 8.731654 12.415580 6.490236 7.791216 27 C 4.985008 8.156749 11.107680 5.006489 7.046829 28 C 6.064259 10.022019 13.530170 7.445815 8.882516 29 C 6.297791 9.523689 12.335355 6.188930 8.234837 30 C 6.764801 10.387464 13.502464 7.323623 9.089642 31 C 8.183826 11.780103 14.764592 8.561050 10.359473 32 H 2.793527 2.389165 6.098113 3.302676 4.045358 33 H 3.173294 3.894075 7.418409 2.542620 2.078397 34 H 3.154897 2.314602 6.435704 3.353766 2.058549 35 H 4.441350 4.967823 6.905587 2.515399 5.196637 36 H 4.847554 3.927581 5.435402 3.118061 5.125932 37 H 3.966475 4.660998 7.073098 3.838127 5.918662 38 H 5.098271 4.559078 6.332742 0.973967 2.528890 39 H 6.395443 4.495010 4.500646 2.337420 3.883257 40 H 6.949240 2.579075 2.611092 5.840211 5.014307 41 H 8.317013 5.198218 2.598784 4.765739 5.405420 42 H 5.632712 2.983925 5.761959 4.855619 2.130946 43 H 2.444462 6.813532 11.095123 6.062141 6.585516 44 H 7.885263 6.053220 6.603211 4.669854 3.130556 45 H 4.406922 8.661706 12.626122 6.925152 7.893282 46 H 4.926254 7.573036 10.207665 4.168882 6.507253 47 H 6.758279 10.858617 14.510393 8.454863 9.722518 48 H 7.127300 10.032108 12.480145 6.410750 8.652839 6 7 8 9 10 6 N 0.000000 7 N 5.280660 0.000000 8 N 7.121156 2.269611 0.000000 9 N 7.619894 11.142091 13.284218 0.000000 10 C 3.258194 2.981485 4.401937 10.467101 0.000000 11 C 2.489350 4.477515 5.835455 10.056487 1.558444 12 C 3.656041 2.431053 3.608308 10.597968 1.545986 13 C 4.679859 3.327945 4.133604 11.883397 1.529458 14 C 2.975702 5.405852 6.876116 10.040264 2.541434 15 C 1.300923 4.945076 6.488440 8.878034 2.539198 16 C 5.547897 4.135607 4.248991 12.990835 2.566765 17 C 5.483937 3.632804 4.470054 12.255086 2.548155 18 C 1.377794 6.115629 7.901661 6.863757 4.427028 19 C 6.872304 5.022468 4.692586 14.278152 3.858890 20 C 6.819037 4.604736 4.894628 13.598989 3.841204 21 C 6.172626 2.211248 1.324898 12.722821 3.512845 22 C 2.318547 6.444321 7.932672 7.766227 4.747248 23 C 7.395581 5.194742 4.979739 14.530044 4.325412 24 C 2.452195 6.934364 8.884283 5.399936 5.565013 25 C 6.591957 1.327994 1.355501 12.334027 4.068271 26 C 3.742311 7.998442 9.863209 4.835623 6.807530 27 C 2.836035 6.969463 9.091448 4.836636 5.714803 28 C 4.878490 8.940922 10.897113 3.515243 7.934445 29 C 4.220590 8.029476 10.201098 3.515085 7.015230 30 C 5.078318 8.962537 11.060481 2.592982 8.033404 31 C 6.468723 10.135035 12.263348 1.169349 9.359017 32 H 3.324182 4.946246 5.916275 10.937617 2.137853 33 H 3.105565 2.718035 4.223915 9.643494 2.161127 34 H 4.058544 3.308784 3.924544 11.188293 2.202463 35 H 2.749376 5.342836 7.079285 9.267746 2.815062 36 H 4.022542 5.497293 6.754286 11.010995 2.758950 37 H 3.183767 6.415944 7.837579 10.016107 3.494520 38 H 3.845979 2.037549 4.125591 9.892747 1.933499 39 H 5.241655 3.563581 4.837231 11.544843 2.714685 40 H 7.614048 5.832225 5.189758 15.123347 4.720327 41 H 7.550565 5.204186 5.521330 13.995711 4.713130 42 H 6.474666 3.238595 2.155566 13.274010 3.897638 43 H 3.361534 7.263854 8.653507 7.725893 5.754944 44 H 7.320927 2.102232 2.148149 12.595877 4.909321 45 H 4.100800 8.254904 9.952131 5.638967 7.041946 46 H 2.458570 6.361309 8.523700 5.655755 4.996384 47 H 5.844617 9.817386 11.706718 3.496487 8.887402 48 H 4.852505 8.303942 10.536191 3.495912 7.390602 11 12 13 14 15 11 C 0.000000 12 C 2.545601 0.000000 13 C 2.524999 2.527323 0.000000 14 C 1.524826 3.896922 3.049303 0.000000 15 C 1.501286 2.898135 3.862597 2.487226 0.000000 16 C 3.176706 3.076901 1.395000 3.826887 4.501819 17 C 3.559381 3.649100 1.396614 3.589071 4.894039 18 C 3.667561 4.459570 5.895585 4.266020 2.218588 19 C 4.456340 4.380663 2.452196 4.847133 5.840888 20 C 4.739038 4.806792 2.440960 4.651727 6.153823 21 C 4.798314 2.532454 3.405710 5.983383 5.407590 22 C 3.907452 4.481285 6.148444 4.791907 2.435499 23 C 5.077052 5.075482 2.796021 5.167016 6.526951 24 C 4.931562 5.634065 7.048317 5.293997 3.579638 25 C 5.597658 3.472181 4.016305 6.503462 6.179727 26 C 6.159739 6.685236 8.310572 6.608889 4.722051 27 C 5.224469 6.031390 7.126855 5.282627 4.130035 28 C 7.354847 7.861146 9.434370 7.668831 5.972109 29 C 6.588068 7.311236 8.405584 6.554920 5.514343 30 C 7.547666 8.144822 9.485409 7.653703 6.312262 31 C 8.919192 9.482424 10.790860 8.949922 7.718738 32 H 1.096001 2.803630 2.643297 2.151791 2.110148 33 H 2.852522 1.093808 3.456234 4.183967 2.641479 34 H 2.732986 1.090744 2.895228 4.204867 3.050383 35 H 2.161214 4.179340 3.505189 1.090928 2.746374 36 H 2.167826 4.228641 2.673835 1.093003 3.441173 37 H 2.163452 4.700794 4.000969 1.092182 2.729153 38 H 3.221578 2.432062 2.694554 3.766289 3.741111 39 H 3.739917 3.894752 2.131152 3.587474 4.907434 40 H 5.174209 5.056560 3.427945 5.636209 6.492397 41 H 5.618764 5.720036 3.426246 5.351726 7.005630 42 H 4.940728 2.866697 3.708571 6.204302 5.548549 43 H 4.942965 5.333070 7.142098 5.843337 3.496126 44 H 6.457722 4.455317 4.811293 7.232997 7.034486 45 H 6.338037 6.755420 8.535104 6.950778 4.843565 46 H 4.578030 5.527649 6.324638 4.472211 3.730164 47 H 8.292554 8.714323 10.398300 8.664354 6.866559 48 H 7.057750 7.819726 8.693823 6.854073 6.150537 16 17 18 19 20 16 C 0.000000 17 C 2.371120 0.000000 18 C 6.654447 6.785139 0.000000 19 C 1.384993 2.785616 8.012912 0.000000 20 C 2.757476 1.391042 8.124992 2.427162 0.000000 21 C 3.398329 4.130396 6.919378 4.111530 4.744690 22 C 6.646205 7.238684 1.376671 8.007190 8.517541 23 C 2.366406 2.386022 8.640040 1.387426 1.386662 24 C 7.939250 7.778986 1.463948 9.285589 9.147097 25 C 4.562165 4.130885 7.412303 5.152120 4.762086 26 C 9.123030 9.109038 2.503580 10.489269 10.478922 27 C 8.191668 7.619424 2.481830 9.479060 8.978470 28 C 10.334518 10.122093 3.772645 11.690175 11.500883 29 C 9.518955 8.798994 3.758914 10.789056 10.145925 30 C 10.521644 9.991835 4.270794 11.835837 11.358531 31 C 11.870807 11.216833 5.694416 13.169659 12.571916 32 H 2.771760 3.856537 4.307702 4.002031 4.830098 33 H 4.134160 4.467042 3.693513 5.457930 5.719307 34 H 2.953522 4.201467 4.717537 4.239205 5.204194 35 H 4.543808 3.778553 4.081631 5.560864 4.935625 36 H 3.356317 2.962623 5.333388 4.139518 3.810946 37 H 4.560700 4.594515 4.285509 5.524499 5.548435 38 H 3.974857 2.858099 4.932447 5.022778 4.170052 39 H 3.352446 1.084787 6.558804 3.870360 2.148857 40 H 2.153673 3.868316 8.678255 1.082754 3.412683 41 H 3.841053 2.165436 8.883645 3.401893 1.083674 42 H 3.304620 4.623532 7.154676 3.949027 5.124460 43 H 7.558867 8.270431 2.221221 8.911584 9.537864 44 H 5.443240 4.660218 8.147025 5.908249 5.175032 45 H 9.207573 9.463058 2.733777 10.582893 10.813324 46 H 7.462941 6.699534 2.673450 8.698534 8.037728 47 H 11.247793 11.134185 4.648091 12.615158 12.514462 48 H 9.889655 8.920760 4.628615 11.100771 10.227606 21 22 23 24 25 21 C 0.000000 22 C 6.825489 0.000000 23 C 4.713942 8.828213 0.000000 24 C 8.021235 2.532327 9.799555 0.000000 25 C 2.087288 7.662527 5.217787 8.237891 0.000000 26 C 8.985827 3.011184 11.080210 1.404415 9.263962 27 C 8.367421 3.777761 9.800304 1.403902 8.273843 28 C 10.109296 4.393944 12.197121 2.426302 10.192728 29 C 9.561915 4.954413 11.041971 2.426429 9.298035 30 C 10.379932 5.210991 12.188810 2.806955 10.215958 31 C 11.653062 6.610225 13.462865 4.230587 11.354390 32 H 4.769619 4.221285 4.861642 5.680543 5.927155 33 H 3.262530 3.775073 6.107167 4.763438 3.892962 34 H 2.650912 4.426541 5.191729 6.027007 4.135023 35 H 6.310096 4.897080 5.694322 4.862917 6.502251 36 H 5.951067 5.809941 4.302204 6.361820 6.445047 37 H 6.865869 4.715412 5.934873 5.295618 7.528790 38 H 3.741489 5.585532 5.067246 5.676423 3.228429 39 H 4.615782 7.202627 3.373880 7.385377 4.193253 40 H 4.577392 8.526065 2.162750 10.012286 5.861171 41 H 5.570276 9.383011 2.144654 9.807722 5.258851 42 H 1.081424 6.866131 4.811745 8.365461 3.148408 43 H 7.539294 1.080722 9.795921 2.938456 8.438616 44 H 3.131747 8.505833 5.762247 8.847061 1.080979 45 H 8.998754 2.704006 11.294586 2.164098 9.484569 46 H 7.843670 4.050070 8.920945 2.147710 7.664943 47 H 10.907935 5.050943 13.173546 3.409815 11.041745 48 H 9.994677 5.899734 11.222468 3.410226 9.539405 26 27 28 29 30 26 C 0.000000 27 C 2.414674 0.000000 28 C 1.383446 2.788999 0.000000 29 C 2.788524 1.384646 2.427495 0.000000 30 C 2.413543 2.413812 1.404742 1.403532 0.000000 31 C 3.714817 3.715770 2.451321 2.451113 1.423633 32 H 6.801887 6.137668 8.069379 7.515944 8.390531 33 H 5.744939 5.218630 6.890000 6.456350 7.207554 34 H 6.973970 6.617983 8.237332 7.937659 8.673263 35 H 6.239588 4.592942 7.167396 5.783456 6.980116 36 H 7.689472 6.282482 8.736050 7.521209 8.670477 37 H 6.524755 5.377427 7.587707 6.622328 7.638006 38 H 6.928230 5.482943 7.829823 6.579163 7.684630 39 H 8.743933 7.052097 9.650998 8.141867 9.390582 40 H 11.159542 10.308475 12.407238 11.644611 12.638799 41 H 11.166690 9.505321 12.114767 10.595306 11.862462 42 H 9.272582 8.852574 10.471469 10.100539 10.858263 43 H 2.894845 4.318151 4.228103 5.310802 5.281845 44 H 9.872758 8.751456 10.703103 9.673690 10.618550 45 H 1.085600 3.404202 2.131083 3.874076 3.391494 46 H 3.393900 1.084511 3.873436 2.146595 3.400198 47 H 2.146393 3.873783 1.084796 3.409821 2.159251 48 H 3.873454 2.147829 3.409847 1.084944 2.157799 31 32 33 34 35 31 C 0.000000 32 H 9.786033 0.000000 33 H 8.533443 3.315166 0.000000 34 H 10.049141 2.567224 1.776837 0.000000 35 H 8.213807 3.060518 4.280668 4.712716 0.000000 36 H 9.940130 2.497572 4.738947 4.515990 1.773330 37 H 8.929017 2.488081 4.910743 4.843043 1.770668 38 H 8.871204 4.030660 2.556918 3.492369 3.461016 39 H 10.548995 4.306095 4.499984 4.653912 3.452451 40 H 13.998063 4.536444 6.138886 4.709704 6.445198 41 H 13.013112 5.805117 6.567947 6.207254 5.486847 42 H 12.175479 4.674233 3.657650 2.545758 6.692128 43 H 6.609599 5.157968 4.583378 5.181293 5.962313 44 H 11.674273 6.869324 4.780838 5.186976 7.116292 45 H 4.580342 6.830457 5.826931 6.885049 6.738786 46 H 4.594811 5.572482 4.841756 6.202871 3.669449 47 H 2.673764 8.947135 7.719561 9.026473 8.208198 48 H 2.673196 8.047392 7.023677 8.537366 5.966060 36 37 38 39 40 36 H 0.000000 37 H 1.771259 0.000000 38 H 3.965133 4.802765 0.000000 39 H 3.108680 4.641830 2.385948 0.000000 40 H 4.955439 6.190336 5.999041 4.953030 0.000000 41 H 4.475342 6.242007 4.722756 2.500201 4.299887 42 H 6.160317 6.978127 4.551641 5.273005 4.177222 43 H 6.856674 5.697796 6.558117 8.254156 9.364624 44 H 7.136914 8.290604 3.750560 4.561871 6.645897 45 H 8.031738 6.813714 7.361034 9.209269 11.166992 46 H 5.407933 4.677882 4.694699 6.080877 9.576429 47 H 9.741330 8.541747 8.814014 10.689093 13.295548 48 H 7.737863 6.974157 6.762624 8.163527 12.010465 41 42 43 44 45 41 H 0.000000 42 H 6.039111 0.000000 43 H 10.422218 7.514253 0.000000 44 H 5.469782 4.164727 9.283876 0.000000 45 H 11.575479 9.172673 2.216939 10.167063 0.000000 46 H 8.515399 8.378435 4.798583 8.118876 4.297212 47 H 13.151130 11.229373 4.672025 11.556895 2.455221 48 H 10.571863 10.610035 6.336082 9.816701 4.958983 46 47 48 46 H 0.000000 47 H 4.958231 0.000000 48 H 2.479975 4.304861 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936301 0.0606123 0.0594450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3293300300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= 0.000046 -0.000026 0.000043 Rot= 1.000000 -0.000017 -0.000002 -0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1351 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3341 2936. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759458 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 -0.000015199 -0.000014905 -0.000023162 2 9 0.000002795 -0.000004526 -0.000007127 3 9 -0.000001455 0.000001605 -0.000000221 4 8 0.000017276 0.000006650 -0.000001283 5 7 -0.000007382 -0.000001680 0.000010182 6 7 0.000002228 -0.000002775 0.000010192 7 7 -0.000009969 -0.000003839 0.000005882 8 7 0.000012036 -0.000002475 -0.000006685 9 7 -0.000011596 0.000005254 0.000014364 10 6 0.000022000 -0.000012964 -0.000002556 11 6 -0.000006515 0.000025569 -0.000013542 12 6 0.000008459 0.000006042 0.000008899 13 6 -0.000023688 -0.000003667 -0.000015042 14 6 0.000003939 -0.000011538 -0.000007679 15 6 0.000006211 0.000009952 0.000014145 16 6 -0.000002677 -0.000009130 0.000007073 17 6 0.000004124 -0.000001621 0.000006217 18 6 -0.000013431 -0.000002225 -0.000005528 19 6 0.000002903 0.000003656 -0.000005494 20 6 -0.000014804 -0.000002941 0.000002704 21 6 0.000026499 -0.000001782 0.000008766 22 6 0.000007960 0.000000791 0.000007665 23 6 0.000005068 0.000006884 -0.000013716 24 6 0.000009619 -0.000001029 0.000000370 25 6 -0.000012769 0.000015730 0.000006389 26 6 0.000004428 0.000000739 -0.000008671 27 6 -0.000000757 0.000000877 -0.000008343 28 6 -0.000018019 -0.000003950 0.000000460 29 6 0.000001897 0.000002704 0.000018150 30 6 0.000001268 0.000005557 0.000004010 31 6 0.000017216 -0.000002638 -0.000017647 32 1 -0.000009263 -0.000003105 0.000006763 33 1 0.000001165 -0.000003011 0.000008713 34 1 -0.000003380 -0.000007512 -0.000001067 35 1 -0.000000782 0.000005518 0.000000758 36 1 -0.000000659 0.000003673 -0.000005675 37 1 -0.000001148 -0.000000095 -0.000006108 38 1 -0.000002889 0.000002393 -0.000001922 39 1 0.000001631 0.000001937 0.000004939 40 1 -0.000000803 -0.000002202 -0.000003456 41 1 0.000000794 0.000005460 -0.000000522 42 1 -0.000007432 -0.000014232 -0.000001153 43 1 0.000002730 -0.000004034 -0.000003479 44 1 -0.000000994 0.000004184 0.000005651 45 1 -0.000001973 -0.000003740 0.000005148 46 1 -0.000000174 0.000002721 0.000002761 47 1 0.000003487 -0.000001188 0.000001940 48 1 0.000002023 0.000004912 -0.000002062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026499 RMS 0.000008485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030992 RMS 0.000005803 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.56D-07 DEPred=-8.05D-08 R= 1.94D+00 Trust test= 1.94D+00 RLast= 4.93D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00101 0.00262 0.00459 0.00512 0.00720 Eigenvalues --- 0.00976 0.01022 0.01293 0.01483 0.01573 Eigenvalues --- 0.01742 0.01800 0.01821 0.02029 0.02041 Eigenvalues --- 0.02050 0.02116 0.02118 0.02129 0.02152 Eigenvalues --- 0.02170 0.02172 0.02191 0.02207 0.02213 Eigenvalues --- 0.02230 0.02236 0.02257 0.02261 0.02272 Eigenvalues --- 0.02344 0.02391 0.02456 0.02490 0.02789 Eigenvalues --- 0.02991 0.03057 0.03903 0.04902 0.05050 Eigenvalues --- 0.05435 0.05635 0.05666 0.05881 0.05913 Eigenvalues --- 0.07186 0.07541 0.08052 0.09289 0.12608 Eigenvalues --- 0.15012 0.15882 0.15971 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16010 Eigenvalues --- 0.16016 0.16024 0.16125 0.16197 0.16995 Eigenvalues --- 0.17397 0.19098 0.20180 0.21994 0.22067 Eigenvalues --- 0.22584 0.22814 0.23154 0.23521 0.23827 Eigenvalues --- 0.24122 0.24248 0.24710 0.24894 0.24972 Eigenvalues --- 0.25009 0.25161 0.25575 0.25878 0.26710 Eigenvalues --- 0.27602 0.28318 0.29172 0.29913 0.31312 Eigenvalues --- 0.32207 0.32879 0.33516 0.33818 0.34342 Eigenvalues --- 0.34400 0.34523 0.34612 0.34866 0.35253 Eigenvalues --- 0.35362 0.35380 0.35417 0.35527 0.35631 Eigenvalues --- 0.35691 0.35841 0.35903 0.36108 0.36397 Eigenvalues --- 0.37276 0.39734 0.41430 0.41867 0.42237 Eigenvalues --- 0.43037 0.43088 0.44891 0.45123 0.46126 Eigenvalues --- 0.46653 0.46784 0.47043 0.47184 0.47589 Eigenvalues --- 0.48117 0.48472 0.48968 0.50721 0.52125 Eigenvalues --- 0.52322 0.53041 0.54303 0.55896 0.59787 Eigenvalues --- 0.61513 0.64244 1.22103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.08463311D-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: 1.30132 0.13665 -0.36555 -0.11267 -0.07579 RFO-DIIS coefs: 0.11604 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00135517 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31905 -0.00002 -0.00003 -0.00002 -0.00005 3.31900 R2 3.23290 0.00001 -0.00001 0.00003 0.00002 3.23292 R3 2.56536 -0.00000 -0.00002 0.00001 -0.00002 2.56534 R4 2.53921 0.00000 0.00006 -0.00003 0.00003 2.53924 R5 2.66761 0.00001 -0.00000 0.00001 0.00001 2.66762 R6 1.84053 0.00000 0.00001 -0.00000 0.00001 1.84054 R7 2.57191 0.00001 0.00004 -0.00001 0.00003 2.57193 R8 2.73747 0.00000 0.00004 -0.00002 0.00003 2.73750 R9 2.54357 -0.00002 -0.00007 0.00001 -0.00006 2.54351 R10 2.45839 -0.00001 -0.00001 -0.00000 -0.00001 2.45837 R11 2.60365 -0.00001 -0.00001 -0.00001 -0.00001 2.60364 R12 2.50955 0.00001 -0.00003 0.00002 -0.00000 2.50954 R13 2.50369 0.00001 0.00002 -0.00001 0.00002 2.50371 R14 2.56153 -0.00001 0.00001 -0.00002 -0.00001 2.56152 R15 2.20975 -0.00001 -0.00001 0.00000 -0.00001 2.20974 R16 2.94503 -0.00002 -0.00006 -0.00004 -0.00010 2.94493 R17 2.92149 0.00001 -0.00004 0.00006 0.00002 2.92151 R18 2.89026 0.00003 -0.00003 0.00011 0.00008 2.89034 R19 2.88150 0.00001 0.00000 0.00002 0.00002 2.88152 R20 2.83702 0.00000 -0.00003 0.00001 -0.00002 2.83700 R21 2.07114 0.00001 0.00001 0.00001 0.00002 2.07116 R22 2.06700 0.00000 0.00000 0.00000 0.00001 2.06700 R23 2.06121 0.00000 0.00002 -0.00001 0.00001 2.06122 R24 2.63617 0.00000 0.00002 -0.00000 0.00002 2.63619 R25 2.63922 -0.00001 -0.00005 0.00002 -0.00003 2.63918 R26 2.06155 -0.00000 -0.00002 0.00001 -0.00001 2.06154 R27 2.06548 0.00000 0.00003 -0.00001 0.00002 2.06549 R28 2.06393 0.00000 0.00002 -0.00001 0.00001 2.06393 R29 2.61726 -0.00000 0.00004 -0.00002 0.00002 2.61727 R30 2.62869 0.00001 0.00002 0.00000 0.00003 2.62871 R31 2.04995 -0.00000 0.00001 -0.00001 -0.00000 2.04994 R32 2.60153 0.00000 0.00001 0.00000 0.00001 2.60154 R33 2.76646 0.00001 -0.00002 0.00003 0.00000 2.76647 R34 2.62185 0.00000 -0.00004 0.00002 -0.00002 2.62184 R35 2.04611 0.00000 -0.00001 0.00001 -0.00000 2.04611 R36 2.62041 -0.00001 -0.00002 -0.00000 -0.00003 2.62039 R37 2.04785 -0.00000 -0.00001 0.00000 -0.00001 2.04784 R38 2.04360 0.00000 0.00002 -0.00001 0.00002 2.04361 R39 2.04227 0.00000 -0.00000 -0.00000 -0.00000 2.04227 R40 2.65396 -0.00000 -0.00002 0.00001 -0.00001 2.65395 R41 2.65299 0.00000 -0.00005 0.00003 -0.00002 2.65297 R42 2.04275 0.00000 0.00001 -0.00000 0.00001 2.04276 R43 2.61433 -0.00001 0.00001 -0.00002 -0.00001 2.61433 R44 2.05149 0.00000 0.00003 -0.00001 0.00002 2.05151 R45 2.61660 -0.00000 0.00003 -0.00002 0.00001 2.61661 R46 2.04943 -0.00000 0.00002 -0.00001 0.00000 2.04943 R47 2.65458 -0.00000 -0.00003 0.00002 -0.00001 2.65456 R48 2.04997 0.00000 0.00000 0.00000 0.00001 2.04998 R49 2.65229 -0.00001 -0.00002 0.00000 -0.00002 2.65228 R50 2.05025 0.00000 -0.00000 0.00001 0.00001 2.05025 R51 2.69028 0.00001 0.00005 -0.00002 0.00003 2.69031 A1 1.55750 0.00000 -0.00000 0.00000 0.00000 1.55750 A2 1.86489 0.00000 0.00003 -0.00001 0.00003 1.86492 A3 2.09080 0.00002 -0.00002 0.00007 0.00005 2.09084 A4 1.91189 -0.00000 0.00001 -0.00002 -0.00001 1.91188 A5 2.26776 -0.00001 0.00001 -0.00003 -0.00002 2.26773 A6 1.95132 0.00000 -0.00000 0.00001 0.00000 1.95132 A7 1.77993 0.00001 0.00001 0.00001 0.00002 1.77995 A8 1.78515 0.00001 0.00002 0.00000 0.00002 1.78517 A9 1.86440 0.00001 0.00005 -0.00002 0.00003 1.86442 A10 1.89860 -0.00000 0.00010 -0.00001 0.00009 1.89869 A11 1.93323 0.00001 -0.00007 0.00013 0.00007 1.93329 A12 1.92278 -0.00001 0.00003 -0.00013 -0.00010 1.92267 A13 1.91477 -0.00001 0.00006 -0.00009 -0.00003 1.91474 A14 1.92902 0.00001 -0.00016 0.00011 -0.00005 1.92897 A15 1.93773 0.00001 -0.00007 0.00007 0.00000 1.93773 A16 1.95754 -0.00001 0.00004 -0.00004 -0.00000 1.95753 A17 1.84970 -0.00000 0.00009 -0.00008 0.00001 1.84971 A18 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3.13975 D98 -0.00054 -0.00000 -0.00003 -0.00003 -0.00006 -0.00060 D99 -0.00183 0.00000 0.00002 -0.00000 0.00002 -0.00180 D100 3.14105 -0.00000 0.00003 -0.00005 -0.00001 3.14104 D101 3.14008 -0.00000 -0.00011 0.00000 -0.00011 3.13997 D102 -0.00132 -0.00000 -0.00020 -0.00001 -0.00020 -0.00153 D103 -0.00119 -0.00000 -0.00010 0.00000 -0.00010 -0.00129 D104 3.14059 -0.00000 -0.00019 -0.00001 -0.00019 3.14040 D105 -3.13976 0.00000 0.00009 -0.00000 0.00009 -3.13967 D106 0.00220 0.00000 0.00009 -0.00001 0.00008 0.00228 D107 0.00151 0.00000 0.00008 -0.00000 0.00008 0.00160 D108 -3.13971 0.00000 0.00008 -0.00001 0.00007 -3.13964 D109 0.00002 0.00000 0.00004 -0.00000 0.00004 0.00006 D110 -3.14121 0.00000 -0.00001 -0.00000 -0.00001 -3.14122 D111 3.14143 0.00000 0.00013 0.00000 0.00013 3.14156 D112 0.00019 0.00000 0.00008 0.00001 0.00009 0.00028 D113 -0.00066 0.00000 -0.00001 0.00000 -0.00001 -0.00067 D114 3.14095 -0.00000 -0.00003 -0.00001 -0.00004 3.14091 D115 3.14056 0.00000 -0.00001 0.00001 0.00000 3.14056 D116 -0.00102 -0.00000 -0.00002 -0.00000 -0.00002 -0.00104 D117 0.00086 0.00000 0.00003 0.00000 0.00004 0.00090 D118 -3.14059 0.00000 0.00001 0.00000 0.00001 -3.14057 D119 -3.14109 0.00000 0.00008 0.00000 0.00008 -3.14101 D120 0.00064 0.00000 0.00006 0.00000 0.00006 0.00070 D121 -0.00054 -0.00000 -0.00005 -0.00000 -0.00005 -0.00059 D122 3.14090 -0.00000 -0.00003 -0.00000 -0.00003 3.14088 D123 3.14103 -0.00000 -0.00003 0.00001 -0.00002 3.14101 D124 -0.00070 -0.00000 -0.00001 0.00001 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.005418 0.000006 NO RMS Displacement 0.001355 0.000004 NO Predicted change in Energy=-4.729634D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758097 -1.461149 2.590175 2 9 0 -3.559596 -1.036859 1.723880 3 9 0 -6.950705 -0.991982 -1.512018 4 8 0 -0.808751 0.392153 -1.200976 5 7 0 -2.250420 1.997182 0.861995 6 7 0 1.599413 -1.025423 0.197255 7 7 0 -2.026613 2.788839 -0.222226 8 7 0 -3.931337 3.411515 0.843283 9 7 0 8.790375 0.597429 -1.731457 10 6 0 -1.522962 -0.147940 -0.109677 11 6 0 -0.843045 -1.503890 0.247671 12 6 0 -1.422363 0.829460 1.083919 13 6 0 -2.986313 -0.387736 -0.484470 14 6 0 -0.758990 -2.412428 -0.974058 15 6 0 0.515646 -1.312792 0.856990 16 6 0 -3.938980 -0.819157 0.438760 17 6 0 -3.441399 -0.169642 -1.786703 18 6 0 2.687880 -0.897097 1.032161 19 6 0 -5.272352 -1.029225 0.128569 20 6 0 -4.768909 -0.368113 -2.151892 21 6 0 -3.392278 2.374153 1.466717 22 6 0 2.414592 -1.096688 2.366596 23 6 0 -5.662976 -0.795846 -1.182107 24 6 0 3.995966 -0.576482 0.458341 25 6 0 -3.063872 3.616903 -0.177839 26 6 0 5.137653 -0.435789 1.264022 27 6 0 4.126880 -0.403218 -0.928655 28 6 0 6.368468 -0.134460 0.708857 29 6 0 5.353485 -0.101808 -1.495974 30 6 0 6.487560 0.035161 -0.680504 31 6 0 7.751877 0.344105 -1.257421 32 1 0 -1.483312 -1.972459 1.003809 33 1 0 -0.381472 1.148707 1.189031 34 1 0 -1.746481 0.370856 2.018993 35 1 0 -0.116350 -1.966411 -1.734449 36 1 0 -1.750191 -2.572498 -1.406002 37 1 0 -0.343834 -3.384344 -0.698570 38 1 0 -1.063593 1.329729 -1.268979 39 1 0 -2.719974 0.160118 -2.526676 40 1 0 -5.976001 -1.359637 0.882267 41 1 0 -5.110624 -0.196630 -3.165878 42 1 0 -3.774473 1.874354 2.346276 43 1 0 3.088157 -1.059867 3.210936 44 1 0 -3.185981 4.401375 -0.911472 45 1 0 5.065363 -0.563218 2.339701 46 1 0 3.246705 -0.509408 -1.553303 47 1 0 7.243645 -0.028501 1.341020 48 1 0 5.443985 0.029478 -2.569140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424134 0.000000 3 F 8.744926 4.687501 0.000000 4 O 4.501396 4.261925 6.303664 0.000000 5 N 4.898758 3.414995 6.055058 2.985025 0.000000 6 N 2.573663 5.380157 8.719361 3.124712 4.939558 7 N 5.807461 4.557777 6.340730 2.860986 1.361009 8 N 6.984646 4.549910 5.835651 4.800634 2.196855 9 N 9.350494 12.927956 15.822641 9.615964 11.427355 10 C 3.770537 2.880970 5.669159 1.411641 2.464729 11 C 2.837747 3.126813 6.376681 2.386364 3.823036 12 C 3.502870 2.908688 6.373312 2.405930 1.448621 13 C 4.962486 2.372093 4.139731 2.421443 2.835902 14 C 3.988765 4.124858 6.375296 2.814186 5.004009 15 C 1.756338 4.175553 7.839740 2.982631 4.313592 16 C 5.206080 1.357519 3.592477 3.735550 3.310910 17 C 6.201679 3.618042 3.614820 2.754910 3.623418 18 C 2.543546 6.287207 9.969161 4.344594 5.726483 19 C 6.527815 2.340642 2.347293 4.869470 4.339254 20 C 7.364084 4.114762 2.357729 4.143078 4.584858 21 C 5.761710 3.424782 5.732899 4.209455 1.345970 22 C 1.710788 6.008959 10.137228 5.033304 5.796394 23 C 7.476826 3.595421 1.343710 4.997519 4.860545 24 C 3.976323 7.674637 11.130344 5.174639 6.767866 25 C 6.932241 5.051711 6.174896 4.065881 2.089607 26 C 4.689409 8.730114 12.415480 6.490102 7.788747 27 C 4.984986 8.155940 11.108548 5.006718 7.045445 28 C 6.064299 10.020532 13.530263 7.445620 8.879897 29 C 6.297779 9.522857 12.336359 6.189037 8.233174 30 C 6.764838 10.386320 13.503089 7.323557 9.087416 31 C 8.183881 11.778992 14.765361 8.560949 10.357149 32 H 2.793190 2.388473 6.097795 3.302650 4.045567 33 H 3.173826 3.894001 7.418426 2.543044 2.078420 34 H 3.155218 2.314334 6.435007 3.353802 2.058527 35 H 4.440982 4.967902 6.907055 2.515321 5.196715 36 H 4.847271 3.927887 5.436416 3.117291 5.126014 37 H 3.965952 4.660480 7.073602 3.838032 5.918721 38 H 5.099081 4.559383 6.333049 0.973970 2.528854 39 H 6.395909 4.494991 4.500662 2.337540 3.883088 40 H 6.948046 2.579053 2.611095 5.840303 5.014838 41 H 8.317034 5.198212 2.598796 4.765880 5.405307 42 H 5.632873 2.984746 5.761142 4.855453 2.130942 43 H 2.444495 6.812085 11.094578 6.062939 6.585095 44 H 7.885840 6.054673 6.604704 4.670000 3.130593 45 H 4.406990 8.659879 12.625588 6.924907 7.890497 46 H 4.926195 7.572574 10.208906 4.169373 6.506539 47 H 6.758343 10.856951 14.510262 8.454571 9.719574 48 H 7.127275 10.031529 12.481556 6.410937 8.651498 6 7 8 9 10 6 N 0.000000 7 N 5.279453 0.000000 8 N 7.119900 2.269583 0.000000 9 N 7.619942 11.139447 13.281202 0.000000 10 C 3.257823 2.981778 4.402059 10.466645 0.000000 11 C 2.489392 4.477628 5.835539 10.056603 1.558392 12 C 3.654845 2.431110 3.608306 10.596234 1.545995 13 C 4.679773 3.328727 4.134043 11.883430 1.529499 14 C 2.976209 5.406042 6.876396 10.041078 2.541400 15 C 1.300916 4.944812 6.488060 8.878070 2.539143 16 C 5.547491 4.136627 4.249975 12.990497 2.566799 17 C 5.484363 3.633431 4.470073 12.255927 2.548193 18 C 1.377787 6.114414 7.900244 6.863791 4.426762 19 C 6.872109 5.023494 4.693540 14.278164 3.858931 20 C 6.819536 4.605447 4.894711 13.600118 3.841262 21 C 6.171355 2.211228 1.324906 12.720145 3.512877 22 C 2.318542 6.443882 7.931910 7.766252 4.747250 23 C 7.395785 5.195620 4.980227 14.530738 4.325460 24 C 2.452179 6.932533 8.882254 5.399967 5.564607 25 C 6.590760 1.327993 1.355497 12.331022 4.068549 26 C 3.742299 7.995865 9.860291 4.835578 6.806886 27 C 2.836001 6.968052 9.089929 4.836731 5.714596 28 C 4.878467 8.938120 10.893943 3.515171 7.933779 29 C 4.220562 8.027710 10.199190 3.515195 7.014946 30 C 5.078315 8.960129 11.057808 2.592991 8.032922 31 C 6.468733 10.132484 12.260484 1.169342 9.358529 32 H 3.324244 4.946544 5.916568 10.937762 2.137824 33 H 3.103928 2.718118 4.223906 9.641365 2.161235 34 H 4.057503 3.308802 3.924474 11.186713 2.202349 35 H 2.749687 5.343063 7.079613 9.268388 2.815187 36 H 4.022899 5.497424 6.754635 11.011716 2.758727 37 H 3.184842 6.416139 7.837805 10.017742 3.494489 38 H 3.845540 2.037671 4.125462 9.891958 1.933522 39 H 5.242367 3.563904 4.836900 11.546070 2.714705 40 H 7.613662 5.833303 5.190961 15.123079 4.720352 41 H 7.551301 5.204732 5.521123 13.997352 4.713179 42 H 6.473458 3.238594 2.155564 13.271543 3.897522 43 H 3.361521 7.263609 8.652881 7.725876 5.755042 44 H 7.319796 2.102253 2.148149 12.592676 4.909662 45 H 4.100795 8.252023 9.948788 5.638895 7.041160 46 H 2.458515 6.360667 8.523002 5.655891 4.996443 47 H 5.844605 9.814216 11.703063 3.496323 8.886630 48 H 4.852473 8.302525 10.534679 3.496084 7.390453 11 12 13 14 15 11 C 0.000000 12 C 2.545474 0.000000 13 C 2.524961 2.527320 0.000000 14 C 1.524837 3.896815 3.049597 0.000000 15 C 1.501276 2.897692 3.862507 2.487295 0.000000 16 C 3.176505 3.076935 1.395009 3.827127 4.501365 17 C 3.559542 3.648997 1.396596 3.589679 4.894294 18 C 3.667568 4.458449 5.895429 4.266387 2.218578 19 C 4.456259 4.380618 2.452203 4.847625 5.840542 20 C 4.739230 4.806665 2.440969 4.652523 6.154049 21 C 4.798320 2.532425 3.405872 5.983556 5.407143 22 C 3.907410 4.480795 6.148249 4.791948 2.435489 23 C 5.077138 5.075361 2.796029 5.167756 6.526908 24 C 4.931581 5.632610 7.048173 5.294532 3.579622 25 C 5.597826 3.472237 4.017110 6.503789 6.179459 26 C 6.159753 6.683344 8.310135 6.609576 4.722049 27 C 5.224497 6.030260 7.127065 5.283058 4.129995 28 C 7.354859 7.859189 9.433987 7.669550 5.972096 29 C 6.588104 7.309940 8.405779 6.555433 5.514309 30 C 7.547712 8.143155 9.485333 7.654368 6.312259 31 C 8.919253 9.480723 10.790819 8.950622 7.718749 32 H 1.096013 2.803726 2.642978 2.151784 2.110107 33 H 2.852277 1.093811 3.456366 4.183678 2.640843 34 H 2.732846 1.090749 2.894818 4.204778 3.049941 35 H 2.161206 4.179205 3.505903 1.090922 2.746305 36 H 2.167826 4.228533 2.674024 1.093013 3.441222 37 H 2.163491 4.700705 4.001024 1.092186 2.729433 38 H 3.221531 2.432100 2.694809 3.766098 3.741211 39 H 3.740159 3.894638 2.131123 3.588046 4.907942 40 H 5.174047 5.056524 3.427943 5.636623 6.491866 41 H 5.619028 5.719869 3.426247 5.352621 7.006012 42 H 4.940642 2.866666 3.708284 6.204374 5.548063 43 H 4.942919 5.332781 7.141917 5.843299 3.496119 44 H 6.457950 4.455392 4.812254 7.233403 7.034288 45 H 6.338039 6.753305 8.534414 6.951523 4.843575 46 H 4.578052 5.526997 6.325166 4.472427 3.730097 47 H 8.292571 8.712169 10.397765 8.665152 6.866561 48 H 7.057789 7.818666 8.694242 6.854494 6.150494 16 17 18 19 20 16 C 0.000000 17 C 2.371106 0.000000 18 C 6.653831 6.785518 0.000000 19 C 1.385001 2.785595 8.012442 0.000000 20 C 2.757481 1.391056 8.125376 2.427144 0.000000 21 C 3.398942 4.130139 6.917964 4.111970 4.744414 22 C 6.645408 7.238918 1.376677 8.006398 8.517643 23 C 2.366414 2.386016 8.640025 1.387417 1.386649 24 C 7.938679 7.779469 1.463950 9.285227 9.147665 25 C 4.563403 4.131452 7.411002 5.153424 4.762813 26 C 9.122131 9.109220 2.503587 10.488546 10.479171 27 C 8.191515 7.620345 2.481821 9.479196 8.979566 28 C 10.333694 10.122379 3.772647 11.689569 11.501289 29 C 9.518807 8.799950 3.758909 10.789237 10.147118 30 C 10.521185 9.992490 4.270819 11.835668 11.359389 31 C 11.870398 11.217554 5.694456 13.169569 12.572885 32 H 2.771225 3.856321 4.307674 4.001569 4.829858 33 H 4.134158 4.467236 3.691997 5.457900 5.719451 34 H 2.953018 4.200977 4.716471 4.238595 5.203598 35 H 4.544395 3.779823 4.081822 5.561790 4.937117 36 H 3.356806 2.962910 5.333674 4.140316 3.811605 37 H 4.560567 4.594916 4.286388 5.524584 5.548972 38 H 3.975165 2.858342 4.932296 5.023092 4.170321 39 H 3.352427 1.084784 6.559566 3.870336 2.148866 40 H 2.153665 3.868294 8.677514 1.082753 3.412669 41 H 3.841056 2.165448 8.884304 3.401875 1.083671 42 H 3.304646 4.622810 7.153310 3.948751 5.123580 43 H 7.558013 8.270672 2.221211 8.910670 9.537922 44 H 5.444639 4.661059 8.145782 5.909827 5.176130 45 H 9.206371 9.462934 2.733781 10.581806 10.813205 46 H 7.463131 6.700795 2.673427 8.699036 8.039176 47 H 11.246791 11.134305 4.648101 12.614343 12.514681 48 H 9.889776 8.921991 4.628609 11.101278 10.229144 21 22 23 24 25 21 C 0.000000 22 C 6.824680 0.000000 23 C 4.713940 8.827848 0.000000 24 C 8.019302 2.532349 9.799712 0.000000 25 C 2.087305 7.661962 5.218836 8.235928 0.000000 26 C 8.983127 3.011231 11.080017 1.404409 9.261116 27 C 8.365962 3.777765 9.801004 1.403893 8.272364 28 C 10.106416 4.393986 12.197083 2.426295 10.189602 29 C 9.560140 4.954424 11.042763 2.426422 9.296138 30 C 10.377506 5.211043 12.189246 2.806977 10.213295 31 C 11.650502 6.610294 13.463412 4.230625 11.351525 32 H 4.769850 4.221116 4.861300 5.680561 5.927515 33 H 3.262480 3.774444 6.107198 4.761527 3.893019 34 H 2.650821 4.425951 5.191066 6.025676 4.135023 35 H 6.310282 4.897004 5.695645 4.863267 6.502639 36 H 5.951329 5.809985 4.303082 6.362246 6.445373 37 H 6.865986 4.715668 5.935268 5.296829 7.529092 38 H 3.741340 5.585935 5.067538 5.675950 3.228447 39 H 4.615314 7.203293 3.373869 7.386254 4.193407 40 H 4.578034 8.524930 2.162749 10.011652 5.862617 41 H 5.569791 9.383350 2.144645 9.808630 5.259335 42 H 1.081432 6.865277 4.811018 8.363648 3.148426 43 H 7.538623 1.080721 9.795452 2.938462 8.438213 44 H 3.131768 8.505342 5.763667 8.845101 1.080983 45 H 8.995662 2.704053 11.294004 2.164094 9.481344 46 H 7.842929 4.050052 8.922010 2.147697 7.664315 47 H 10.904650 5.050998 13.173301 3.409813 11.038152 48 H 9.993256 5.899742 11.223619 3.410218 9.537901 26 27 28 29 30 26 C 0.000000 27 C 2.414654 0.000000 28 C 1.383443 2.788978 0.000000 29 C 2.788495 1.384651 2.427455 0.000000 30 C 2.413550 2.413828 1.404735 1.403524 0.000000 31 C 3.714846 3.715802 2.451346 2.451129 1.423649 32 H 6.801929 6.137686 8.069429 7.515986 8.390605 33 H 5.742559 5.217116 6.887581 6.454670 7.205466 34 H 6.972227 6.616962 8.235545 7.936493 8.671759 35 H 6.240046 4.593242 7.167890 5.783831 6.980596 36 H 7.690055 6.282802 8.736663 7.521610 8.671031 37 H 6.526288 5.378414 7.589308 6.623469 7.639456 38 H 6.927380 5.482694 7.828871 6.578732 7.683887 39 H 8.744529 7.053398 9.651696 8.143199 9.391627 40 H 11.158519 10.308365 12.406331 11.644545 12.638358 41 H 11.167291 9.506804 12.115568 10.596940 11.863755 42 H 9.270061 8.851208 10.468798 10.098897 10.856029 43 H 2.894889 4.318142 4.228146 5.310800 5.281887 44 H 9.869843 8.749991 10.699849 9.671752 10.615770 45 H 1.085610 3.404189 2.131095 3.874056 3.391510 46 H 3.393880 1.084513 3.873417 2.146612 3.400217 47 H 2.146396 3.873766 1.084800 3.409782 2.159231 48 H 3.873427 2.147832 3.409811 1.084947 2.157782 31 32 33 34 35 31 C 0.000000 32 H 9.786131 0.000000 33 H 8.531347 3.315123 0.000000 34 H 10.047607 2.567291 1.776834 0.000000 35 H 8.214319 3.060503 4.280302 4.712586 0.000000 36 H 9.940722 2.497691 4.738666 4.515964 1.773318 37 H 8.930520 2.487956 4.910500 4.842943 1.770686 38 H 8.870406 4.030654 2.557317 3.492353 3.460993 39 H 10.550096 4.305989 4.500265 4.653515 3.453782 40 H 13.997702 4.535921 6.138783 4.709097 6.445998 41 H 13.014551 5.804933 6.568108 6.206640 5.488524 42 H 12.173128 4.674357 3.657627 2.545658 6.692209 43 H 6.609662 5.157768 4.583037 5.180871 5.962175 44 H 11.671241 6.869727 4.780924 5.186991 7.116785 45 H 4.580379 6.830499 5.824323 6.883064 6.739273 46 H 4.594846 5.572469 4.840807 6.202264 3.669579 47 H 2.673767 8.947204 7.716950 9.024494 8.208747 48 H 2.673193 8.047432 7.022284 8.536410 5.966373 36 37 38 39 40 36 H 0.000000 37 H 1.771269 0.000000 38 H 3.964539 4.802698 0.000000 39 H 3.108630 4.642330 2.386083 0.000000 40 H 4.956277 6.190298 5.999359 4.953005 0.000000 41 H 4.475983 6.242709 4.722972 2.500211 4.299877 42 H 6.160503 6.978129 4.551434 5.272213 4.177170 43 H 6.856660 5.697894 6.558722 8.254874 9.363308 44 H 7.137294 8.290993 3.750647 4.562270 6.647630 45 H 8.032389 6.815369 7.360021 9.209577 11.165578 46 H 5.408050 4.678440 4.694884 6.082514 9.576701 47 H 9.742029 8.543503 8.812893 10.689638 13.294413 48 H 7.738174 6.975104 6.762370 8.165115 12.010743 41 42 43 44 45 41 H 0.000000 42 H 6.038055 0.000000 43 H 10.422522 7.513521 0.000000 44 H 5.470671 4.164742 9.283547 0.000000 45 H 11.575686 9.169761 2.216992 10.163759 0.000000 46 H 8.517228 8.377708 4.798554 8.118325 4.297196 47 H 13.151744 11.226323 4.672085 11.553122 2.455238 48 H 10.573883 10.608716 6.336078 9.815175 4.958967 46 47 48 46 H 0.000000 47 H 4.958216 0.000000 48 H 2.479992 4.304821 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936173 0.0606231 0.0594460 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3387558448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= 0.000032 -0.000056 0.000103 Rot= 1.000000 -0.000053 -0.000003 -0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3301 2951. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759461 A.U. after 7 cycles NFock= 7 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 -0.000007514 -0.000000680 -0.000010714 2 9 -0.000001289 -0.000004588 -0.000000051 3 9 0.000010892 0.000004055 0.000001809 4 8 0.000001238 0.000012711 0.000007734 5 7 0.000011804 -0.000008453 -0.000013228 6 7 0.000000451 0.000002879 -0.000003148 7 7 0.000006669 -0.000012203 -0.000000039 8 7 0.000008444 0.000004217 0.000007429 9 7 -0.000001012 0.000001055 -0.000001280 10 6 0.000007357 0.000000781 0.000001149 11 6 -0.000005687 -0.000002404 -0.000011435 12 6 -0.000005254 0.000010042 0.000012639 13 6 -0.000007427 0.000004852 -0.000002532 14 6 0.000001246 -0.000008336 -0.000006026 15 6 0.000006051 -0.000010064 0.000013966 16 6 -0.000010180 -0.000002714 -0.000002646 17 6 -0.000002694 0.000002959 -0.000004487 18 6 -0.000012120 -0.000001477 -0.000001134 19 6 0.000013885 0.000001132 0.000006042 20 6 -0.000000156 0.000002340 0.000000380 21 6 -0.000010434 -0.000001173 0.000006845 22 6 0.000010504 -0.000007683 0.000001702 23 6 -0.000013014 0.000000361 -0.000016538 24 6 0.000005812 0.000000773 0.000003698 25 6 -0.000015196 0.000001177 0.000012398 26 6 0.000003886 -0.000001365 0.000002483 27 6 0.000001764 0.000004090 -0.000014694 28 6 -0.000001959 -0.000002433 0.000009436 29 6 -0.000004207 0.000000962 0.000006100 30 6 -0.000000215 0.000000543 -0.000010217 31 6 -0.000000866 0.000005972 0.000014740 32 1 -0.000001115 0.000001438 -0.000001444 33 1 -0.000001749 -0.000003823 -0.000000813 34 1 0.000003459 -0.000002145 0.000000687 35 1 0.000002086 0.000005219 -0.000002506 36 1 0.000002554 0.000003289 -0.000003673 37 1 -0.000001060 0.000003390 -0.000004969 38 1 -0.000000942 -0.000000840 -0.000000339 39 1 0.000002781 0.000004947 0.000001905 40 1 -0.000002269 -0.000002155 -0.000003863 41 1 0.000000862 0.000004632 -0.000002647 42 1 -0.000000241 -0.000008909 -0.000001201 43 1 0.000000317 -0.000005542 -0.000001736 44 1 0.000001422 0.000000731 0.000007429 45 1 0.000000128 -0.000003186 -0.000000889 46 1 0.000002561 0.000003183 0.000001846 47 1 0.000000270 -0.000002069 0.000002676 48 1 0.000000157 0.000004512 -0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016538 RMS 0.000006086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016321 RMS 0.000003436 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.84D-08 DEPred=-4.73D-08 R= 6.01D-01 Trust test= 6.01D-01 RLast= 4.35D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00092 0.00265 0.00457 0.00493 0.00740 Eigenvalues --- 0.00983 0.01016 0.01286 0.01492 0.01541 Eigenvalues --- 0.01742 0.01800 0.01828 0.02031 0.02041 Eigenvalues --- 0.02095 0.02116 0.02125 0.02151 0.02170 Eigenvalues --- 0.02172 0.02182 0.02201 0.02207 0.02215 Eigenvalues --- 0.02225 0.02238 0.02257 0.02262 0.02272 Eigenvalues --- 0.02337 0.02383 0.02456 0.02493 0.02845 Eigenvalues --- 0.02960 0.03277 0.03891 0.04903 0.05055 Eigenvalues --- 0.05438 0.05632 0.05672 0.05868 0.05960 Eigenvalues --- 0.07493 0.07557 0.08093 0.09308 0.12813 Eigenvalues --- 0.14962 0.15909 0.15965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16010 0.16012 Eigenvalues --- 0.16016 0.16036 0.16135 0.16208 0.17029 Eigenvalues --- 0.17714 0.19119 0.19914 0.21816 0.21996 Eigenvalues --- 0.22724 0.22810 0.23374 0.23461 0.23826 Eigenvalues --- 0.24181 0.24312 0.24738 0.24893 0.24975 Eigenvalues --- 0.25010 0.25223 0.25605 0.26041 0.27003 Eigenvalues --- 0.27820 0.28261 0.29264 0.29874 0.30965 Eigenvalues --- 0.32382 0.33020 0.33325 0.33780 0.34334 Eigenvalues --- 0.34383 0.34517 0.34601 0.34873 0.35268 Eigenvalues --- 0.35361 0.35380 0.35431 0.35530 0.35620 Eigenvalues --- 0.35681 0.35832 0.35905 0.36095 0.36431 Eigenvalues --- 0.36963 0.40306 0.41424 0.41969 0.42236 Eigenvalues --- 0.43027 0.43128 0.44951 0.45144 0.46150 Eigenvalues --- 0.46696 0.46820 0.47040 0.47166 0.47585 Eigenvalues --- 0.48147 0.48477 0.48947 0.51110 0.51710 Eigenvalues --- 0.52253 0.53114 0.54535 0.55890 0.60277 Eigenvalues --- 0.61465 0.64460 1.22187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.27248526D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58523 0.55896 -0.07008 -0.07836 0.00426 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034684 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31900 -0.00001 0.00001 -0.00005 -0.00004 3.31896 R2 3.23292 0.00001 -0.00001 0.00003 0.00003 3.23295 R3 2.56534 0.00000 -0.00000 0.00000 0.00000 2.56534 R4 2.53924 -0.00001 0.00000 -0.00002 -0.00002 2.53923 R5 2.66762 -0.00000 -0.00000 0.00001 0.00001 2.66762 R6 1.84054 -0.00000 -0.00000 -0.00000 -0.00000 1.84053 R7 2.57193 -0.00001 -0.00000 -0.00001 -0.00001 2.57193 R8 2.73750 -0.00001 -0.00000 -0.00003 -0.00003 2.73747 R9 2.54351 0.00001 0.00000 -0.00000 0.00000 2.54351 R10 2.45837 0.00000 0.00000 -0.00000 0.00000 2.45838 R11 2.60364 -0.00000 0.00000 -0.00001 -0.00001 2.60363 R12 2.50954 0.00001 -0.00000 0.00002 0.00002 2.50956 R13 2.50371 -0.00000 -0.00000 -0.00000 -0.00000 2.50371 R14 2.56152 -0.00000 0.00001 -0.00002 -0.00001 2.56151 R15 2.20974 0.00000 0.00000 -0.00000 -0.00000 2.20973 R16 2.94493 0.00001 0.00002 -0.00003 -0.00000 2.94493 R17 2.92151 -0.00000 -0.00002 0.00002 -0.00001 2.92150 R18 2.89034 0.00001 -0.00004 0.00007 0.00003 2.89036 R19 2.88152 0.00000 -0.00001 0.00001 0.00001 2.88153 R20 2.83700 0.00001 0.00000 0.00002 0.00002 2.83702 R21 2.07116 0.00000 -0.00001 0.00002 0.00001 2.07118 R22 2.06700 -0.00000 -0.00000 -0.00000 -0.00000 2.06700 R23 2.06122 -0.00000 0.00000 -0.00000 -0.00000 2.06122 R24 2.63619 0.00000 -0.00000 0.00001 0.00000 2.63619 R25 2.63918 0.00000 -0.00000 -0.00000 -0.00000 2.63918 R26 2.06154 0.00000 0.00000 -0.00000 0.00000 2.06154 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06393 -0.00000 -0.00000 -0.00000 -0.00000 2.06393 R29 2.61727 -0.00001 0.00000 -0.00001 -0.00001 2.61726 R30 2.62871 -0.00000 -0.00000 0.00001 0.00001 2.62872 R31 2.04994 0.00000 0.00000 -0.00000 0.00000 2.04995 R32 2.60154 0.00000 -0.00000 0.00000 0.00000 2.60154 R33 2.76647 0.00001 -0.00001 0.00002 0.00002 2.76648 R34 2.62184 0.00001 0.00000 0.00001 0.00001 2.62185 R35 2.04611 0.00000 -0.00000 0.00000 0.00000 2.04611 R36 2.62039 -0.00000 0.00000 -0.00001 -0.00001 2.62038 R37 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R38 2.04361 -0.00000 -0.00000 0.00000 0.00000 2.04361 R39 2.04227 -0.00000 0.00000 -0.00000 0.00000 2.04227 R40 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R41 2.65297 0.00001 -0.00000 0.00001 0.00001 2.65299 R42 2.04276 -0.00000 -0.00000 0.00000 0.00000 2.04276 R43 2.61433 -0.00001 0.00000 -0.00001 -0.00001 2.61432 R44 2.05151 -0.00000 -0.00000 0.00000 -0.00000 2.05151 R45 2.61661 -0.00001 0.00000 -0.00001 -0.00001 2.61660 R46 2.04943 -0.00000 0.00000 -0.00001 -0.00001 2.04943 R47 2.65456 0.00001 -0.00000 0.00001 0.00001 2.65457 R48 2.04998 0.00000 -0.00000 0.00000 0.00000 2.04998 R49 2.65228 0.00000 0.00000 -0.00000 -0.00000 2.65227 R50 2.05025 0.00000 -0.00000 0.00001 0.00001 2.05026 R51 2.69031 -0.00001 -0.00000 -0.00000 -0.00000 2.69030 A1 1.55750 0.00000 0.00000 0.00001 0.00001 1.55750 A2 1.86492 0.00000 -0.00001 -0.00000 -0.00001 1.86491 A3 2.09084 0.00001 -0.00002 0.00004 0.00002 2.09087 A4 1.91188 0.00000 0.00001 0.00000 0.00001 1.91189 A5 2.26773 -0.00001 0.00001 -0.00004 -0.00003 2.26770 A6 1.95132 -0.00000 -0.00000 0.00000 0.00000 1.95132 A7 1.77995 -0.00001 -0.00001 -0.00000 -0.00001 1.77994 A8 1.78517 -0.00000 -0.00000 0.00000 0.00000 1.78517 A9 1.86442 0.00000 0.00001 0.00003 0.00004 1.86446 A10 1.89869 -0.00001 -0.00001 -0.00004 -0.00005 1.89863 A11 1.93329 0.00000 -0.00006 0.00005 -0.00000 1.93329 A12 1.92267 0.00000 0.00005 -0.00004 0.00002 1.92269 A13 1.91474 -0.00000 0.00003 -0.00005 -0.00001 1.91472 A14 1.92897 0.00000 -0.00002 0.00004 0.00002 1.92899 A15 1.93773 0.00000 -0.00001 0.00004 0.00003 1.93775 A16 1.95753 0.00000 0.00001 0.00000 0.00001 1.95755 A17 1.84971 -0.00000 0.00001 -0.00005 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1.93161 A55 2.13625 -0.00000 0.00001 -0.00002 -0.00002 2.13623 A56 2.21527 0.00000 -0.00000 0.00002 0.00002 2.21529 A57 1.92813 -0.00000 0.00000 -0.00002 -0.00002 1.92811 A58 2.10439 0.00000 -0.00000 0.00002 0.00002 2.10441 A59 2.25060 0.00000 0.00000 -0.00000 0.00000 2.25060 A60 2.06827 -0.00000 0.00000 -0.00001 -0.00001 2.06826 A61 2.08429 0.00000 -0.00001 0.00002 0.00001 2.08430 A62 2.13063 -0.00000 0.00000 -0.00001 -0.00000 2.13063 A63 2.12170 -0.00000 -0.00000 -0.00001 -0.00001 2.12169 A64 2.09163 0.00000 -0.00000 0.00000 0.00000 2.09163 A65 2.06986 0.00000 0.00000 0.00000 0.00000 2.06987 A66 2.01590 0.00000 0.00001 -0.00000 0.00000 2.01590 A67 2.11537 -0.00000 -0.00000 -0.00000 -0.00001 2.11537 A68 2.15188 -0.00000 -0.00000 0.00001 0.00000 2.15188 A69 2.11163 -0.00000 -0.00000 0.00000 0.00000 2.11163 A70 2.09733 0.00000 -0.00000 0.00000 0.00000 2.09733 A71 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A72 2.11094 -0.00000 0.00000 -0.00001 -0.00001 2.11093 A73 2.07290 0.00000 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3.12805 -0.00000 -0.00001 -0.00005 -0.00006 3.12800 D26 0.01848 0.00000 0.00004 0.00008 0.00012 0.01860 D27 -3.13339 0.00000 -0.00004 0.00017 0.00013 -3.13326 D28 -0.00829 -0.00000 -0.00003 -0.00002 -0.00005 -0.00834 D29 -3.14100 -0.00000 -0.00001 -0.00002 -0.00003 -3.14103 D30 -0.94526 -0.00000 -0.00011 -0.00004 -0.00015 -0.94541 D31 1.22318 -0.00000 -0.00012 -0.00003 -0.00015 1.22303 D32 -3.01452 -0.00000 -0.00010 -0.00006 -0.00016 -3.01468 D33 -3.00470 0.00000 -0.00013 0.00001 -0.00011 -3.00481 D34 -0.83625 0.00000 -0.00014 0.00002 -0.00012 -0.83637 D35 1.20923 0.00000 -0.00012 -0.00000 -0.00012 1.20911 D36 1.15123 0.00000 -0.00015 0.00002 -0.00014 1.15109 D37 -2.96351 -0.00000 -0.00017 0.00003 -0.00014 -2.96365 D38 -0.91802 -0.00000 -0.00015 -0.00000 -0.00015 -0.91817 D39 1.28254 -0.00000 0.00002 0.00015 0.00016 1.28271 D40 -0.80413 0.00000 0.00005 0.00013 0.00018 -0.80394 D41 -2.90536 -0.00000 0.00002 0.00016 0.00018 -2.90518 D42 -2.96245 0.00000 0.00005 0.00014 0.00018 -2.96226 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0.00008 0.00002 1.05349 D62 -1.04011 0.00000 -0.00005 0.00006 0.00001 -1.04010 D63 1.78125 -0.00000 -0.00010 0.00006 -0.00005 1.78120 D64 -1.35461 -0.00000 -0.00007 0.00001 -0.00006 -1.35466 D65 -2.32897 0.00000 -0.00012 0.00010 -0.00002 -2.32899 D66 0.81836 0.00000 -0.00009 0.00005 -0.00003 0.81833 D67 -0.24679 0.00000 -0.00013 0.00011 -0.00002 -0.24680 D68 2.90054 0.00000 -0.00010 0.00007 -0.00003 2.90052 D69 0.00026 0.00000 -0.00000 0.00004 0.00004 0.00030 D70 3.12853 0.00000 0.00001 0.00002 0.00004 3.12856 D71 -3.13145 -0.00000 0.00003 -0.00006 -0.00004 -3.13149 D72 -0.00319 -0.00000 0.00005 -0.00008 -0.00003 -0.00322 D73 -3.13124 -0.00000 -0.00001 -0.00005 -0.00006 -3.13130 D74 0.01652 -0.00000 0.00000 -0.00006 -0.00005 0.01647 D75 0.00065 -0.00000 -0.00004 0.00005 0.00001 0.00066 D76 -3.13478 -0.00000 -0.00003 0.00004 0.00002 -3.13476 D77 3.13221 0.00000 -0.00000 0.00004 0.00003 3.13225 D78 -0.00707 0.00000 0.00000 0.00001 0.00002 -0.00705 D79 0.00372 0.00000 -0.00002 0.00005 0.00003 0.00375 D80 -3.13556 0.00000 -0.00002 0.00003 0.00001 -3.13555 D81 0.00115 0.00000 0.00001 0.00000 0.00001 0.00116 D82 -3.14049 0.00000 0.00001 -0.00001 0.00001 -3.14048 D83 3.13645 0.00000 -0.00000 0.00001 0.00001 3.13645 D84 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D85 0.00438 -0.00000 -0.00005 -0.00000 -0.00005 0.00433 D86 3.13339 -0.00000 0.00004 -0.00001 0.00004 3.13343 D87 -3.13345 -0.00000 -0.00006 0.00002 -0.00004 -3.13349 D88 -0.00444 0.00000 0.00004 0.00002 0.00005 -0.00439 D89 -3.14053 0.00000 0.00032 -0.00002 0.00029 -3.14024 D90 0.00072 0.00000 0.00031 -0.00002 0.00029 0.00101 D91 -0.00286 -0.00000 0.00033 -0.00005 0.00028 -0.00258 D92 3.13840 -0.00000 0.00032 -0.00005 0.00028 3.13867 D93 3.14111 0.00000 0.00001 -0.00001 0.00000 3.14111 D94 -0.00171 -0.00000 -0.00001 0.00000 -0.00001 -0.00172 D95 -0.00281 0.00000 0.00000 0.00002 0.00002 -0.00278 D96 3.13755 -0.00000 -0.00002 0.00003 0.00001 3.13756 D97 3.13975 -0.00000 -0.00000 -0.00002 -0.00002 3.13972 D98 -0.00060 -0.00000 0.00002 -0.00003 -0.00001 -0.00062 D99 -0.00180 -0.00000 -0.00001 -0.00001 -0.00002 -0.00182 D100 3.14104 -0.00000 0.00001 -0.00002 -0.00001 3.14103 D101 3.13997 -0.00000 0.00002 -0.00001 0.00001 3.13999 D102 -0.00153 -0.00000 0.00005 -0.00001 0.00004 -0.00149 D103 -0.00129 -0.00000 0.00002 -0.00001 0.00002 -0.00127 D104 3.14040 -0.00000 0.00005 -0.00001 0.00004 3.14044 D105 -3.13967 0.00000 -0.00002 0.00001 -0.00001 -3.13968 D106 0.00228 0.00000 -0.00001 0.00000 -0.00001 0.00227 D107 0.00160 0.00000 -0.00002 0.00001 -0.00001 0.00158 D108 -3.13964 0.00000 -0.00001 0.00000 -0.00001 -3.13965 D109 0.00006 0.00000 -0.00001 -0.00000 -0.00001 0.00005 D110 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14156 0.00000 -0.00003 0.00000 -0.00003 3.14153 D112 0.00028 0.00000 -0.00002 0.00001 -0.00002 0.00026 D113 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D114 3.14091 -0.00000 0.00001 -0.00001 0.00000 3.14091 D115 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 D116 -0.00104 -0.00000 0.00000 -0.00001 -0.00000 -0.00104 D117 0.00090 -0.00000 -0.00001 0.00001 -0.00000 0.00089 D118 -3.14057 -0.00000 -0.00000 0.00000 -0.00000 -3.14058 D119 -3.14101 -0.00000 -0.00002 0.00000 -0.00002 -3.14103 D120 0.00070 -0.00000 -0.00001 -0.00000 -0.00001 0.00069 D121 -0.00059 0.00000 0.00001 -0.00000 0.00001 -0.00059 D122 3.14088 0.00000 0.00001 -0.00000 0.00001 3.14088 D123 3.14101 0.00000 0.00000 0.00000 0.00001 3.14102 D124 -0.00070 0.00000 -0.00000 0.00001 0.00001 -0.00070 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001560 0.000006 NO RMS Displacement 0.000347 0.000004 NO Predicted change in Energy=-1.088016D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758206 -1.460824 2.590354 2 9 0 -3.559816 -1.036478 1.723858 3 9 0 -6.950430 -0.992141 -1.512557 4 8 0 -0.808610 0.392414 -1.200727 5 7 0 -2.250719 1.997192 0.862110 6 7 0 1.599452 -1.025352 0.197376 7 7 0 -2.027170 2.788788 -0.222204 8 7 0 -3.931811 3.411308 0.843554 9 7 0 8.790355 0.597057 -1.731867 10 6 0 -1.522913 -0.147764 -0.109524 11 6 0 -0.843008 -1.503704 0.247878 12 6 0 -1.422454 0.829643 1.084072 13 6 0 -2.986227 -0.387610 -0.484491 14 6 0 -0.758948 -2.412324 -0.973794 15 6 0 0.515700 -1.312611 0.857184 16 6 0 -3.939017 -0.818947 0.438654 17 6 0 -3.441113 -0.169733 -1.786828 18 6 0 2.687963 -0.897030 1.032217 19 6 0 -5.272328 -1.029089 0.128282 20 6 0 -4.768557 -0.368313 -2.152206 21 6 0 -3.392588 2.373990 1.466917 22 6 0 2.414739 -1.096530 2.366680 23 6 0 -5.662761 -0.795922 -1.182497 24 6 0 3.996046 -0.576525 0.458309 25 6 0 -3.064520 3.616747 -0.177698 26 6 0 5.137842 -0.436186 1.263897 27 6 0 4.126839 -0.403015 -0.928673 28 6 0 6.368643 -0.134945 0.708667 29 6 0 5.353434 -0.101693 -1.496052 30 6 0 6.487616 0.034936 -0.680676 31 6 0 7.751922 0.343795 -1.257660 32 1 0 -1.483297 -1.972204 1.004050 33 1 0 -0.381611 1.149061 1.189130 34 1 0 -1.746457 0.371013 2.019173 35 1 0 -0.116272 -1.966350 -1.734179 36 1 0 -1.750139 -2.572393 -1.405755 37 1 0 -0.343818 -3.384229 -0.698234 38 1 0 -1.063677 1.329916 -1.268860 39 1 0 -2.719564 0.159942 -2.526719 40 1 0 -5.976095 -1.359416 0.881909 41 1 0 -5.110111 -0.197003 -3.166276 42 1 0 -3.774658 1.874089 2.346473 43 1 0 3.088347 -1.059660 3.210984 44 1 0 -3.186807 4.401187 -0.911336 45 1 0 5.065651 -0.563848 2.339555 46 1 0 3.246582 -0.508943 -1.553245 47 1 0 7.243909 -0.029263 1.340756 48 1 0 5.443847 0.029787 -2.569205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424500 0.000000 3 F 8.745091 4.687496 0.000000 4 O 4.501299 4.261932 6.303665 0.000000 5 N 4.898809 3.414601 6.054952 2.985010 0.000000 6 N 2.573650 5.380364 8.719258 3.124662 4.939783 7 N 5.807582 4.557283 6.340262 2.860945 1.361005 8 N 6.984643 4.549299 5.835553 4.800749 2.196848 9 N 9.350502 12.928155 15.822325 9.615826 11.427790 10 C 3.770540 2.880985 5.669164 1.411646 2.464672 11 C 2.837767 3.126957 6.376632 2.386399 3.822983 12 C 3.502913 2.908617 6.373375 2.405885 1.448606 13 C 4.962584 2.372096 4.139720 2.421456 2.835769 14 C 3.988766 4.124941 6.375080 2.814342 5.003974 15 C 1.756318 4.175788 7.839737 2.982601 4.313687 16 C 5.206315 1.357520 3.592469 3.735561 3.310635 17 C 6.201686 3.618045 3.614815 2.754922 3.623461 18 C 2.543544 6.287492 9.969129 4.344505 5.726782 19 C 6.528057 2.340644 2.347285 4.869468 4.339009 20 C 7.364140 4.114774 2.357728 4.143091 4.584890 21 C 5.761684 3.424220 5.732918 4.209502 1.345970 22 C 1.710802 6.009337 10.137346 5.033222 5.796666 23 C 7.476985 3.595433 1.343702 4.997525 4.860445 24 C 3.976331 7.674909 11.130247 5.174550 6.768245 25 C 6.932321 5.051113 6.174463 4.065961 2.089601 26 C 4.689412 8.730473 12.415479 6.490088 7.789325 27 C 4.984998 8.156094 11.108280 5.006533 7.045646 28 C 6.064298 10.020862 13.530201 7.445593 8.880481 29 C 6.297783 9.523008 12.336055 6.188873 8.233431 30 C 6.764841 10.386559 13.502889 7.323466 9.087856 31 C 8.183882 11.779220 14.765123 8.560859 10.357604 32 H 2.793242 2.388648 6.097818 3.302675 4.045391 33 H 3.173973 3.894034 7.418440 2.542884 2.078420 34 H 3.155188 2.314415 6.435266 3.353769 2.058527 35 H 4.440930 4.967965 6.906803 2.515486 5.196753 36 H 4.847294 3.927905 5.436142 3.117466 5.125904 37 H 3.965949 4.660590 7.073368 3.838172 5.918668 38 H 5.099119 4.559264 6.332866 0.973967 2.528904 39 H 6.395795 4.494981 4.500673 2.337529 3.883228 40 H 6.948372 2.579064 2.611071 5.840307 5.014543 41 H 8.317041 5.198225 2.598808 4.765890 5.405414 42 H 5.632759 2.984159 5.761329 4.855453 2.130934 43 H 2.444519 6.812500 11.094749 6.062837 6.585376 44 H 7.885945 6.054056 6.604113 4.670099 3.130585 45 H 4.406989 8.660320 12.625705 6.924953 7.891200 46 H 4.926205 7.572631 10.208535 4.169088 6.506532 47 H 6.758344 10.857335 14.510266 8.454585 9.720266 48 H 7.127286 10.031613 12.481144 6.410729 8.651644 6 7 8 9 10 6 N 0.000000 7 N 5.279782 0.000000 8 N 7.120138 2.269587 0.000000 9 N 7.619926 11.140091 13.281804 0.000000 10 C 3.257838 2.981663 4.402061 10.466626 0.000000 11 C 2.489374 4.477578 5.835484 10.056554 1.558390 12 C 3.655017 2.431108 3.608284 10.596465 1.545992 13 C 4.679755 3.328377 4.133959 11.883324 1.529514 14 C 2.976136 5.406001 6.876373 10.040928 2.541424 15 C 1.300916 4.944972 6.488139 8.878059 2.539161 16 C 5.547563 4.136139 4.249594 12.990502 2.566816 17 C 5.484199 3.633198 4.470296 12.255602 2.548199 18 C 1.377781 6.114843 7.900555 6.863793 4.426787 19 C 6.872128 5.022955 4.693157 14.278080 3.858937 20 C 6.819368 4.605149 4.894921 13.599732 3.841275 21 C 6.171525 2.211233 1.324904 12.720606 3.512847 22 C 2.318542 6.444267 7.932163 7.766260 4.747299 23 C 7.395703 5.195174 4.980146 14.530476 4.325473 24 C 2.452182 6.933078 8.882688 5.399959 5.564637 25 C 6.591084 1.328002 1.355491 12.331749 4.068506 26 C 3.742297 7.996647 9.860959 4.835602 6.806991 27 C 2.836014 6.968396 9.090197 4.836698 5.714530 28 C 4.878466 8.938927 10.894653 3.515213 7.933868 29 C 4.220572 8.028132 10.199545 3.515151 7.014894 30 C 5.078320 8.960775 11.058374 2.592988 8.032943 31 C 6.468739 10.133154 12.261091 1.169340 9.358548 32 H 3.324243 4.946367 5.916349 10.937745 2.137802 33 H 3.104232 2.718168 4.223873 9.641675 2.161210 34 H 4.057571 3.308807 3.924442 11.186858 2.202374 35 H 2.749562 5.343121 7.079707 9.268175 2.815209 36 H 4.022826 5.497255 6.754536 11.011529 2.758744 37 H 3.184764 6.416107 7.837737 10.017592 3.494503 38 H 3.845698 2.037674 4.125612 9.892088 1.933519 39 H 5.242090 3.563851 4.837320 11.545609 2.714680 40 H 7.613744 5.832724 5.190412 15.123084 4.720368 41 H 7.551063 5.204521 5.521506 13.996822 4.713189 42 H 6.473517 3.238593 2.155575 13.271895 3.897456 43 H 3.361520 7.264011 8.653144 7.725890 5.755089 44 H 7.320166 2.102258 2.148146 12.593533 4.909623 45 H 4.100787 8.252933 9.949583 5.638936 7.041328 46 H 2.458534 6.360752 8.523047 5.655843 4.996285 47 H 5.844605 9.815150 11.703908 3.496396 8.886761 48 H 4.852490 8.302807 10.534922 3.496004 7.390352 11 12 13 14 15 11 C 0.000000 12 C 2.545484 0.000000 13 C 2.524958 2.527347 0.000000 14 C 1.524840 3.896846 3.049534 0.000000 15 C 1.501286 2.897788 3.862540 2.487283 0.000000 16 C 3.176564 3.076931 1.395012 3.827101 4.501486 17 C 3.559445 3.649082 1.396593 3.589464 4.894215 18 C 3.667560 4.458656 5.895451 4.266308 2.218574 19 C 4.456280 4.380634 2.452192 4.847526 5.840629 20 C 4.739140 4.806766 2.440972 4.652268 6.153982 21 C 4.798221 2.532391 3.405813 5.983472 5.407173 22 C 3.907433 4.480990 6.148347 4.791906 2.435491 23 C 5.077099 5.075431 2.796026 5.167561 6.526917 24 C 4.931571 5.632853 7.048170 5.294436 3.579628 25 C 5.597789 3.472232 4.016856 6.503778 6.179606 26 C 6.159745 6.683722 8.310218 6.609426 4.722048 27 C 5.224478 6.030360 7.126938 5.283018 4.130010 28 C 7.354845 7.859552 9.434037 7.669399 5.972094 29 C 6.588082 7.310068 8.405650 6.555378 5.514319 30 C 7.547694 8.143409 9.485291 7.654260 6.312265 31 C 8.919234 9.480977 10.790764 8.950513 7.718754 32 H 1.096019 2.803650 2.643008 2.151802 2.110123 33 H 2.852368 1.093809 3.456355 4.183788 2.641057 34 H 2.732814 1.090748 2.894974 4.204758 3.049945 35 H 2.161189 4.179262 3.505821 1.090922 2.746257 36 H 2.167829 4.228530 2.673933 1.093010 3.441216 37 H 2.163491 4.700722 4.000967 1.092184 2.729413 38 H 3.221582 2.432135 2.694685 3.766203 3.741316 39 H 3.739995 3.894715 2.131107 3.587777 4.907764 40 H 5.174108 5.056530 3.427939 5.636566 6.492011 41 H 5.618904 5.719989 3.426249 5.352313 7.005895 42 H 4.940461 2.866598 3.708270 6.204193 5.547991 43 H 4.942948 5.332968 7.142033 5.843265 3.496122 44 H 6.457933 4.455392 4.811965 7.233418 7.034466 45 H 6.338036 6.753781 8.534579 6.951338 4.843566 46 H 4.578028 5.526948 6.324940 4.472459 3.730116 47 H 8.292563 8.712603 10.397866 8.664978 6.866558 48 H 7.057769 7.818714 8.694044 6.854481 6.150513 16 17 18 19 20 16 C 0.000000 17 C 2.371109 0.000000 18 C 6.653967 6.785391 0.000000 19 C 1.384994 2.785586 8.012538 0.000000 20 C 2.757492 1.391059 8.125255 2.427146 0.000000 21 C 3.398640 4.130343 6.918210 4.111728 4.744636 22 C 6.645641 7.238893 1.376678 8.006620 8.517650 23 C 2.366422 2.386011 8.640009 1.387425 1.386645 24 C 7.938790 7.779296 1.463959 9.285284 9.147481 25 C 4.562895 4.131410 7.411419 5.152847 4.762681 26 C 9.122330 9.109137 2.503590 10.488698 10.479080 27 C 8.191497 7.620022 2.481835 9.479107 8.979215 28 C 10.333858 10.122253 3.772648 11.689677 11.501143 29 C 9.518781 8.799616 3.758915 10.789131 10.146740 30 C 10.521250 9.992253 4.270823 11.835660 11.359113 31 C 11.870447 11.217297 5.694459 13.169538 12.572578 32 H 2.771324 3.856287 4.307690 4.001649 4.829840 33 H 4.134175 4.467224 3.692342 5.457916 5.719462 34 H 2.953196 4.201179 4.716576 4.238811 5.203854 35 H 4.544351 3.779573 4.081681 5.561667 4.936824 36 H 3.356726 2.962665 5.333600 4.140154 3.811300 37 H 4.560553 4.594699 4.286294 5.524493 5.548702 38 H 3.975021 2.858222 4.932448 5.022913 4.170182 39 H 3.352422 1.084785 6.559310 3.870327 2.148881 40 H 2.153664 3.868287 8.677689 1.082755 3.412665 41 H 3.841067 2.165451 8.884106 3.401881 1.083672 42 H 3.304425 4.623054 7.153449 3.948648 5.123896 43 H 7.558280 8.270667 2.221212 8.910941 9.537962 44 H 5.444088 4.660951 8.146252 5.909154 5.175889 45 H 9.206658 9.462949 2.733779 10.582060 10.813224 46 H 7.463015 6.700364 2.673439 8.698845 8.038718 47 H 11.247010 11.134236 4.648104 12.614513 12.514595 48 H 9.889677 8.921571 4.628621 11.101084 10.228664 21 22 23 24 25 21 C 0.000000 22 C 6.824890 0.000000 23 C 4.713960 8.827968 0.000000 24 C 8.019647 2.532353 9.799639 0.000000 25 C 2.087302 7.662318 5.218440 8.236482 0.000000 26 C 8.983682 3.011224 11.080039 1.404409 9.261922 27 C 8.366146 3.777777 9.800768 1.403900 8.272732 28 C 10.106994 4.393974 12.197052 2.426291 10.190456 29 C 9.560392 4.954425 11.042501 2.426417 9.296602 30 C 10.377946 5.211039 12.189086 2.806973 10.213994 31 C 11.650971 6.610287 13.463221 4.230620 11.352266 32 H 4.769596 4.221167 4.861332 5.680577 5.927324 33 H 3.262453 3.774768 6.107218 4.761893 3.893032 34 H 2.650783 4.426058 5.191326 6.025816 4.135011 35 H 6.310295 4.896902 5.695419 4.863104 6.502751 36 H 5.951184 5.809960 4.302825 6.362143 6.445244 37 H 6.865855 4.715602 5.935065 5.296718 7.529066 38 H 3.741442 5.586069 5.067367 5.676128 3.228560 39 H 4.615636 7.203134 3.373873 7.385946 4.193613 40 H 4.577670 8.525242 2.162747 10.011791 5.861931 41 H 5.570131 9.383289 2.144645 9.808352 5.259346 42 H 1.081433 6.865393 4.811187 8.363881 3.148427 43 H 7.538849 1.080721 9.795617 2.938462 8.438585 44 H 3.131767 8.505739 5.763143 8.845729 1.080984 45 H 8.996344 2.704038 11.294137 2.164094 9.482279 46 H 7.842911 4.050065 8.921670 2.147700 7.664428 47 H 10.905348 5.050986 13.173333 3.409813 11.039149 48 H 9.993406 5.899749 11.223257 3.410218 9.538233 26 27 28 29 30 26 C 0.000000 27 C 2.414662 0.000000 28 C 1.383438 2.788984 0.000000 29 C 2.788492 1.384648 2.427456 0.000000 30 C 2.413548 2.413830 1.404738 1.403522 0.000000 31 C 3.714840 3.715802 2.451345 2.451129 1.423648 32 H 6.801937 6.137703 8.069432 7.515997 8.390612 33 H 5.743079 5.217294 6.888066 6.454869 7.205813 34 H 6.972487 6.616987 8.235792 7.936543 8.671914 35 H 6.239838 4.593130 7.167682 5.783713 6.980426 36 H 7.689909 6.282729 8.736507 7.521520 8.670901 37 H 6.526064 5.378431 7.589095 6.623461 7.639339 38 H 6.927685 5.482722 7.829165 6.578787 7.684073 39 H 8.744310 7.052935 9.651434 8.142728 9.391255 40 H 11.158757 10.308356 12.406527 11.644518 12.638433 41 H 11.167103 9.506343 12.115314 10.596439 11.863359 42 H 9.270490 8.851296 10.469249 10.099048 10.856352 43 H 2.894874 4.318149 4.228124 5.310792 5.281874 44 H 9.870744 8.750432 10.700819 9.672308 10.616582 45 H 1.085610 3.404197 2.131090 3.874054 3.391508 46 H 3.393884 1.084510 3.873421 2.146614 3.400218 47 H 2.146395 3.873774 1.084802 3.409784 2.159233 48 H 3.873428 2.147830 3.409814 1.084951 2.157782 31 32 33 34 35 31 C 0.000000 32 H 9.786136 0.000000 33 H 8.531682 3.315156 0.000000 34 H 10.047764 2.567177 1.776832 0.000000 35 H 8.214153 3.060505 4.280412 4.712581 0.000000 36 H 9.940586 2.497717 4.738725 4.515948 1.773323 37 H 8.930405 2.487970 4.910630 4.842885 1.770689 38 H 8.870589 4.030657 2.557272 3.492397 3.461137 39 H 10.549707 4.305895 4.500213 4.653667 3.453457 40 H 13.997755 4.536041 6.138818 4.709310 6.445915 41 H 13.014115 5.804890 6.568117 6.206907 5.488162 42 H 12.173480 4.674014 3.657577 2.545577 6.692121 43 H 6.609644 5.157831 4.583334 5.180981 5.962073 44 H 11.672110 6.869554 4.780942 5.186983 7.116936 45 H 4.580374 6.830502 5.824964 6.883417 6.739039 46 H 4.594847 5.572490 4.840804 6.202171 3.669544 47 H 2.673764 8.947207 7.717512 9.024807 8.208520 48 H 2.673193 8.047449 7.022380 8.536399 5.966301 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964592 4.802809 0.000000 39 H 3.108376 4.642055 2.386002 0.000000 40 H 4.956151 6.190256 5.999180 4.952999 0.000000 41 H 4.475637 6.242371 4.722848 2.500232 4.299876 42 H 6.160283 6.977880 4.551502 5.272525 4.176940 43 H 6.856645 5.697839 6.558840 8.254726 9.363683 44 H 7.137176 8.291001 3.750760 4.562448 6.646834 45 H 8.032222 6.815062 7.360412 9.209455 11.165923 46 H 5.408031 4.678599 4.694743 6.081936 9.576589 47 H 9.741855 8.543236 8.813255 10.689432 13.294674 48 H 7.738113 6.975178 6.762330 8.164559 12.010627 41 42 43 44 45 41 H 0.000000 42 H 6.038481 0.000000 43 H 10.422492 7.513661 0.000000 44 H 5.470576 4.164747 9.283961 0.000000 45 H 11.575616 9.170313 2.216969 10.164789 0.000000 46 H 8.516660 8.377616 4.798563 8.118492 4.297199 47 H 13.151551 11.226889 4.672062 11.554248 2.455237 48 H 10.573267 10.608778 6.336076 9.815592 4.958968 46 47 48 46 H 0.000000 47 H 4.958221 0.000000 48 H 2.479996 4.304824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936177 0.0606211 0.0594461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3403659345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000009 0.000028 -0.000024 Rot= 1.000000 0.000007 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 1528 399. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1461 487. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759462 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001169 -0.000003630 -0.000004936 2 9 -0.000000717 -0.000003433 -0.000001199 3 9 0.000005624 0.000002960 -0.000001059 4 8 0.000001496 0.000000180 0.000003526 5 7 0.000000521 -0.000010961 -0.000012102 6 7 0.000002034 0.000003602 -0.000005547 7 7 0.000006512 0.000001239 0.000010197 8 7 -0.000003476 -0.000002986 0.000000082 9 7 0.000003973 0.000001544 0.000001370 10 6 0.000004550 0.000001045 -0.000002552 11 6 -0.000005129 -0.000002464 -0.000006721 12 6 -0.000004609 0.000000336 0.000007279 13 6 -0.000001468 0.000001179 0.000001473 14 6 0.000000721 -0.000002500 -0.000003600 15 6 -0.000000035 -0.000004412 0.000005671 16 6 -0.000004516 -0.000001767 -0.000004496 17 6 -0.000001995 0.000002898 -0.000004636 18 6 -0.000004300 -0.000003865 -0.000000510 19 6 0.000006771 -0.000000485 0.000002527 20 6 0.000002418 0.000004125 -0.000001015 21 6 0.000000308 0.000007003 0.000013728 22 6 0.000003232 -0.000004252 -0.000000514 23 6 -0.000007274 0.000000575 -0.000007704 24 6 0.000001377 -0.000000304 0.000002174 25 6 -0.000006309 0.000000570 0.000010100 26 6 0.000000082 -0.000001963 0.000003750 27 6 0.000001359 0.000002634 -0.000004651 28 6 0.000002430 -0.000001316 0.000005620 29 6 -0.000001706 0.000002148 -0.000000802 30 6 0.000001452 -0.000000070 -0.000001314 31 6 -0.000007432 0.000005797 0.000006705 32 1 0.000000452 0.000001331 -0.000003947 33 1 -0.000000591 -0.000003464 0.000000626 34 1 0.000001221 -0.000001726 0.000000706 35 1 0.000001923 0.000003952 -0.000004354 36 1 0.000002158 0.000002541 -0.000004254 37 1 -0.000000135 0.000002340 -0.000005266 38 1 -0.000001719 0.000001050 0.000001359 39 1 0.000001020 0.000004772 0.000000279 40 1 -0.000001381 -0.000001878 -0.000003927 41 1 0.000000976 0.000004791 -0.000002145 42 1 0.000001108 -0.000003889 0.000001343 43 1 -0.000001012 -0.000005644 -0.000001015 44 1 0.000000745 0.000000135 0.000007076 45 1 -0.000000144 -0.000003065 -0.000001024 46 1 0.000001406 0.000003025 0.000000416 47 1 -0.000000908 -0.000002178 0.000002090 48 1 0.000000152 0.000004478 0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013728 RMS 0.000003900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005914 RMS 0.000001669 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= -1.03D-08 DEPred=-1.09D-08 R= 9.51D-01 Trust test= 9.51D-01 RLast= 1.22D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00113 0.00250 0.00486 0.00488 0.00640 Eigenvalues --- 0.00963 0.00991 0.01287 0.01461 0.01521 Eigenvalues --- 0.01726 0.01801 0.01837 0.02030 0.02041 Eigenvalues --- 0.02109 0.02117 0.02125 0.02150 0.02170 Eigenvalues --- 0.02172 0.02183 0.02200 0.02207 0.02216 Eigenvalues --- 0.02234 0.02242 0.02257 0.02259 0.02272 Eigenvalues --- 0.02381 0.02439 0.02456 0.02497 0.02868 Eigenvalues --- 0.03406 0.03806 0.04098 0.04918 0.05116 Eigenvalues --- 0.05462 0.05639 0.05669 0.05839 0.06099 Eigenvalues --- 0.07656 0.07846 0.08099 0.09329 0.12593 Eigenvalues --- 0.14825 0.15881 0.15946 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16013 Eigenvalues --- 0.16019 0.16035 0.16119 0.16231 0.17002 Eigenvalues --- 0.17466 0.19320 0.19730 0.21957 0.22015 Eigenvalues --- 0.22756 0.22852 0.23375 0.23804 0.24007 Eigenvalues --- 0.24152 0.24268 0.24742 0.24928 0.24969 Eigenvalues --- 0.25018 0.25263 0.25687 0.25991 0.27064 Eigenvalues --- 0.27868 0.28287 0.29720 0.30038 0.31010 Eigenvalues --- 0.32271 0.33188 0.33633 0.33887 0.34345 Eigenvalues --- 0.34384 0.34520 0.34597 0.34904 0.35304 Eigenvalues --- 0.35366 0.35392 0.35435 0.35537 0.35625 Eigenvalues --- 0.35681 0.35832 0.35907 0.36169 0.36488 Eigenvalues --- 0.36738 0.40795 0.41433 0.41948 0.42231 Eigenvalues --- 0.43168 0.43362 0.44972 0.45239 0.46108 Eigenvalues --- 0.46715 0.46874 0.47030 0.47337 0.47606 Eigenvalues --- 0.48011 0.48472 0.49078 0.50660 0.51357 Eigenvalues --- 0.52183 0.53150 0.54518 0.55578 0.59972 Eigenvalues --- 0.61509 0.64671 1.22496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.07024825D-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: 1.56931 -0.31973 -0.24958 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026160 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31896 -0.00000 -0.00003 0.00000 -0.00003 3.31893 R2 3.23295 0.00000 0.00002 -0.00001 0.00001 3.23296 R3 2.56534 0.00000 -0.00000 0.00000 0.00000 2.56534 R4 2.53923 -0.00001 -0.00000 -0.00001 -0.00001 2.53922 R5 2.66762 -0.00000 0.00001 -0.00001 -0.00000 2.66762 R6 1.84053 -0.00000 -0.00000 -0.00000 -0.00000 1.84053 R7 2.57193 -0.00000 0.00000 -0.00001 -0.00001 2.57192 R8 2.73747 -0.00000 -0.00001 -0.00000 -0.00001 2.73745 R9 2.54351 0.00001 -0.00001 0.00002 0.00000 2.54352 R10 2.45838 0.00000 -0.00000 0.00001 0.00000 2.45838 R11 2.60363 -0.00000 -0.00001 0.00000 -0.00001 2.60362 R12 2.50956 0.00000 0.00001 0.00000 0.00001 2.50957 R13 2.50371 -0.00000 0.00000 0.00000 0.00000 2.50371 R14 2.56151 -0.00000 -0.00001 -0.00000 -0.00001 2.56150 R15 2.20973 0.00000 -0.00000 0.00000 -0.00000 2.20973 R16 2.94493 0.00000 -0.00003 0.00002 -0.00001 2.94492 R17 2.92150 0.00000 0.00000 0.00001 0.00001 2.92151 R18 2.89036 0.00000 0.00004 -0.00002 0.00002 2.89038 R19 2.88153 0.00000 0.00001 -0.00000 0.00001 2.88154 R20 2.83702 0.00000 0.00001 0.00001 0.00001 2.83703 R21 2.07118 -0.00000 0.00001 -0.00001 0.00000 2.07118 R22 2.06700 -0.00000 -0.00000 -0.00000 -0.00000 2.06700 R23 2.06122 -0.00000 0.00000 -0.00000 -0.00000 2.06122 R24 2.63619 0.00000 0.00001 -0.00000 0.00000 2.63619 R25 2.63918 0.00000 -0.00001 0.00001 -0.00000 2.63918 R26 2.06154 0.00000 -0.00000 0.00001 0.00000 2.06155 R27 2.06549 -0.00000 0.00000 -0.00001 -0.00000 2.06549 R28 2.06393 -0.00000 -0.00000 -0.00000 -0.00000 2.06392 R29 2.61726 -0.00000 -0.00000 -0.00001 -0.00001 2.61725 R30 2.62872 -0.00000 0.00001 -0.00001 0.00000 2.62872 R31 2.04995 0.00000 -0.00000 0.00000 0.00000 2.04995 R32 2.60154 -0.00000 0.00000 -0.00000 0.00000 2.60155 R33 2.76648 0.00000 0.00001 -0.00000 0.00001 2.76649 R34 2.62185 0.00000 0.00000 0.00001 0.00001 2.62186 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62038 0.00000 -0.00001 0.00001 -0.00000 2.62038 R37 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R38 2.04361 -0.00000 0.00000 -0.00001 -0.00000 2.04361 R39 2.04227 -0.00000 -0.00000 -0.00000 -0.00000 2.04227 R40 2.65395 0.00000 -0.00000 0.00000 0.00000 2.65395 R41 2.65299 0.00000 0.00000 0.00001 0.00001 2.65299 R42 2.04276 -0.00000 0.00000 -0.00000 0.00000 2.04276 R43 2.61432 -0.00000 -0.00001 0.00000 -0.00001 2.61431 R44 2.05151 -0.00000 0.00000 -0.00001 -0.00000 2.05150 R45 2.61660 -0.00000 -0.00000 -0.00000 -0.00001 2.61660 R46 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R47 2.65457 0.00000 0.00000 0.00001 0.00001 2.65458 R48 2.04998 -0.00000 0.00000 -0.00000 0.00000 2.04998 R49 2.65227 0.00000 -0.00001 0.00000 -0.00000 2.65227 R50 2.05026 0.00000 0.00001 -0.00000 0.00000 2.05026 R51 2.69030 -0.00000 0.00001 -0.00001 -0.00001 2.69030 A1 1.55750 0.00000 0.00000 0.00000 0.00001 1.55751 A2 1.86491 -0.00000 0.00000 -0.00000 -0.00000 1.86491 A3 2.09087 0.00000 0.00002 0.00000 0.00003 2.09089 A4 1.91189 -0.00000 0.00000 0.00000 0.00001 1.91190 A5 2.26770 -0.00000 -0.00003 0.00001 -0.00001 2.26768 A6 1.95132 -0.00000 0.00000 -0.00001 -0.00001 1.95132 A7 1.77994 -0.00000 -0.00000 -0.00000 -0.00000 1.77993 A8 1.78517 -0.00000 0.00001 -0.00000 0.00001 1.78518 A9 1.86446 -0.00000 0.00003 -0.00001 0.00002 1.86448 A10 1.89863 -0.00000 -0.00001 -0.00001 -0.00002 1.89862 A11 1.93329 -0.00000 0.00001 -0.00003 -0.00002 1.93327 A12 1.92269 -0.00000 -0.00002 0.00002 0.00000 1.92269 A13 1.91472 -0.00000 -0.00002 0.00001 -0.00001 1.91472 A14 1.92899 0.00000 -0.00000 0.00002 0.00002 1.92900 A15 1.93775 0.00000 0.00002 0.00002 0.00003 1.93778 A16 1.95755 0.00000 0.00001 -0.00000 0.00001 1.95755 A17 1.84967 -0.00000 -0.00002 -0.00001 -0.00002 1.84965 A18 1.92956 -0.00000 0.00000 -0.00003 -0.00002 1.92954 A19 1.90736 0.00000 -0.00000 0.00002 0.00002 1.90738 A20 1.87875 0.00000 -0.00001 0.00000 -0.00001 1.87874 A21 1.93275 0.00000 -0.00000 0.00000 -0.00000 1.93275 A22 1.90015 -0.00000 0.00001 -0.00001 0.00000 1.90015 A23 1.87592 -0.00000 -0.00000 0.00001 0.00001 1.87593 A24 1.89717 -0.00000 0.00002 -0.00005 -0.00004 1.89713 A25 1.95709 0.00000 -0.00002 0.00005 0.00003 1.95711 A26 1.89981 0.00000 -0.00000 -0.00000 -0.00001 1.89980 A27 2.14087 0.00000 -0.00000 0.00001 0.00001 2.14088 A28 2.11269 -0.00000 0.00000 -0.00001 -0.00001 2.11268 A29 2.02959 -0.00000 0.00000 0.00000 0.00000 2.02959 A30 1.92550 -0.00000 -0.00002 0.00000 -0.00002 1.92548 A31 1.93254 0.00000 -0.00000 0.00001 0.00000 1.93254 A32 1.92738 -0.00000 0.00001 -0.00001 -0.00000 1.92737 A33 1.89509 -0.00000 -0.00000 0.00000 0.00000 1.89509 A34 1.89202 0.00000 0.00001 -0.00000 0.00001 1.89203 A35 1.89028 0.00000 0.00001 0.00000 0.00001 1.89028 A36 1.98680 0.00000 0.00001 0.00000 0.00001 1.98681 A37 2.11149 0.00000 -0.00000 0.00001 0.00001 2.11150 A38 2.18488 -0.00000 -0.00000 -0.00001 -0.00002 2.18487 A39 2.07745 0.00000 0.00000 -0.00000 0.00000 2.07746 A40 2.04514 -0.00000 0.00001 0.00000 0.00001 2.04515 A41 2.16052 -0.00000 -0.00001 0.00000 -0.00001 2.16051 A42 2.13351 0.00000 0.00001 -0.00000 0.00000 2.13351 A43 2.05646 -0.00000 -0.00002 0.00000 -0.00002 2.05644 A44 2.09320 0.00000 0.00001 0.00000 0.00001 2.09322 A45 2.00100 0.00000 0.00000 0.00001 0.00001 2.00101 A46 2.08148 0.00000 -0.00000 0.00001 0.00000 2.08148 A47 2.20070 -0.00000 0.00000 -0.00001 -0.00001 2.20069 A48 2.04556 0.00000 0.00001 -0.00000 0.00001 2.04556 A49 2.11301 0.00000 -0.00000 0.00001 0.00001 2.11302 A50 2.12461 -0.00000 -0.00001 -0.00001 -0.00001 2.12460 A51 2.06657 -0.00000 -0.00001 0.00000 -0.00001 2.06657 A52 2.12233 -0.00000 0.00000 -0.00000 -0.00000 2.12233 A53 2.09428 0.00000 0.00001 0.00000 0.00001 2.09429 A54 1.93161 0.00000 -0.00000 -0.00000 -0.00000 1.93161 A55 2.13623 -0.00000 -0.00000 -0.00001 -0.00001 2.13622 A56 2.21529 0.00000 0.00001 0.00001 0.00002 2.21531 A57 1.92811 -0.00000 -0.00001 -0.00000 -0.00001 1.92810 A58 2.10441 0.00000 0.00002 -0.00001 0.00001 2.10442 A59 2.25060 0.00000 -0.00001 0.00001 0.00000 2.25060 A60 2.06826 -0.00000 -0.00001 0.00000 -0.00001 2.06825 A61 2.08430 0.00000 0.00001 0.00000 0.00001 2.08431 A62 2.13063 -0.00000 -0.00000 -0.00000 -0.00000 2.13062 A63 2.12169 -0.00000 -0.00000 -0.00001 -0.00001 2.12169 A64 2.09163 0.00000 0.00000 -0.00000 -0.00000 2.09163 A65 2.06987 0.00000 0.00000 0.00001 0.00001 2.06987 A66 2.01590 0.00000 -0.00001 0.00001 -0.00000 2.01590 A67 2.11537 -0.00000 0.00000 -0.00001 -0.00001 2.11536 A68 2.15188 -0.00000 0.00000 0.00000 0.00001 2.15189 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09733 0.00000 -0.00000 0.00001 0.00000 2.09733 A71 2.07422 0.00000 0.00000 -0.00000 -0.00000 2.07422 A72 2.11093 -0.00000 -0.00001 0.00000 -0.00001 2.11093 A73 2.07290 0.00000 -0.00000 0.00000 -0.00000 2.07290 A74 2.09935 -0.00000 0.00001 -0.00000 0.00001 2.09936 A75 2.09281 -0.00000 0.00001 -0.00001 -0.00000 2.09281 A76 2.10039 0.00000 0.00000 -0.00000 0.00000 2.10039 A77 2.08998 0.00000 -0.00001 0.00001 0.00000 2.08998 A78 2.09323 -0.00000 0.00001 -0.00001 0.00000 2.09323 A79 2.10076 0.00000 -0.00000 0.00000 -0.00000 2.10076 A80 2.08920 0.00000 -0.00001 0.00001 -0.00000 2.08920 A81 2.08791 0.00000 -0.00001 0.00001 0.00000 2.08791 A82 2.09705 -0.00000 0.00000 -0.00001 -0.00000 2.09704 A83 2.09823 -0.00000 0.00001 -0.00001 0.00000 2.09823 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14206 0.00000 -0.00005 0.00017 0.00012 3.14218 D1 0.00792 -0.00000 0.00001 -0.00004 -0.00003 0.00789 D2 -3.12856 -0.00000 0.00001 -0.00004 -0.00003 -3.12859 D3 -0.00655 0.00000 -0.00000 0.00003 0.00003 -0.00652 D4 -3.13686 0.00000 0.00002 0.00001 0.00003 -3.13683 D5 -2.87573 -0.00000 -0.00007 -0.00010 -0.00017 -2.87590 D6 -0.80063 -0.00000 -0.00008 -0.00008 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0.00000 -0.00002 0.00002 -0.00000 -0.00062 D99 -0.00182 -0.00000 -0.00000 -0.00001 -0.00002 -0.00184 D100 3.14103 -0.00000 -0.00001 0.00000 -0.00001 3.14102 D101 3.13999 -0.00000 -0.00002 0.00000 -0.00002 3.13997 D102 -0.00149 -0.00000 -0.00003 -0.00001 -0.00004 -0.00152 D103 -0.00127 -0.00000 -0.00001 -0.00000 -0.00002 -0.00129 D104 3.14044 -0.00000 -0.00003 -0.00001 -0.00004 3.14040 D105 -3.13968 0.00000 0.00002 -0.00000 0.00002 -3.13967 D106 0.00227 0.00000 0.00001 -0.00000 0.00001 0.00228 D107 0.00158 0.00000 0.00001 0.00000 0.00002 0.00160 D108 -3.13965 0.00000 0.00001 0.00000 0.00001 -3.13964 D109 0.00005 0.00000 0.00000 0.00000 0.00001 0.00006 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14153 0.00000 0.00002 0.00001 0.00003 3.14155 D112 0.00026 0.00000 0.00001 0.00001 0.00002 0.00028 D113 -0.00067 -0.00000 -0.00000 -0.00000 -0.00001 -0.00067 D114 3.14091 -0.00000 -0.00001 0.00000 -0.00001 3.14090 D115 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D116 -0.00104 0.00000 -0.00001 0.00000 -0.00000 -0.00104 D117 0.00089 -0.00000 0.00001 -0.00000 0.00000 0.00089 D118 -3.14058 -0.00000 0.00000 -0.00001 -0.00001 -3.14058 D119 -3.14103 0.00000 0.00001 0.00000 0.00001 -3.14102 D120 0.00069 -0.00000 0.00001 -0.00000 0.00000 0.00069 D121 -0.00059 0.00000 -0.00001 0.00001 -0.00000 -0.00059 D122 3.14088 0.00000 -0.00000 0.00001 0.00001 3.14089 D123 3.14102 0.00000 -0.00000 -0.00000 -0.00000 3.14102 D124 -0.00070 0.00000 0.00000 0.00000 0.00001 -0.00069 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001231 0.000006 NO RMS Displacement 0.000262 0.000004 NO Predicted change in Energy=-4.220031D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758135 -1.461281 2.590208 2 9 0 -3.559734 -1.036207 1.723965 3 9 0 -6.950576 -0.992045 -1.512205 4 8 0 -0.808695 0.392262 -1.201001 5 7 0 -2.250492 1.997201 0.861935 6 7 0 1.599390 -1.025353 0.197325 7 7 0 -2.027162 2.788707 -0.222485 8 7 0 -3.931492 3.411428 0.843713 9 7 0 8.790313 0.597377 -1.731565 10 6 0 -1.522899 -0.147827 -0.109690 11 6 0 -0.843054 -1.503793 0.247710 12 6 0 -1.422233 0.829647 1.083840 13 6 0 -2.986275 -0.387602 -0.484500 14 6 0 -0.758953 -2.412426 -0.973954 15 6 0 0.515643 -1.312765 0.857079 16 6 0 -3.939019 -0.818789 0.438767 17 6 0 -3.441240 -0.169852 -1.786829 18 6 0 2.687890 -0.897169 1.032194 19 6 0 -5.272357 -1.028888 0.128510 20 6 0 -4.768718 -0.368416 -2.152098 21 6 0 -3.392137 2.374169 1.467061 22 6 0 2.414677 -1.096940 2.366618 23 6 0 -5.662874 -0.795862 -1.182276 24 6 0 3.995977 -0.576530 0.458355 25 6 0 -3.064472 3.616716 -0.177794 26 6 0 5.137713 -0.436086 1.264009 27 6 0 4.126824 -0.402994 -0.928625 28 6 0 6.368516 -0.134739 0.708848 29 6 0 5.353423 -0.101567 -1.495931 30 6 0 6.487549 0.035155 -0.680492 31 6 0 7.751856 0.344130 -1.257402 32 1 0 -1.483391 -1.972260 1.003864 33 1 0 -0.381360 1.149031 1.188683 34 1 0 -1.746073 0.371096 2.019035 35 1 0 -0.116155 -1.966496 -1.734265 36 1 0 -1.750110 -2.572403 -1.406021 37 1 0 -0.343937 -3.384365 -0.698349 38 1 0 -1.063836 1.329735 -1.269238 39 1 0 -2.719714 0.159702 -2.526797 40 1 0 -5.976098 -1.359090 0.882217 41 1 0 -5.110328 -0.197216 -3.166169 42 1 0 -3.774006 1.874344 2.346747 43 1 0 3.088289 -1.060243 3.210926 44 1 0 -3.186908 4.401090 -0.911478 45 1 0 5.065469 -0.563730 2.339665 46 1 0 3.246608 -0.508992 -1.553240 47 1 0 7.243738 -0.028974 1.340986 48 1 0 5.443885 0.029926 -2.569080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424371 0.000000 3 F 8.744953 4.687490 0.000000 4 O 4.501538 4.261944 6.303639 0.000000 5 N 4.898965 3.414495 6.054992 2.985015 0.000000 6 N 2.573642 5.380271 8.719262 3.124711 4.939548 7 N 5.807884 4.557128 6.340148 2.860962 1.361002 8 N 6.984707 4.549121 5.835734 4.800841 2.196846 9 N 9.350491 12.927991 15.822451 9.615847 11.427385 10 C 3.770640 2.881008 5.669165 1.411646 2.464669 11 C 2.837765 3.127030 6.376599 2.386413 3.822972 12 C 3.503070 2.908622 6.373428 2.405874 1.448598 13 C 4.962582 2.372101 4.139711 2.421450 2.835762 14 C 3.988670 4.125182 6.375217 2.814303 5.003997 15 C 1.756302 4.175724 7.839694 2.982730 4.313630 16 C 5.206222 1.357521 3.592463 3.735560 3.310588 17 C 6.201692 3.618050 3.614811 2.754898 3.623527 18 C 2.543539 6.287344 9.969102 4.344640 5.726603 19 C 6.527921 2.340643 2.347280 4.869451 4.338986 20 C 7.364097 4.114785 2.357728 4.143067 4.584976 21 C 5.761674 3.424142 5.733229 4.209594 1.345970 22 C 1.710809 6.009183 10.137270 5.033463 5.796687 23 C 7.476882 3.595442 1.343696 4.997504 4.860489 24 C 3.976331 7.674753 11.130264 5.174639 6.767964 25 C 6.932547 5.050907 6.174394 4.066029 2.089600 26 C 4.689406 8.730251 12.415441 6.490162 7.788974 27 C 4.985000 8.156002 11.108390 5.006592 7.045367 28 C 6.064290 10.020642 13.530199 7.445644 8.880085 29 C 6.297780 9.522902 12.336191 6.188905 8.233097 30 C 6.764835 10.386391 13.502966 7.323498 9.087467 31 C 8.183872 11.779048 14.765223 8.560872 10.357181 32 H 2.793210 2.388711 6.097667 3.302667 4.045393 33 H 3.174342 3.894079 7.418464 2.542813 2.078416 34 H 3.155138 2.314505 6.435423 3.353768 2.058528 35 H 4.440799 4.968202 6.907111 2.515496 5.196782 36 H 4.847240 3.928289 5.436327 3.117297 5.125943 37 H 3.965781 4.660773 7.073417 3.838173 5.918673 38 H 5.099478 4.559217 6.332725 0.973966 2.528945 39 H 6.395839 4.494977 4.500679 2.337480 3.883307 40 H 6.948206 2.579071 2.611051 5.840299 5.014503 41 H 8.317006 5.198236 2.598820 4.765859 5.405529 42 H 5.632581 2.984138 5.761797 4.855529 2.130929 43 H 2.444533 6.812330 11.094658 6.063114 6.585462 44 H 7.886226 6.053822 6.603937 4.670163 3.130583 45 H 4.406983 8.660049 12.625597 6.925030 7.890839 46 H 4.926207 7.572604 10.208702 4.169150 6.506319 47 H 6.758337 10.857081 14.510230 8.454633 9.719840 48 H 7.127286 10.031552 12.481349 6.410747 8.651327 6 7 8 9 10 6 N 0.000000 7 N 5.279694 0.000000 8 N 7.119936 2.269588 0.000000 9 N 7.619924 11.139884 13.281387 0.000000 10 C 3.257759 2.981651 4.402113 10.466525 0.000000 11 C 2.489373 4.477583 5.835500 10.056550 1.558385 12 C 3.654742 2.431119 3.608273 10.596063 1.545996 13 C 4.679737 3.328286 4.134031 11.883324 1.529524 14 C 2.976180 5.406001 6.876496 10.040984 2.541451 15 C 1.300919 4.945037 6.488080 8.878057 2.539168 16 C 5.547516 4.135998 4.249562 12.990448 2.566833 17 C 5.484223 3.633161 4.470532 12.255716 2.548198 18 C 1.377777 6.114868 7.900364 6.863788 4.426754 19 C 6.872093 5.022801 4.693170 14.278071 3.858944 20 C 6.819396 4.605103 4.895207 13.599887 3.841280 21 C 6.171250 2.211236 1.324905 12.720074 3.512928 22 C 2.318545 6.444505 7.932117 7.766245 4.747359 23 C 7.395704 5.195069 4.980322 14.530569 4.325481 24 C 2.452184 6.933005 8.882402 5.399951 5.564571 25 C 6.590988 1.328009 1.355486 12.331526 4.068523 26 C 3.742296 7.996523 9.860552 4.835597 6.806900 27 C 2.836021 6.968294 9.089964 4.836692 5.714467 28 C 4.878464 8.938754 10.894203 3.515211 7.933764 29 C 4.220576 8.027975 10.199251 3.515147 7.014814 30 C 5.078320 8.960587 11.057976 2.592985 8.032843 31 C 6.468737 10.132927 12.260653 1.169340 9.358437 32 H 3.324256 4.946355 5.916328 10.937760 2.137783 33 H 3.103885 2.718197 4.223847 9.641149 2.161186 34 H 4.057193 3.308817 3.924418 11.186314 2.202398 35 H 2.749525 5.343162 7.079889 9.268151 2.815267 36 H 4.022839 5.497183 6.754699 11.011540 2.758744 37 H 3.184916 6.416113 7.837812 10.017801 3.494516 38 H 3.845779 2.037717 4.125707 9.892135 1.933516 39 H 5.242123 3.563867 4.837609 11.545764 2.714654 40 H 7.613703 5.832554 5.190351 15.123046 4.720384 41 H 7.551107 5.204510 5.521876 13.997045 4.713189 42 H 6.473148 3.238592 2.155584 13.271224 3.897531 43 H 3.361522 7.264335 8.653142 7.725866 5.755176 44 H 7.320135 2.102261 2.148146 12.593434 4.909627 45 H 4.100783 8.252809 9.949124 5.638932 7.041229 46 H 2.458543 6.360690 8.522922 5.655839 4.996246 47 H 5.844604 9.814956 11.703393 3.496395 8.886648 48 H 4.852499 8.302645 10.534676 3.496000 7.390282 11 12 13 14 15 11 C 0.000000 12 C 2.545487 0.000000 13 C 2.524957 2.527373 0.000000 14 C 1.524844 3.896857 3.049663 0.000000 15 C 1.501293 2.897708 3.862537 2.487274 0.000000 16 C 3.176591 3.076958 1.395014 3.827307 4.501445 17 C 3.559398 3.649127 1.396592 3.589508 4.894223 18 C 3.667557 4.458439 5.895437 4.266305 2.218568 19 C 4.456284 4.380669 2.452183 4.847724 5.840577 20 C 4.739092 4.806830 2.440974 4.652335 6.153975 21 C 4.798253 2.532376 3.405979 5.983620 5.407060 22 C 3.907443 4.480975 6.148359 4.791853 2.435492 23 C 5.077075 5.075490 2.796024 5.167700 6.526885 24 C 4.931572 5.632545 7.048156 5.294467 3.579629 25 C 5.597800 3.472236 4.016808 6.503833 6.179641 26 C 6.159743 6.683370 8.310163 6.609468 4.722043 27 C 5.224482 6.030046 7.126967 5.283057 4.130018 28 C 7.354842 7.859163 9.433989 7.669452 5.972089 29 C 6.588084 7.309713 8.405676 6.555431 5.514325 30 C 7.547692 8.143018 9.485277 7.654316 6.312264 31 C 8.919230 9.480562 10.790750 8.950576 7.718751 32 H 1.096021 2.803715 2.642920 2.151818 2.110122 33 H 2.852379 1.093808 3.456351 4.183724 2.641025 34 H 2.732809 1.090748 2.895067 4.204805 3.049735 35 H 2.161180 4.179231 3.506053 1.090924 2.746197 36 H 2.167834 4.228576 2.674072 1.093009 3.441213 37 H 2.163491 4.700725 4.001034 1.092182 2.729425 38 H 3.221608 2.432183 2.694594 3.766154 3.741495 39 H 3.739914 3.894738 2.131097 3.587722 4.907781 40 H 5.174136 5.056571 3.427936 5.636799 6.491955 41 H 5.618837 5.720058 3.426251 5.352329 7.005892 42 H 4.940471 2.866560 3.708488 6.204354 5.547780 43 H 4.942960 5.333010 7.142055 5.843192 3.496123 44 H 6.457941 4.455398 4.811874 7.233455 7.034544 45 H 6.338031 6.753435 8.534490 6.951377 4.843556 46 H 4.578033 5.526683 6.325012 4.472489 3.730129 47 H 8.292560 8.712199 10.397797 8.665036 6.866553 48 H 7.057776 7.818373 8.694101 6.854539 6.150525 16 17 18 19 20 16 C 0.000000 17 C 2.371113 0.000000 18 C 6.653888 6.785434 0.000000 19 C 1.384988 2.785580 8.012461 0.000000 20 C 2.757502 1.391060 8.125288 2.427148 0.000000 21 C 3.398742 4.130648 6.917911 4.111902 4.745004 22 C 6.645557 7.238949 1.376679 8.006513 8.517670 23 C 2.366428 2.386007 8.639988 1.387431 1.386643 24 C 7.938717 7.779359 1.463964 9.285227 9.147549 25 C 4.562750 4.131470 7.411403 5.152691 4.762732 26 C 9.122200 9.109167 2.503591 10.488581 10.479110 27 C 8.191487 7.620135 2.481843 9.479129 8.979351 28 C 10.333738 10.122300 3.772646 11.689578 11.501201 29 C 9.518768 8.799738 3.758918 10.789159 10.146897 30 C 10.521182 9.992340 4.270822 11.835627 11.359227 31 C 11.870380 11.217392 5.694456 13.169513 12.572708 32 H 2.771270 3.856140 4.307692 4.001557 4.829678 33 H 4.134202 4.467212 3.692116 5.457944 5.719473 34 H 2.953318 4.201287 4.716183 4.238953 5.204000 35 H 4.544622 3.779800 4.081596 5.561966 4.937083 36 H 3.357041 2.962632 5.333587 4.140465 3.811323 37 H 4.560682 4.594689 4.286362 5.524608 5.548695 38 H 3.974936 2.858096 4.932660 5.022794 4.170050 39 H 3.352420 1.084786 6.559388 3.870322 2.148890 40 H 2.153664 3.868281 8.677590 1.082756 3.412663 41 H 3.841078 2.165452 8.884165 3.401888 1.083672 42 H 3.304631 4.623410 7.153002 3.948974 5.124357 43 H 7.558189 8.270738 2.221213 8.910818 9.537988 44 H 5.443893 4.660948 8.146328 5.908920 5.175853 45 H 9.206480 9.462938 2.733778 10.581882 10.813201 46 H 7.463062 6.700515 2.673446 8.698928 8.038896 47 H 11.246860 11.134264 4.648103 12.614380 12.514630 48 H 9.889708 8.921730 4.628626 11.101167 10.228871 21 22 23 24 25 21 C 0.000000 22 C 6.824726 0.000000 23 C 4.714269 8.827917 0.000000 24 C 8.019248 2.532352 9.799651 0.000000 25 C 2.087304 7.662484 5.218383 8.236378 0.000000 26 C 8.983157 3.011212 11.080001 1.404409 9.261740 27 C 8.365806 3.777782 9.800860 1.403904 8.272639 28 C 10.106427 4.393960 12.197040 2.426288 10.190231 29 C 9.559990 4.954421 11.042610 2.426414 9.296455 30 C 10.377435 5.211028 12.189141 2.806967 10.213784 31 C 11.650423 6.610272 13.463291 4.230611 11.352019 32 H 4.769623 4.221163 4.861193 5.680591 5.927291 33 H 3.262398 3.774883 6.107245 4.761514 3.893048 34 H 2.650756 4.425808 5.191485 6.025350 4.135007 35 H 6.310461 4.896783 5.695715 4.863046 6.502879 36 H 5.951422 5.809927 4.303008 6.362148 6.445253 37 H 6.865947 4.715537 5.935117 5.296863 7.529105 38 H 3.741546 5.586435 5.067236 5.676277 3.228634 39 H 4.615942 7.203238 3.373875 7.386045 4.193760 40 H 4.577785 8.525097 2.162746 10.011710 5.861727 41 H 5.570549 9.383333 2.144648 9.808457 5.259467 42 H 1.081433 6.865036 4.811635 8.363339 3.148429 43 H 7.538712 1.080720 9.795559 2.938456 8.438829 44 H 3.131769 8.505998 5.762990 8.845731 1.080984 45 H 8.995765 2.704023 11.294038 2.164095 9.482071 46 H 7.842689 4.050072 8.921815 2.147702 7.664402 47 H 10.904716 5.050971 13.173291 3.409811 11.038883 48 H 9.993057 5.899750 11.223423 3.410218 9.538105 26 27 28 29 30 26 C 0.000000 27 C 2.414671 0.000000 28 C 1.383435 2.788990 0.000000 29 C 2.788495 1.384645 2.427461 0.000000 30 C 2.413547 2.413828 1.404742 1.403522 0.000000 31 C 3.714835 3.715797 2.451344 2.451127 1.423645 32 H 6.801950 6.137721 8.069446 7.516016 8.390629 33 H 5.742685 5.216847 6.887607 6.454369 7.205306 34 H 6.971952 6.616557 8.235230 7.936072 8.671380 35 H 6.239786 4.593089 7.167643 5.783688 6.980398 36 H 7.689930 6.282722 8.736531 7.521523 8.670916 37 H 6.526230 5.378597 7.589289 6.623656 7.639544 38 H 6.927819 5.482820 7.829264 6.578847 7.684138 39 H 8.744388 7.053074 9.651529 8.142880 9.391381 40 H 11.158606 10.308361 12.406394 11.644527 12.638373 41 H 11.167178 9.506520 12.115425 10.596647 11.863529 42 H 9.269798 8.850844 10.468519 10.098533 10.855704 43 H 2.894857 4.318149 4.228101 5.310781 5.281856 44 H 9.870680 8.750439 10.700716 9.672267 10.616489 45 H 1.085610 3.404205 2.131086 3.874056 3.391507 46 H 3.393889 1.084508 3.873424 2.146613 3.400218 47 H 2.146395 3.873781 1.084803 3.409789 2.159238 48 H 3.873433 2.147827 3.409820 1.084953 2.157783 31 32 33 34 35 31 C 0.000000 32 H 9.786153 0.000000 33 H 8.531143 3.315280 0.000000 34 H 10.047210 2.567273 1.776826 0.000000 35 H 8.214134 3.060510 4.280241 4.712561 0.000000 36 H 9.940605 2.497771 4.738675 4.516106 1.773324 37 H 8.930627 2.487956 4.910597 4.842896 1.770695 38 H 8.870625 4.030656 2.557304 3.492446 3.461140 39 H 10.549842 4.305732 4.500162 4.653736 3.453599 40 H 13.997702 4.535989 6.138867 4.709460 6.446228 41 H 13.014308 5.804707 6.568123 6.207055 5.488393 42 H 12.172796 4.674036 3.657492 2.545519 6.692279 43 H 6.609620 5.157825 4.583538 5.180771 5.961936 44 H 11.671981 6.869504 4.780969 5.186981 7.117068 45 H 4.580369 6.830512 5.824625 6.882863 6.738983 46 H 4.594845 5.572506 4.840385 6.201820 3.669505 47 H 2.673764 8.947223 7.717060 9.024218 8.208483 48 H 2.673192 8.047473 7.021869 8.535964 5.966293 36 37 38 39 40 36 H 0.000000 37 H 1.771272 0.000000 38 H 3.964387 4.802802 0.000000 39 H 3.108162 4.641977 2.385867 0.000000 40 H 4.956525 6.190409 5.999072 4.952994 0.000000 41 H 4.475566 6.242318 4.722713 2.500244 4.299877 42 H 6.160600 6.977966 4.551591 5.272852 4.177219 43 H 6.856599 5.697732 6.559269 8.254855 9.363510 44 H 7.137126 8.291032 3.750820 4.562554 6.646548 45 H 8.032251 6.815217 7.360555 9.209500 11.165705 46 H 5.408007 4.678742 4.694838 6.082102 9.576661 47 H 9.741889 8.543439 8.813351 10.689514 13.294501 48 H 7.738113 6.975378 6.762360 8.164739 12.010696 41 42 43 44 45 41 H 0.000000 42 H 6.038987 0.000000 43 H 10.422546 7.513302 0.000000 44 H 5.470612 4.164752 9.284313 0.000000 45 H 11.575637 9.169546 2.216949 10.164698 0.000000 46 H 8.516873 8.377304 4.798564 8.118552 4.297203 47 H 13.151642 11.226080 4.672039 11.554109 2.455236 48 H 10.573528 10.608334 6.336069 9.815564 4.958972 46 47 48 46 H 0.000000 47 H 4.958226 0.000000 48 H 2.479997 4.304830 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936158 0.0606225 0.0594464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3409170863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000015 -0.000002 0.000029 Rot= 1.000000 -0.000010 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3211 501. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3428. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1461 487. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 6 cycles NFock= 6 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 0.000002039 -0.000005236 -0.000000383 2 9 0.000000589 -0.000002643 -0.000002582 3 9 0.000001450 0.000001881 -0.000003399 4 8 0.000004117 -0.000002767 0.000002703 5 7 0.000001339 -0.000000788 -0.000000758 6 7 0.000002033 0.000002020 -0.000006116 7 7 -0.000001588 -0.000003281 0.000004795 8 7 -0.000003176 0.000000855 0.000005964 9 7 0.000003681 0.000006075 0.000001749 10 6 -0.000003208 0.000003001 -0.000004842 11 6 -0.000001779 -0.000002266 -0.000001951 12 6 0.000001216 -0.000002451 0.000003834 13 6 0.000002897 -0.000000883 0.000003309 14 6 -0.000000268 0.000003624 -0.000002665 15 6 -0.000002313 -0.000002605 -0.000000508 16 6 -0.000000421 -0.000000024 -0.000004745 17 6 -0.000001196 0.000001970 -0.000004260 18 6 0.000001342 -0.000002933 -0.000000311 19 6 0.000000783 -0.000001646 -0.000001349 20 6 0.000003430 0.000004946 -0.000002049 21 6 -0.000005315 -0.000002131 0.000001790 22 6 -0.000001975 -0.000002725 -0.000002436 23 6 -0.000002563 0.000001472 -0.000000916 24 6 -0.000001474 -0.000000414 0.000000499 25 6 0.000001689 -0.000000481 0.000010905 26 6 -0.000001749 -0.000002762 0.000003318 27 6 0.000000797 0.000001194 0.000002084 28 6 0.000004533 0.000000128 0.000001989 29 6 -0.000000071 0.000003470 -0.000003402 30 6 -0.000000065 0.000002960 0.000002637 31 6 -0.000004619 -0.000002519 0.000004851 32 1 0.000001227 0.000000218 -0.000004986 33 1 0.000001068 -0.000003363 0.000002211 34 1 -0.000000727 -0.000002360 0.000000127 35 1 0.000000938 0.000002595 -0.000004052 36 1 0.000000478 0.000002287 -0.000004891 37 1 0.000000180 0.000001461 -0.000005006 38 1 -0.000001068 0.000002503 0.000003149 39 1 -0.000000803 0.000004104 -0.000000602 40 1 -0.000000612 -0.000001663 -0.000003841 41 1 0.000000712 0.000005032 -0.000001564 42 1 0.000000856 -0.000002072 0.000002209 43 1 -0.000001796 -0.000005721 -0.000000487 44 1 0.000000365 0.000000158 0.000007223 45 1 -0.000000377 -0.000003522 -0.000000910 46 1 0.000000440 0.000002707 -0.000000388 47 1 -0.000001298 -0.000002022 0.000001600 48 1 0.000000263 0.000004617 0.000002452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010905 RMS 0.000002898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004976 RMS 0.000001241 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.08D-09 DEPred=-4.22D-09 R= 9.66D-01 Trust test= 9.66D-01 RLast= 1.05D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00115 0.00244 0.00473 0.00499 0.00540 Eigenvalues --- 0.00943 0.00986 0.01302 0.01438 0.01514 Eigenvalues --- 0.01694 0.01801 0.01840 0.02030 0.02042 Eigenvalues --- 0.02112 0.02118 0.02126 0.02149 0.02170 Eigenvalues --- 0.02172 0.02184 0.02202 0.02208 0.02217 Eigenvalues --- 0.02236 0.02240 0.02258 0.02268 0.02272 Eigenvalues --- 0.02384 0.02435 0.02464 0.02651 0.02871 Eigenvalues --- 0.03550 0.03949 0.04581 0.04988 0.05105 Eigenvalues --- 0.05497 0.05643 0.05667 0.05852 0.06076 Eigenvalues --- 0.07670 0.08046 0.08198 0.09330 0.12330 Eigenvalues --- 0.15130 0.15829 0.15941 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16011 0.16017 Eigenvalues --- 0.16023 0.16027 0.16119 0.16267 0.17014 Eigenvalues --- 0.17668 0.19358 0.19797 0.21972 0.22205 Eigenvalues --- 0.22755 0.23010 0.23431 0.23837 0.23987 Eigenvalues --- 0.24130 0.24236 0.24779 0.24921 0.24986 Eigenvalues --- 0.25033 0.25158 0.25738 0.25984 0.27082 Eigenvalues --- 0.27843 0.28301 0.29738 0.30175 0.31746 Eigenvalues --- 0.32375 0.33314 0.33576 0.34114 0.34377 Eigenvalues --- 0.34505 0.34529 0.34597 0.34867 0.35288 Eigenvalues --- 0.35374 0.35404 0.35455 0.35539 0.35627 Eigenvalues --- 0.35684 0.35800 0.35908 0.36244 0.36499 Eigenvalues --- 0.36929 0.41232 0.41458 0.41882 0.42234 Eigenvalues --- 0.43194 0.43587 0.44940 0.45273 0.46038 Eigenvalues --- 0.46695 0.46998 0.47046 0.47286 0.47535 Eigenvalues --- 0.47971 0.48729 0.49038 0.50572 0.52153 Eigenvalues --- 0.52395 0.53253 0.54624 0.55465 0.59621 Eigenvalues --- 0.61571 0.64770 1.22484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.27279260D-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: 1.40069 -0.29964 -0.10105 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012288 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 3.31893 0.00000 -0.00002 0.00001 -0.00001 3.31892 R2 3.23296 -0.00000 0.00001 -0.00001 -0.00000 3.23296 R3 2.56534 -0.00000 0.00000 -0.00000 0.00000 2.56534 R4 2.53922 -0.00000 -0.00001 0.00000 -0.00000 2.53921 R5 2.66762 -0.00000 0.00000 -0.00001 -0.00001 2.66762 R6 1.84053 0.00000 -0.00000 0.00000 -0.00000 1.84053 R7 2.57192 -0.00000 -0.00000 -0.00000 -0.00001 2.57191 R8 2.73745 0.00000 -0.00001 0.00001 -0.00000 2.73745 R9 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R10 2.45838 0.00000 0.00000 0.00000 0.00001 2.45839 R11 2.60362 0.00000 -0.00000 0.00000 0.00000 2.60362 R12 2.50957 0.00000 0.00001 -0.00000 0.00000 2.50958 R13 2.50371 -0.00000 0.00000 0.00000 0.00000 2.50371 R14 2.56150 -0.00000 -0.00000 0.00000 -0.00000 2.56149 R15 2.20973 0.00000 -0.00000 0.00000 0.00000 2.20973 R16 2.94492 -0.00000 -0.00000 -0.00001 -0.00001 2.94491 R17 2.92151 0.00000 0.00000 0.00000 0.00001 2.92152 R18 2.89038 -0.00000 0.00001 -0.00001 0.00000 2.89039 R19 2.88154 -0.00000 0.00000 -0.00000 -0.00000 2.88154 R20 2.83703 0.00000 0.00001 -0.00000 0.00000 2.83704 R21 2.07118 -0.00000 0.00000 -0.00001 -0.00000 2.07117 R22 2.06700 0.00000 -0.00000 0.00000 0.00000 2.06700 R23 2.06122 -0.00000 -0.00000 -0.00000 -0.00000 2.06121 R24 2.63619 -0.00000 0.00000 -0.00000 -0.00000 2.63619 R25 2.63918 0.00000 -0.00000 0.00001 0.00000 2.63918 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06549 0.00000 -0.00000 0.00000 -0.00000 2.06549 R28 2.06392 -0.00000 -0.00000 0.00000 -0.00000 2.06392 R29 2.61725 -0.00000 -0.00001 0.00000 -0.00000 2.61725 R30 2.62872 -0.00000 0.00000 -0.00000 -0.00000 2.62872 R31 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R32 2.60155 -0.00000 0.00000 -0.00000 -0.00000 2.60155 R33 2.76649 -0.00000 0.00001 -0.00001 0.00000 2.76649 R34 2.62186 0.00000 0.00001 -0.00000 0.00000 2.62187 R35 2.04611 0.00000 0.00000 -0.00000 0.00000 2.04611 R36 2.62038 0.00000 -0.00000 0.00000 0.00000 2.62038 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R39 2.04227 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R40 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R41 2.65299 0.00000 0.00000 -0.00000 0.00000 2.65300 R42 2.04276 -0.00000 0.00000 -0.00000 -0.00000 2.04276 R43 2.61431 0.00000 -0.00000 0.00000 0.00000 2.61431 R44 2.05150 -0.00000 -0.00000 -0.00000 -0.00000 2.05150 R45 2.61660 0.00000 -0.00000 0.00000 -0.00000 2.61660 R46 2.04942 0.00000 -0.00000 0.00000 -0.00000 2.04942 R47 2.65458 0.00000 0.00000 -0.00000 0.00000 2.65458 R48 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R49 2.65227 0.00000 -0.00000 0.00000 0.00000 2.65227 R50 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R51 2.69030 -0.00000 -0.00000 -0.00000 -0.00001 2.69029 A1 1.55751 -0.00000 0.00000 -0.00000 0.00000 1.55751 A2 1.86491 -0.00000 -0.00000 -0.00001 -0.00001 1.86489 A3 2.09089 -0.00000 0.00001 -0.00001 0.00001 2.09090 A4 1.91190 -0.00000 0.00000 -0.00000 0.00000 1.91190 A5 2.26768 0.00000 -0.00001 0.00001 0.00000 2.26769 A6 1.95132 -0.00000 -0.00000 -0.00001 -0.00001 1.95131 A7 1.77993 -0.00000 -0.00000 -0.00000 -0.00000 1.77993 A8 1.78518 -0.00000 0.00000 -0.00001 -0.00000 1.78517 A9 1.86448 -0.00000 0.00001 -0.00002 -0.00001 1.86447 A10 1.89862 0.00000 -0.00001 0.00001 0.00000 1.89862 A11 1.93327 0.00000 -0.00001 0.00001 0.00000 1.93328 A12 1.92269 -0.00000 0.00000 -0.00002 -0.00001 1.92268 A13 1.91472 -0.00000 -0.00000 -0.00000 -0.00001 1.91471 A14 1.92900 0.00000 0.00001 0.00001 0.00002 1.92902 A15 1.93778 -0.00000 0.00002 -0.00001 0.00001 1.93779 A16 1.95755 -0.00000 0.00000 -0.00001 -0.00000 1.95755 A17 1.84965 -0.00000 -0.00001 0.00000 -0.00001 1.84965 A18 1.92954 -0.00000 -0.00001 0.00001 -0.00001 1.92954 A19 1.90738 0.00000 0.00001 -0.00000 0.00001 1.90739 A20 1.87874 0.00000 -0.00000 0.00000 -0.00000 1.87874 A21 1.93275 0.00000 -0.00001 0.00001 0.00001 1.93276 A22 1.90015 0.00000 0.00000 0.00001 0.00001 1.90016 A23 1.87593 -0.00000 0.00001 -0.00001 -0.00001 1.87593 A24 1.89713 -0.00000 -0.00002 -0.00000 -0.00002 1.89711 A25 1.95711 0.00000 0.00002 -0.00000 0.00001 1.95713 A26 1.89980 0.00000 -0.00000 -0.00000 -0.00001 1.89979 A27 2.14088 -0.00000 0.00000 -0.00000 0.00000 2.14088 A28 2.11268 0.00000 -0.00001 0.00001 0.00000 2.11268 A29 2.02959 -0.00000 0.00000 -0.00000 -0.00000 2.02959 A30 1.92548 0.00000 -0.00001 0.00001 0.00000 1.92548 A31 1.93254 0.00000 0.00000 0.00000 0.00000 1.93254 A32 1.92737 -0.00000 -0.00000 -0.00001 -0.00001 1.92737 A33 1.89509 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A34 1.89203 0.00000 0.00000 -0.00000 0.00000 1.89203 A35 1.89028 0.00000 0.00000 -0.00000 0.00000 1.89029 A36 1.98681 0.00000 0.00000 0.00000 0.00000 1.98681 A37 2.11150 -0.00000 0.00001 -0.00001 -0.00000 2.11149 A38 2.18487 -0.00000 -0.00001 0.00001 -0.00000 2.18487 A39 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A40 2.04515 0.00000 0.00000 -0.00000 0.00000 2.04515 A41 2.16051 0.00000 -0.00000 0.00001 0.00000 2.16051 A42 2.13351 -0.00000 0.00000 -0.00000 0.00000 2.13351 A43 2.05644 0.00000 -0.00001 0.00001 0.00000 2.05644 A44 2.09322 -0.00000 0.00001 -0.00001 -0.00000 2.09321 A45 2.00101 0.00000 0.00000 -0.00000 0.00000 2.00101 A46 2.08148 0.00000 0.00000 0.00000 0.00000 2.08149 A47 2.20069 -0.00000 -0.00000 -0.00000 -0.00001 2.20068 A48 2.04556 -0.00000 0.00000 -0.00000 0.00000 2.04556 A49 2.11302 0.00000 0.00000 0.00000 0.00001 2.11302 A50 2.12460 -0.00000 -0.00001 0.00000 -0.00001 2.12459 A51 2.06657 0.00000 -0.00000 0.00000 -0.00000 2.06657 A52 2.12233 -0.00000 -0.00000 -0.00000 -0.00000 2.12233 A53 2.09429 -0.00000 0.00000 -0.00000 0.00000 2.09429 A54 1.93161 0.00000 -0.00000 0.00000 -0.00000 1.93161 A55 2.13622 -0.00000 -0.00001 0.00000 -0.00000 2.13622 A56 2.21531 -0.00000 0.00001 -0.00001 0.00000 2.21531 A57 1.92810 0.00000 -0.00001 0.00001 -0.00000 1.92810 A58 2.10442 -0.00000 0.00001 -0.00001 -0.00000 2.10442 A59 2.25060 0.00000 0.00000 0.00000 0.00000 2.25060 A60 2.06825 0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08431 -0.00000 0.00001 -0.00000 0.00000 2.08431 A62 2.13062 -0.00000 -0.00000 -0.00000 -0.00000 2.13062 A63 2.12169 -0.00000 -0.00000 -0.00000 -0.00000 2.12168 A64 2.09163 -0.00000 0.00000 -0.00000 -0.00000 2.09163 A65 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 A66 2.01590 0.00000 -0.00000 0.00001 0.00001 2.01591 A67 2.11536 -0.00000 -0.00000 -0.00000 -0.00001 2.11535 A68 2.15189 -0.00000 0.00000 -0.00000 0.00000 2.15189 A69 2.11163 -0.00000 -0.00000 -0.00000 -0.00000 2.11163 A70 2.09733 0.00000 0.00000 -0.00000 0.00000 2.09734 A71 2.07422 0.00000 -0.00000 0.00000 0.00000 2.07422 A72 2.11093 0.00000 -0.00000 0.00000 0.00000 2.11093 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-2.96219 D43 1.23435 -0.00000 0.00005 -0.00004 0.00001 1.23436 D44 -0.86688 -0.00000 0.00006 -0.00003 0.00003 -0.86685 D45 -0.84340 -0.00000 0.00004 -0.00003 0.00002 -0.84338 D46 -2.93003 -0.00000 0.00005 -0.00004 0.00001 -2.93002 D47 1.25193 -0.00000 0.00006 -0.00003 0.00002 1.25195 D48 -3.05302 -0.00000 0.00003 -0.00003 0.00001 -3.05301 D49 0.07836 -0.00000 0.00006 -0.00002 0.00004 0.07840 D50 1.17610 0.00000 0.00003 -0.00001 0.00002 1.17612 D51 -1.97571 0.00000 0.00005 -0.00001 0.00005 -1.97566 D52 -0.94742 0.00000 0.00002 0.00001 0.00003 -0.94740 D53 2.18395 0.00000 0.00005 0.00001 0.00005 2.18401 D54 1.11783 0.00000 0.00004 0.00002 0.00006 1.11789 D55 -0.98055 -0.00000 0.00004 0.00002 0.00005 -0.98049 D56 -3.07414 0.00000 0.00003 0.00002 0.00006 -3.07409 D57 -1.06644 0.00000 0.00003 0.00003 0.00006 -1.06638 D58 3.11837 0.00000 0.00003 0.00002 0.00006 3.11843 D59 1.02478 0.00000 0.00003 0.00003 0.00006 1.02483 D60 -3.13124 0.00000 0.00003 0.00002 0.00006 -3.13118 D61 1.05357 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0.00001 3.13971 D98 -0.00062 0.00000 -0.00000 0.00001 0.00000 -0.00062 D99 -0.00184 0.00000 -0.00001 0.00001 -0.00000 -0.00184 D100 3.14102 -0.00000 -0.00000 -0.00000 -0.00001 3.14102 D101 3.13997 0.00000 -0.00000 -0.00000 -0.00001 3.13996 D102 -0.00152 -0.00000 -0.00001 -0.00001 -0.00002 -0.00155 D103 -0.00129 0.00000 -0.00001 -0.00000 -0.00001 -0.00130 D104 3.14040 -0.00000 -0.00001 -0.00001 -0.00002 3.14038 D105 -3.13967 -0.00000 0.00001 0.00000 0.00001 -3.13966 D106 0.00228 -0.00000 0.00000 0.00000 0.00001 0.00229 D107 0.00160 -0.00000 0.00001 -0.00000 0.00001 0.00161 D108 -3.13964 -0.00000 0.00000 0.00000 0.00000 -3.13963 D109 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D111 3.14155 0.00000 0.00001 0.00001 0.00002 3.14157 D112 0.00028 0.00000 0.00001 0.00001 0.00001 0.00029 D113 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D114 3.14090 0.00000 -0.00000 0.00000 -0.00000 3.14090 D115 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D116 -0.00104 0.00000 -0.00000 0.00000 -0.00000 -0.00105 D117 0.00089 0.00000 0.00000 0.00000 0.00000 0.00090 D118 -3.14058 0.00000 -0.00000 0.00001 0.00000 -3.14058 D119 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D120 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D121 -0.00059 -0.00000 -0.00000 -0.00001 -0.00001 -0.00059 D122 3.14089 -0.00000 0.00000 -0.00001 -0.00001 3.14088 D123 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00069 -0.00000 0.00000 -0.00001 -0.00000 -0.00069 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000479 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-1.464429D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758142 -1.461502 2.590186 2 9 0 -3.559786 -1.036089 1.723960 3 9 0 -6.950559 -0.992052 -1.512283 4 8 0 -0.808654 0.392168 -1.201017 5 7 0 -2.250408 1.997199 0.861924 6 7 0 1.599338 -1.025352 0.197320 7 7 0 -2.027126 2.788660 -0.222535 8 7 0 -3.931271 3.411594 0.843875 9 7 0 8.790209 0.597621 -1.731547 10 6 0 -1.522892 -0.147866 -0.109705 11 6 0 -0.843099 -1.503844 0.247724 12 6 0 -1.422181 0.829621 1.083816 13 6 0 -2.986273 -0.387606 -0.484525 14 6 0 -0.759034 -2.412521 -0.973909 15 6 0 0.515612 -1.312849 0.857078 16 6 0 -3.939044 -0.818727 0.438744 17 6 0 -3.441207 -0.169921 -1.786878 18 6 0 2.687853 -0.897228 1.032178 19 6 0 -5.272377 -1.028823 0.128471 20 6 0 -4.768681 -0.368482 -2.152164 21 6 0 -3.391956 2.374280 1.467167 22 6 0 2.414672 -1.097115 2.366592 23 6 0 -5.662864 -0.795863 -1.182338 24 6 0 3.995926 -0.576521 0.458347 25 6 0 -3.064335 3.616790 -0.177719 26 6 0 5.137640 -0.435975 1.264017 27 6 0 4.126782 -0.403028 -0.928638 28 6 0 6.368434 -0.134576 0.708863 29 6 0 5.353370 -0.101549 -1.495939 30 6 0 6.487474 0.035269 -0.680484 31 6 0 7.751771 0.344291 -1.257386 32 1 0 -1.483448 -1.972255 1.003900 33 1 0 -0.381289 1.148961 1.188625 34 1 0 -1.746007 0.371098 2.019028 35 1 0 -0.116177 -1.966666 -1.734215 36 1 0 -1.750190 -2.572435 -1.406003 37 1 0 -0.344105 -3.384482 -0.698254 38 1 0 -1.063805 1.329635 -1.269301 39 1 0 -2.719661 0.159581 -2.526850 40 1 0 -5.976143 -1.358974 0.882178 41 1 0 -5.110263 -0.197337 -3.166254 42 1 0 -3.773763 1.874513 2.346912 43 1 0 3.088303 -1.060496 3.210889 44 1 0 -3.186772 4.401162 -0.911404 45 1 0 5.065383 -0.563566 2.339677 46 1 0 3.246582 -0.509102 -1.553262 47 1 0 7.243639 -0.028729 1.341010 48 1 0 5.443839 0.029909 -2.569092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424458 0.000000 3 F 8.744982 4.687489 0.000000 4 O 4.501574 4.261940 6.303645 0.000000 5 N 4.899069 3.414441 6.055072 2.985046 0.000000 6 N 2.573645 5.380270 8.719208 3.124602 4.939439 7 N 5.808011 4.557037 6.340144 2.860991 1.360998 8 N 6.984788 4.549113 5.836067 4.800963 2.196848 9 N 9.350479 12.927951 15.822355 9.615709 11.427166 10 C 3.770698 2.881007 5.669166 1.411643 2.464680 11 C 2.837762 3.127052 6.376568 2.386399 3.822965 12 C 3.503170 2.908610 6.373475 2.405877 1.448598 13 C 4.962635 2.372099 4.139711 2.421452 2.835792 14 C 3.988613 4.125200 6.375151 2.814307 5.004009 15 C 1.756297 4.175757 7.839674 2.982704 4.313619 16 C 5.206286 1.357521 3.592460 3.735561 3.310590 17 C 6.201726 3.618050 3.614810 2.754907 3.623612 18 C 2.543537 6.287355 9.969065 4.344568 5.726527 19 C 6.527972 2.340642 2.347279 4.869453 4.339016 20 C 7.364126 4.114786 2.357728 4.143076 4.585071 21 C 5.761745 3.424138 5.733495 4.209682 1.345973 22 C 1.710808 6.009231 10.137271 5.033452 5.796704 23 C 7.476920 3.595443 1.343693 4.997511 4.860561 24 C 3.976327 7.674748 11.130210 5.174538 6.767836 25 C 6.932653 5.050855 6.174562 4.066131 2.089596 26 C 4.689396 8.730229 12.415378 6.490041 7.788790 27 C 4.985000 8.156002 11.108333 5.006502 7.045265 28 C 6.064280 10.020614 13.530127 7.445516 8.879884 29 C 6.297779 9.522892 12.336123 6.188803 8.232964 30 C 6.764824 10.386365 13.502888 7.323375 9.087286 31 C 8.183859 11.779014 14.765137 8.560745 10.356985 32 H 2.793187 2.388739 6.097645 3.302651 4.045362 33 H 3.174460 3.894081 7.418500 2.542787 2.078424 34 H 3.155219 2.314526 6.435503 3.353769 2.058522 35 H 4.440728 4.968238 6.907091 2.515537 5.196836 36 H 4.847208 3.928316 5.436243 3.117271 5.125940 37 H 3.965683 4.660759 7.073301 3.838185 5.918668 38 H 5.099566 4.559187 6.332705 0.973966 2.528989 39 H 6.395865 4.494977 4.500677 2.337494 3.883404 40 H 6.948266 2.579076 2.611046 5.840303 5.014520 41 H 8.317024 5.198238 2.598823 4.765869 5.405643 42 H 5.632614 2.984202 5.762171 4.855617 2.130928 43 H 2.444530 6.812389 11.094674 6.063120 6.585512 44 H 7.886337 6.053757 6.604083 4.670262 3.130576 45 H 4.406968 8.660018 12.625531 6.924901 7.890631 46 H 4.926212 7.572618 10.208653 4.169090 6.506271 47 H 6.758325 10.857044 14.510152 8.454495 9.719610 48 H 7.127286 10.031545 12.481280 6.410658 8.651215 6 7 8 9 10 6 N 0.000000 7 N 5.279602 0.000000 8 N 7.119843 2.269592 0.000000 9 N 7.619921 11.139681 13.281088 0.000000 10 C 3.257693 2.981638 4.402200 10.466431 0.000000 11 C 2.489376 4.477572 5.835557 10.056555 1.558380 12 C 3.654637 2.431120 3.608281 10.595895 1.546000 13 C 4.679686 3.328253 4.134197 11.883234 1.529526 14 C 2.976228 5.406006 6.876608 10.041067 2.541454 15 C 1.300922 4.945043 6.488089 8.878054 2.539163 16 C 5.547490 4.135935 4.249683 12.990384 2.566834 17 C 5.484150 3.633180 4.470824 12.255600 2.548202 18 C 1.377777 6.114826 7.900266 6.863782 4.426716 19 C 6.872061 5.022752 4.693364 14.278001 3.858945 20 C 6.819326 4.605121 4.895557 13.599770 3.841283 21 C 6.171144 2.211236 1.324906 12.719805 3.512997 22 C 2.318548 6.444563 7.932095 7.766231 4.747371 23 C 7.395654 5.195057 4.980627 14.530476 4.325484 24 C 2.452187 6.932907 8.882238 5.399944 5.564511 25 C 6.590902 1.328011 1.355484 12.331260 4.068576 26 C 3.742297 7.996372 9.860296 4.835596 6.806820 27 C 2.836026 6.968216 9.089850 4.836684 5.714418 28 C 4.878467 8.938581 10.893920 3.515211 7.933679 29 C 4.220580 8.027863 10.199091 3.515140 7.014753 30 C 5.078320 8.960429 11.057734 2.592983 8.032763 31 C 6.468734 10.132752 12.260388 1.169341 9.358352 32 H 3.324269 4.946316 5.916357 10.937776 2.137771 33 H 3.103741 2.718227 4.223829 9.640942 2.161175 34 H 4.057096 3.308812 3.924408 11.186151 2.202410 35 H 2.749525 5.343223 7.080055 9.268186 2.815300 36 H 4.022865 5.497147 6.754825 11.011596 2.758729 37 H 3.185046 6.416116 7.837893 10.018010 3.494511 38 H 3.845682 2.037758 4.125824 9.891971 1.933503 39 H 5.242034 3.563921 4.837910 11.545627 2.714659 40 H 7.613688 5.832495 5.190500 15.122995 4.720388 41 H 7.551025 5.204555 5.522276 13.996909 4.713191 42 H 6.473035 3.238589 2.155585 13.270933 3.897615 43 H 3.361525 7.264434 8.653136 7.725850 5.755202 44 H 7.320052 2.102257 2.148145 12.593158 4.909672 45 H 4.100782 8.252637 9.948824 5.638932 7.041139 46 H 2.458549 6.360665 8.522893 5.655830 4.996222 47 H 5.844606 9.814755 11.703059 3.496398 8.886553 48 H 4.852504 8.302551 10.534554 3.495993 7.390232 11 12 13 14 15 11 C 0.000000 12 C 2.545475 0.000000 13 C 2.524950 2.527394 0.000000 14 C 1.524844 3.896855 3.049651 0.000000 15 C 1.501295 2.897693 3.862534 2.487271 0.000000 16 C 3.176593 3.076974 1.395014 3.827300 4.501457 17 C 3.559371 3.649170 1.396594 3.589460 4.894201 18 C 3.667557 4.458368 5.895406 4.266326 2.218566 19 C 4.456273 4.380698 2.452182 4.847693 5.840578 20 C 4.739061 4.806879 2.440976 4.652273 6.153951 21 C 4.798287 2.532379 3.406126 5.983694 5.407052 22 C 3.907442 4.480989 6.148373 4.791832 2.435489 23 C 5.077051 5.075534 2.796025 5.167646 6.526872 24 C 4.931577 5.632436 7.048106 5.294516 3.579631 25 C 5.597837 3.472241 4.016891 6.503916 6.179658 26 C 6.159743 6.683221 8.310096 6.609524 4.722039 27 C 5.224495 6.029957 7.126923 5.283116 4.130026 28 C 7.354846 7.859004 9.433915 7.669522 5.972088 29 C 6.588097 7.309603 8.405619 6.555501 5.514331 30 C 7.547698 8.142873 9.485204 7.654388 6.312262 31 C 8.919235 9.480409 10.790670 8.950652 7.718748 32 H 1.096018 2.803685 2.642916 2.151822 2.110121 33 H 2.852357 1.093809 3.456358 4.183707 2.640997 34 H 2.732795 1.090747 2.895112 4.204798 3.049709 35 H 2.161181 4.179254 3.506082 1.090925 2.746167 36 H 2.167837 4.228566 2.674041 1.093008 3.441214 37 H 2.163486 4.700711 4.000999 1.092181 2.729439 38 H 3.221596 2.432203 2.694564 3.766149 3.741493 39 H 3.739884 3.894781 2.131100 3.587672 4.907751 40 H 5.174134 5.056598 3.427938 5.636776 6.491967 41 H 5.618798 5.720113 3.426252 5.352252 7.005857 42 H 4.940514 2.866557 3.708687 6.204442 5.547758 43 H 4.942957 5.333052 7.142082 5.843159 3.496119 44 H 6.457978 4.455400 4.811936 7.233539 7.034564 45 H 6.338024 6.753268 8.534415 6.951426 4.843546 46 H 4.578052 5.526636 6.324986 4.472541 3.730141 47 H 8.292561 8.712023 10.397715 8.665108 6.866550 48 H 7.057793 7.818280 8.694051 6.854612 6.150534 16 17 18 19 20 16 C 0.000000 17 C 2.371114 0.000000 18 C 6.653878 6.785384 0.000000 19 C 1.384987 2.785580 8.012445 0.000000 20 C 2.757503 1.391059 8.125239 2.427150 0.000000 21 C 3.398860 4.130883 6.917807 4.112080 4.745279 22 C 6.645586 7.238946 1.376678 8.006534 8.517666 23 C 2.366429 2.386007 8.639955 1.387433 1.386644 24 C 7.938690 7.779288 1.463964 9.285195 9.147479 25 C 4.562779 4.131659 7.411334 5.152759 4.762942 26 C 9.122157 9.109081 2.503589 10.488536 10.479028 27 C 8.191464 7.620064 2.481845 9.479098 8.979280 28 C 10.333689 10.122206 3.772645 11.689527 11.501110 29 C 9.518734 8.799654 3.758918 10.789117 10.146812 30 C 10.521133 9.992243 4.270817 11.835573 11.359131 31 C 11.870324 11.217287 5.694448 13.169452 12.572604 32 H 2.771278 3.856121 4.307695 4.001553 4.829657 33 H 4.134215 4.467233 3.692018 5.457968 5.719503 34 H 2.953369 4.201348 4.716104 4.239018 5.204073 35 H 4.544648 3.779801 4.081570 5.561974 4.937071 36 H 3.357032 2.962545 5.333599 4.140429 3.811226 37 H 4.560641 4.594621 4.286444 5.524533 5.548601 38 H 3.974906 2.858076 4.932612 5.022766 4.170031 39 H 3.352421 1.084785 6.559325 3.870322 2.148888 40 H 2.153666 3.868282 8.677588 1.082756 3.412664 41 H 3.841079 2.165450 8.884103 3.401891 1.083673 42 H 3.304839 4.623691 7.152870 3.949264 5.124702 43 H 7.558230 8.270750 2.221215 8.910852 9.537998 44 H 5.443900 4.661115 8.146267 5.908962 5.176044 45 H 9.206430 9.462848 2.733776 10.581832 10.813117 46 H 7.463054 6.700459 2.673448 8.698908 8.038837 47 H 11.246803 11.134162 4.648102 12.614321 12.514532 48 H 9.889679 8.921650 4.628627 11.101128 10.228788 21 22 23 24 25 21 C 0.000000 22 C 6.824696 0.000000 23 C 4.714521 8.827924 0.000000 24 C 8.019087 2.532347 9.799601 0.000000 25 C 2.087299 7.662503 5.218536 8.236245 0.000000 26 C 8.982917 3.011201 11.079939 1.404410 9.261528 27 C 8.365689 3.777780 9.800809 1.403906 8.272544 28 C 10.106167 4.393948 12.196970 2.426287 10.189991 29 C 9.559836 4.954417 11.042546 2.426415 9.296317 30 C 10.377211 5.211015 12.189066 2.806961 10.213575 31 C 11.650180 6.610256 13.463209 4.230603 11.351787 32 H 4.769632 4.221154 4.861178 5.680602 5.927297 33 H 3.262377 3.774899 6.107277 4.761367 3.893047 34 H 2.650742 4.425800 5.191561 6.025239 4.134998 35 H 6.310578 4.896727 5.695708 4.863046 6.503023 36 H 5.951511 5.809916 4.302935 6.362179 6.445321 37 H 6.865987 4.715526 5.935021 5.297003 7.529171 38 H 3.741635 5.586469 5.067213 5.676185 3.228738 39 H 4.616172 7.203225 3.373874 7.385957 4.193985 40 H 4.577928 8.525130 2.162744 10.011695 5.861761 41 H 5.570851 9.383317 2.144650 9.808374 5.259726 42 H 1.081431 6.864961 4.811986 8.363153 3.148424 43 H 7.538701 1.080720 9.795580 2.938451 8.438876 44 H 3.131765 8.506026 5.763116 8.845603 1.080983 45 H 8.995487 2.704009 11.293973 2.164095 9.481823 46 H 7.842645 4.050073 8.921774 2.147704 7.664384 47 H 10.904414 5.050959 13.173215 3.409811 11.038599 48 H 9.992934 5.899747 11.223361 3.410219 9.537998 26 27 28 29 30 26 C 0.000000 27 C 2.414675 0.000000 28 C 1.383435 2.788994 0.000000 29 C 2.788501 1.384644 2.427468 0.000000 30 C 2.413546 2.413825 1.404743 1.403523 0.000000 31 C 3.714831 3.715791 2.451340 2.451124 1.423642 32 H 6.801957 6.137740 8.069459 7.516037 8.390643 33 H 5.742498 5.216722 6.887409 6.454222 7.205122 34 H 6.971800 6.616469 8.235071 7.935965 8.671237 35 H 6.239791 4.593105 7.167661 5.783717 6.980422 36 H 7.689972 6.282754 8.736583 7.521564 8.670963 37 H 6.526387 5.378752 7.589471 6.623834 7.639731 38 H 6.927697 5.482733 7.829127 6.578737 7.684003 39 H 8.744286 7.052985 9.651417 8.142776 9.391265 40 H 11.158579 10.308345 12.406361 11.644502 12.638337 41 H 11.167083 9.506431 12.115320 10.596544 11.863417 42 H 9.269526 8.850708 10.468229 10.098360 10.855456 43 H 2.894843 4.318146 4.228087 5.310776 5.281841 44 H 9.870469 8.750349 10.700474 9.672130 10.616279 45 H 1.085608 3.404208 2.131087 3.874061 3.391507 46 H 3.393892 1.084508 3.873428 2.146611 3.400215 47 H 2.146395 3.873784 1.084802 3.409795 2.159241 48 H 3.873439 2.147827 3.409827 1.084952 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786167 0.000000 33 H 8.530951 3.315248 0.000000 34 H 10.047059 2.567241 1.776822 0.000000 35 H 8.214164 3.060512 4.280235 4.712571 0.000000 36 H 9.940656 2.497799 4.738647 4.516109 1.773324 37 H 8.930822 2.487934 4.910581 4.842864 1.770697 38 H 8.870480 4.030636 2.557317 3.492464 3.461177 39 H 10.549718 4.305711 4.500179 4.653789 3.453597 40 H 13.997659 4.535994 6.138896 4.709525 6.446240 41 H 13.014186 5.804680 6.568157 6.207132 5.488366 42 H 12.172529 4.674062 3.657449 2.545498 6.692398 43 H 6.609601 5.157810 4.583593 5.180786 5.961869 44 H 11.671744 6.869509 4.780969 5.186969 7.117219 45 H 4.580365 6.830511 5.824423 6.882691 6.738979 46 H 4.594839 5.572529 4.840307 6.201771 3.669521 47 H 2.673762 8.947233 7.716845 9.024040 8.208501 48 H 2.673192 8.047498 7.021740 8.535874 5.966331 36 37 38 39 40 36 H 0.000000 37 H 1.771272 0.000000 38 H 3.964336 4.802808 0.000000 39 H 3.108067 4.641919 2.385858 0.000000 40 H 4.956505 6.190339 5.999046 4.952995 0.000000 41 H 4.475451 6.242209 4.722700 2.500240 4.299878 42 H 6.160728 6.978010 4.551677 5.273109 4.177483 43 H 6.856578 5.697696 6.559331 8.254858 9.363555 44 H 7.137187 8.291106 3.750914 4.562770 6.646556 45 H 8.032292 6.815362 7.360426 9.209394 11.165674 46 H 5.408027 4.678876 4.694787 6.082029 9.576655 47 H 9.741945 8.543626 8.813200 10.689395 13.294462 48 H 7.738154 6.975557 6.762261 8.164640 12.010672 41 42 43 44 45 41 H 0.000000 42 H 6.039353 0.000000 43 H 10.422546 7.513234 0.000000 44 H 5.470865 4.164749 9.284372 0.000000 45 H 11.575542 9.169230 2.216933 10.164453 0.000000 46 H 8.516795 8.377245 4.798564 8.118542 4.297206 47 H 13.151530 11.225743 4.672023 11.553820 2.455237 48 H 10.573425 10.608197 6.336064 9.815458 4.958977 46 47 48 46 H 0.000000 47 H 4.958229 0.000000 48 H 2.479996 4.304836 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936024 0.0606236 0.0594471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3382350053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000000 0.000003 -0.000004 Rot= 1.000000 -0.000008 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2634 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2052 113. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 5 cycles NFock= 5 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 0.000001743 -0.000005450 -0.000000072 2 9 0.000000633 -0.000002560 -0.000002522 3 9 -0.000000080 0.000001958 -0.000003819 4 8 0.000001797 0.000001158 0.000001232 5 7 -0.000002058 -0.000003265 -0.000000050 6 7 0.000001189 -0.000001244 -0.000003085 7 7 0.000000359 0.000001695 0.000007734 8 7 -0.000001454 -0.000000264 0.000006469 9 7 0.000002003 0.000003795 0.000002874 10 6 -0.000003794 0.000001489 -0.000002479 11 6 0.000000169 -0.000002093 -0.000001350 12 6 0.000001149 -0.000003861 0.000000480 13 6 0.000003096 0.000000518 0.000002291 14 6 -0.000000031 0.000003879 -0.000002827 15 6 -0.000002075 -0.000000472 -0.000003135 16 6 0.000001368 0.000000285 -0.000003811 17 6 -0.000000137 0.000002560 -0.000002275 18 6 0.000001838 -0.000001167 -0.000000472 19 6 -0.000001596 -0.000001338 -0.000003405 20 6 0.000002550 0.000004129 -0.000001932 21 6 -0.000001188 -0.000000452 0.000003343 22 6 -0.000002542 -0.000003325 -0.000002136 23 6 0.000000033 0.000001382 0.000000154 24 6 -0.000001547 -0.000000631 -0.000000421 25 6 0.000000300 -0.000003146 0.000005103 26 6 -0.000001500 -0.000002294 0.000001472 27 6 0.000000104 0.000001303 0.000003608 28 6 0.000002321 -0.000000330 0.000000303 29 6 0.000000651 0.000003127 -0.000001419 30 6 -0.000000044 0.000001273 0.000003771 31 6 -0.000001281 0.000002024 0.000002494 32 1 0.000000359 -0.000001711 -0.000004210 33 1 0.000000133 -0.000002190 0.000002390 34 1 -0.000001335 -0.000003718 0.000000384 35 1 0.000000427 0.000002425 -0.000003567 36 1 0.000000333 0.000002027 -0.000004761 37 1 0.000000582 0.000000840 -0.000005545 38 1 -0.000000198 0.000002511 0.000002269 39 1 -0.000000495 0.000003933 -0.000000671 40 1 -0.000000080 -0.000001671 -0.000003668 41 1 0.000000612 0.000005117 -0.000001191 42 1 -0.000000203 -0.000003103 0.000002555 43 1 -0.000001536 -0.000005612 -0.000000545 44 1 -0.000000014 0.000000894 0.000007131 45 1 -0.000000453 -0.000003720 -0.000000179 46 1 0.000000023 0.000002662 -0.000000300 47 1 -0.000000771 -0.000001985 0.000001503 48 1 0.000000639 0.000004619 0.000002289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007734 RMS 0.000002507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003548 RMS 0.000000772 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.69D-09 DEPred=-1.46D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.82D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00114 0.00224 0.00411 0.00491 0.00540 Eigenvalues --- 0.00925 0.00997 0.01310 0.01449 0.01512 Eigenvalues --- 0.01661 0.01801 0.01842 0.02030 0.02042 Eigenvalues --- 0.02106 0.02118 0.02126 0.02149 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02208 0.02228 Eigenvalues --- 0.02233 0.02237 0.02258 0.02271 0.02273 Eigenvalues --- 0.02392 0.02448 0.02465 0.02878 0.02894 Eigenvalues --- 0.03666 0.03949 0.04884 0.05037 0.05339 Eigenvalues --- 0.05538 0.05636 0.05674 0.05892 0.06129 Eigenvalues --- 0.07707 0.07953 0.08158 0.09336 0.12430 Eigenvalues --- 0.15051 0.15798 0.15950 0.15987 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16010 0.16013 Eigenvalues --- 0.16024 0.16046 0.16168 0.16289 0.17031 Eigenvalues --- 0.17686 0.19370 0.19724 0.21994 0.22160 Eigenvalues --- 0.22813 0.22880 0.23465 0.23847 0.23932 Eigenvalues --- 0.24187 0.24328 0.24777 0.24923 0.24980 Eigenvalues --- 0.25001 0.25283 0.25662 0.26037 0.27058 Eigenvalues --- 0.27839 0.28279 0.29723 0.30479 0.31276 Eigenvalues --- 0.32413 0.33283 0.33945 0.34061 0.34362 Eigenvalues --- 0.34413 0.34524 0.34623 0.34921 0.35276 Eigenvalues --- 0.35369 0.35382 0.35445 0.35538 0.35640 Eigenvalues --- 0.35695 0.35849 0.35909 0.36117 0.36532 Eigenvalues --- 0.37639 0.41203 0.41443 0.42013 0.42240 Eigenvalues --- 0.43086 0.43226 0.44976 0.45130 0.46218 Eigenvalues --- 0.46617 0.46805 0.47040 0.47243 0.47613 Eigenvalues --- 0.48091 0.48622 0.48978 0.50980 0.52167 Eigenvalues --- 0.53097 0.53591 0.55272 0.55770 0.59444 Eigenvalues --- 0.61614 0.64053 1.22157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.04703861D-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= 1.14324770D-03 Quartic linear search produced a step of 0.15867. Iteration 1 RMS(Cart)= 0.00007336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31892 0.00000 -0.00000 0.00000 -0.00000 3.31892 R2 3.23296 -0.00000 -0.00000 -0.00000 -0.00000 3.23296 R3 2.56534 0.00000 0.00000 0.00000 0.00000 2.56534 R4 2.53921 0.00000 -0.00000 -0.00000 -0.00000 2.53921 R5 2.66762 -0.00000 -0.00000 -0.00000 -0.00000 2.66762 R6 1.84053 0.00000 -0.00000 0.00000 0.00000 1.84053 R7 2.57191 -0.00000 -0.00000 -0.00001 -0.00001 2.57191 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73745 R9 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R10 2.45839 0.00000 0.00000 0.00000 0.00001 2.45839 R11 2.60362 0.00000 0.00000 0.00000 0.00000 2.60362 R12 2.50958 -0.00000 0.00000 -0.00000 -0.00000 2.50958 R13 2.50371 -0.00000 0.00000 0.00000 0.00000 2.50371 R14 2.56149 0.00000 -0.00000 -0.00000 -0.00000 2.56149 R15 2.20973 0.00000 0.00000 0.00000 0.00000 2.20974 R16 2.94491 0.00000 -0.00000 0.00000 0.00000 2.94491 R17 2.92152 -0.00000 0.00000 -0.00000 -0.00000 2.92152 R18 2.89039 -0.00000 0.00000 -0.00001 -0.00001 2.89038 R19 2.88154 -0.00000 -0.00000 -0.00000 -0.00000 2.88154 R20 2.83704 -0.00000 0.00000 0.00000 0.00000 2.83704 R21 2.07117 -0.00000 -0.00000 -0.00000 -0.00000 2.07117 R22 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R23 2.06121 0.00000 -0.00000 -0.00000 -0.00000 2.06121 R24 2.63619 -0.00000 -0.00000 -0.00000 -0.00000 2.63619 R25 2.63918 0.00000 0.00000 0.00000 0.00000 2.63918 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06549 0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06392 0.00000 -0.00000 0.00000 0.00000 2.06392 R29 2.61725 0.00000 -0.00000 0.00000 0.00000 2.61725 R30 2.62872 -0.00000 -0.00000 -0.00000 -0.00000 2.62872 R31 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R32 2.60155 0.00000 -0.00000 -0.00000 -0.00000 2.60154 R33 2.76649 -0.00000 0.00000 -0.00000 -0.00000 2.76649 R34 2.62187 -0.00000 0.00000 -0.00000 -0.00000 2.62187 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R37 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04785 R38 2.04361 -0.00000 -0.00000 -0.00000 -0.00000 2.04361 R39 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R40 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R41 2.65300 -0.00000 0.00000 -0.00000 -0.00000 2.65300 R42 2.04276 -0.00000 -0.00000 -0.00000 -0.00000 2.04276 R43 2.61431 0.00000 0.00000 0.00000 0.00000 2.61432 R44 2.05150 -0.00000 -0.00000 -0.00000 -0.00000 2.05150 R45 2.61660 0.00000 -0.00000 0.00000 0.00000 2.61660 R46 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R47 2.65458 -0.00000 0.00000 -0.00000 0.00000 2.65458 R48 2.04998 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R49 2.65227 0.00000 0.00000 0.00000 0.00000 2.65228 R50 2.05026 -0.00000 -0.00000 -0.00000 -0.00000 2.05026 R51 2.69029 0.00000 -0.00000 -0.00000 -0.00000 2.69029 A1 1.55751 -0.00000 0.00000 -0.00000 -0.00000 1.55751 A2 1.86489 -0.00000 -0.00000 -0.00000 -0.00001 1.86489 A3 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A4 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A5 2.26769 0.00000 0.00000 0.00001 0.00001 2.26770 A6 1.95131 -0.00000 -0.00000 -0.00000 -0.00000 1.95130 A7 1.77993 0.00000 -0.00000 -0.00000 -0.00000 1.77993 A8 1.78517 -0.00000 -0.00000 -0.00000 -0.00000 1.78517 A9 1.86447 -0.00000 -0.00000 0.00000 0.00000 1.86448 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93328 0.00000 0.00000 0.00001 0.00001 1.93329 A12 1.92268 -0.00000 -0.00000 -0.00001 -0.00001 1.92267 A13 1.91471 -0.00000 -0.00000 -0.00000 -0.00001 1.91471 A14 1.92902 -0.00000 0.00000 0.00001 0.00001 1.92903 A15 1.93779 -0.00000 0.00000 0.00000 0.00001 1.93780 A16 1.95755 0.00000 -0.00000 0.00000 0.00000 1.95755 A17 1.84965 0.00000 -0.00000 -0.00000 -0.00000 1.84964 A18 1.92954 0.00000 -0.00000 -0.00000 -0.00000 1.92953 A19 1.90739 -0.00000 0.00000 -0.00000 0.00000 1.90739 A20 1.87874 -0.00000 -0.00000 -0.00000 -0.00000 1.87874 A21 1.93276 0.00000 0.00000 -0.00000 0.00000 1.93276 A22 1.90016 -0.00000 0.00000 0.00000 0.00000 1.90017 A23 1.87593 -0.00000 -0.00000 -0.00000 -0.00000 1.87592 A24 1.89711 -0.00000 -0.00000 -0.00001 -0.00001 1.89710 A25 1.95713 -0.00000 0.00000 0.00001 0.00001 1.95714 A26 1.89979 0.00000 -0.00000 0.00000 -0.00000 1.89979 A27 2.14088 -0.00000 0.00000 -0.00000 -0.00000 2.14087 A28 2.11268 0.00000 0.00000 0.00001 0.00001 2.11268 A29 2.02959 -0.00000 -0.00000 -0.00000 -0.00000 2.02959 A30 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A31 1.93254 0.00000 0.00000 0.00000 0.00000 1.93255 A32 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A33 1.89509 -0.00000 -0.00000 -0.00000 -0.00000 1.89509 A34 1.89203 -0.00000 0.00000 -0.00000 -0.00000 1.89203 A35 1.89029 -0.00000 0.00000 -0.00000 -0.00000 1.89028 A36 1.98681 -0.00000 0.00000 0.00000 0.00000 1.98681 A37 2.11149 -0.00000 -0.00000 -0.00000 -0.00000 2.11149 A38 2.18487 0.00000 -0.00000 0.00000 0.00000 2.18487 A39 2.07746 -0.00000 -0.00000 -0.00000 -0.00001 2.07745 A40 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 A41 2.16051 0.00000 0.00000 0.00000 0.00000 2.16051 A42 2.13351 -0.00000 0.00000 -0.00000 -0.00000 2.13351 A43 2.05644 0.00000 0.00000 0.00001 0.00001 2.05645 A44 2.09321 -0.00000 -0.00000 -0.00000 -0.00000 2.09321 A45 2.00101 -0.00000 0.00000 0.00000 0.00000 2.00101 A46 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A47 2.20068 0.00000 -0.00000 -0.00000 -0.00000 2.20068 A48 2.04556 -0.00000 0.00000 -0.00000 -0.00000 2.04556 A49 2.11302 0.00000 0.00000 0.00000 0.00000 2.11303 A50 2.12459 0.00000 -0.00000 -0.00000 -0.00000 2.12459 A51 2.06657 0.00000 -0.00000 0.00000 0.00000 2.06657 A52 2.12233 -0.00000 -0.00000 -0.00000 -0.00000 2.12233 A53 2.09429 -0.00000 0.00000 -0.00000 -0.00000 2.09429 A54 1.93161 0.00000 -0.00000 0.00000 0.00000 1.93161 A55 2.13622 -0.00000 -0.00000 -0.00000 -0.00000 2.13622 A56 2.21531 -0.00000 0.00000 -0.00000 0.00000 2.21531 A57 1.92810 0.00000 -0.00000 0.00000 0.00000 1.92810 A58 2.10442 -0.00000 -0.00000 -0.00001 -0.00001 2.10441 A59 2.25060 0.00000 0.00000 0.00000 0.00000 2.25061 A60 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13062 -0.00000 -0.00000 -0.00000 -0.00000 2.13062 A63 2.12168 0.00000 -0.00000 0.00000 0.00000 2.12168 A64 2.09163 -0.00000 -0.00000 -0.00000 -0.00000 2.09163 A65 2.06987 -0.00000 0.00000 -0.00000 0.00000 2.06988 A66 2.01591 0.00000 0.00000 0.00000 0.00000 2.01591 A67 2.11535 -0.00000 -0.00000 -0.00000 -0.00001 2.11535 A68 2.15189 -0.00000 0.00000 0.00000 0.00000 2.15189 A69 2.11163 0.00000 -0.00000 -0.00000 -0.00000 2.11163 A70 2.09734 -0.00000 0.00000 0.00000 0.00000 2.09734 A71 2.07422 -0.00000 0.00000 0.00000 0.00000 2.07422 A72 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A73 2.07290 -0.00000 0.00000 -0.00000 -0.00000 2.07290 A74 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09935 A75 2.09280 -0.00000 -0.00000 -0.00000 -0.00000 2.09280 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10040 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09322 -0.00000 -0.00000 -0.00000 -0.00000 2.09322 A79 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A80 2.08920 0.00000 0.00000 0.00000 0.00000 2.08921 A81 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A82 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A83 2.09823 -0.00000 -0.00000 -0.00000 -0.00000 2.09823 A84 3.14184 -0.00000 0.00000 -0.00001 -0.00000 3.14183 A85 3.14213 -0.00000 -0.00001 0.00001 -0.00000 3.14213 D1 0.00788 0.00000 -0.00000 0.00003 0.00002 0.00790 D2 -3.12859 0.00000 0.00000 0.00001 0.00001 -3.12858 D3 -0.00652 -0.00000 0.00000 -0.00002 -0.00002 -0.00654 D4 -3.13680 -0.00000 0.00000 -0.00001 -0.00000 -3.13681 D5 -2.87596 0.00000 -0.00001 -0.00003 -0.00004 -2.87600 D6 -0.80087 -0.00000 -0.00001 -0.00004 -0.00005 -0.80092 D7 1.32270 -0.00000 -0.00001 -0.00003 -0.00004 1.32266 D8 3.00381 -0.00000 0.00002 0.00002 0.00003 3.00384 D9 0.01630 -0.00000 0.00001 -0.00005 -0.00004 0.01626 D10 -1.03723 0.00000 0.00001 0.00005 0.00006 -1.03717 D11 1.04758 0.00000 0.00001 0.00004 0.00005 1.04762 D12 3.10274 -0.00000 0.00001 0.00004 0.00005 3.10279 D13 1.91463 0.00000 0.00002 0.00012 0.00015 1.91477 D14 -2.28376 0.00000 0.00002 0.00012 0.00014 -2.28362 D15 -0.22859 0.00000 0.00002 0.00012 0.00014 -0.22846 D16 -0.02312 0.00000 -0.00000 0.00002 0.00001 -0.02310 D17 3.12810 0.00000 0.00000 0.00004 0.00004 3.12814 D18 -2.99016 -0.00000 -0.00002 -0.00005 -0.00007 -2.99022 D19 0.16106 0.00000 -0.00001 -0.00003 -0.00004 0.16102 D20 -0.00682 -0.00000 0.00000 -0.00003 -0.00002 -0.00685 D21 3.12939 -0.00000 -0.00000 -0.00000 -0.00001 3.12938 D22 0.00165 0.00000 -0.00000 0.00001 0.00001 0.00165 D23 3.13973 0.00000 -0.00000 0.00001 0.00001 3.13974 D24 -0.00487 0.00000 -0.00001 0.00006 0.00005 -0.00482 D25 3.12803 0.00000 0.00000 0.00001 0.00001 3.12804 D26 0.01852 0.00000 0.00000 0.00002 0.00002 0.01854 D27 -3.13323 -0.00000 -0.00001 -0.00000 -0.00001 -3.13324 D28 -0.00831 -0.00000 0.00000 -0.00005 -0.00005 -0.00836 D29 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D30 -0.94525 -0.00000 -0.00000 -0.00001 -0.00001 -0.94526 D31 1.22319 -0.00000 -0.00000 -0.00000 -0.00001 1.22318 D32 -3.01455 -0.00000 -0.00000 -0.00001 -0.00001 -3.01456 D33 -3.00464 -0.00000 -0.00000 -0.00000 -0.00000 -3.00464 D34 -0.83620 -0.00000 -0.00000 0.00000 0.00000 -0.83620 D35 1.20925 -0.00000 -0.00000 -0.00000 -0.00000 1.20924 D36 1.15123 0.00000 -0.00000 0.00000 -0.00000 1.15123 D37 -2.96351 0.00000 -0.00000 0.00000 0.00000 -2.96351 D38 -0.91806 0.00000 -0.00000 0.00000 -0.00000 -0.91807 D39 1.28278 0.00000 0.00001 0.00001 0.00002 1.28280 D40 -0.80386 0.00000 0.00000 0.00002 0.00002 -0.80384 D41 -2.90507 0.00000 0.00001 0.00002 0.00002 -2.90505 D42 -2.96219 -0.00000 0.00000 0.00001 0.00001 -2.96217 D43 1.23436 -0.00000 0.00000 0.00001 0.00001 1.23438 D44 -0.86685 -0.00000 0.00000 0.00001 0.00002 -0.86683 D45 -0.84338 -0.00000 0.00000 0.00000 0.00001 -0.84338 D46 -2.93002 -0.00000 0.00000 0.00000 0.00001 -2.93001 D47 1.25195 -0.00000 0.00000 0.00000 0.00001 1.25196 D48 -3.05301 0.00000 0.00000 0.00002 0.00002 -3.05299 D49 0.07840 0.00000 0.00001 0.00004 0.00005 0.07845 D50 1.17612 0.00000 0.00000 0.00001 0.00002 1.17613 D51 -1.97566 0.00000 0.00001 0.00004 0.00005 -1.97562 D52 -0.94740 0.00000 0.00000 0.00003 0.00003 -0.94737 D53 2.18401 0.00000 0.00001 0.00005 0.00006 2.18407 D54 1.11789 0.00000 0.00001 0.00001 0.00002 1.11790 D55 -0.98049 -0.00000 0.00001 0.00000 0.00001 -0.98048 D56 -3.07409 -0.00000 0.00001 0.00001 0.00001 -3.07407 D57 -1.06638 0.00000 0.00001 0.00000 0.00001 -1.06637 D58 3.11843 -0.00000 0.00001 -0.00000 0.00001 3.11844 D59 1.02483 0.00000 0.00001 0.00000 0.00001 1.02484 D60 -3.13118 0.00000 0.00001 0.00001 0.00002 -3.13116 D61 1.05363 -0.00000 0.00001 0.00000 0.00001 1.05364 D62 -1.03996 -0.00000 0.00001 0.00000 0.00001 -1.03995 D63 1.78150 0.00000 0.00002 0.00005 0.00006 1.78156 D64 -1.35436 0.00000 0.00002 0.00002 0.00005 -1.35431 D65 -2.32866 0.00000 0.00002 0.00005 0.00007 -2.32859 D66 0.81867 -0.00000 0.00002 0.00003 0.00005 0.81872 D67 -0.24647 0.00000 0.00002 0.00005 0.00007 -0.24640 D68 2.90086 -0.00000 0.00002 0.00003 0.00005 2.90092 D69 0.00035 0.00000 0.00000 0.00001 0.00001 0.00036 D70 3.12862 0.00000 0.00000 0.00002 0.00003 3.12865 D71 -3.13151 0.00000 -0.00000 -0.00001 -0.00001 -3.13153 D72 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D73 -3.13137 -0.00000 -0.00000 -0.00002 -0.00002 -3.13139 D74 0.01640 -0.00000 -0.00000 -0.00002 -0.00002 0.01638 D75 0.00066 -0.00000 0.00000 0.00000 0.00000 0.00066 D76 -3.13476 0.00000 -0.00000 0.00000 0.00000 -3.13475 D77 3.13228 -0.00000 0.00000 0.00001 0.00001 3.13229 D78 -0.00704 -0.00000 0.00000 0.00001 0.00001 -0.00703 D79 0.00377 -0.00000 -0.00000 -0.00000 -0.00000 0.00377 D80 -3.13554 -0.00000 -0.00000 -0.00000 -0.00000 -3.13555 D81 0.00117 -0.00000 -0.00000 -0.00001 -0.00001 0.00116 D82 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D83 3.13646 -0.00000 -0.00000 -0.00001 -0.00001 3.13645 D84 -0.00518 -0.00000 0.00000 0.00000 0.00000 -0.00517 D85 0.00431 0.00000 0.00000 0.00001 0.00001 0.00432 D86 3.13338 -0.00000 -0.00000 -0.00000 -0.00001 3.13338 D87 -3.13350 0.00000 0.00000 0.00001 0.00001 -3.13349 D88 -0.00442 -0.00000 -0.00000 -0.00000 -0.00001 -0.00443 D89 -3.14058 -0.00000 -0.00002 0.00003 0.00000 -3.14058 D90 0.00067 -0.00000 -0.00002 0.00002 0.00000 0.00067 D91 -0.00293 -0.00000 -0.00002 0.00003 0.00000 -0.00293 D92 3.13832 -0.00000 -0.00002 0.00002 0.00000 3.13832 D93 3.14111 -0.00000 -0.00000 -0.00000 -0.00001 3.14111 D94 -0.00173 0.00000 -0.00000 0.00000 0.00000 -0.00173 D95 -0.00277 -0.00000 -0.00000 -0.00000 -0.00001 -0.00278 D96 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D97 3.13971 0.00000 0.00000 0.00001 0.00001 3.13972 D98 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D99 -0.00184 0.00000 -0.00000 0.00000 0.00000 -0.00184 D100 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D101 3.13996 0.00000 -0.00000 0.00000 -0.00000 3.13996 D102 -0.00155 0.00000 -0.00000 0.00000 -0.00000 -0.00155 D103 -0.00130 0.00000 -0.00000 0.00000 0.00000 -0.00130 D104 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D105 -3.13966 -0.00000 0.00000 -0.00000 0.00000 -3.13966 D106 0.00229 -0.00000 0.00000 -0.00000 0.00000 0.00229 D107 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D108 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D109 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D110 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D111 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D112 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D113 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D114 3.14090 0.00000 -0.00000 0.00000 0.00000 3.14091 D115 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D116 -0.00105 0.00000 -0.00000 0.00000 0.00000 -0.00104 D117 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D118 -3.14058 -0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00070 0.00000 0.00000 -0.00000 0.00000 0.00070 D121 -0.00059 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D122 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D123 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D124 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-6.095309D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758134 -1.461611 2.590164 2 9 0 -3.559786 -1.035985 1.723961 3 9 0 -6.950553 -0.992116 -1.512292 4 8 0 -0.808642 0.392142 -1.201047 5 7 0 -2.250371 1.997203 0.861902 6 7 0 1.599317 -1.025362 0.197308 7 7 0 -2.027140 2.788620 -0.222594 8 7 0 -3.931137 3.411719 0.843989 9 7 0 8.790177 0.597727 -1.731504 10 6 0 -1.522892 -0.147872 -0.109734 11 6 0 -0.843123 -1.503857 0.247713 12 6 0 -1.422154 0.829615 1.083783 13 6 0 -2.986274 -0.387599 -0.484548 14 6 0 -0.759072 -2.412559 -0.973901 15 6 0 0.515592 -1.312880 0.857065 16 6 0 -3.939047 -0.818675 0.438737 17 6 0 -3.441205 -0.169982 -1.786915 18 6 0 2.687833 -0.897256 1.032171 19 6 0 -5.272380 -1.028795 0.128473 20 6 0 -4.768676 -0.368562 -2.152193 21 6 0 -3.391828 2.374387 1.467258 22 6 0 2.414656 -1.097189 2.366579 23 6 0 -5.662863 -0.795900 -1.182348 24 6 0 3.995904 -0.576521 0.458351 25 6 0 -3.064307 3.616800 -0.177717 26 6 0 5.137617 -0.435995 1.264025 27 6 0 4.126757 -0.402980 -0.928628 28 6 0 6.368411 -0.134569 0.708880 29 6 0 5.353341 -0.101472 -1.495923 30 6 0 6.487444 0.035324 -0.680462 31 6 0 7.751738 0.344374 -1.257354 32 1 0 -1.483479 -1.972242 1.003897 33 1 0 -0.381253 1.148939 1.188568 34 1 0 -1.745967 0.371105 2.019005 35 1 0 -0.116195 -1.966740 -1.734212 36 1 0 -1.750227 -2.572457 -1.406003 37 1 0 -0.344172 -3.384525 -0.698220 38 1 0 -1.063809 1.329602 -1.269358 39 1 0 -2.719662 0.159482 -2.526906 40 1 0 -5.976148 -1.358913 0.882192 41 1 0 -5.110256 -0.197471 -3.166293 42 1 0 -3.773562 1.874692 2.347073 43 1 0 3.088285 -1.060597 3.210877 44 1 0 -3.186769 4.401147 -0.911423 45 1 0 5.065363 -0.563624 2.339680 46 1 0 3.246557 -0.509040 -1.553254 47 1 0 7.243615 -0.028738 1.341029 48 1 0 5.443807 0.030024 -2.569070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424466 0.000000 3 F 8.744966 4.687490 0.000000 4 O 4.501607 4.261926 6.303660 0.000000 5 N 4.899121 3.414373 6.055126 2.985057 0.000000 6 N 2.573648 5.380254 8.719182 3.124577 4.939402 7 N 5.808083 4.556938 6.340133 2.860982 1.360994 8 N 6.984822 4.549101 5.836326 4.801041 2.196850 9 N 9.350475 12.927909 15.822334 9.615662 11.427072 10 C 3.770734 2.880993 5.669165 1.411642 2.464681 11 C 2.837760 3.127055 6.376536 2.386401 3.822957 12 C 3.503220 2.908567 6.373502 2.405874 1.448598 13 C 4.962655 2.372094 4.139712 2.421456 2.835800 14 C 3.988581 4.125217 6.375105 2.814320 5.004013 15 C 1.756297 4.175750 7.839648 2.982703 4.313609 16 C 5.206296 1.357521 3.592460 3.735560 3.310569 17 C 6.201740 3.618048 3.614810 2.754926 3.623673 18 C 2.543536 6.287334 9.969042 4.344553 5.726495 19 C 6.527967 2.340644 2.347280 4.869460 4.339023 20 C 7.364125 4.114783 2.357728 4.143094 4.585137 21 C 5.761769 3.424141 5.733724 4.209751 1.345975 22 C 1.710806 6.009214 10.137249 5.033458 5.796705 23 C 7.476913 3.595443 1.343693 4.997525 4.860606 24 C 3.976325 7.674720 11.130188 5.174511 6.767781 25 C 6.932711 5.050770 6.174634 4.066159 2.089592 26 C 4.689393 8.730198 12.415357 6.490022 7.788744 27 C 4.984999 8.155971 11.108310 5.006455 7.045185 28 C 6.064279 10.020581 13.530108 7.445491 8.879824 29 C 6.297778 9.522856 12.336098 6.188750 8.232873 30 C 6.764821 10.386327 13.502864 7.323332 9.087203 31 C 8.183854 11.778973 14.765113 8.560698 10.356895 32 H 2.793173 2.388749 6.097603 3.302649 4.045341 33 H 3.174531 3.894047 7.418522 2.542766 2.078428 34 H 3.155248 2.314496 6.435539 3.353767 2.058520 35 H 4.440702 4.968258 6.907069 2.515566 5.196861 36 H 4.847185 3.928349 5.436190 3.117280 5.125947 37 H 3.965620 4.660770 7.073232 3.838200 5.918663 38 H 5.099633 4.559152 6.332705 0.973966 2.529010 39 H 6.395890 4.494977 4.500674 2.337527 3.883487 40 H 6.948257 2.579082 2.611046 5.840308 5.014513 41 H 8.317021 5.198235 2.598822 4.765891 5.405728 42 H 5.632609 2.984294 5.762514 4.855704 2.130928 43 H 2.444524 6.812368 11.094651 6.063131 6.585520 44 H 7.886400 6.053660 6.604121 4.670278 3.130570 45 H 4.406965 8.659990 12.625511 6.924894 7.890603 46 H 4.926211 7.572590 10.208629 4.169030 6.506185 47 H 6.758323 10.857010 14.510133 8.454474 9.719556 48 H 7.127286 10.031509 12.481255 6.410595 8.651112 6 7 8 9 10 6 N 0.000000 7 N 5.279581 0.000000 8 N 7.119819 2.269594 0.000000 9 N 7.619920 11.139621 13.280947 0.000000 10 C 3.257676 2.981609 4.402263 10.466396 0.000000 11 C 2.489380 4.477550 5.835603 10.056561 1.558381 12 C 3.654596 2.431117 3.608290 10.595815 1.545999 13 C 4.679671 3.328202 4.134319 11.883205 1.529523 14 C 2.976247 5.405990 6.876695 10.041113 2.541459 15 C 1.300925 4.945043 6.488097 8.878054 2.539165 16 C 5.547476 4.135859 4.249768 12.990353 2.566828 17 C 5.484130 3.633181 4.471048 12.255576 2.548205 18 C 1.377779 6.114826 7.900218 6.863779 4.426706 19 C 6.872043 5.022697 4.693512 14.277975 3.858941 20 C 6.819303 4.605125 4.895825 13.599750 3.841284 21 C 6.171110 2.211236 1.324906 12.719664 3.513064 22 C 2.318549 6.444601 7.932062 7.766227 4.747379 23 C 7.395632 5.195036 4.980861 14.530455 4.325483 24 C 2.452188 6.932887 8.882159 5.399942 5.564491 25 C 6.590881 1.328010 1.355484 12.331174 4.068579 26 C 3.742300 7.996370 9.860205 4.835593 6.806806 27 C 2.836026 6.968159 9.089761 4.836684 5.714385 28 C 4.878470 8.938566 10.893811 3.515207 7.933661 29 C 4.220580 8.027795 10.198982 3.515141 7.014716 30 C 5.078318 8.960381 11.057614 2.592983 8.032731 31 C 6.468732 10.132696 12.260253 1.169342 9.358317 32 H 3.324274 4.946277 5.916387 10.937785 2.137768 33 H 3.103682 2.718249 4.223812 9.640839 2.161167 34 H 4.057047 3.308807 3.924406 11.186062 2.202414 35 H 2.749535 5.343235 7.080165 9.268223 2.815317 36 H 4.022879 5.497116 6.754939 11.011636 2.758733 37 H 3.185085 6.416099 7.837962 10.018100 3.494512 38 H 3.845674 2.037757 4.125896 9.891929 1.933499 39 H 5.242021 3.563960 4.838145 11.545610 2.714673 40 H 7.613672 5.832431 5.190612 15.122969 4.720384 41 H 7.550999 5.204585 5.522584 13.996892 4.713194 42 H 6.472993 3.238587 2.155584 13.270756 3.897715 43 H 3.361527 7.264487 8.653095 7.725849 5.755213 44 H 7.320035 2.102253 2.148145 12.593084 4.909661 45 H 4.100784 8.252660 9.948742 5.638928 7.041135 46 H 2.458547 6.360589 8.522817 5.655831 4.996182 47 H 5.844609 9.814751 11.702944 3.496393 8.886538 48 H 4.852503 8.302461 10.534439 3.495997 7.390188 11 12 13 14 15 11 C 0.000000 12 C 2.545464 0.000000 13 C 2.524943 2.527399 0.000000 14 C 1.524843 3.896850 3.049649 0.000000 15 C 1.501296 2.897679 3.862530 2.487268 0.000000 16 C 3.176588 3.076963 1.395012 3.827304 4.501450 17 C 3.559350 3.649202 1.396596 3.589426 4.894190 18 C 3.667559 4.458334 5.895395 4.266336 2.218566 19 C 4.456256 4.380702 2.452184 4.847677 5.840562 20 C 4.739031 4.806911 2.440976 4.652227 6.153931 21 C 4.798330 2.532388 3.406257 5.983771 5.407051 22 C 3.907440 4.480987 6.148372 4.791822 2.435487 23 C 5.077024 5.075556 2.796027 5.167611 6.526851 24 C 4.931582 5.632382 7.048089 5.294543 3.579632 25 C 5.597837 3.472240 4.016895 6.503936 6.179660 26 C 6.159746 6.683177 8.310082 6.609544 4.722040 27 C 5.224501 6.029884 7.126896 5.283160 4.130027 28 C 7.354852 7.858950 9.433898 7.669551 5.972090 29 C 6.588104 7.309523 8.405589 6.555549 5.514333 30 C 7.547702 8.142800 9.485177 7.654426 6.312262 31 C 8.919238 9.480330 10.790640 8.950693 7.718747 32 H 1.096017 2.803667 2.642907 2.151820 2.110119 33 H 2.852343 1.093810 3.456356 4.183693 2.640980 34 H 2.732780 1.090746 2.895129 4.204787 3.049682 35 H 2.161184 4.179262 3.506095 1.090926 2.746162 36 H 2.167838 4.228565 2.674041 1.093008 3.441213 37 H 2.163481 4.700697 4.000990 1.092181 2.729436 38 H 3.221599 2.432216 2.694546 3.766156 3.741510 39 H 3.739868 3.894828 2.131105 3.587636 4.907747 40 H 5.174120 5.056596 3.427940 5.636765 6.491952 41 H 5.618764 5.720153 3.426252 5.352195 7.005834 42 H 4.940585 2.866567 3.708889 6.204558 5.547755 43 H 4.942953 5.333056 7.142083 5.843143 3.496115 44 H 6.457968 4.455396 4.811913 7.233547 7.034567 45 H 6.338025 6.753241 8.534407 6.951433 4.843546 46 H 4.578059 5.526556 6.324955 4.472594 3.730142 47 H 8.292566 8.711974 10.397699 8.665132 6.866552 48 H 7.057800 7.818190 8.694016 6.854669 6.150536 16 17 18 19 20 16 C 0.000000 17 C 2.371113 0.000000 18 C 6.653862 6.785373 0.000000 19 C 1.384987 2.785582 8.012425 0.000000 20 C 2.757500 1.391058 8.125222 2.427151 0.000000 21 C 3.398963 4.131088 6.917748 4.112233 4.745514 22 C 6.645576 7.238945 1.376678 8.006517 8.517656 23 C 2.366427 2.386009 8.639936 1.387433 1.386646 24 C 7.938669 7.779273 1.463963 9.285173 9.147462 25 C 4.562743 4.131741 7.411319 5.152755 4.763039 26 C 9.122137 9.109072 2.503590 10.488514 10.479015 27 C 8.191440 7.620039 2.481843 9.479075 8.979255 28 C 10.333667 10.122194 3.772647 11.689505 11.501096 29 C 9.518706 8.799625 3.758918 10.789092 10.146785 30 C 10.521105 9.992220 4.270815 11.835547 11.359109 31 C 11.870293 11.217262 5.694444 13.169424 12.572581 32 H 2.771270 3.856095 4.307695 4.001529 4.829619 33 H 4.134205 4.467254 3.691973 5.457970 5.719526 34 H 2.953375 4.201385 4.716054 4.239035 5.204111 35 H 4.544663 3.779790 4.081574 5.561976 4.937050 36 H 3.357045 2.962497 5.333608 4.140419 3.811166 37 H 4.560634 4.594579 4.286469 5.524501 5.548541 38 H 3.974881 2.858082 4.932622 5.022752 4.170036 39 H 3.352422 1.084785 6.559324 3.870324 2.148884 40 H 2.153668 3.868284 8.677568 1.082756 3.412664 41 H 3.841076 2.165449 8.884086 3.401891 1.083673 42 H 3.305051 4.623960 7.152783 3.949541 5.125021 43 H 7.558219 8.270753 2.221216 8.910832 9.537991 44 H 5.443841 4.661163 8.146262 5.908927 5.176106 45 H 9.206413 9.462845 2.733777 10.581812 10.813108 46 H 7.463029 6.700427 2.673445 8.698886 8.038807 47 H 11.246781 11.134153 4.648104 12.614299 12.514521 48 H 9.889649 8.921615 4.628626 11.101103 10.228757 21 22 23 24 25 21 C 0.000000 22 C 6.824652 0.000000 23 C 4.714735 8.827909 0.000000 24 C 8.018998 2.532345 9.799582 0.000000 25 C 2.087296 7.662517 5.218591 8.236207 0.000000 26 C 8.982817 3.011199 11.079921 1.404410 9.261498 27 C 8.365594 3.777778 9.800786 1.403905 8.272478 28 C 10.106051 4.393949 12.196953 2.426289 10.189946 29 C 9.559723 4.954416 11.042522 2.426416 9.296236 30 C 10.377087 5.211012 12.189044 2.806960 10.213504 31 C 11.650044 6.610252 13.463185 4.230600 11.351705 32 H 4.769663 4.221146 4.861142 5.680606 5.927278 33 H 3.262354 3.774905 6.107294 4.761295 3.893052 34 H 2.650740 4.425774 5.191593 6.025173 4.134990 35 H 6.310671 4.896714 5.695696 4.863065 6.503074 36 H 5.951617 5.809909 4.302894 6.362201 6.445339 37 H 6.866044 4.715509 5.934967 5.297056 7.529183 38 H 3.741700 5.586508 5.067211 5.676176 3.228768 39 H 4.616379 7.203238 3.373873 7.385952 4.194105 40 H 4.578050 8.525109 2.162743 10.011673 5.861735 41 H 5.571107 9.383307 2.144651 9.808357 5.259862 42 H 1.081430 6.864874 4.812311 8.363033 3.148420 43 H 7.538646 1.080719 9.795564 2.938452 8.438898 44 H 3.131761 8.506054 5.763136 8.845578 1.080982 45 H 8.995394 2.704008 11.293957 2.164095 9.481813 46 H 7.842563 4.050070 8.921750 2.147704 7.664311 47 H 10.904293 5.050959 13.173198 3.409812 11.038560 48 H 9.992819 5.899745 11.223336 3.410220 9.537900 26 27 28 29 30 26 C 0.000000 27 C 2.414676 0.000000 28 C 1.383437 2.788995 0.000000 29 C 2.788505 1.384644 2.427472 0.000000 30 C 2.413546 2.413823 1.404743 1.403524 0.000000 31 C 3.714829 3.715789 2.451337 2.451123 1.423641 32 H 6.801958 6.137750 8.069464 7.516048 8.390649 33 H 5.742442 5.216620 6.887341 6.454114 7.205027 34 H 6.971738 6.616391 8.235002 7.935881 8.671155 35 H 6.239804 4.593142 7.167682 5.783755 6.980451 36 H 7.689989 6.282791 8.736608 7.521604 8.670995 37 H 6.526427 5.378838 7.589527 6.623928 7.639808 38 H 6.927702 5.482692 7.829120 6.578686 7.683969 39 H 8.744289 7.052964 9.651417 8.142751 9.391250 40 H 11.158555 10.308325 12.406337 11.644479 12.638311 41 H 11.167073 9.506407 12.115309 10.596518 11.863397 42 H 9.269379 8.850596 10.468067 10.098228 10.855298 43 H 2.894845 4.318146 4.228090 5.310779 5.281841 44 H 9.870458 8.750291 10.700447 9.672057 10.616221 45 H 1.085607 3.404207 2.131087 3.874064 3.391506 46 H 3.393893 1.084508 3.873429 2.146610 3.400213 47 H 2.146396 3.873785 1.084802 3.409799 2.159241 48 H 3.873441 2.147828 3.409830 1.084951 2.157788 31 32 33 34 35 31 C 0.000000 32 H 9.786173 0.000000 33 H 8.530850 3.315234 0.000000 34 H 10.046971 2.567220 1.776821 0.000000 35 H 8.214195 3.060513 4.280229 4.712570 0.000000 36 H 9.940691 2.497805 4.738636 4.516111 1.773324 37 H 8.930905 2.487923 4.910564 4.842840 1.770697 38 H 8.870439 4.030631 2.557327 3.492476 3.461205 39 H 10.549699 4.305690 4.500214 4.653834 3.453582 40 H 13.997631 4.535974 6.138895 4.709537 6.446245 41 H 13.014166 5.804637 6.568188 6.207176 5.488335 42 H 12.172358 4.674132 3.657405 2.545495 6.692521 43 H 6.609601 5.157797 4.583610 5.180764 5.961853 44 H 11.671675 6.869479 4.780977 5.186960 7.117261 45 H 4.580363 6.830508 5.824393 6.882642 6.738982 46 H 4.594837 5.572541 4.840195 6.201692 3.669569 47 H 2.673760 8.947236 7.716786 9.023974 8.208518 48 H 2.673193 8.047512 7.021620 8.535784 5.966379 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964330 4.802819 0.000000 39 H 3.108009 4.641878 2.385887 0.000000 40 H 4.956504 6.190311 5.999029 4.952996 0.000000 41 H 4.475374 6.242135 4.722716 2.500234 4.299877 42 H 6.160893 6.978101 4.551754 5.273360 4.177734 43 H 6.856566 5.697669 6.559378 8.254877 9.363530 44 H 7.137186 8.291110 3.750928 4.562860 6.646502 45 H 8.032298 6.815378 7.360449 9.209406 11.165649 46 H 5.408070 4.678978 4.694726 6.081997 9.576636 47 H 9.741966 8.543673 8.813201 10.689399 13.294436 48 H 7.738201 6.975667 6.762190 8.164604 12.010650 41 42 43 44 45 41 H 0.000000 42 H 6.039686 0.000000 43 H 10.422540 7.513123 0.000000 44 H 5.470971 4.164744 9.284412 0.000000 45 H 11.575535 9.169081 2.216936 10.164463 0.000000 46 H 8.516765 8.377160 4.798564 8.118470 4.297205 47 H 13.151523 11.225568 4.672027 11.553802 2.455238 48 H 10.573394 10.608071 6.336066 9.815363 4.958979 46 47 48 46 H 0.000000 47 H 4.958230 0.000000 48 H 2.479996 4.304839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935958 0.0606240 0.0594474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3363525139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 -0.000003 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1352 250. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 -0.000003524 -0.000000578 2 9 -0.000000391 -0.000002832 -0.000002227 3 9 -0.000000527 0.000002174 -0.000003710 4 8 0.000000445 0.000000909 0.000000096 5 7 -0.000001918 -0.000001235 0.000004134 6 7 -0.000000624 -0.000000100 -0.000000348 7 7 -0.000003577 -0.000001161 0.000003792 8 7 -0.000002788 -0.000004496 0.000003060 9 7 0.000000135 0.000003312 0.000003545 10 6 -0.000002153 0.000000842 -0.000000288 11 6 0.000001385 -0.000001546 -0.000001969 12 6 0.000001394 -0.000002901 0.000000100 13 6 0.000002003 0.000000650 -0.000000484 14 6 0.000000183 0.000003211 -0.000003524 15 6 -0.000000367 -0.000001937 -0.000004651 16 6 0.000001386 -0.000000432 -0.000002585 17 6 0.000000720 0.000002906 -0.000000461 18 6 0.000001414 -0.000001306 -0.000000815 19 6 -0.000001957 -0.000000715 -0.000004105 20 6 0.000001198 0.000003426 -0.000001788 21 6 0.000001986 -0.000000812 0.000004260 22 6 -0.000001763 -0.000004611 -0.000001703 23 6 0.000001440 0.000001430 -0.000000399 24 6 -0.000000867 -0.000000748 -0.000000528 25 6 0.000003996 0.000002958 0.000007057 26 6 -0.000000777 -0.000001875 0.000000081 27 6 -0.000000000 0.000001517 0.000002574 28 6 -0.000000118 -0.000000725 -0.000000123 29 6 0.000000942 0.000002874 0.000001089 30 6 -0.000000015 0.000001276 0.000003050 31 6 0.000001134 0.000002718 0.000001720 32 1 -0.000000191 -0.000002308 -0.000003672 33 1 -0.000000427 -0.000001855 0.000002579 34 1 -0.000001188 -0.000004030 0.000000440 35 1 0.000000269 0.000002610 -0.000003244 36 1 0.000000165 0.000002070 -0.000004664 37 1 0.000000609 0.000000775 -0.000005867 38 1 -0.000000236 0.000002420 0.000002267 39 1 0.000000421 0.000004153 -0.000000543 40 1 0.000000205 -0.000001750 -0.000003444 41 1 0.000000606 0.000005149 -0.000001108 42 1 -0.000000917 -0.000004125 0.000002734 43 1 -0.000000886 -0.000005501 -0.000000662 44 1 -0.000000323 0.000001559 0.000006884 45 1 -0.000000533 -0.000003800 0.000000632 46 1 0.000000014 0.000002714 -0.000000114 47 1 -0.000000360 -0.000001955 0.000001676 48 1 0.000000725 0.000004626 0.000001831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007057 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002757 RMS 0.000000505 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.78D-10 DEPred=-6.10D-10 R= 6.21D-01 Trust test= 6.21D-01 RLast= 3.62D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00110 0.00213 0.00333 0.00491 0.00540 Eigenvalues --- 0.00908 0.00984 0.01312 0.01469 0.01513 Eigenvalues --- 0.01648 0.01801 0.01845 0.02030 0.02042 Eigenvalues --- 0.02107 0.02118 0.02127 0.02148 0.02171 Eigenvalues --- 0.02172 0.02192 0.02207 0.02209 0.02228 Eigenvalues --- 0.02235 0.02239 0.02258 0.02272 0.02278 Eigenvalues --- 0.02403 0.02464 0.02489 0.02883 0.03717 Eigenvalues --- 0.03925 0.04533 0.04870 0.05038 0.05468 Eigenvalues --- 0.05593 0.05634 0.05675 0.05874 0.06161 Eigenvalues --- 0.07818 0.07959 0.08174 0.09340 0.12630 Eigenvalues --- 0.14944 0.15817 0.15922 0.15998 0.16000 Eigenvalues --- 0.16001 0.16002 0.16009 0.16012 0.16018 Eigenvalues --- 0.16026 0.16073 0.16160 0.16289 0.17048 Eigenvalues --- 0.17815 0.19412 0.19898 0.21411 0.22006 Eigenvalues --- 0.22631 0.22868 0.23403 0.23823 0.23945 Eigenvalues --- 0.24188 0.24378 0.24809 0.24927 0.24977 Eigenvalues --- 0.25024 0.25305 0.25797 0.26029 0.27088 Eigenvalues --- 0.27952 0.28352 0.29723 0.30771 0.31141 Eigenvalues --- 0.32386 0.33183 0.33862 0.34099 0.34393 Eigenvalues --- 0.34429 0.34523 0.34625 0.34951 0.35304 Eigenvalues --- 0.35363 0.35385 0.35445 0.35538 0.35641 Eigenvalues --- 0.35697 0.35854 0.35912 0.36292 0.36600 Eigenvalues --- 0.37248 0.41352 0.41452 0.42057 0.42245 Eigenvalues --- 0.43195 0.43323 0.44980 0.45101 0.46264 Eigenvalues --- 0.46617 0.46745 0.47052 0.47272 0.47656 Eigenvalues --- 0.48219 0.48454 0.49192 0.50941 0.52164 Eigenvalues --- 0.52476 0.53236 0.54758 0.55628 0.60160 Eigenvalues --- 0.61647 0.64488 1.22367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.82516264D-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= 1.09667499D-03 Quartic linear search produced a step of -0.22758. Iteration 1 RMS(Cart)= 0.00003402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31892 0.00000 0.00000 0.00000 0.00000 3.31892 R2 3.23296 -0.00000 0.00000 -0.00000 -0.00000 3.23295 R3 2.56534 0.00000 -0.00000 0.00000 0.00000 2.56534 R4 2.53921 0.00000 0.00000 0.00000 0.00000 2.53921 R5 2.66762 0.00000 0.00000 -0.00000 0.00000 2.66762 R6 1.84053 0.00000 -0.00000 0.00000 0.00000 1.84053 R7 2.57191 -0.00000 0.00000 -0.00000 -0.00000 2.57190 R8 2.73745 0.00000 -0.00000 0.00000 0.00000 2.73746 R9 2.54352 -0.00000 -0.00000 0.00000 0.00000 2.54352 R10 2.45839 -0.00000 -0.00000 0.00000 0.00000 2.45839 R11 2.60362 0.00000 -0.00000 0.00000 0.00000 2.60363 R12 2.50958 -0.00000 0.00000 -0.00000 -0.00000 2.50957 R13 2.50371 0.00000 -0.00000 0.00000 0.00000 2.50371 R14 2.56149 0.00000 0.00000 0.00000 0.00000 2.56149 R15 2.20974 -0.00000 -0.00000 0.00000 0.00000 2.20974 R16 2.94491 0.00000 -0.00000 0.00000 0.00000 2.94492 R17 2.92152 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89038 -0.00000 0.00000 -0.00001 -0.00001 2.89037 R19 2.88154 -0.00000 0.00000 -0.00000 -0.00000 2.88153 R20 2.83704 -0.00000 -0.00000 -0.00000 -0.00000 2.83704 R21 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 R22 2.06700 0.00000 -0.00000 0.00000 0.00000 2.06700 R23 2.06121 0.00000 0.00000 -0.00000 -0.00000 2.06121 R24 2.63619 -0.00000 0.00000 -0.00000 -0.00000 2.63619 R25 2.63918 -0.00000 -0.00000 0.00000 0.00000 2.63919 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06392 0.00000 -0.00000 0.00000 0.00000 2.06392 R29 2.61725 0.00000 -0.00000 0.00000 0.00000 2.61725 R30 2.62872 -0.00000 0.00000 -0.00000 -0.00000 2.62872 R31 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R32 2.60154 0.00000 0.00000 0.00000 0.00000 2.60154 R33 2.76649 -0.00000 0.00000 -0.00000 -0.00000 2.76649 R34 2.62187 -0.00000 0.00000 -0.00000 -0.00000 2.62187 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62038 0.00000 -0.00000 0.00000 0.00000 2.62038 R37 2.04785 -0.00000 -0.00000 -0.00000 -0.00000 2.04785 R38 2.04361 0.00000 0.00000 -0.00000 -0.00000 2.04361 R39 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R40 2.65395 -0.00000 -0.00000 0.00000 0.00000 2.65395 R41 2.65300 -0.00000 0.00000 -0.00000 -0.00000 2.65300 R42 2.04276 0.00000 0.00000 -0.00000 -0.00000 2.04276 R43 2.61432 0.00000 -0.00000 0.00000 0.00000 2.61432 R44 2.05150 0.00000 0.00000 -0.00000 -0.00000 2.05150 R45 2.61660 0.00000 -0.00000 0.00000 0.00000 2.61660 R46 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R47 2.65458 -0.00000 -0.00000 -0.00000 -0.00000 2.65458 R48 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R49 2.65228 -0.00000 -0.00000 0.00000 0.00000 2.65228 R50 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R51 2.69029 0.00000 0.00000 0.00000 0.00000 2.69029 A1 1.55751 -0.00000 0.00000 -0.00000 -0.00000 1.55751 A2 1.86489 -0.00000 0.00000 -0.00000 -0.00000 1.86488 A3 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A4 1.91190 -0.00000 -0.00000 -0.00000 -0.00000 1.91190 A5 2.26770 0.00000 -0.00000 0.00001 0.00001 2.26770 A6 1.95130 0.00000 0.00000 -0.00000 0.00000 1.95130 A7 1.77993 0.00000 0.00000 0.00000 0.00000 1.77993 A8 1.78517 0.00000 0.00000 -0.00000 -0.00000 1.78517 A9 1.86448 -0.00000 -0.00000 -0.00000 -0.00000 1.86447 A10 1.89862 0.00000 0.00000 -0.00000 0.00000 1.89862 A11 1.93329 -0.00000 -0.00000 0.00000 -0.00000 1.93329 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.91471 0.00000 0.00000 -0.00000 -0.00000 1.91470 A14 1.92903 -0.00000 -0.00000 0.00001 0.00000 1.92904 A15 1.93780 -0.00000 -0.00000 -0.00000 -0.00000 1.93780 A16 1.95755 -0.00000 -0.00000 0.00000 0.00000 1.95755 A17 1.84964 0.00000 0.00000 0.00000 0.00000 1.84964 A18 1.92953 0.00000 0.00000 -0.00000 0.00000 1.92953 A19 1.90739 -0.00000 -0.00000 -0.00000 -0.00000 1.90738 A20 1.87874 -0.00000 0.00000 0.00000 0.00000 1.87874 A21 1.93276 0.00000 -0.00000 0.00000 0.00000 1.93276 A22 1.90017 -0.00000 -0.00000 0.00000 -0.00000 1.90017 A23 1.87592 -0.00000 0.00000 -0.00000 -0.00000 1.87592 A24 1.89710 0.00000 0.00000 -0.00000 0.00000 1.89710 A25 1.95714 -0.00000 -0.00000 0.00000 0.00000 1.95714 A26 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A27 2.14087 -0.00000 0.00000 -0.00000 0.00000 2.14087 A28 2.11268 -0.00000 -0.00000 0.00000 0.00000 2.11268 A29 2.02959 0.00000 0.00000 -0.00000 -0.00000 2.02959 A30 1.92548 0.00000 -0.00000 0.00000 0.00000 1.92549 A31 1.93255 -0.00000 -0.00000 0.00000 0.00000 1.93255 A32 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A33 1.89509 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A34 1.89203 -0.00000 0.00000 -0.00000 -0.00000 1.89202 A35 1.89028 -0.00000 0.00000 -0.00000 -0.00000 1.89028 A36 1.98681 -0.00000 -0.00000 -0.00000 -0.00000 1.98681 A37 2.11149 -0.00000 0.00000 -0.00000 -0.00000 2.11149 A38 2.18487 0.00000 -0.00000 0.00000 0.00000 2.18487 A39 2.07745 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0.00000 1.92810 A58 2.10441 -0.00000 0.00000 -0.00001 -0.00000 2.10441 A59 2.25061 0.00000 -0.00000 0.00000 0.00000 2.25061 A60 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06826 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13062 0.00000 0.00000 -0.00000 -0.00000 2.13062 A63 2.12168 0.00000 -0.00000 0.00000 0.00000 2.12169 A64 2.09163 -0.00000 0.00000 -0.00000 -0.00000 2.09163 A65 2.06988 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 A66 2.01591 -0.00000 -0.00000 0.00000 0.00000 2.01591 A67 2.11535 0.00000 0.00000 -0.00000 0.00000 2.11535 A68 2.15189 0.00000 -0.00000 -0.00000 -0.00000 2.15189 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09734 -0.00000 -0.00000 0.00000 0.00000 2.09734 A71 2.07422 -0.00000 -0.00000 -0.00000 -0.00000 2.07422 A72 2.11093 0.00000 -0.00000 0.00000 0.00000 2.11093 A73 2.07290 -0.00000 0.00000 -0.00000 -0.00000 2.07290 A74 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A75 2.09280 0.00000 0.00000 -0.00000 0.00000 2.09280 A76 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0.00000 0.00000 0.00000 0.00000 0.00090 D118 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00070 -0.00000 -0.00000 0.00000 0.00000 0.00070 D121 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D122 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.757881D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758137 -1.461595 2.590167 2 9 0 -3.559814 -1.035944 1.723955 3 9 0 -6.950529 -0.992139 -1.512356 4 8 0 -0.808632 0.392159 -1.201023 5 7 0 -2.250390 1.997200 0.861933 6 7 0 1.599319 -1.025366 0.197306 7 7 0 -2.027172 2.788615 -0.222567 8 7 0 -3.931153 3.411723 0.844038 9 7 0 8.790178 0.597707 -1.731525 10 6 0 -1.522894 -0.147864 -0.109722 11 6 0 -0.843124 -1.503852 0.247720 12 6 0 -1.422166 0.829613 1.083805 13 6 0 -2.986267 -0.387592 -0.484554 14 6 0 -0.759081 -2.412549 -0.973897 15 6 0 0.515594 -1.312877 0.857066 16 6 0 -3.939055 -0.818656 0.438721 17 6 0 -3.441179 -0.169996 -1.786932 18 6 0 2.687837 -0.897257 1.032168 19 6 0 -5.272383 -1.028786 0.128439 20 6 0 -4.768643 -0.368586 -2.152227 21 6 0 -3.391833 2.374397 1.467308 22 6 0 2.414659 -1.097185 2.366576 23 6 0 -5.662845 -0.795913 -1.182391 24 6 0 3.995906 -0.576524 0.458345 25 6 0 -3.064319 3.616817 -0.177662 26 6 0 5.137615 -0.435959 1.264019 27 6 0 4.126763 -0.403026 -0.928638 28 6 0 6.368408 -0.134536 0.708868 29 6 0 5.353346 -0.101523 -1.495940 30 6 0 6.487445 0.035312 -0.680478 31 6 0 7.751737 0.344358 -1.257375 32 1 0 -1.483477 -1.972239 1.003904 33 1 0 -0.381268 1.148942 1.188597 34 1 0 -1.745982 0.371093 2.019020 35 1 0 -0.116218 -1.966725 -1.734217 36 1 0 -1.750240 -2.572457 -1.405986 37 1 0 -0.344167 -3.384512 -0.698223 38 1 0 -1.063811 1.329617 -1.269336 39 1 0 -2.719628 0.159459 -2.526920 40 1 0 -5.976161 -1.358895 0.882153 41 1 0 -5.110208 -0.197511 -3.166335 42 1 0 -3.773558 1.874706 2.347129 43 1 0 3.088287 -1.060597 3.210875 44 1 0 -3.186785 4.401164 -0.911367 45 1 0 5.065358 -0.563550 2.339677 46 1 0 3.246567 -0.509116 -1.553265 47 1 0 7.243608 -0.028674 1.341017 48 1 0 5.443815 0.029939 -2.569090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424500 0.000000 3 F 8.744977 4.687491 0.000000 4 O 4.501588 4.261921 6.303658 0.000000 5 N 4.899111 3.414328 6.055139 2.985064 0.000000 6 N 2.573649 5.380281 8.719171 3.124569 4.939422 7 N 5.808072 4.556883 6.340119 2.860982 1.360993 8 N 6.984814 4.549053 5.836371 4.801060 2.196852 9 N 9.350477 12.927933 15.822310 9.615656 11.427105 10 C 3.770728 2.880989 5.669163 1.411642 2.464683 11 C 2.837760 3.127077 6.376528 2.386400 3.822960 12 C 3.503211 2.908545 6.373510 2.405874 1.448600 13 C 4.962656 2.372093 4.139713 2.421453 2.835802 14 C 3.988586 4.125233 6.375071 2.814326 5.004015 15 C 1.756299 4.175780 7.839644 2.982692 4.313618 16 C 5.206314 1.357521 3.592461 3.735556 3.310551 17 C 6.201732 3.618048 3.614810 2.754925 3.623700 18 C 2.543537 6.287363 9.969037 4.344540 5.726512 19 C 6.527985 2.340644 2.347281 4.869458 4.339015 20 C 7.364121 4.114781 2.357728 4.143092 4.585162 21 C 5.761762 3.424107 5.733784 4.209773 1.345975 22 C 1.710804 6.009246 10.137253 5.033440 5.796711 23 C 7.476920 3.595441 1.343693 4.997524 4.860616 24 C 3.976325 7.674746 11.130177 5.174499 6.767802 25 C 6.932699 5.050727 6.174667 4.066178 2.089592 26 C 4.689395 8.730223 12.415346 6.489997 7.788745 27 C 4.984998 8.155998 11.108294 5.006460 7.045234 28 C 6.064282 10.020605 13.530093 7.445469 8.879832 29 C 6.297778 9.522882 12.336077 6.188754 8.232922 30 C 6.764822 10.386351 13.502845 7.323322 9.087232 31 C 8.183856 11.778996 14.765090 8.560689 10.356925 32 H 2.793174 2.388786 6.097608 3.302650 4.045339 33 H 3.174515 3.894032 7.418528 2.542763 2.078429 34 H 3.155244 2.314477 6.435552 3.353766 2.058520 35 H 4.440716 4.968266 6.907014 2.515565 5.196864 36 H 4.847186 3.928353 5.436150 3.117304 5.125951 37 H 3.965627 4.660805 7.073208 3.838200 5.918665 38 H 5.099620 4.559133 6.332697 0.973966 2.529020 39 H 6.395877 4.494979 4.500671 2.337532 3.883529 40 H 6.948283 2.579082 2.611049 5.840305 5.014494 41 H 8.317013 5.198233 2.598819 4.765891 5.405761 42 H 5.632604 2.984278 5.762601 4.855730 2.130928 43 H 2.444519 6.812399 11.094657 6.063112 6.585524 44 H 7.886387 6.053612 6.604141 4.670293 3.130570 45 H 4.406969 8.660015 12.625505 6.924861 7.890585 46 H 4.926209 7.572618 10.208612 4.169054 6.506254 47 H 6.758326 10.857032 14.510118 8.454445 9.719551 48 H 7.127285 10.031534 12.481230 6.410609 8.651175 6 7 8 9 10 6 N 0.000000 7 N 5.279600 0.000000 8 N 7.119841 2.269594 0.000000 9 N 7.619921 11.139663 13.280982 0.000000 10 C 3.257682 2.981599 4.402275 10.466402 0.000000 11 C 2.489381 4.477545 5.835615 10.056563 1.558383 12 C 3.654614 2.431116 3.608295 10.595841 1.545999 13 C 4.679668 3.328181 4.134339 11.883199 1.529520 14 C 2.976247 5.405983 6.876705 10.041114 2.541458 15 C 1.300925 4.945048 6.488110 8.878056 2.539166 16 C 5.547486 4.135819 4.249759 12.990359 2.566824 17 C 5.484111 3.633185 4.471106 12.255551 2.548204 18 C 1.377779 6.114843 7.900235 6.863780 4.426709 19 C 6.872048 5.022664 4.693517 14.277974 3.858939 20 C 6.819282 4.605125 4.895890 13.599719 3.841281 21 C 6.171134 2.211234 1.324906 12.719691 3.513083 22 C 2.318549 6.444607 7.932068 7.766230 4.747376 23 C 7.395623 5.195019 4.980901 14.530437 4.325481 24 C 2.452188 6.932912 8.882181 5.399944 5.564494 25 C 6.590901 1.328009 1.355484 12.331204 4.068590 26 C 3.742301 7.996373 9.860202 4.835593 6.806801 27 C 2.836024 6.968216 9.089814 4.836686 5.714399 28 C 4.878471 8.938576 10.893814 3.515205 7.933657 29 C 4.220579 8.027853 10.199035 3.515144 7.014729 30 C 5.078318 8.960416 11.057643 2.592984 8.032735 31 C 6.468732 10.132733 12.260285 1.169342 9.358321 32 H 3.324275 4.946268 5.916395 10.937787 2.137771 33 H 3.103707 2.718254 4.223811 9.640871 2.161167 34 H 4.057065 3.308805 3.924409 11.186090 2.202414 35 H 2.749547 5.343228 7.080172 9.268236 2.815312 36 H 4.022882 5.497114 6.754954 11.011645 2.758739 37 H 3.185072 6.416093 7.837975 10.018085 3.494513 38 H 3.845679 2.037760 4.125914 9.891937 1.933497 39 H 5.241996 3.563987 4.838220 11.545577 2.714676 40 H 7.613682 5.832389 5.190598 15.122975 4.720381 41 H 7.550972 5.204597 5.522665 13.996849 4.713191 42 H 6.473018 3.238584 2.155583 13.270780 3.897742 43 H 3.361527 7.264494 8.653098 7.725856 5.755209 44 H 7.320053 2.102252 2.148145 12.593117 4.909666 45 H 4.100787 8.252641 9.948715 5.638926 7.041123 46 H 2.458544 6.360669 8.522893 5.655834 4.996207 47 H 5.844610 9.814747 11.702931 3.496390 8.886529 48 H 4.852501 8.302536 10.534512 3.496000 7.390206 11 12 13 14 15 11 C 0.000000 12 C 2.545464 0.000000 13 C 2.524941 2.527399 0.000000 14 C 1.524841 3.896849 3.049634 0.000000 15 C 1.501295 2.897687 3.862529 2.487267 0.000000 16 C 3.176596 3.076955 1.395011 3.827299 4.501462 17 C 3.559336 3.649214 1.396597 3.589390 4.894175 18 C 3.667560 4.458348 5.895393 4.266339 2.218567 19 C 4.456259 4.380700 2.452185 4.847663 5.840571 20 C 4.739017 4.806921 2.440975 4.652186 6.153917 21 C 4.798346 2.532394 3.406293 5.983788 5.407067 22 C 3.907438 4.480991 6.148371 4.791822 2.435486 23 C 5.077017 5.075562 2.796028 5.167580 6.526848 24 C 4.931583 5.632400 7.048085 5.294544 3.579632 25 C 5.597848 3.472242 4.016910 6.503950 6.179670 26 C 6.159748 6.683179 8.310073 6.609553 4.722042 27 C 5.224501 6.029921 7.126897 5.283153 4.130026 28 C 7.354854 7.858958 9.433888 7.669559 5.972092 29 C 6.588104 7.309560 8.405587 6.555542 5.514332 30 C 7.547703 8.142822 9.485170 7.654427 6.312263 31 C 8.919239 9.480354 10.790633 8.950694 7.718748 32 H 1.096017 2.803662 2.642914 2.151817 2.110119 33 H 2.852345 1.093810 3.456355 4.183699 2.640990 34 H 2.732778 1.090745 2.895133 4.204782 3.049692 35 H 2.161185 4.179265 3.506067 1.090926 2.746170 36 H 2.167837 4.228566 2.674030 1.093008 3.441213 37 H 2.163481 4.700697 4.000985 1.092182 2.729429 38 H 3.221600 2.432220 2.694536 3.766159 3.741508 39 H 3.739853 3.894849 2.131108 3.587597 4.907728 40 H 5.174127 5.056589 3.427941 5.636757 6.491966 41 H 5.618746 5.720168 3.426252 5.352148 7.005815 42 H 4.940609 2.866574 3.708941 6.204582 5.547774 43 H 4.942950 5.333059 7.142082 5.843143 3.496114 44 H 6.457976 4.455397 4.811919 7.233557 7.034574 45 H 6.338029 6.753228 8.534396 6.951450 4.843551 46 H 4.578059 5.526609 6.324962 4.472576 3.730140 47 H 8.292568 8.711972 10.397686 8.665144 6.866554 48 H 7.057800 7.818237 8.694016 6.854656 6.150534 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653875 6.785356 0.000000 19 C 1.384988 2.785584 8.012435 0.000000 20 C 2.757498 1.391057 8.125205 2.427150 0.000000 21 C 3.398975 4.131156 6.917763 4.112261 4.745587 22 C 6.645591 7.238933 1.376678 8.006531 8.517645 23 C 2.366426 2.386010 8.639932 1.387432 1.386646 24 C 7.938678 7.779252 1.463963 9.285179 9.147439 25 C 4.562731 4.131794 7.411331 5.152754 4.763094 26 C 9.122144 9.109047 2.503591 10.488519 10.478990 27 C 8.191450 7.620021 2.481841 9.479079 8.979232 28 C 10.333673 10.122168 3.772648 11.689508 11.501068 29 C 9.518714 8.799604 3.758918 10.789093 10.146758 30 C 10.521110 9.992195 4.270815 11.835548 11.359080 31 C 11.870298 11.217235 5.694445 13.169423 12.572549 32 H 2.771290 3.856092 4.307696 4.001543 4.829615 33 H 4.134199 4.467261 3.691992 5.457969 5.719533 34 H 2.953374 4.201398 4.716072 4.239040 5.204125 35 H 4.544646 3.779733 4.081589 5.561947 4.936987 36 H 3.357033 2.962468 5.333611 4.140395 3.811126 37 H 4.560644 4.594549 4.286460 5.524502 5.548506 38 H 3.974866 2.858080 4.932621 5.022739 4.170032 39 H 3.352423 1.084785 6.559300 3.870325 2.148881 40 H 2.153669 3.868285 8.677584 1.082756 3.412664 41 H 3.841074 2.165448 8.884062 3.401890 1.083673 42 H 3.305089 4.624040 7.152798 3.949598 5.125111 43 H 7.558234 8.270742 2.221217 8.910848 9.537982 44 H 5.443819 4.661205 8.146273 5.908915 5.176150 45 H 9.206420 9.462820 2.733779 10.581819 10.813084 46 H 7.463042 6.700414 2.673443 8.698890 8.038787 47 H 11.246784 11.134123 4.648105 12.614301 12.514491 48 H 9.889656 8.921595 4.628625 11.101102 10.228729 21 22 23 24 25 21 C 0.000000 22 C 6.824655 0.000000 23 C 4.714792 8.827910 0.000000 24 C 8.019017 2.532346 9.799572 0.000000 25 C 2.087295 7.662516 5.218621 8.236224 0.000000 26 C 8.982812 3.011203 11.079911 1.404411 9.261487 27 C 8.365640 3.777777 9.800774 1.403905 8.272531 28 C 10.106052 4.393953 12.196939 2.426290 10.189942 29 C 9.559769 4.954418 11.042507 2.426417 9.296289 30 C 10.377111 5.211015 12.189027 2.806961 10.213529 31 C 11.650070 6.610255 13.463167 4.230602 11.351733 32 H 4.769676 4.221144 4.861146 5.680606 5.927285 33 H 3.262349 3.774908 6.107298 4.761319 3.893049 34 H 2.650743 4.425784 5.191604 6.025194 4.134991 35 H 6.310686 4.896728 5.695646 4.863080 6.503084 36 H 5.951639 5.809908 4.302858 6.362206 6.445362 37 H 6.866063 4.715504 5.934947 5.297044 7.529197 38 H 3.741720 5.586500 5.067203 5.676178 3.228787 39 H 4.616456 7.203218 3.373873 7.385924 4.194180 40 H 4.578059 8.525131 2.162743 10.011685 5.861718 41 H 5.571191 9.383290 2.144651 9.808326 5.259936 42 H 1.081429 6.864878 4.812393 8.363050 3.148418 43 H 7.538645 1.080719 9.795568 2.938456 8.438895 44 H 3.131761 8.506053 5.763153 8.845595 1.080982 45 H 8.995367 2.704015 11.293949 2.164095 9.481777 46 H 7.842632 4.050068 8.921739 2.147703 7.664391 47 H 10.904279 5.050964 13.173184 3.409812 11.038539 48 H 9.992881 5.899746 11.223318 3.410220 9.537975 26 27 28 29 30 26 C 0.000000 27 C 2.414674 0.000000 28 C 1.383438 2.788994 0.000000 29 C 2.788505 1.384645 2.427472 0.000000 30 C 2.413546 2.413823 1.404742 1.403525 0.000000 31 C 3.714829 3.715789 2.451337 2.451123 1.423642 32 H 6.801961 6.137748 8.069467 7.516046 8.390649 33 H 5.742445 5.216670 6.887350 6.454162 7.205056 34 H 6.971748 6.616426 8.235016 7.935916 8.671179 35 H 6.239826 4.593147 7.167702 5.783760 6.980464 36 H 7.690000 6.282790 8.736619 7.521605 8.671002 37 H 6.526431 5.378807 7.589527 6.623898 7.639793 38 H 6.927686 5.482718 7.829107 6.578710 7.683973 39 H 8.744256 7.052940 9.651381 8.142723 9.391216 40 H 11.158569 10.308333 12.406348 11.644485 12.638319 41 H 11.167039 9.506375 12.115271 10.596480 11.863357 42 H 9.269374 8.850638 10.468067 10.098269 10.855319 43 H 2.894852 4.318148 4.228099 5.310784 5.281848 44 H 9.870446 8.750345 10.700442 9.672113 10.616247 45 H 1.085607 3.404206 2.131087 3.874063 3.391505 46 H 3.393892 1.084509 3.873429 2.146610 3.400213 47 H 2.146396 3.873783 1.084801 3.409798 2.159241 48 H 3.873441 2.147828 3.409829 1.084951 2.157787 31 32 33 34 35 31 C 0.000000 32 H 9.786173 0.000000 33 H 8.530880 3.315230 0.000000 34 H 10.046997 2.567212 1.776822 0.000000 35 H 8.214207 3.060512 4.280243 4.712570 0.000000 36 H 9.940697 2.497797 4.738644 4.516101 1.773323 37 H 8.930890 2.487926 4.910567 4.842836 1.770696 38 H 8.870444 4.030632 2.557331 3.492479 3.461202 39 H 10.549665 4.305685 4.500230 4.653853 3.453517 40 H 13.997637 4.535992 6.138890 4.709537 6.446223 41 H 13.014123 5.804630 6.568199 6.207192 5.488262 42 H 12.172380 4.674154 3.657398 2.545501 6.692542 43 H 6.609609 5.157794 4.583611 5.180773 5.961867 44 H 11.671704 6.869483 4.780975 5.186960 7.117266 45 H 4.580362 6.830515 5.824376 6.882639 6.739009 46 H 4.594837 5.572536 4.840264 6.201737 3.669563 47 H 2.673760 8.947240 7.716784 9.023980 8.208541 48 H 2.673193 8.047508 7.021679 8.535826 5.966377 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964346 4.802819 0.000000 39 H 3.107985 4.641839 2.385899 0.000000 40 H 4.956483 6.190321 5.999015 4.952997 0.000000 41 H 4.475331 6.242091 4.722716 2.500230 4.299877 42 H 6.160921 6.978128 4.551776 5.273442 4.177773 43 H 6.856563 5.697663 6.559370 8.254859 9.363554 44 H 7.137206 8.291119 3.750942 4.562928 6.646473 45 H 8.032314 6.815396 7.360419 9.209371 11.165666 46 H 5.408063 4.678928 4.694776 6.081980 9.576644 47 H 9.741979 8.543681 8.813178 10.689359 13.294447 48 H 7.738198 6.975626 6.762228 8.164580 12.010653 41 42 43 44 45 41 H 0.000000 42 H 6.039785 0.000000 43 H 10.422526 7.513120 0.000000 44 H 5.471037 4.164743 9.284409 0.000000 45 H 11.575504 9.169055 2.216946 10.164425 0.000000 46 H 8.516735 8.377222 4.798564 8.118554 4.297205 47 H 13.151483 11.225554 4.672037 11.553779 2.455237 48 H 10.573355 10.608126 6.336070 9.815443 4.958978 46 47 48 46 H 0.000000 47 H 4.958228 0.000000 48 H 2.479996 4.304838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935939 0.0606238 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3353500015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000000 0.000002 -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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2456 741. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3341 2804. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000500 -0.000004293 -0.000001348 2 9 -0.000000464 -0.000003215 -0.000002431 3 9 -0.000000115 0.000002226 -0.000003375 4 8 0.000000274 0.000001575 -0.000000063 5 7 -0.000002269 -0.000001453 0.000003996 6 7 -0.000001038 -0.000000416 0.000000273 7 7 -0.000000467 0.000001497 0.000005447 8 7 0.000001204 -0.000001090 0.000006560 9 7 -0.000000461 0.000003205 0.000003628 10 6 -0.000000583 0.000000613 0.000000227 11 6 0.000001171 -0.000000865 -0.000002362 12 6 0.000000870 -0.000002181 0.000000629 13 6 0.000000504 0.000000690 -0.000001097 14 6 0.000000270 0.000002148 -0.000004082 15 6 0.000000257 -0.000001003 -0.000004074 16 6 0.000000647 -0.000000787 -0.000001823 17 6 0.000000612 0.000002869 -0.000000533 18 6 0.000000504 -0.000001824 -0.000000909 19 6 -0.000000998 -0.000000437 -0.000003792 20 6 0.000000483 0.000003222 -0.000001604 21 6 0.000000426 -0.000003394 0.000002910 22 6 -0.000000994 -0.000003888 -0.000001265 23 6 0.000001177 0.000001583 -0.000001524 24 6 -0.000000216 -0.000000771 -0.000000093 25 6 -0.000000371 -0.000000875 0.000003009 26 6 -0.000000323 -0.000001780 -0.000000053 27 6 0.000000090 0.000001648 0.000000982 28 6 -0.000000965 -0.000000996 0.000000656 29 6 0.000000641 0.000002771 0.000002007 30 6 0.000000034 0.000001436 0.000002058 31 6 0.000001661 0.000002763 0.000001863 32 1 -0.000000527 -0.000002222 -0.000003340 33 1 -0.000000465 -0.000001998 0.000002465 34 1 -0.000000967 -0.000003934 0.000000416 35 1 0.000000349 0.000002844 -0.000003132 36 1 0.000000287 0.000002135 -0.000004587 37 1 0.000000485 0.000000994 -0.000005863 38 1 -0.000000059 0.000002121 0.000002143 39 1 0.000000804 0.000004218 -0.000000289 40 1 0.000000169 -0.000001811 -0.000003363 41 1 0.000000666 0.000005139 -0.000001195 42 1 -0.000001106 -0.000004432 0.000002638 43 1 -0.000000524 -0.000005320 -0.000000785 44 1 -0.000000204 0.000001685 0.000006899 45 1 -0.000000621 -0.000003851 0.000000817 46 1 0.000000168 0.000002761 0.000000048 47 1 -0.000000180 -0.000001941 0.000001830 48 1 0.000000661 0.000004633 0.000001482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006899 RMS 0.000002260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001518 RMS 0.000000317 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.60D-10 DEPred=-2.76D-10 R= 9.43D-01 Trust test= 9.43D-01 RLast= 1.61D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 ITU= 0 Eigenvalues --- 0.00109 0.00242 0.00305 0.00492 0.00549 Eigenvalues --- 0.00840 0.00977 0.01311 0.01474 0.01523 Eigenvalues --- 0.01643 0.01802 0.01848 0.02030 0.02042 Eigenvalues --- 0.02112 0.02121 0.02129 0.02151 0.02171 Eigenvalues --- 0.02172 0.02193 0.02207 0.02209 0.02228 Eigenvalues --- 0.02237 0.02241 0.02259 0.02273 0.02281 Eigenvalues --- 0.02464 0.02479 0.02532 0.02888 0.03826 Eigenvalues --- 0.03971 0.04860 0.05036 0.05420 0.05585 Eigenvalues --- 0.05638 0.05676 0.05882 0.06099 0.06827 Eigenvalues --- 0.07688 0.07972 0.08177 0.09327 0.12598 Eigenvalues --- 0.14862 0.15798 0.15938 0.15998 0.16000 Eigenvalues --- 0.16001 0.16002 0.16010 0.16012 0.16028 Eigenvalues --- 0.16033 0.16120 0.16131 0.16282 0.17042 Eigenvalues --- 0.17558 0.19394 0.19868 0.20526 0.22019 Eigenvalues --- 0.22580 0.22932 0.23375 0.23804 0.23970 Eigenvalues --- 0.24182 0.24291 0.24840 0.24927 0.24976 Eigenvalues --- 0.25038 0.25277 0.25769 0.26011 0.27083 Eigenvalues --- 0.28045 0.28327 0.29740 0.30673 0.31866 Eigenvalues --- 0.32245 0.33126 0.33748 0.34118 0.34407 Eigenvalues --- 0.34493 0.34522 0.34606 0.34905 0.35315 Eigenvalues --- 0.35369 0.35402 0.35449 0.35538 0.35628 Eigenvalues --- 0.35677 0.35829 0.35913 0.36352 0.36756 Eigenvalues --- 0.36987 0.41055 0.41458 0.41974 0.42243 Eigenvalues --- 0.43172 0.43586 0.44975 0.45244 0.46097 Eigenvalues --- 0.46703 0.46738 0.47041 0.47296 0.47610 Eigenvalues --- 0.48001 0.48612 0.49250 0.50906 0.51215 Eigenvalues --- 0.52177 0.53211 0.54494 0.55500 0.60012 Eigenvalues --- 0.61663 0.65537 1.22624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.99367080D-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= 1.09439085D-03 Quartic linear search produced a step of -0.09549. Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31892 0.00000 -0.00000 0.00000 0.00000 3.31893 R2 3.23295 -0.00000 0.00000 -0.00000 -0.00000 3.23295 R3 2.56534 -0.00000 -0.00000 -0.00000 -0.00000 2.56534 R4 2.53921 0.00000 -0.00000 0.00000 0.00000 2.53921 R5 2.66762 0.00000 -0.00000 0.00000 0.00000 2.66762 R6 1.84053 0.00000 -0.00000 0.00000 0.00000 1.84053 R7 2.57190 0.00000 0.00000 -0.00000 -0.00000 2.57190 R8 2.73746 0.00000 -0.00000 0.00000 0.00000 2.73746 R9 2.54352 -0.00000 -0.00000 -0.00000 -0.00000 2.54352 R10 2.45839 -0.00000 -0.00000 -0.00000 -0.00000 2.45839 R11 2.60363 -0.00000 -0.00000 0.00000 0.00000 2.60363 R12 2.50957 -0.00000 0.00000 -0.00000 -0.00000 2.50957 R13 2.50371 0.00000 -0.00000 0.00000 0.00000 2.50371 R14 2.56149 0.00000 -0.00000 0.00000 0.00000 2.56149 R15 2.20974 -0.00000 -0.00000 -0.00000 -0.00000 2.20974 R16 2.94492 0.00000 -0.00000 0.00000 0.00000 2.94492 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R19 2.88153 -0.00000 0.00000 -0.00000 -0.00000 2.88153 R20 2.83704 -0.00000 0.00000 -0.00000 -0.00000 2.83703 R21 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 R22 2.06700 -0.00000 -0.00000 -0.00000 -0.00000 2.06700 R23 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R24 2.63619 -0.00000 0.00000 -0.00000 -0.00000 2.63619 R25 2.63919 -0.00000 -0.00000 0.00000 0.00000 2.63919 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R28 2.06392 0.00000 -0.00000 0.00000 0.00000 2.06392 R29 2.61725 0.00000 -0.00000 0.00000 0.00000 2.61725 R30 2.62872 -0.00000 0.00000 -0.00000 -0.00000 2.62872 R31 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R32 2.60154 0.00000 -0.00000 0.00000 0.00000 2.60155 R33 2.76649 -0.00000 0.00000 -0.00000 -0.00000 2.76649 R34 2.62187 -0.00000 0.00000 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1.86488 -0.00000 0.00000 -0.00000 -0.00000 1.86488 A3 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A4 1.91190 -0.00000 0.00000 -0.00000 -0.00000 1.91190 A5 2.26770 0.00000 -0.00000 0.00001 0.00000 2.26771 A6 1.95130 0.00000 -0.00000 0.00000 0.00000 1.95130 A7 1.77993 0.00000 -0.00000 0.00000 0.00000 1.77993 A8 1.78517 0.00000 0.00000 0.00000 0.00000 1.78517 A9 1.86447 -0.00000 0.00000 -0.00000 -0.00000 1.86447 A10 1.89862 0.00000 -0.00000 0.00000 0.00000 1.89862 A11 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93328 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.91470 0.00000 0.00000 -0.00000 -0.00000 1.91470 A14 1.92904 -0.00000 -0.00000 0.00000 0.00000 1.92904 A15 1.93780 -0.00000 0.00000 -0.00000 -0.00000 1.93780 A16 1.95755 -0.00000 -0.00000 -0.00000 -0.00000 1.95755 A17 1.84964 0.00000 -0.00000 0.00000 0.00000 1.84964 A18 1.92953 0.00000 -0.00000 0.00000 0.00000 1.92954 A19 1.90738 -0.00000 0.00000 -0.00000 -0.00000 1.90738 A20 1.87874 -0.00000 -0.00000 0.00000 0.00000 1.87874 A21 1.93276 0.00000 -0.00000 0.00000 0.00000 1.93277 A22 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A23 1.87592 -0.00000 0.00000 -0.00000 -0.00000 1.87592 A24 1.89710 0.00000 -0.00000 0.00000 0.00000 1.89711 A25 1.95714 -0.00000 -0.00000 -0.00000 -0.00000 1.95713 A26 1.89979 0.00000 -0.00000 -0.00000 -0.00000 1.89979 A27 2.14087 0.00000 -0.00000 0.00000 0.00000 2.14088 A28 2.11268 -0.00000 -0.00000 -0.00000 -0.00000 2.11268 A29 2.02959 0.00000 0.00000 -0.00000 -0.00000 2.02959 A30 1.92549 0.00000 -0.00000 0.00000 0.00000 1.92549 A31 1.93255 -0.00000 -0.00000 0.00000 0.00000 1.93255 A32 1.92736 0.00000 -0.00000 0.00000 0.00000 1.92736 A33 1.89509 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A34 1.89202 -0.00000 0.00000 -0.00000 -0.00000 1.89202 A35 1.89028 -0.00000 0.00000 -0.00000 -0.00000 1.89028 A36 1.98681 -0.00000 0.00000 -0.00000 -0.00000 1.98681 A37 2.11149 -0.00000 0.00000 -0.00000 -0.00000 2.11149 A38 2.18487 0.00000 -0.00000 0.00000 0.00000 2.18487 A39 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A40 2.04515 -0.00000 0.00000 -0.00000 -0.00000 2.04515 A41 2.16052 -0.00000 -0.00000 0.00000 0.00000 2.16052 A42 2.13351 -0.00000 0.00000 -0.00000 -0.00000 2.13351 A43 2.05645 -0.00000 -0.00000 0.00000 0.00000 2.05646 A44 2.09321 0.00000 0.00000 -0.00000 -0.00000 2.09321 A45 2.00101 -0.00000 0.00000 -0.00000 -0.00000 2.00101 A46 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A47 2.20068 0.00000 -0.00000 0.00000 0.00000 2.20068 A48 2.04556 -0.00000 0.00000 -0.00000 -0.00000 2.04556 A49 2.11303 -0.00000 -0.00000 -0.00000 -0.00000 2.11303 A50 2.12459 0.00000 -0.00000 0.00000 0.00000 2.12460 A51 2.06657 0.00000 -0.00000 0.00000 0.00000 2.06657 A52 2.12233 0.00000 -0.00000 0.00000 0.00000 2.12233 A53 2.09429 -0.00000 0.00000 -0.00000 -0.00000 2.09429 A54 1.93161 -0.00000 -0.00000 -0.00000 -0.00000 1.93161 A55 2.13622 0.00000 0.00000 0.00000 0.00000 2.13622 A56 2.21531 -0.00000 0.00000 -0.00000 -0.00000 2.21531 A57 1.92810 -0.00000 -0.00000 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0.00000 0.00000 0.00116 D82 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D83 3.13645 0.00000 0.00000 0.00000 0.00000 3.13645 D84 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D85 0.00431 0.00000 0.00000 0.00000 0.00000 0.00431 D86 3.13337 0.00000 0.00000 0.00000 0.00000 3.13338 D87 -3.13349 0.00000 0.00000 -0.00000 -0.00000 -3.13350 D88 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D89 -3.14061 -0.00000 0.00000 -0.00001 -0.00000 -3.14061 D90 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D91 -0.00296 0.00000 0.00000 -0.00000 0.00000 -0.00296 D92 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D93 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D94 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.13757 0.00000 0.00000 -0.00000 0.00000 3.13757 D97 3.13972 -0.00000 -0.00000 -0.00000 -0.00000 3.13972 D98 -0.00061 -0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D99 -0.00184 0.00000 -0.00000 0.00000 0.00000 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-0.00000 0.00090 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D120 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D121 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D122 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.969308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758133 -1.461571 2.590171 2 9 0 -3.559836 -1.035915 1.723952 3 9 0 -6.950513 -0.992166 -1.512399 4 8 0 -0.808632 0.392162 -1.201017 5 7 0 -2.250400 1.997201 0.861949 6 7 0 1.599318 -1.025364 0.197306 7 7 0 -2.027200 2.788608 -0.222560 8 7 0 -3.931133 3.411759 0.844101 9 7 0 8.790178 0.597695 -1.731534 10 6 0 -1.522897 -0.147861 -0.109717 11 6 0 -0.843124 -1.503849 0.247722 12 6 0 -1.422175 0.829612 1.083813 13 6 0 -2.986265 -0.387593 -0.484558 14 6 0 -0.759082 -2.412542 -0.973898 15 6 0 0.515593 -1.312872 0.857066 16 6 0 -3.939062 -0.818646 0.438711 17 6 0 -3.441162 -0.170019 -1.786946 18 6 0 2.687836 -0.897253 1.032167 19 6 0 -5.272386 -1.028784 0.128417 20 6 0 -4.768621 -0.368619 -2.152253 21 6 0 -3.391817 2.374423 1.467357 22 6 0 2.414656 -1.097169 2.366577 23 6 0 -5.662833 -0.795932 -1.182420 24 6 0 3.995905 -0.576527 0.458342 25 6 0 -3.064332 3.616825 -0.177634 26 6 0 5.137615 -0.435957 1.264014 27 6 0 4.126762 -0.403037 -0.928641 28 6 0 6.368408 -0.134538 0.708860 29 6 0 5.353345 -0.101537 -1.495946 30 6 0 6.487444 0.035303 -0.680486 31 6 0 7.751737 0.344345 -1.257386 32 1 0 -1.483477 -1.972240 1.003905 33 1 0 -0.381278 1.148941 1.188613 34 1 0 -1.745994 0.371086 2.019025 35 1 0 -0.116236 -1.966707 -1.734226 36 1 0 -1.750244 -2.572465 -1.405975 37 1 0 -0.344150 -3.384499 -0.698233 38 1 0 -1.063830 1.329614 -1.269341 39 1 0 -2.719604 0.159426 -2.526931 40 1 0 -5.976172 -1.358882 0.882129 41 1 0 -5.110175 -0.197559 -3.166367 42 1 0 -3.773525 1.874746 2.347193 43 1 0 3.088282 -1.060575 3.210877 44 1 0 -3.186807 4.401172 -0.911339 45 1 0 5.065359 -0.563542 2.339674 46 1 0 3.246566 -0.509129 -1.553268 47 1 0 7.243608 -0.028672 1.341008 48 1 0 5.443814 0.029920 -2.569096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424520 0.000000 3 F 8.744979 4.687492 0.000000 4 O 4.501575 4.261921 6.303652 0.000000 5 N 4.899095 3.414304 6.055155 2.985075 0.000000 6 N 2.573649 5.380301 8.719164 3.124566 4.939431 7 N 5.808059 4.556848 6.340106 2.860986 1.360993 8 N 6.984793 4.549045 5.836464 4.801093 2.196851 9 N 9.350478 12.927951 15.822296 9.615656 11.427123 10 C 3.770720 2.880991 5.669161 1.411642 2.464688 11 C 2.837759 3.127098 6.376523 2.386398 3.822964 12 C 3.503195 2.908533 6.373517 2.405878 1.448601 13 C 4.962651 2.372093 4.139714 2.421449 2.835811 14 C 3.988593 4.125254 6.375051 2.814320 5.004018 15 C 1.756300 4.175801 7.839640 2.982686 4.313621 16 C 5.206321 1.357521 3.592461 3.735553 3.310545 17 C 6.201720 3.618048 3.614810 2.754918 3.623727 18 C 2.543537 6.287384 9.969032 4.344536 5.726519 19 C 6.527994 2.340643 2.347282 4.869455 4.339016 20 C 7.364112 4.114780 2.357727 4.143085 4.585188 21 C 5.761740 3.424103 5.733863 4.209801 1.345974 22 C 1.710804 6.009266 10.137252 5.033430 5.796705 23 C 7.476920 3.595440 1.343694 4.997518 4.860632 24 C 3.976325 7.674766 11.130169 5.174496 6.767814 25 C 6.932683 5.050698 6.174690 4.066196 2.089593 26 C 4.689396 8.730244 12.415341 6.489993 7.788754 27 C 4.984997 8.156015 11.108280 5.006460 7.045251 28 C 6.064283 10.020625 13.530084 7.445465 8.879843 29 C 6.297778 9.522899 12.336062 6.188754 8.232941 30 C 6.764823 10.386370 13.502832 7.323321 9.087248 31 C 8.183857 11.779015 14.765076 8.560688 10.356943 32 H 2.793177 2.388816 6.097608 3.302649 4.045342 33 H 3.174491 3.894024 7.418535 2.542769 2.078431 34 H 3.155233 2.314464 6.435560 3.353768 2.058519 35 H 4.440731 4.968275 6.906974 2.515549 5.196860 36 H 4.847187 3.928365 5.436127 3.117315 5.125961 37 H 3.965637 4.660844 7.073200 3.838190 5.918670 38 H 5.099617 4.559120 6.332675 0.973966 2.529035 39 H 6.395860 4.494980 4.500670 2.337526 3.883565 40 H 6.948296 2.579080 2.611051 5.840301 5.014487 41 H 8.317000 5.198232 2.598817 4.765883 5.405794 42 H 5.632581 2.984299 5.762716 4.855763 2.130928 43 H 2.444518 6.812417 11.094658 6.063101 6.585514 44 H 7.886373 6.053580 6.604153 4.670310 3.130572 45 H 4.406971 8.660037 12.625505 6.924856 7.890590 46 H 4.926208 7.572634 10.208595 4.169057 6.506274 47 H 6.758327 10.857053 14.510111 8.454440 9.719560 48 H 7.127284 10.031549 12.481210 6.410611 8.651196 6 7 8 9 10 6 N 0.000000 7 N 5.279611 0.000000 8 N 7.119852 2.269592 0.000000 9 N 7.619922 11.139693 13.280987 0.000000 10 C 3.257684 2.981594 4.402302 10.466406 0.000000 11 C 2.489381 4.477543 5.835638 10.056563 1.558383 12 C 3.654621 2.431117 3.608298 10.595854 1.545999 13 C 4.679665 3.328168 4.134392 11.883196 1.529518 14 C 2.976245 5.405977 6.876737 10.041111 2.541456 15 C 1.300925 4.945050 6.488118 8.878056 2.539165 16 C 5.547492 4.135792 4.249792 12.990364 2.566823 17 C 5.484096 3.633189 4.471199 12.255535 2.548201 18 C 1.377780 6.114857 7.900235 6.863781 4.426710 19 C 6.872051 5.022639 4.693569 14.277975 3.858938 20 C 6.819266 4.605126 4.895997 13.599699 3.841277 21 C 6.171143 2.211232 1.324906 12.719696 3.513110 22 C 2.318549 6.444608 7.932049 7.766232 4.747372 23 C 7.395615 5.195006 4.980988 14.530425 4.325478 24 C 2.452187 6.932932 8.882183 5.399945 5.564497 25 C 6.590913 1.328009 1.355484 12.331228 4.068599 26 C 3.742300 7.996392 9.860195 4.835593 6.806802 27 C 2.836022 6.968242 9.089828 4.836687 5.714403 28 C 4.878471 8.938599 10.893808 3.515204 7.933659 29 C 4.220578 8.027882 10.199049 3.515145 7.014733 30 C 5.078318 8.960444 11.057648 2.592984 8.032739 31 C 6.468732 10.132763 12.260291 1.169342 9.358325 32 H 3.324275 4.946264 5.916419 10.937786 2.137772 33 H 3.103715 2.718267 4.223803 9.640888 2.161169 34 H 4.057074 3.308805 3.924407 11.186106 2.202413 35 H 2.749558 5.343214 7.080192 9.268245 2.815302 36 H 4.022884 5.497115 6.755002 11.011648 2.758745 37 H 3.185056 6.416087 7.838008 10.018060 3.494513 38 H 3.845690 2.037767 4.125942 9.891957 1.933494 39 H 5.241973 3.564007 4.838319 11.545554 2.714674 40 H 7.613689 5.832357 5.190631 15.122979 4.720380 41 H 7.550951 5.204607 5.522787 13.996821 4.713188 42 H 6.473028 3.238584 2.155583 13.270776 3.897778 43 H 3.361527 7.264492 8.653068 7.725859 5.755203 44 H 7.320067 2.102253 2.148145 12.593147 4.909673 45 H 4.100787 8.252656 9.948700 5.638925 7.041124 46 H 2.458542 6.360696 8.522917 5.655836 4.996211 47 H 5.844609 9.814769 11.702919 3.496388 8.886530 48 H 4.852499 8.302568 10.534533 3.496003 7.390210 11 12 13 14 15 11 C 0.000000 12 C 2.545465 0.000000 13 C 2.524938 2.527401 0.000000 14 C 1.524841 3.896848 3.049625 0.000000 15 C 1.501294 2.897688 3.862526 2.487267 0.000000 16 C 3.176604 3.076952 1.395011 3.827302 4.501470 17 C 3.559322 3.649223 1.396597 3.589360 4.894161 18 C 3.667560 4.458354 5.895391 4.266338 2.218567 19 C 4.456263 4.380702 2.452186 4.847659 5.840577 20 C 4.739003 4.806931 2.440975 4.652155 6.153904 21 C 4.798368 2.532397 3.406344 5.983815 5.407074 22 C 3.907437 4.480986 6.148367 4.791825 2.435486 23 C 5.077012 5.075568 2.796027 5.167561 6.526843 24 C 4.931581 5.632409 7.048082 5.294541 3.579631 25 C 5.597857 3.472245 4.016923 6.503959 6.179675 26 C 6.159747 6.683187 8.310071 6.609552 4.722042 27 C 5.224499 6.029934 7.126893 5.283146 4.130024 28 C 7.354853 7.858967 9.433885 7.669556 5.972092 29 C 6.588102 7.309574 8.405583 6.555535 5.514331 30 C 7.547702 8.142835 9.485167 7.654422 6.312262 31 C 8.919239 9.480367 10.790630 8.950689 7.718747 32 H 1.096017 2.803662 2.642915 2.151817 2.110120 33 H 2.852345 1.093810 3.456356 4.183700 2.640989 34 H 2.732777 1.090746 2.895133 4.204779 3.049695 35 H 2.161186 4.179261 3.506043 1.090926 2.746180 36 H 2.167837 4.228569 2.674027 1.093009 3.441212 37 H 2.163481 4.700698 4.000984 1.092182 2.729423 38 H 3.221600 2.432231 2.694520 3.766150 3.741512 39 H 3.739835 3.894862 2.131109 3.587559 4.907708 40 H 5.174134 5.056587 3.427941 5.636759 6.491976 41 H 5.618729 5.720180 3.426252 5.352110 7.005797 42 H 4.940641 2.866580 3.709012 6.204623 5.547785 43 H 4.942948 5.333051 7.142078 5.843147 3.496114 44 H 6.457983 4.455401 4.811926 7.233564 7.034580 45 H 6.338029 6.753233 8.534395 6.951451 4.843552 46 H 4.578056 5.526623 6.324958 4.472568 3.730137 47 H 8.292567 8.711980 10.397683 8.665141 6.866554 48 H 7.057797 7.818251 8.694012 6.854647 6.150532 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653882 6.785343 0.000000 19 C 1.384989 2.785584 8.012441 0.000000 20 C 2.757497 1.391057 8.125192 2.427150 0.000000 21 C 3.399012 4.131235 6.917762 4.112313 4.745676 22 C 6.645598 7.238920 1.376678 8.006538 8.517633 23 C 2.366425 2.386010 8.639927 1.387431 1.386646 24 C 7.938685 7.779237 1.463962 9.285183 9.147423 25 C 4.562723 4.131837 7.411340 5.152753 4.763138 26 C 9.122152 9.109033 2.503590 10.488525 10.478976 27 C 8.191454 7.620004 2.481840 9.479079 8.979212 28 C 10.333679 10.122152 3.772648 11.689512 11.501051 29 C 9.518717 8.799586 3.758917 10.789092 10.146737 30 C 10.521116 9.992178 4.270816 11.835549 11.359061 31 C 11.870303 11.217218 5.694446 13.169424 12.572529 32 H 2.771304 3.856084 4.307696 4.001553 4.829608 33 H 4.134197 4.467269 3.691997 5.457971 5.719541 34 H 2.953371 4.201405 4.716082 4.239042 5.204132 35 H 4.544635 3.779683 4.081603 5.561927 4.936934 36 H 3.357033 2.962446 5.333613 4.140386 3.811098 37 H 4.560662 4.594525 4.286446 5.524514 5.548482 38 H 3.974849 2.858062 4.932634 5.022720 4.170012 39 H 3.352423 1.084785 6.559280 3.870326 2.148880 40 H 2.153669 3.868285 8.677594 1.082755 3.412664 41 H 3.841073 2.165448 8.884044 3.401889 1.083673 42 H 3.305157 4.624136 7.152793 3.949688 5.125224 43 H 7.558241 8.270729 2.221218 8.910856 9.537971 44 H 5.443806 4.661241 8.146285 5.908905 5.176186 45 H 9.206429 9.462808 2.733780 10.581828 10.813074 46 H 7.463044 6.700395 2.673442 8.698888 8.038765 47 H 11.246791 11.134109 4.648104 12.614306 12.514475 48 H 9.889658 8.921576 4.628624 11.101098 10.228705 21 22 23 24 25 21 C 0.000000 22 C 6.824637 0.000000 23 C 4.714869 8.827908 0.000000 24 C 8.019018 2.532346 9.799565 0.000000 25 C 2.087296 7.662510 5.218643 8.236238 0.000000 26 C 8.982805 3.011205 11.079906 1.404410 9.261497 27 C 8.365651 3.777776 9.800763 1.403904 8.272554 28 C 10.106047 4.393955 12.196932 2.426290 10.189955 29 C 9.559780 4.954418 11.042494 2.426417 9.296314 30 C 10.377115 5.211017 12.189017 2.806962 10.213550 31 C 11.650074 6.610258 13.463155 4.230603 11.351755 32 H 4.769699 4.221144 4.861146 5.680606 5.927292 33 H 3.262338 3.774898 6.107304 4.761330 3.893053 34 H 2.650741 4.425785 5.191610 6.025206 4.134991 35 H 6.310703 4.896743 5.695608 4.863092 6.503083 36 H 5.951680 5.809908 4.302836 6.362207 6.445383 37 H 6.866093 4.715501 5.934940 5.297023 7.529207 38 H 3.741746 5.586505 5.067182 5.676194 3.228803 39 H 4.616538 7.203199 3.373873 7.385902 4.194240 40 H 4.578095 8.525143 2.162743 10.011693 5.861704 41 H 5.571287 9.383275 2.144650 9.808304 5.259993 42 H 1.081429 6.864855 4.812502 8.363046 3.148420 43 H 7.538617 1.080720 9.795566 2.938458 8.438883 44 H 3.131762 8.506049 5.763166 8.845613 1.080982 45 H 8.995354 2.704017 11.293948 2.164095 9.481782 46 H 7.842651 4.050068 8.921725 2.147703 7.664418 47 H 10.904269 5.050966 13.173177 3.409812 11.038549 48 H 9.992898 5.899746 11.223302 3.410220 9.538005 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.383438 2.788992 0.000000 29 C 2.788504 1.384645 2.427470 0.000000 30 C 2.413546 2.413823 1.404742 1.403524 0.000000 31 C 3.714830 3.715790 2.451337 2.451123 1.423642 32 H 6.801961 6.137745 8.069467 7.516044 8.390649 33 H 5.742453 5.216687 6.887361 6.454181 7.205072 34 H 6.971760 6.616440 8.235030 7.935932 8.671195 35 H 6.239839 4.593154 7.167714 5.783766 6.980473 36 H 7.690001 6.282792 8.736620 7.521606 8.671003 37 H 6.526413 5.378779 7.589505 6.623869 7.639767 38 H 6.927702 5.482737 7.829124 6.578729 7.683992 39 H 8.744234 7.052916 9.651359 8.142698 9.391193 40 H 11.158579 10.308337 12.406357 11.644488 12.638324 41 H 11.167019 9.506348 12.115248 10.596451 11.863330 42 H 9.269360 8.850645 10.468054 10.098275 10.855316 43 H 2.894856 4.318149 4.228104 5.310786 5.281852 44 H 9.870460 8.750373 10.700460 9.672143 10.616273 45 H 1.085607 3.404205 2.131088 3.874063 3.391505 46 H 3.393891 1.084509 3.873428 2.146611 3.400213 47 H 2.146396 3.873782 1.084801 3.409796 2.159240 48 H 3.873440 2.147829 3.409827 1.084951 2.157787 31 32 33 34 35 31 C 0.000000 32 H 9.786173 0.000000 33 H 8.530898 3.315227 0.000000 34 H 10.047014 2.567209 1.776821 0.000000 35 H 8.214216 3.060513 4.280245 4.712567 0.000000 36 H 9.940699 2.497790 4.738651 4.516097 1.773323 37 H 8.930863 2.487934 4.910565 4.842838 1.770695 38 H 8.870464 4.030631 2.557353 3.492488 3.461183 39 H 10.549641 4.305673 4.500242 4.653862 3.453455 40 H 13.997642 4.536005 6.138888 4.709535 6.446209 41 H 13.014095 5.804619 6.568210 6.207202 5.488200 42 H 12.172378 4.674189 3.657382 2.545499 6.692571 43 H 6.609614 5.157794 4.583597 5.180772 5.961884 44 H 11.671733 6.869489 4.780983 5.186961 7.117263 45 H 4.580363 6.830516 5.824379 6.882650 6.739025 46 H 4.594838 5.572533 4.840284 6.201751 3.669566 47 H 2.673760 8.947240 7.716792 9.023994 8.208553 48 H 2.673193 8.047505 7.021700 8.535842 5.966379 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964347 4.802808 0.000000 39 H 3.107962 4.641802 2.385887 0.000000 40 H 4.956477 6.190342 5.998994 4.952998 0.000000 41 H 4.475298 6.242056 4.722697 2.500229 4.299876 42 H 6.160975 6.978172 4.551805 5.273534 4.177848 43 H 6.856564 5.697663 6.559375 8.254840 9.363567 44 H 7.137225 8.291127 3.750955 4.562984 6.646450 45 H 8.032316 6.815384 7.360434 9.209352 11.165679 46 H 5.408064 4.678897 4.694795 6.081954 9.576645 47 H 9.741980 8.543661 8.813194 10.689337 13.294458 48 H 7.738199 6.975594 6.762248 8.164553 12.010653 41 42 43 44 45 41 H 0.000000 42 H 6.039902 0.000000 43 H 10.422511 7.513085 0.000000 44 H 5.471089 4.164744 9.284400 0.000000 45 H 11.575488 9.169033 2.216951 10.164434 0.000000 46 H 8.516706 8.377239 4.798565 8.118585 4.297204 47 H 13.151460 11.225534 4.672041 11.553794 2.455237 48 H 10.573323 10.608139 6.336072 9.815479 4.958977 46 47 48 46 H 0.000000 47 H 4.958227 0.000000 48 H 2.479996 4.304836 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935918 0.0606237 0.0594476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3339824336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000001 0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 386. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2632 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 386. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1352 250. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 4 cycles NFock= 4 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 -0.000000606 -0.000004787 -0.000001649 2 9 -0.000000303 -0.000003407 -0.000002358 3 9 0.000000133 0.000002190 -0.000003147 4 8 0.000000166 0.000002687 0.000000542 5 7 -0.000001323 -0.000001771 0.000003202 6 7 -0.000000603 -0.000001217 -0.000000164 7 7 -0.000000170 0.000000505 0.000003760 8 7 -0.000000156 -0.000002179 0.000005344 9 7 -0.000000238 0.000003149 0.000003373 10 6 -0.000000005 0.000000404 -0.000000003 11 6 0.000000603 -0.000000568 -0.000002416 12 6 0.000000242 -0.000002014 0.000000573 13 6 -0.000000405 0.000000898 -0.000001260 14 6 0.000000260 0.000001478 -0.000004368 15 6 0.000000128 -0.000000542 -0.000003117 16 6 0.000000368 -0.000000764 -0.000001944 17 6 0.000000420 0.000002879 -0.000000647 18 6 -0.000000009 -0.000001378 -0.000000574 19 6 -0.000000412 -0.000000445 -0.000003180 20 6 0.000000461 0.000003263 -0.000001513 21 6 0.000000127 -0.000002578 0.000003802 22 6 -0.000000553 -0.000003770 -0.000001156 23 6 0.000000645 0.000001725 -0.000002425 24 6 -0.000000056 -0.000000661 0.000000098 25 6 0.000000511 0.000000008 0.000005287 26 6 -0.000000158 -0.000001843 0.000000255 27 6 0.000000157 0.000001705 0.000000188 28 6 -0.000000812 -0.000001073 0.000001402 29 6 0.000000284 0.000002707 0.000001989 30 6 0.000000101 0.000001425 0.000001459 31 6 0.000001269 0.000002858 0.000002384 32 1 -0.000000427 -0.000002134 -0.000003273 33 1 -0.000000417 -0.000001923 0.000002257 34 1 -0.000000685 -0.000003806 0.000000399 35 1 0.000000396 0.000002940 -0.000003014 36 1 0.000000474 0.000002217 -0.000004506 37 1 0.000000380 0.000001113 -0.000005734 38 1 0.000000299 0.000002048 0.000002214 39 1 0.000000675 0.000004088 -0.000000019 40 1 -0.000000009 -0.000001867 -0.000003349 41 1 0.000000666 0.000005103 -0.000001276 42 1 -0.000000981 -0.000004440 0.000002581 43 1 -0.000000517 -0.000005314 -0.000000997 44 1 -0.000000134 0.000001435 0.000006976 45 1 -0.000000582 -0.000003818 0.000000652 46 1 0.000000335 0.000002785 0.000000135 47 1 -0.000000151 -0.000001936 0.000001880 48 1 0.000000613 0.000004626 0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006976 RMS 0.000002205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001109 RMS 0.000000208 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 DE= -8.87D-11 DEPred=-8.97D-11 R= 9.89D-01 Trust test= 9.89D-01 RLast= 1.42D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 ITU= 0 0 Eigenvalues --- 0.00115 0.00248 0.00292 0.00489 0.00553 Eigenvalues --- 0.00766 0.00989 0.01320 0.01484 0.01523 Eigenvalues --- 0.01631 0.01802 0.01849 0.02030 0.02042 Eigenvalues --- 0.02112 0.02120 0.02128 0.02151 0.02171 Eigenvalues --- 0.02172 0.02195 0.02208 0.02212 0.02234 Eigenvalues --- 0.02238 0.02257 0.02261 0.02273 0.02310 Eigenvalues --- 0.02465 0.02511 0.02534 0.02971 0.03890 Eigenvalues --- 0.04028 0.04859 0.05043 0.05424 0.05584 Eigenvalues --- 0.05636 0.05681 0.05900 0.06061 0.06583 Eigenvalues --- 0.07901 0.07967 0.08280 0.09334 0.12515 Eigenvalues --- 0.14969 0.15685 0.15949 0.15998 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16023 Eigenvalues --- 0.16032 0.16083 0.16167 0.16299 0.17017 Eigenvalues --- 0.17635 0.19394 0.19818 0.20524 0.22033 Eigenvalues --- 0.22576 0.22963 0.23378 0.23817 0.23995 Eigenvalues --- 0.24161 0.24246 0.24847 0.24942 0.24975 Eigenvalues --- 0.25038 0.25312 0.25707 0.26019 0.27082 Eigenvalues --- 0.27785 0.28316 0.29751 0.31329 0.31526 Eigenvalues --- 0.32164 0.33203 0.33776 0.34222 0.34394 Eigenvalues --- 0.34492 0.34544 0.34610 0.34879 0.35298 Eigenvalues --- 0.35374 0.35421 0.35464 0.35539 0.35627 Eigenvalues --- 0.35680 0.35819 0.35917 0.36138 0.36571 Eigenvalues --- 0.37162 0.41454 0.41494 0.41923 0.42258 Eigenvalues --- 0.43268 0.43504 0.45035 0.45226 0.46066 Eigenvalues --- 0.46673 0.46725 0.47027 0.47313 0.47455 Eigenvalues --- 0.47917 0.48644 0.49165 0.50853 0.51468 Eigenvalues --- 0.52180 0.53213 0.54616 0.55476 0.59359 Eigenvalues --- 0.61754 0.65187 1.22460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.56454743D-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= 1.15203608D-03 Quartic linear search produced a step of 0.00146. Iteration 1 RMS(Cart)= 0.00001757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 0.00000 0.00000 0.00000 0.00000 3.31893 R2 3.23295 0.00000 -0.00000 0.00000 0.00000 3.23295 R3 2.56534 0.00000 -0.00000 0.00000 0.00000 2.56534 R4 2.53921 0.00000 0.00000 0.00000 0.00000 2.53921 R5 2.66762 0.00000 0.00000 0.00000 0.00000 2.66762 R6 1.84053 -0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57190 0.00000 -0.00000 0.00000 0.00000 2.57190 R8 2.73746 -0.00000 0.00000 0.00000 0.00000 2.73746 R9 2.54352 -0.00000 -0.00000 -0.00000 -0.00000 2.54352 R10 2.45839 -0.00000 -0.00000 -0.00000 -0.00000 2.45839 R11 2.60363 -0.00000 0.00000 -0.00000 -0.00000 2.60363 R12 2.50957 -0.00000 -0.00000 -0.00000 -0.00000 2.50957 R13 2.50371 -0.00000 0.00000 -0.00000 -0.00000 2.50371 R14 2.56149 0.00000 0.00000 0.00000 0.00000 2.56150 R15 2.20974 -0.00000 -0.00000 -0.00000 -0.00000 2.20974 R16 2.94492 0.00000 0.00000 0.00000 0.00000 2.94492 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89037 0.00000 -0.00000 -0.00000 -0.00000 2.89037 R19 2.88153 0.00000 -0.00000 0.00000 0.00000 2.88153 R20 2.83703 -0.00000 -0.00000 -0.00000 -0.00000 2.83703 R21 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 R22 2.06700 -0.00000 -0.00000 -0.00000 -0.00000 2.06700 R23 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R24 2.63619 -0.00000 -0.00000 -0.00000 -0.00000 2.63619 R25 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 R29 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R30 2.62872 0.00000 -0.00000 0.00000 0.00000 2.62872 R31 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R32 2.60155 -0.00000 0.00000 -0.00000 -0.00000 2.60154 R33 2.76649 -0.00000 -0.00000 -0.00000 -0.00000 2.76649 R34 2.62186 -0.00000 -0.00000 -0.00000 -0.00000 2.62186 R35 2.04611 0.00000 -0.00000 0.00000 0.00000 2.04611 R36 2.62038 -0.00000 0.00000 0.00000 0.00000 2.62038 R37 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R38 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R41 2.65299 -0.00000 -0.00000 -0.00000 -0.00000 2.65299 R42 2.04276 0.00000 0.00000 0.00000 0.00000 2.04276 R43 2.61432 -0.00000 0.00000 -0.00000 -0.00000 2.61432 R44 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R45 2.61660 -0.00000 0.00000 0.00000 0.00000 2.61660 R46 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 R47 2.65458 0.00000 -0.00000 -0.00000 -0.00000 2.65458 R48 2.04998 0.00000 -0.00000 0.00000 0.00000 2.04998 R49 2.65228 -0.00000 -0.00000 -0.00000 -0.00000 2.65228 R50 2.05026 0.00000 -0.00000 0.00000 0.00000 2.05026 R51 2.69029 0.00000 0.00000 0.00000 0.00000 2.69029 A1 1.55751 -0.00000 -0.00000 -0.00000 -0.00000 1.55751 A2 1.86488 0.00000 -0.00000 -0.00000 -0.00000 1.86488 A3 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A4 1.91190 0.00000 -0.00000 0.00000 0.00000 1.91190 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95130 0.00000 0.00000 0.00000 0.00000 1.95131 A7 1.77993 -0.00000 0.00000 -0.00000 -0.00000 1.77993 A8 1.78517 0.00000 0.00000 0.00000 0.00000 1.78517 A9 1.86447 0.00000 -0.00000 0.00000 0.00000 1.86447 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93328 0.00000 -0.00000 0.00000 0.00000 1.93328 A12 1.92267 0.00000 -0.00000 0.00000 0.00000 1.92267 A13 1.91470 -0.00000 -0.00000 0.00000 0.00000 1.91470 A14 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A15 1.93780 0.00000 -0.00000 -0.00000 -0.00000 1.93780 A16 1.95755 -0.00000 -0.00000 0.00000 0.00000 1.95755 A17 1.84964 0.00000 0.00000 0.00000 0.00000 1.84964 A18 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A19 1.90738 -0.00000 -0.00000 -0.00000 -0.00000 1.90738 A20 1.87874 -0.00000 0.00000 0.00000 0.00000 1.87874 A21 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A22 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A23 1.87592 0.00000 -0.00000 -0.00000 -0.00000 1.87592 A24 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A25 1.95713 0.00000 -0.00000 -0.00000 -0.00000 1.95713 A26 1.89979 -0.00000 -0.00000 0.00000 0.00000 1.89979 A27 2.14088 -0.00000 0.00000 -0.00000 -0.00000 2.14087 A28 2.11268 0.00000 -0.00000 0.00000 0.00000 2.11268 A29 2.02959 0.00000 -0.00000 0.00000 0.00000 2.02959 A30 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A31 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A32 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A33 1.89509 0.00000 -0.00000 0.00000 0.00000 1.89509 A34 1.89202 -0.00000 -0.00000 -0.00000 -0.00000 1.89202 A35 1.89028 -0.00000 -0.00000 -0.00000 -0.00000 1.89028 A36 1.98681 -0.00000 -0.00000 -0.00000 -0.00000 1.98681 A37 2.11149 0.00000 -0.00000 0.00000 0.00000 2.11149 A38 2.18487 0.00000 0.00000 0.00000 0.00000 2.18487 A39 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A40 2.04515 0.00000 -0.00000 0.00000 0.00000 2.04515 A41 2.16052 -0.00000 0.00000 -0.00000 -0.00000 2.16052 A42 2.13351 0.00000 -0.00000 -0.00000 -0.00000 2.13351 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09321 0.00000 -0.00000 0.00000 0.00000 2.09321 A45 2.00101 -0.00000 -0.00000 -0.00000 -0.00000 2.00101 A46 2.08149 -0.00000 -0.00000 -0.00000 -0.00000 2.08149 A47 2.20068 0.00000 0.00000 0.00000 0.00000 2.20068 A48 2.04556 0.00000 -0.00000 -0.00000 -0.00000 2.04556 A49 2.11303 -0.00000 -0.00000 -0.00000 -0.00000 2.11303 A50 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A51 2.06657 -0.00000 0.00000 -0.00000 -0.00000 2.06657 A52 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A53 2.09429 -0.00000 -0.00000 -0.00000 -0.00000 2.09429 A54 1.93161 -0.00000 -0.00000 -0.00000 -0.00000 1.93161 A55 2.13622 0.00000 0.00000 0.00000 0.00000 2.13622 A56 2.21531 0.00000 -0.00000 -0.00000 -0.00000 2.21531 A57 1.92810 -0.00000 0.00000 0.00000 0.00000 1.92810 A58 2.10441 0.00000 -0.00000 0.00000 0.00000 2.10441 A59 2.25061 -0.00000 0.00000 -0.00000 -0.00000 2.25061 A60 2.06826 0.00000 0.00000 0.00000 0.00000 2.06826 A61 2.08431 0.00000 -0.00000 -0.00000 -0.00000 2.08431 A62 2.13062 -0.00000 0.00000 0.00000 0.00000 2.13062 A63 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A64 2.09163 0.00000 0.00000 0.00000 0.00000 2.09163 A65 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 A66 2.01591 -0.00000 -0.00000 0.00000 0.00000 2.01591 A67 2.11535 0.00000 0.00000 0.00000 0.00000 2.11535 A68 2.15189 -0.00000 0.00000 -0.00000 -0.00000 2.15189 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09734 -0.00000 -0.00000 -0.00000 -0.00000 2.09734 A71 2.07422 0.00000 -0.00000 0.00000 0.00000 2.07422 A72 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A73 2.07290 0.00000 -0.00000 0.00000 0.00000 2.07290 A74 2.09935 0.00000 -0.00000 0.00000 0.00000 2.09935 A75 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A76 2.10039 -0.00000 -0.00000 -0.00000 -0.00000 2.10039 A77 2.08999 -0.00000 -0.00000 -0.00000 -0.00000 2.08999 A78 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A79 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A80 2.08920 -0.00000 -0.00000 -0.00000 -0.00000 2.08920 A81 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A84 3.14182 0.00000 -0.00000 0.00000 0.00000 3.14183 A85 3.14213 0.00000 -0.00000 0.00000 0.00000 3.14213 D1 0.00789 0.00000 -0.00000 0.00001 0.00001 0.00790 D2 -3.12858 0.00000 0.00000 0.00000 0.00000 -3.12858 D3 -0.00653 -0.00000 0.00000 -0.00001 -0.00001 -0.00653 D4 -3.13680 -0.00000 0.00000 -0.00000 -0.00000 -3.13681 D5 -2.87604 0.00000 -0.00000 0.00000 0.00000 -2.87604 D6 -0.80096 0.00000 -0.00000 0.00000 0.00000 -0.80096 D7 1.32263 -0.00000 -0.00000 -0.00000 -0.00000 1.32263 D8 3.00389 0.00000 0.00000 0.00000 0.00000 3.00389 D9 0.01627 0.00000 -0.00000 0.00000 0.00000 0.01627 D10 -1.03713 -0.00000 0.00000 0.00001 0.00001 -1.03712 D11 1.04767 0.00000 0.00000 0.00001 0.00001 1.04768 D12 3.10283 0.00000 0.00000 0.00001 0.00001 3.10284 D13 1.91486 -0.00000 0.00000 0.00001 0.00001 1.91487 D14 -2.28353 0.00000 0.00000 0.00001 0.00001 -2.28352 D15 -0.22837 0.00000 0.00000 0.00001 0.00001 -0.22836 D16 -0.02309 -0.00000 -0.00000 0.00000 0.00000 -0.02309 D17 3.12814 -0.00000 0.00000 -0.00000 -0.00000 3.12814 D18 -2.99025 0.00000 -0.00000 0.00000 0.00000 -2.99025 D19 0.16098 -0.00000 -0.00000 -0.00001 -0.00001 0.16098 D20 -0.00684 -0.00000 0.00000 -0.00001 -0.00001 -0.00684 D21 3.12938 -0.00000 0.00000 -0.00000 -0.00000 3.12938 D22 0.00165 0.00000 -0.00000 0.00000 0.00000 0.00165 D23 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D24 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D25 3.12805 0.00000 -0.00000 0.00000 0.00000 3.12805 D26 0.01852 -0.00000 0.00000 -0.00001 -0.00001 0.01851 D27 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D28 -0.00832 0.00000 -0.00000 0.00001 0.00001 -0.00832 D29 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D30 -0.94528 -0.00000 -0.00000 -0.00000 -0.00000 -0.94528 D31 1.22316 -0.00000 -0.00000 -0.00000 -0.00000 1.22316 D32 -3.01458 -0.00000 -0.00000 -0.00000 -0.00000 -3.01458 D33 -3.00466 -0.00000 -0.00000 -0.00000 -0.00000 -3.00466 D34 -0.83622 0.00000 -0.00000 -0.00000 -0.00000 -0.83622 D35 1.20923 0.00000 -0.00000 -0.00000 -0.00000 1.20923 D36 1.15121 0.00000 -0.00000 0.00000 0.00000 1.15121 D37 -2.96354 0.00000 -0.00000 0.00000 0.00000 -2.96353 D38 -0.91809 0.00000 -0.00000 0.00000 0.00000 -0.91809 D39 1.28281 -0.00000 0.00000 -0.00000 -0.00000 1.28281 D40 -0.80383 -0.00000 -0.00000 -0.00000 -0.00000 -0.80383 D41 -2.90504 -0.00000 0.00000 -0.00000 -0.00000 -2.90504 D42 -2.96217 0.00000 0.00000 0.00000 0.00000 -2.96217 D43 1.23438 0.00000 -0.00000 0.00000 0.00000 1.23438 D44 -0.86683 0.00000 -0.00000 -0.00000 -0.00000 -0.86683 D45 -0.84337 0.00000 0.00000 0.00000 0.00000 -0.84337 D46 -2.93001 0.00000 -0.00000 -0.00000 -0.00000 -2.93001 D47 1.25197 -0.00000 -0.00000 -0.00000 -0.00000 1.25196 D48 -3.05296 0.00000 0.00000 -0.00000 -0.00000 -3.05296 D49 0.07849 0.00000 0.00000 -0.00000 -0.00000 0.07848 D50 1.17617 -0.00000 0.00000 -0.00001 -0.00001 1.17617 D51 -1.97557 -0.00000 0.00000 -0.00001 -0.00001 -1.97557 D52 -0.94733 -0.00000 0.00000 -0.00001 -0.00001 -0.94734 D53 2.18412 -0.00000 0.00000 -0.00001 -0.00001 2.18411 D54 1.11787 -0.00000 -0.00000 -0.00001 -0.00001 1.11786 D55 -0.98051 -0.00000 -0.00000 -0.00001 -0.00001 -0.98052 D56 -3.07410 -0.00000 -0.00000 -0.00001 -0.00001 -3.07411 D57 -1.06640 -0.00000 -0.00000 -0.00001 -0.00001 -1.06641 D58 3.11840 -0.00000 -0.00000 -0.00001 -0.00001 3.11840 D59 1.02481 -0.00000 -0.00000 -0.00001 -0.00001 1.02480 D60 -3.13120 -0.00000 -0.00000 -0.00001 -0.00001 -3.13121 D61 1.05361 -0.00000 -0.00000 -0.00001 -0.00001 1.05360 D62 -1.03998 -0.00000 -0.00000 -0.00001 -0.00001 -1.03999 D63 1.78154 -0.00000 -0.00000 -0.00001 -0.00001 1.78152 D64 -1.35432 -0.00000 -0.00000 -0.00002 -0.00002 -1.35434 D65 -2.32862 -0.00000 -0.00000 -0.00001 -0.00001 -2.32863 D66 0.81871 -0.00000 -0.00000 -0.00002 -0.00002 0.81869 D67 -0.24643 -0.00000 -0.00000 -0.00001 -0.00001 -0.24644 D68 2.90090 -0.00000 -0.00000 -0.00002 -0.00002 2.90088 D69 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D70 3.12866 -0.00000 0.00000 -0.00000 -0.00000 3.12866 D71 -3.13153 -0.00000 -0.00000 -0.00000 -0.00000 -3.13153 D72 -0.00323 -0.00000 -0.00000 -0.00000 -0.00000 -0.00323 D73 -3.13140 0.00000 -0.00000 0.00000 0.00000 -3.13140 D74 0.01637 0.00000 -0.00000 0.00000 0.00000 0.01637 D75 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D76 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D77 3.13229 0.00000 0.00000 0.00000 0.00000 3.13229 D78 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D79 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D80 -3.13555 -0.00000 0.00000 -0.00000 -0.00000 -3.13555 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D83 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D84 -0.00518 -0.00000 -0.00000 -0.00000 -0.00000 -0.00518 D85 0.00431 0.00000 0.00000 0.00001 0.00001 0.00432 D86 3.13338 -0.00000 0.00000 0.00000 0.00000 3.13338 D87 -3.13350 0.00000 -0.00000 0.00001 0.00001 -3.13349 D88 -0.00443 0.00000 -0.00000 0.00000 0.00000 -0.00443 D89 -3.14061 0.00000 -0.00000 0.00001 0.00001 -3.14060 D90 0.00064 0.00000 -0.00000 0.00001 0.00001 0.00065 D91 -0.00296 -0.00000 0.00000 0.00001 0.00001 -0.00295 D92 3.13829 -0.00000 0.00000 0.00001 0.00001 3.13830 D93 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D94 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D97 3.13972 -0.00000 -0.00000 -0.00000 -0.00000 3.13972 D98 -0.00061 -0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D101 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D102 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D103 -0.00130 0.00000 -0.00000 0.00000 0.00000 -0.00130 D104 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D105 -3.13966 0.00000 -0.00000 -0.00000 -0.00000 -3.13966 D106 0.00228 0.00000 -0.00000 -0.00000 -0.00000 0.00228 D107 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D108 -3.13964 0.00000 0.00000 -0.00000 -0.00000 -3.13964 D109 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D110 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D111 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D112 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D113 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D114 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D115 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D116 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D117 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D118 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D121 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D122 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D123 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.450192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758133 -1.461543 2.590172 2 9 0 -3.559826 -1.035939 1.723946 3 9 0 -6.950512 -0.992173 -1.512397 4 8 0 -0.808635 0.392182 -1.201014 5 7 0 -2.250418 1.997199 0.861951 6 7 0 1.599326 -1.025363 0.197305 7 7 0 -2.027223 2.788605 -0.222560 8 7 0 -3.931159 3.411746 0.844104 9 7 0 8.790193 0.597654 -1.731539 10 6 0 -1.522898 -0.147852 -0.109717 11 6 0 -0.843118 -1.503839 0.247718 12 6 0 -1.422184 0.829616 1.083816 13 6 0 -2.986265 -0.387589 -0.484559 14 6 0 -0.759071 -2.412526 -0.973906 15 6 0 0.515597 -1.312858 0.857064 16 6 0 -3.939057 -0.818656 0.438709 17 6 0 -3.441165 -0.170005 -1.786943 18 6 0 2.687841 -0.897243 1.032168 19 6 0 -5.272381 -1.028799 0.128416 20 6 0 -4.768624 -0.368609 -2.152250 21 6 0 -3.391834 2.374415 1.467362 22 6 0 2.414655 -1.097139 2.366580 23 6 0 -5.662832 -0.795936 -1.182419 24 6 0 3.995912 -0.576528 0.458342 25 6 0 -3.064359 3.616817 -0.177632 26 6 0 5.137622 -0.435958 1.264014 27 6 0 4.126772 -0.403048 -0.928642 28 6 0 6.368417 -0.134550 0.708860 29 6 0 5.353357 -0.101559 -1.495947 30 6 0 6.487456 0.035281 -0.680487 31 6 0 7.751752 0.344314 -1.257388 32 1 0 -1.483470 -1.972237 1.003898 33 1 0 -0.381290 1.148953 1.188621 34 1 0 -1.746006 0.371084 2.019024 35 1 0 -0.116234 -1.966681 -1.734235 36 1 0 -1.750234 -2.572459 -1.405978 37 1 0 -0.344127 -3.384480 -0.698247 38 1 0 -1.063839 1.329632 -1.269332 39 1 0 -2.719610 0.159450 -2.526927 40 1 0 -5.976162 -1.358909 0.882126 41 1 0 -5.110182 -0.197542 -3.166361 42 1 0 -3.773540 1.874736 2.347198 43 1 0 3.088279 -1.060534 3.210882 44 1 0 -3.186842 4.401161 -0.911338 45 1 0 5.065363 -0.563537 2.339675 46 1 0 3.246576 -0.509141 -1.553269 47 1 0 7.243616 -0.028685 1.341009 48 1 0 5.443828 0.029890 -2.569098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424506 0.000000 3 F 8.744975 4.687492 0.000000 4 O 4.501571 4.261921 6.303654 0.000000 5 N 4.899084 3.414310 6.055143 2.985070 0.000000 6 N 2.573649 5.380297 8.719169 3.124580 4.939450 7 N 5.808049 4.556851 6.340089 2.860974 1.360993 8 N 6.984780 4.549056 5.836445 4.801086 2.196850 9 N 9.350479 12.927953 15.822306 9.615673 11.427161 10 C 3.770714 2.880989 5.669161 1.411643 2.464684 11 C 2.837761 3.127088 6.376525 2.386400 3.822963 12 C 3.503185 2.908535 6.373511 2.405875 1.448601 13 C 4.962646 2.372093 4.139714 2.421450 2.835802 14 C 3.988600 4.125242 6.375054 2.814324 5.004014 15 C 1.756301 4.175792 7.839641 2.982689 4.313622 16 C 5.206313 1.357521 3.592462 3.735554 3.310540 17 C 6.201718 3.618047 3.614810 2.754920 3.623712 18 C 2.543537 6.287379 9.969036 4.344543 5.726532 19 C 6.527987 2.340644 2.347282 4.869456 4.339009 20 C 7.364109 4.114780 2.357727 4.143087 4.585173 21 C 5.761728 3.424117 5.733853 4.209798 1.345974 22 C 1.710804 6.009256 10.137250 5.033428 5.796702 23 C 7.476915 3.595440 1.343694 4.997519 4.860619 24 C 3.976325 7.674763 11.130174 5.174508 6.767836 25 C 6.932671 5.050706 6.174672 4.066187 2.089592 26 C 4.689396 8.730241 12.415346 6.490003 7.788777 27 C 4.984997 8.156014 11.108288 5.006478 7.045280 28 C 6.064283 10.020624 13.530091 7.445477 8.879871 29 C 6.297778 9.522899 12.336072 6.188773 8.232974 30 C 6.764824 10.386371 13.502842 7.323337 9.087281 31 C 8.183858 11.779017 14.765087 8.560706 10.356979 32 H 2.793180 2.388803 6.097608 3.302652 4.045340 33 H 3.174479 3.894023 7.418531 2.542770 2.078431 34 H 3.155225 2.314461 6.435549 3.353766 2.058519 35 H 4.440741 4.968262 6.906970 2.515547 5.196852 36 H 4.847190 3.928351 5.436131 3.117325 5.125959 37 H 3.965648 4.660836 7.073210 3.838192 5.918668 38 H 5.099609 4.559122 6.332675 0.973966 2.529027 39 H 6.395859 4.494979 4.500671 2.337528 3.883549 40 H 6.948286 2.579079 2.611053 5.840302 5.014482 41 H 8.317000 5.198232 2.598817 4.765886 5.405777 42 H 5.632571 2.984317 5.762708 4.855763 2.130929 43 H 2.444519 6.812407 11.094655 6.063097 6.585507 44 H 7.886362 6.053586 6.604130 4.670300 3.130571 45 H 4.406971 8.660033 12.625508 6.924863 7.890608 46 H 4.926207 7.572632 10.208604 4.169076 6.506302 47 H 6.758327 10.857052 14.510118 8.454452 9.719588 48 H 7.127284 10.031551 12.481221 6.410632 8.651232 6 7 8 9 10 6 N 0.000000 7 N 5.279630 0.000000 8 N 7.119869 2.269592 0.000000 9 N 7.619921 11.139739 13.281033 0.000000 10 C 3.257694 2.981586 4.402298 10.466419 0.000000 11 C 2.489380 4.477537 5.835636 10.056561 1.558384 12 C 3.654637 2.431116 3.608297 10.595880 1.545998 13 C 4.679672 3.328155 4.134382 11.883207 1.529517 14 C 2.976238 5.405968 6.876732 10.041098 2.541456 15 C 1.300924 4.945050 6.488118 8.878055 2.539166 16 C 5.547494 4.135785 4.249789 12.990370 2.566822 17 C 5.484107 3.633166 4.471179 12.255549 2.548201 18 C 1.377779 6.114871 7.900247 6.863781 4.426715 19 C 6.872053 5.022629 4.693562 14.277982 3.858938 20 C 6.819275 4.605103 4.895974 13.599712 3.841277 21 C 6.171160 2.211233 1.324906 12.719734 3.513109 22 C 2.318548 6.444605 7.932045 7.766233 4.747370 23 C 7.395621 5.194989 4.980971 14.530435 4.325478 24 C 2.452187 6.932958 8.882206 5.399946 5.564505 25 C 6.590931 1.328008 1.355485 12.331277 4.068593 26 C 3.742299 7.996419 9.860219 4.835594 6.806810 27 C 2.836022 6.968275 9.089859 4.836687 5.714414 28 C 4.878470 8.938632 10.893840 3.515206 7.933668 29 C 4.220577 8.027922 10.199087 3.515145 7.014746 30 C 5.078317 8.960483 11.057686 2.592985 8.032751 31 C 6.468732 10.132807 12.260334 1.169342 9.358338 32 H 3.324272 4.946259 5.916416 10.937783 2.137773 33 H 3.103739 2.718269 4.223801 9.640921 2.161169 34 H 4.057088 3.308805 3.924405 11.186131 2.202410 35 H 2.749559 5.343200 7.080181 9.268239 2.815298 36 H 4.022881 5.497109 6.754999 11.011639 2.758748 37 H 3.185036 6.416079 7.838006 10.018027 3.494514 38 H 3.845709 2.037754 4.125933 9.891986 1.933494 39 H 5.241987 3.563981 4.838298 11.545572 2.714674 40 H 7.613688 5.832350 5.190629 15.122983 4.720378 41 H 7.550962 5.204581 5.522760 13.996837 4.713188 42 H 6.473044 3.238585 2.155582 13.270811 3.897780 43 H 3.361527 7.264486 8.653059 7.725861 5.755199 44 H 7.320086 2.102253 2.148145 12.593203 4.909667 45 H 4.100786 8.252678 9.948719 5.638928 7.041129 46 H 2.458542 6.360729 8.522947 5.655835 4.996223 47 H 5.844608 9.814802 11.702951 3.496391 8.886539 48 H 4.852499 8.302611 10.534575 3.496001 7.390224 11 12 13 14 15 11 C 0.000000 12 C 2.545465 0.000000 13 C 2.524939 2.527397 0.000000 14 C 1.524841 3.896848 3.049626 0.000000 15 C 1.501294 2.897689 3.862526 2.487268 0.000000 16 C 3.176601 3.076949 1.395011 3.827298 4.501466 17 C 3.559327 3.649217 1.396597 3.589367 4.894165 18 C 3.667560 4.458364 5.895395 4.266336 2.218568 19 C 4.456261 4.380698 2.452186 4.847657 5.840574 20 C 4.739007 4.806924 2.440975 4.652161 6.153906 21 C 4.798369 2.532397 3.406340 5.983815 5.407075 22 C 3.907438 4.480983 6.148365 4.791829 2.435487 23 C 5.077013 5.075562 2.796027 5.167563 6.526843 24 C 4.931580 5.632426 7.048089 5.294534 3.579631 25 C 5.597853 3.472244 4.016911 6.503952 6.179674 26 C 6.159747 6.683203 8.310077 6.609546 4.722041 27 C 5.224498 6.029955 7.126903 5.283135 4.130023 28 C 7.354852 7.858986 9.433893 7.669548 5.972091 29 C 6.588100 7.309598 8.405594 6.555523 5.514330 30 C 7.547700 8.142858 9.485178 7.654412 6.312262 31 C 8.919238 9.480393 10.790641 8.950678 7.718747 32 H 1.096017 2.803662 2.642916 2.151817 2.110120 33 H 2.852348 1.093810 3.456355 4.183703 2.640993 34 H 2.732776 1.090746 2.895126 4.204777 3.049697 35 H 2.161185 4.179258 3.506037 1.090926 2.746184 36 H 2.167837 4.228570 2.674031 1.093009 3.441213 37 H 2.163482 4.700698 4.000989 1.092182 2.729421 38 H 3.221602 2.432227 2.694520 3.766153 3.741514 39 H 3.739841 3.894855 2.131109 3.587569 4.907713 40 H 5.174129 5.056583 3.427940 5.636754 6.491970 41 H 5.618734 5.720173 3.426252 5.352119 7.005802 42 H 4.940644 2.866581 3.709012 6.204625 5.547787 43 H 4.942949 5.333044 7.142074 5.843153 3.496115 44 H 6.457978 4.455400 4.811913 7.233555 7.034580 45 H 6.338029 6.753246 8.534399 6.951447 4.843552 46 H 4.578054 5.526645 6.324968 4.472555 3.730136 47 H 8.292566 8.711999 10.397691 8.665134 6.866553 48 H 7.057795 7.818277 8.694024 6.854633 6.150530 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653882 6.785350 0.000000 19 C 1.384989 2.785584 8.012441 0.000000 20 C 2.757497 1.391057 8.125198 2.427150 0.000000 21 C 3.399013 4.131224 6.917773 4.112311 4.745664 22 C 6.645593 7.238920 1.376678 8.006533 8.517633 23 C 2.366426 2.386010 8.639930 1.387431 1.386646 24 C 7.938687 7.779247 1.463962 9.285185 9.147432 25 C 4.562718 4.131814 7.411353 5.152744 4.763114 26 C 9.122154 9.109042 2.503590 10.488527 10.478984 27 C 8.191458 7.620017 2.481840 9.479083 8.979224 28 C 10.333683 10.122163 3.772647 11.689515 11.501061 29 C 9.518723 8.799601 3.758917 10.789098 10.146751 30 C 10.521121 9.992192 4.270816 11.835555 11.359074 31 C 11.870310 11.217234 5.694446 13.169431 12.572543 32 H 2.771299 3.856087 4.307696 4.001549 4.829610 33 H 4.134194 4.467266 3.692012 5.457968 5.719538 34 H 2.953363 4.201396 4.716093 4.239032 5.204122 35 H 4.544626 3.779681 4.081608 5.561919 4.936933 36 H 3.357029 2.962460 5.333612 4.140383 3.811110 37 H 4.560663 4.594536 4.286434 5.524518 5.548493 38 H 3.974849 2.858061 4.932644 5.022720 4.170012 39 H 3.352423 1.084785 6.559290 3.870326 2.148881 40 H 2.153668 3.868285 8.677591 1.082755 3.412664 41 H 3.841073 2.165448 8.884052 3.401889 1.083673 42 H 3.305161 4.624129 7.152804 3.949688 5.125214 43 H 7.558234 8.270728 2.221217 8.910850 9.537970 44 H 5.443799 4.661215 8.146300 5.908894 5.176157 45 H 9.206430 9.462815 2.733779 10.581829 10.813080 46 H 7.463049 6.700410 2.673442 8.698893 8.038778 47 H 11.246795 11.134119 4.648104 12.614310 12.514485 48 H 9.889664 8.921593 4.628624 11.101105 10.228721 21 22 23 24 25 21 C 0.000000 22 C 6.824632 0.000000 23 C 4.714860 8.827905 0.000000 24 C 8.019039 2.532346 9.799570 0.000000 25 C 2.087297 7.662506 5.218625 8.236264 0.000000 26 C 8.982826 3.011205 11.079911 1.404410 9.261524 27 C 8.365679 3.777776 9.800771 1.403904 8.272588 28 C 10.106074 4.393955 12.196939 2.426290 10.189990 29 C 9.559813 4.954418 11.042503 2.426417 9.296355 30 C 10.377147 5.211017 12.189026 2.806962 10.213591 31 C 11.650111 6.610259 13.463166 4.230604 11.351802 32 H 4.769700 4.221146 4.861145 5.680604 5.927289 33 H 3.262335 3.774894 6.107300 4.761353 3.893054 34 H 2.650739 4.425785 5.191599 6.025223 4.134990 35 H 6.310698 4.896753 5.695603 4.863093 6.503070 36 H 5.951681 5.809911 4.302841 6.362203 6.445378 37 H 6.866095 4.715503 5.934948 5.297002 7.529201 38 H 3.741741 5.586501 5.067182 5.676212 3.228793 39 H 4.616525 7.203201 3.373873 7.385915 4.194213 40 H 4.578096 8.525136 2.162743 10.011692 5.861700 41 H 5.571272 9.383276 2.144650 9.808315 5.259964 42 H 1.081430 6.864851 4.812495 8.363065 3.148421 43 H 7.538608 1.080720 9.795563 2.938457 8.438874 44 H 3.131763 8.506047 5.763144 8.845641 1.080982 45 H 8.995370 2.704017 11.293951 2.164095 9.481803 46 H 7.842678 4.050068 8.921733 2.147703 7.664451 47 H 10.904296 5.050966 13.173184 3.409812 11.038583 48 H 9.992934 5.899746 11.223313 3.410220 9.538051 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.383438 2.788992 0.000000 29 C 2.788503 1.384645 2.427470 0.000000 30 C 2.413546 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451338 2.451124 1.423642 32 H 6.801960 6.137742 8.069464 7.516040 8.390646 33 H 5.742474 5.216717 6.887386 6.454212 7.205103 34 H 6.971777 6.616459 8.235050 7.935954 8.671218 35 H 6.239841 4.593150 7.167714 5.783761 6.980470 36 H 7.689997 6.282785 8.736614 7.521599 8.670997 37 H 6.526394 5.378750 7.589482 6.623837 7.639739 38 H 6.927718 5.482764 7.829144 6.578759 7.684019 39 H 8.744246 7.052933 9.651372 8.142717 9.391210 40 H 11.158578 10.308337 12.406357 11.644490 12.638327 41 H 11.167029 9.506363 12.115260 10.596468 11.863346 42 H 9.269379 8.850670 10.468078 10.098304 10.855345 43 H 2.894856 4.318149 4.228103 5.310786 5.281852 44 H 9.870490 8.750410 10.700499 9.672190 10.616320 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409796 2.159240 48 H 3.873439 2.147828 3.409827 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786170 0.000000 33 H 8.530930 3.315229 0.000000 34 H 10.047038 2.567208 1.776822 0.000000 35 H 8.214212 3.060513 4.280248 4.712564 0.000000 36 H 9.940693 2.497786 4.738656 4.516094 1.773323 37 H 8.930833 2.487938 4.910567 4.842839 1.770695 38 H 8.870493 4.030633 2.557352 3.492484 3.461181 39 H 10.549660 4.305677 4.500239 4.653854 3.453457 40 H 13.997646 4.535999 6.138884 4.709526 6.446199 41 H 13.014112 5.804622 6.568206 6.207191 5.488201 42 H 12.172410 4.674192 3.657379 2.545499 6.692569 43 H 6.609614 5.157797 4.583588 5.180769 5.961895 44 H 11.671786 6.869484 4.780985 5.186960 7.117248 45 H 4.580364 6.830516 5.824395 6.882665 6.739029 46 H 4.594839 5.572529 4.840314 6.201769 3.669559 47 H 2.673760 8.947238 7.716816 9.024014 8.208554 48 H 2.673193 8.047500 7.021734 8.535864 5.966371 36 37 38 39 40 36 H 0.000000 37 H 1.771270 0.000000 38 H 3.964357 4.802810 0.000000 39 H 3.107981 4.641814 2.385885 0.000000 40 H 4.956470 6.190343 5.998994 4.952998 0.000000 41 H 4.475313 6.242070 4.722697 2.500230 4.299877 42 H 6.160978 6.978178 4.551802 5.273525 4.177851 43 H 6.856568 5.697668 6.559367 8.254840 9.363558 44 H 7.137219 8.291119 3.750945 4.562953 6.646444 45 H 8.032313 6.815370 7.360445 9.209361 11.165677 46 H 5.408057 4.678865 4.694825 6.081973 9.576646 47 H 9.741974 8.543639 8.813213 10.689350 13.294458 48 H 7.738190 6.975559 6.762282 8.164575 12.010657 41 42 43 44 45 41 H 0.000000 42 H 6.039891 0.000000 43 H 10.422511 7.513076 0.000000 44 H 5.471054 4.164745 9.284393 0.000000 45 H 11.575496 9.169048 2.216950 10.164458 0.000000 46 H 8.516722 8.377263 4.798565 8.118621 4.297204 47 H 13.151472 11.225558 4.672041 11.553833 2.455237 48 H 10.573342 10.608171 6.336071 9.815531 4.958977 46 47 48 46 H 0.000000 47 H 4.958227 0.000000 48 H 2.479996 4.304836 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935932 0.0606236 0.0594476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3340939070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= 0.000000 -0.000002 -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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1629 1465. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2424 762. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 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 -0.000000783 -0.000004032 -0.000001737 2 9 -0.000000453 -0.000003218 -0.000002289 3 9 0.000000445 0.000002222 -0.000003051 4 8 0.000000238 0.000001812 0.000000566 5 7 -0.000000487 -0.000001996 0.000003667 6 7 -0.000000474 -0.000000382 -0.000000625 7 7 -0.000000112 0.000000608 0.000004588 8 7 0.000000221 -0.000001356 0.000005445 9 7 0.000000113 0.000003256 0.000003354 10 6 0.000000398 0.000000190 -0.000000159 11 6 0.000000256 -0.000000594 -0.000002550 12 6 -0.000000095 -0.000001896 0.000001230 13 6 -0.000000178 0.000000571 -0.000001304 14 6 0.000000320 0.000001533 -0.000004281 15 6 0.000000154 -0.000001513 -0.000002698 16 6 -0.000000084 -0.000001098 -0.000002046 17 6 0.000000338 0.000002862 -0.000000885 18 6 -0.000000172 -0.000001469 -0.000000742 19 6 -0.000000074 -0.000000439 -0.000002939 20 6 0.000000375 0.000003326 -0.000001459 21 6 -0.000000275 -0.000002694 0.000002997 22 6 -0.000000442 -0.000004289 -0.000001129 23 6 0.000000353 0.000001713 -0.000002519 24 6 -0.000000027 -0.000000604 0.000000165 25 6 -0.000000791 0.000000014 0.000005157 26 6 -0.000000169 -0.000001874 0.000000502 27 6 0.000000182 0.000001765 0.000000229 28 6 -0.000000476 -0.000001004 0.000001591 29 6 0.000000261 0.000002720 0.000001535 30 6 0.000000122 0.000001424 0.000001676 31 6 0.000000718 0.000002681 0.000002338 32 1 -0.000000248 -0.000001907 -0.000003452 33 1 -0.000000369 -0.000002017 0.000002208 34 1 -0.000000525 -0.000003649 0.000000399 35 1 0.000000467 0.000002950 -0.000003122 36 1 0.000000445 0.000002270 -0.000004534 37 1 0.000000344 0.000001149 -0.000005686 38 1 0.000000272 0.000002176 0.000002129 39 1 0.000000691 0.000004131 -0.000000094 40 1 -0.000000084 -0.000001849 -0.000003445 41 1 0.000000711 0.000005101 -0.000001308 42 1 -0.000000705 -0.000004331 0.000002411 43 1 -0.000000571 -0.000005375 -0.000000946 44 1 -0.000000049 0.000001419 0.000006991 45 1 -0.000000536 -0.000003772 0.000000465 46 1 0.000000381 0.000002788 0.000000120 47 1 -0.000000230 -0.000001946 0.000001835 48 1 0.000000603 0.000004625 0.000001403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006991 RMS 0.000002189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000598 RMS 0.000000116 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 DE= -6.18D-11 DEPred=-3.45D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 6.57D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= 0 0 0 Eigenvalues --- 0.00116 0.00246 0.00288 0.00490 0.00548 Eigenvalues --- 0.00721 0.00993 0.01319 0.01479 0.01525 Eigenvalues --- 0.01639 0.01802 0.01857 0.02030 0.02042 Eigenvalues --- 0.02114 0.02122 0.02131 0.02151 0.02171 Eigenvalues --- 0.02172 0.02197 0.02208 0.02211 0.02235 Eigenvalues --- 0.02237 0.02255 0.02260 0.02272 0.02314 Eigenvalues --- 0.02465 0.02502 0.02560 0.02938 0.03902 Eigenvalues --- 0.04108 0.04862 0.05052 0.05429 0.05585 Eigenvalues --- 0.05636 0.05679 0.05893 0.06065 0.06768 Eigenvalues --- 0.07915 0.07989 0.08299 0.09336 0.12509 Eigenvalues --- 0.15009 0.15596 0.15959 0.15986 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16011 0.16019 Eigenvalues --- 0.16035 0.16070 0.16178 0.16327 0.17002 Eigenvalues --- 0.17720 0.19381 0.19851 0.20470 0.22030 Eigenvalues --- 0.22560 0.22906 0.23386 0.23826 0.24001 Eigenvalues --- 0.24158 0.24232 0.24868 0.24945 0.24975 Eigenvalues --- 0.25009 0.25320 0.25700 0.26021 0.27075 Eigenvalues --- 0.27638 0.28360 0.29707 0.31020 0.31532 Eigenvalues --- 0.32231 0.33344 0.33810 0.34113 0.34378 Eigenvalues --- 0.34461 0.34533 0.34624 0.34899 0.35275 Eigenvalues --- 0.35375 0.35398 0.35457 0.35541 0.35641 Eigenvalues --- 0.35696 0.35818 0.35921 0.36084 0.36601 Eigenvalues --- 0.37312 0.41345 0.41466 0.41913 0.42256 Eigenvalues --- 0.43189 0.43436 0.45031 0.45177 0.46193 Eigenvalues --- 0.46688 0.46796 0.47038 0.47224 0.47458 Eigenvalues --- 0.47916 0.48629 0.49259 0.50874 0.51917 Eigenvalues --- 0.52182 0.53255 0.54534 0.55406 0.58863 Eigenvalues --- 0.61769 0.64748 1.22272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.40585632D-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= 1.16352069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 0.00000 0.00000 0.00000 0.00000 3.31893 R2 3.23295 0.00000 0.00000 0.00000 0.00000 3.23295 R3 2.56534 0.00000 0.00000 0.00000 0.00000 2.56534 R4 2.53921 -0.00000 0.00000 -0.00000 -0.00000 2.53921 R5 2.66762 0.00000 0.00000 0.00000 0.00000 2.66762 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57190 0.00000 0.00000 0.00000 0.00000 2.57190 R8 2.73746 0.00000 0.00000 0.00000 0.00000 2.73746 R9 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R10 2.45839 -0.00000 0.00000 -0.00000 -0.00000 2.45839 R11 2.60363 -0.00000 0.00000 0.00000 0.00000 2.60363 R12 2.50957 0.00000 0.00000 0.00000 0.00000 2.50957 R13 2.50371 -0.00000 0.00000 -0.00000 -0.00000 2.50371 R14 2.56150 -0.00000 0.00000 -0.00000 -0.00000 2.56149 R15 2.20974 -0.00000 0.00000 -0.00000 -0.00000 2.20974 R16 2.94492 0.00000 0.00000 0.00000 0.00000 2.94492 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R19 2.88153 0.00000 0.00000 -0.00000 -0.00000 2.88153 R20 2.83703 -0.00000 0.00000 -0.00000 -0.00000 2.83703 R21 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 R22 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R23 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R24 2.63619 0.00000 0.00000 0.00000 0.00000 2.63619 R25 2.63919 -0.00000 0.00000 0.00000 0.00000 2.63919 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06392 -0.00000 0.00000 0.00000 0.00000 2.06392 R29 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R30 2.62872 0.00000 0.00000 -0.00000 -0.00000 2.62872 R31 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R32 2.60154 0.00000 0.00000 0.00000 0.00000 2.60154 R33 2.76649 0.00000 0.00000 -0.00000 -0.00000 2.76649 R34 2.62186 -0.00000 0.00000 -0.00000 -0.00000 2.62186 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R41 2.65299 0.00000 0.00000 -0.00000 -0.00000 2.65299 R42 2.04276 0.00000 0.00000 0.00000 0.00000 2.04276 R43 2.61432 -0.00000 0.00000 -0.00000 -0.00000 2.61432 R44 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R45 2.61660 -0.00000 0.00000 0.00000 0.00000 2.61660 R46 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 R47 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R48 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R49 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R50 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R51 2.69029 0.00000 0.00000 0.00000 0.00000 2.69030 A1 1.55751 -0.00000 0.00000 -0.00000 -0.00000 1.55751 A2 1.86488 0.00000 0.00000 0.00000 0.00000 1.86488 A3 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A4 1.91190 -0.00000 0.00000 -0.00000 -0.00000 1.91190 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95131 0.00000 0.00000 0.00000 0.00000 1.95131 A7 1.77993 0.00000 0.00000 0.00000 0.00000 1.77993 A8 1.78517 0.00000 0.00000 0.00000 0.00000 1.78517 A9 1.86447 -0.00000 0.00000 -0.00000 -0.00000 1.86447 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93328 -0.00000 0.00000 0.00000 0.00000 1.93328 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.91470 0.00000 0.00000 -0.00000 -0.00000 1.91470 A14 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A15 1.93780 -0.00000 0.00000 -0.00000 -0.00000 1.93779 A16 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A17 1.84964 0.00000 0.00000 0.00000 0.00000 1.84964 A18 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A19 1.90738 -0.00000 0.00000 0.00000 0.00000 1.90738 A20 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A21 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A22 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A23 1.87592 -0.00000 0.00000 -0.00000 -0.00000 1.87592 A24 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A25 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95713 A26 1.89979 0.00000 0.00000 -0.00000 -0.00000 1.89979 A27 2.14087 0.00000 0.00000 0.00000 0.00000 2.14087 A28 2.11268 -0.00000 0.00000 -0.00000 -0.00000 2.11268 A29 2.02959 -0.00000 0.00000 -0.00000 -0.00000 2.02959 A30 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A31 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A32 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A33 1.89509 0.00000 0.00000 0.00000 0.00000 1.89509 A34 1.89202 0.00000 0.00000 -0.00000 -0.00000 1.89202 A35 1.89028 0.00000 0.00000 -0.00000 -0.00000 1.89028 A36 1.98681 -0.00000 0.00000 -0.00000 -0.00000 1.98681 A37 2.11149 0.00000 0.00000 0.00000 0.00000 2.11149 A38 2.18487 0.00000 0.00000 0.00000 0.00000 2.18487 A39 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A40 2.04515 -0.00000 0.00000 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0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D121 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D122 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.552031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758130 -1.461520 2.590175 2 9 0 -3.559833 -1.035944 1.723943 3 9 0 -6.950508 -0.992183 -1.512411 4 8 0 -0.808636 0.392188 -1.201009 5 7 0 -2.250424 1.997200 0.861959 6 7 0 1.599327 -1.025361 0.197306 7 7 0 -2.027230 2.788609 -0.222549 8 7 0 -3.931159 3.411754 0.844123 9 7 0 8.790199 0.597633 -1.731544 10 6 0 -1.522900 -0.147849 -0.109715 11 6 0 -0.843117 -1.503836 0.247718 12 6 0 -1.422190 0.829616 1.083821 13 6 0 -2.986265 -0.387591 -0.484560 14 6 0 -0.759068 -2.412519 -0.973909 15 6 0 0.515597 -1.312852 0.857064 16 6 0 -3.939059 -0.818661 0.438704 17 6 0 -3.441162 -0.170007 -1.786946 18 6 0 2.687841 -0.897237 1.032168 19 6 0 -5.272382 -1.028806 0.128407 20 6 0 -4.768620 -0.368614 -2.152256 21 6 0 -3.391838 2.374418 1.467374 22 6 0 2.414655 -1.097129 2.366580 23 6 0 -5.662830 -0.795944 -1.182428 24 6 0 3.995913 -0.576527 0.458341 25 6 0 -3.064364 3.616824 -0.177617 26 6 0 5.137622 -0.435947 1.264013 27 6 0 4.126775 -0.403062 -0.928645 28 6 0 6.368417 -0.134544 0.708858 29 6 0 5.353361 -0.101578 -1.495951 30 6 0 6.487459 0.035272 -0.680491 31 6 0 7.751756 0.344298 -1.257394 32 1 0 -1.483468 -1.972237 1.003897 33 1 0 -0.381297 1.148953 1.188632 34 1 0 -1.746014 0.371079 2.019026 35 1 0 -0.116236 -1.966668 -1.734239 36 1 0 -1.750231 -2.572458 -1.405978 37 1 0 -0.344115 -3.384471 -0.698254 38 1 0 -1.063843 1.329638 -1.269327 39 1 0 -2.719606 0.159451 -2.526927 40 1 0 -5.976164 -1.358918 0.882115 41 1 0 -5.110175 -0.197547 -3.166368 42 1 0 -3.773544 1.874735 2.347208 43 1 0 3.088279 -1.060522 3.210882 44 1 0 -3.186846 4.401172 -0.911319 45 1 0 5.065362 -0.563513 2.339675 46 1 0 3.246580 -0.509162 -1.553272 47 1 0 7.243616 -0.028671 1.341006 48 1 0 5.443833 0.029859 -2.569104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424508 0.000000 3 F 8.744975 4.687492 0.000000 4 O 4.501562 4.261923 6.303654 0.000000 5 N 4.899068 3.414312 6.055149 2.985072 0.000000 6 N 2.573649 5.380303 8.719169 3.124582 4.939455 7 N 5.808033 4.556853 6.340094 2.860978 1.360993 8 N 6.984764 4.549064 5.836470 4.801093 2.196850 9 N 9.350481 12.927963 15.822307 9.615680 11.427178 10 C 3.770707 2.880991 5.669161 1.411643 2.464686 11 C 2.837761 3.127092 6.376525 2.386400 3.822965 12 C 3.503170 2.908536 6.373513 2.405876 1.448602 13 C 4.962642 2.372093 4.139714 2.421451 2.835807 14 C 3.988606 4.125245 6.375051 2.814323 5.004016 15 C 1.756302 4.175797 7.839641 2.982686 4.313622 16 C 5.206312 1.357521 3.592462 3.735554 3.310545 17 C 6.201713 3.618048 3.614810 2.754920 3.623719 18 C 2.543538 6.287386 9.969036 4.344542 5.726535 19 C 6.527987 2.340643 2.347282 4.869456 4.339014 20 C 7.364106 4.114780 2.357727 4.143086 4.585180 21 C 5.761712 3.424123 5.733869 4.209803 1.345974 22 C 1.710804 6.009262 10.137252 5.033424 5.796699 23 C 7.476914 3.595440 1.343694 4.997520 4.860625 24 C 3.976326 7.674771 11.130174 5.174509 6.767844 25 C 6.932655 5.050710 6.174685 4.066193 2.089593 26 C 4.689398 8.730249 12.415346 6.490001 7.788779 27 C 4.984997 8.156022 11.108288 5.006484 7.045296 28 C 6.064284 10.020632 13.530091 7.445477 8.879876 29 C 6.297779 9.522908 12.336071 6.188780 8.232992 30 C 6.764825 10.386380 13.502841 7.323341 9.087295 31 C 8.183860 11.779026 14.765087 8.560711 10.356995 32 H 2.793183 2.388808 6.097610 3.302652 4.045342 33 H 3.174458 3.894024 7.418533 2.542773 2.078431 34 H 3.155213 2.314460 6.435549 3.353767 2.058519 35 H 4.440748 4.968262 6.906961 2.515542 5.196850 36 H 4.847194 3.928351 5.436128 3.117329 5.125964 37 H 3.965659 4.660843 7.073212 3.838189 5.918671 38 H 5.099598 4.559123 6.332675 0.973967 2.529031 39 H 6.395852 4.494980 4.500671 2.337527 3.883555 40 H 6.948288 2.579078 2.611053 5.840302 5.014486 41 H 8.316996 5.198231 2.598816 4.765886 5.405785 42 H 5.632557 2.984324 5.762724 4.855767 2.130928 43 H 2.444519 6.812414 11.094657 6.063093 6.585504 44 H 7.886346 6.053590 6.604146 4.670306 3.130573 45 H 4.406973 8.660040 12.625508 6.924858 7.890603 46 H 4.926207 7.572640 10.208603 4.169088 6.506324 47 H 6.758329 10.857060 14.510118 8.454450 9.719590 48 H 7.127284 10.031559 12.481221 6.410642 8.651256 6 7 8 9 10 6 N 0.000000 7 N 5.279637 0.000000 8 N 7.119876 2.269591 0.000000 9 N 7.619922 11.139758 13.281050 0.000000 10 C 3.257696 2.981588 4.402306 10.466426 0.000000 11 C 2.489380 4.477540 5.835643 10.056561 1.558385 12 C 3.654642 2.431117 3.608299 10.595894 1.545998 13 C 4.679674 3.328159 4.134397 11.883212 1.529518 14 C 2.976235 5.405970 6.876740 10.041091 2.541456 15 C 1.300924 4.945050 6.488120 8.878056 2.539165 16 C 5.547497 4.135788 4.249804 12.990376 2.566823 17 C 5.484106 3.633174 4.471200 12.255551 2.548201 18 C 1.377779 6.114873 7.900249 6.863782 4.426716 19 C 6.872055 5.022633 4.693581 14.277987 3.858939 20 C 6.819274 4.605111 4.895999 13.599713 3.841277 21 C 6.171166 2.211232 1.324906 12.719751 3.513114 22 C 2.318548 6.444602 7.932040 7.766234 4.747368 23 C 7.395621 5.194995 4.980995 14.530437 4.325478 24 C 2.452187 6.932965 8.882212 5.399946 5.564508 25 C 6.590938 1.328008 1.355485 12.331296 4.068598 26 C 3.742299 7.996420 9.860218 4.835594 6.806811 27 C 2.836021 6.968294 9.089875 4.836688 5.714421 28 C 4.878470 8.938637 10.893842 3.515205 7.933670 29 C 4.220577 8.027943 10.199106 3.515146 7.014752 30 C 5.078318 8.960498 11.057698 2.592985 8.032756 31 C 6.468732 10.132824 12.260349 1.169342 9.358344 32 H 3.324272 4.946261 5.916424 10.937782 2.137774 33 H 3.103746 2.718272 4.223799 9.640939 2.161171 34 H 4.057095 3.308805 3.924405 11.186147 2.202409 35 H 2.749560 5.343198 7.080184 9.268237 2.815294 36 H 4.022880 5.497115 6.755012 11.011635 2.758750 37 H 3.185027 6.416081 7.838016 10.018010 3.494515 38 H 3.845713 2.037758 4.125940 9.891998 1.933495 39 H 5.241984 3.563989 4.838317 11.545572 2.714673 40 H 7.613690 5.832353 5.190646 15.122988 4.720379 41 H 7.550960 5.204589 5.522786 13.996836 4.713188 42 H 6.473050 3.238584 2.155582 13.270827 3.897784 43 H 3.361526 7.264482 8.653052 7.725862 5.755198 44 H 7.320093 2.102254 2.148145 12.593223 4.909672 45 H 4.100787 8.252671 9.948709 5.638927 7.041127 46 H 2.458542 6.360754 8.522970 5.655836 4.996232 47 H 5.844608 9.814803 11.702949 3.496390 8.886540 48 H 4.852499 8.302639 10.534601 3.496003 7.390233 11 12 13 14 15 11 C 0.000000 12 C 2.545465 0.000000 13 C 2.524939 2.527398 0.000000 14 C 1.524841 3.896848 3.049624 0.000000 15 C 1.501294 2.897689 3.862526 2.487268 0.000000 16 C 3.176602 3.076951 1.395011 3.827297 4.501468 17 C 3.559325 3.649219 1.396597 3.589362 4.894163 18 C 3.667560 4.458368 5.895396 4.266335 2.218568 19 C 4.456263 4.380700 2.452186 4.847656 5.840576 20 C 4.739006 4.806927 2.440975 4.652156 6.153905 21 C 4.798374 2.532398 3.406351 5.983820 5.407077 22 C 3.907438 4.480982 6.148365 4.791830 2.435487 23 C 5.077013 5.075564 2.796027 5.167560 6.526843 24 C 4.931580 5.632433 7.048090 5.294531 3.579631 25 C 5.597858 3.472246 4.016921 6.503957 6.179676 26 C 6.159747 6.683206 8.310077 6.609544 4.722042 27 C 5.224496 6.029969 7.126906 5.283127 4.130022 28 C 7.354851 7.858992 9.433894 7.669545 5.972092 29 C 6.588099 7.309613 8.405598 6.555514 5.514329 30 C 7.547700 8.142870 9.485181 7.654406 6.312262 31 C 8.919238 9.480406 10.790645 8.950672 7.718748 32 H 1.096018 2.803662 2.642917 2.151817 2.110120 33 H 2.852348 1.093810 3.456357 4.183704 2.640991 34 H 2.732776 1.090746 2.895125 4.204776 3.049699 35 H 2.161185 4.179256 3.506030 1.090926 2.746187 36 H 2.167837 4.228571 2.674030 1.093009 3.441212 37 H 2.163482 4.700699 4.000989 1.092182 2.729419 38 H 3.221602 2.432230 2.694520 3.766152 3.741514 39 H 3.739838 3.894857 2.131108 3.587563 4.907709 40 H 5.174131 5.056584 3.427940 5.636753 6.491973 41 H 5.618733 5.720175 3.426252 5.352113 7.005799 42 H 4.940649 2.866581 3.709022 6.204630 5.547790 43 H 4.942949 5.333043 7.142074 5.843154 3.496115 44 H 6.457984 4.455402 4.811923 7.233562 7.034581 45 H 6.338029 6.753244 8.534398 6.951449 4.843553 46 H 4.578052 5.526662 6.324973 4.472543 3.730135 47 H 8.292566 8.712003 10.397691 8.665132 6.866554 48 H 7.057794 7.818296 8.694030 6.854622 6.150530 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653885 6.785349 0.000000 19 C 1.384989 2.785584 8.012444 0.000000 20 C 2.757497 1.391057 8.125196 2.427149 0.000000 21 C 3.399024 4.131238 6.917776 4.112325 4.745680 22 C 6.645596 7.238918 1.376678 8.006537 8.517632 23 C 2.366425 2.386010 8.639931 1.387430 1.386646 24 C 7.938691 7.779246 1.463962 9.285188 9.147431 25 C 4.562727 4.131829 7.411356 5.152754 4.763130 26 C 9.122157 9.109040 2.503590 10.488530 10.478981 27 C 8.191462 7.620018 2.481840 9.479086 8.979224 28 C 10.333686 10.122161 3.772647 11.689518 11.501059 29 C 9.518728 8.799603 3.758917 10.789101 10.146750 30 C 10.521126 9.992192 4.270816 11.835559 11.359073 31 C 11.870315 11.217234 5.694447 13.169435 12.572542 32 H 2.771301 3.856087 4.307696 4.001552 4.829610 33 H 4.134196 4.467270 3.692016 5.457969 5.719541 34 H 2.953362 4.201396 4.716099 4.239032 5.204122 35 H 4.544621 3.779670 4.081610 5.561913 4.936921 36 H 3.357026 2.962458 5.333611 4.140380 3.811106 37 H 4.560667 4.594533 4.286427 5.524522 5.548491 38 H 3.974849 2.858061 4.932645 5.022720 4.170011 39 H 3.352423 1.084785 6.559286 3.870325 2.148881 40 H 2.153668 3.868285 8.677595 1.082755 3.412664 41 H 3.841073 2.165449 8.884050 3.401888 1.083673 42 H 3.305173 4.624141 7.152808 3.949703 5.125229 43 H 7.558238 8.270726 2.221217 8.910854 9.537969 44 H 5.443808 4.661231 8.146302 5.908905 5.176175 45 H 9.206432 9.462811 2.733779 10.581831 10.813077 46 H 7.463054 6.700412 2.673442 8.698896 8.038779 47 H 11.246798 11.134117 4.648104 12.614312 12.514482 48 H 9.889670 8.921596 4.628624 11.101109 10.228721 21 22 23 24 25 21 C 0.000000 22 C 6.824630 0.000000 23 C 4.714875 8.827907 0.000000 24 C 8.019045 2.532347 9.799571 0.000000 25 C 2.087297 7.662503 5.218639 8.236271 0.000000 26 C 8.982827 3.011206 11.079911 1.404410 9.261524 27 C 8.365695 3.777776 9.800772 1.403904 8.272607 28 C 10.106078 4.393956 12.196939 2.426290 10.189993 29 C 9.559830 4.954419 11.042504 2.426417 9.296377 30 C 10.377160 5.211018 12.189027 2.806963 10.213605 31 C 11.650125 6.610260 13.463167 4.230605 11.351819 32 H 4.769706 4.221147 4.861147 5.680603 5.927294 33 H 3.262334 3.774889 6.107302 4.761362 3.893055 34 H 2.650739 4.425788 5.191599 6.025232 4.134991 35 H 6.310699 4.896757 5.695594 4.863093 6.503070 36 H 5.951689 5.809911 4.302837 6.362201 6.445388 37 H 6.866102 4.715502 5.934949 5.296991 7.529207 38 H 3.741746 5.586499 5.067181 5.676217 3.228798 39 H 4.616537 7.203197 3.373873 7.385911 4.194228 40 H 4.578107 8.525140 2.162743 10.011695 5.861708 41 H 5.571288 9.383274 2.144650 9.808312 5.259981 42 H 1.081430 6.864850 4.812511 8.363072 3.148420 43 H 7.538604 1.080720 9.795565 2.938458 8.438869 44 H 3.131763 8.506042 5.763159 8.845648 1.080982 45 H 8.995364 2.704018 11.293951 2.164095 9.481794 46 H 7.842699 4.050067 8.921734 2.147703 7.664477 47 H 10.904297 5.050967 13.173184 3.409812 11.038583 48 H 9.992958 5.899746 11.223314 3.410220 9.538080 26 27 28 29 30 26 C 0.000000 27 C 2.414672 0.000000 28 C 1.383438 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413547 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451338 2.451124 1.423643 32 H 6.801961 6.137740 8.069465 7.516038 8.390645 33 H 5.742477 5.216735 6.887393 6.454232 7.205117 34 H 6.971784 6.616473 8.235059 7.935969 8.671231 35 H 6.239843 4.593146 7.167714 5.783756 6.980468 36 H 7.689996 6.282780 8.736612 7.521593 8.670993 37 H 6.526387 5.378730 7.589472 6.623817 7.639723 38 H 6.927717 5.482776 7.829147 6.578773 7.684028 39 H 8.744241 7.052933 9.651368 8.142717 9.391208 40 H 11.158582 10.308341 12.406361 11.644494 12.638331 41 H 11.167025 9.506361 12.115256 10.596466 11.863343 42 H 9.269382 8.850685 10.468083 10.098321 10.855357 43 H 2.894857 4.318149 4.228104 5.310786 5.281854 44 H 9.870489 8.750430 10.700502 9.672212 10.616334 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409796 2.159239 48 H 3.873439 2.147829 3.409826 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786170 0.000000 33 H 8.530946 3.315228 0.000000 34 H 10.047053 2.567207 1.776822 0.000000 35 H 8.214210 3.060513 4.280248 4.712562 0.000000 36 H 9.940688 2.497784 4.738658 4.516092 1.773323 37 H 8.930817 2.487940 4.910566 4.842840 1.770695 38 H 8.870503 4.030634 2.557358 3.492486 3.461175 39 H 10.549658 4.305676 4.500243 4.653854 3.453443 40 H 13.997650 4.536002 6.138885 4.709525 6.446194 41 H 13.014109 5.804622 6.568210 6.207192 5.488188 42 H 12.172425 4.674199 3.657377 2.545498 6.692570 43 H 6.609616 5.157798 4.583583 5.180772 5.961899 44 H 11.671803 6.869490 4.780987 5.186961 7.117249 45 H 4.580365 6.830518 5.824390 6.882668 6.739034 46 H 4.594839 5.572526 4.840338 6.201785 3.669551 47 H 2.673761 8.947239 7.716820 9.024021 8.208556 48 H 2.673193 8.047498 7.021758 8.535882 5.966363 36 37 38 39 40 36 H 0.000000 37 H 1.771270 0.000000 38 H 3.964360 4.802807 0.000000 39 H 3.107980 4.641808 2.385884 0.000000 40 H 4.956467 6.190348 5.998994 4.952997 0.000000 41 H 4.475310 6.242067 4.722696 2.500231 4.299876 42 H 6.160985 6.978186 4.551806 5.273536 4.177864 43 H 6.856568 5.697668 6.559364 8.254836 9.363564 44 H 7.137231 8.291125 3.750951 4.562971 6.646453 45 H 8.032314 6.815370 7.360440 9.209355 11.165681 46 H 5.408049 4.678840 4.694844 6.081975 9.576648 47 H 9.741974 8.543632 8.813213 10.689345 13.294462 48 H 7.738183 6.975534 6.762300 8.164577 12.010660 41 42 43 44 45 41 H 0.000000 42 H 6.039906 0.000000 43 H 10.422509 7.513074 0.000000 44 H 5.471074 4.164745 9.284387 0.000000 45 H 11.575491 9.169044 2.216951 10.164448 0.000000 46 H 8.516721 8.377282 4.798565 8.118648 4.297204 47 H 13.151468 11.225561 4.672042 11.553831 2.455237 48 H 10.573341 10.608192 6.336072 9.815562 4.958976 46 47 48 46 H 0.000000 47 H 4.958227 0.000000 48 H 2.479996 4.304835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935927 0.0606235 0.0594476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3332971802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2906 1151. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 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 -0.000000477 -0.000004886 -0.000002027 2 9 -0.000000368 -0.000003241 -0.000002418 3 9 0.000000387 0.000002199 -0.000003053 4 8 0.000000088 0.000002069 0.000000679 5 7 -0.000000588 -0.000001643 0.000002740 6 7 -0.000000158 -0.000000529 -0.000000999 7 7 0.000000067 0.000000228 0.000004187 8 7 -0.000000574 -0.000001741 0.000005092 9 7 0.000000270 0.000003347 0.000003170 10 6 0.000000324 0.000000215 -0.000000264 11 6 -0.000000026 -0.000000409 -0.000002508 12 6 -0.000000382 -0.000001802 0.000001167 13 6 -0.000000184 0.000000714 -0.000001231 14 6 0.000000336 0.000001413 -0.000004222 15 6 0.000000002 -0.000001028 -0.000002140 16 6 -0.000000070 -0.000000937 -0.000001951 17 6 0.000000397 0.000002868 -0.000000837 18 6 -0.000000241 -0.000001937 -0.000000657 19 6 0.000000113 -0.000000471 -0.000002737 20 6 0.000000439 0.000003370 -0.000001528 21 6 -0.000000202 -0.000002768 0.000003781 22 6 -0.000000500 -0.000003544 -0.000001067 23 6 0.000000319 0.000001713 -0.000002646 24 6 -0.000000010 -0.000000671 0.000000198 25 6 0.000000105 0.000000030 0.000005779 26 6 -0.000000175 -0.000001894 0.000000610 27 6 0.000000237 0.000001771 0.000000167 28 6 -0.000000303 -0.000000982 0.000001584 29 6 0.000000303 0.000002771 0.000001458 30 6 0.000000144 0.000001479 0.000001473 31 6 0.000000294 0.000002478 0.000002788 32 1 -0.000000176 -0.000001859 -0.000003494 33 1 -0.000000439 -0.000002050 0.000002087 34 1 -0.000000508 -0.000003606 0.000000453 35 1 0.000000510 0.000002963 -0.000003176 36 1 0.000000489 0.000002290 -0.000004529 37 1 0.000000311 0.000001185 -0.000005656 38 1 0.000000295 0.000002039 0.000002251 39 1 0.000000622 0.000004131 -0.000000103 40 1 -0.000000133 -0.000001859 -0.000003448 41 1 0.000000734 0.000005103 -0.000001333 42 1 -0.000000740 -0.000004286 0.000002553 43 1 -0.000000643 -0.000005271 -0.000000952 44 1 -0.000000036 0.000001363 0.000006958 45 1 -0.000000531 -0.000003763 0.000000417 46 1 0.000000407 0.000002783 0.000000103 47 1 -0.000000290 -0.000001955 0.000001841 48 1 0.000000561 0.000004614 0.000001440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006958 RMS 0.000002184 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 0.000000084 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= -2.05D-11 DEPred=-1.55D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 4.70D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 0 0 0 Eigenvalues --- 0.00118 0.00220 0.00264 0.00491 0.00547 Eigenvalues --- 0.00641 0.00998 0.01327 0.01485 0.01532 Eigenvalues --- 0.01638 0.01804 0.01862 0.02030 0.02042 Eigenvalues --- 0.02113 0.02121 0.02130 0.02149 0.02171 Eigenvalues --- 0.02172 0.02196 0.02208 0.02212 0.02234 Eigenvalues --- 0.02238 0.02257 0.02264 0.02273 0.02384 Eigenvalues --- 0.02465 0.02484 0.02672 0.03010 0.03944 Eigenvalues --- 0.04197 0.04855 0.05044 0.05455 0.05634 Eigenvalues --- 0.05636 0.05688 0.05879 0.06060 0.06857 Eigenvalues --- 0.07938 0.07985 0.08307 0.09333 0.12477 Eigenvalues --- 0.14895 0.15552 0.15933 0.15986 0.15999 Eigenvalues --- 0.16001 0.16002 0.16006 0.16012 0.16020 Eigenvalues --- 0.16037 0.16064 0.16167 0.16311 0.17001 Eigenvalues --- 0.17946 0.19395 0.19791 0.20881 0.22009 Eigenvalues --- 0.22550 0.22830 0.23404 0.23863 0.24008 Eigenvalues --- 0.24184 0.24221 0.24806 0.24953 0.24964 Eigenvalues --- 0.24988 0.25332 0.25680 0.26031 0.27115 Eigenvalues --- 0.27728 0.28315 0.29649 0.30728 0.31764 Eigenvalues --- 0.32548 0.33342 0.33888 0.34034 0.34382 Eigenvalues --- 0.34464 0.34530 0.34650 0.34949 0.35276 Eigenvalues --- 0.35372 0.35379 0.35456 0.35541 0.35646 Eigenvalues --- 0.35733 0.35841 0.35921 0.36218 0.36762 Eigenvalues --- 0.37347 0.41455 0.41787 0.41959 0.42295 Eigenvalues --- 0.43182 0.43479 0.45026 0.45177 0.46319 Eigenvalues --- 0.46699 0.46811 0.47084 0.47265 0.47564 Eigenvalues --- 0.47993 0.48606 0.49419 0.50753 0.52166 Eigenvalues --- 0.52411 0.53250 0.54706 0.55453 0.58845 Eigenvalues --- 0.61764 0.63921 1.22136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.21371306D-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= 1.17863942D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 0.00000 0.00000 0.00000 0.00000 3.31893 R2 3.23295 0.00000 0.00000 0.00000 0.00000 3.23295 R3 2.56534 -0.00000 0.00000 -0.00000 -0.00000 2.56534 R4 2.53921 -0.00000 0.00000 0.00000 0.00000 2.53921 R5 2.66762 -0.00000 0.00000 0.00000 0.00000 2.66762 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57190 0.00000 0.00000 0.00000 0.00000 2.57190 R8 2.73746 -0.00000 0.00000 -0.00000 -0.00000 2.73746 R9 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R10 2.45839 -0.00000 0.00000 -0.00000 -0.00000 2.45839 R11 2.60363 -0.00000 0.00000 -0.00000 -0.00000 2.60363 R12 2.50957 -0.00000 0.00000 -0.00000 -0.00000 2.50957 R13 2.50371 -0.00000 0.00000 0.00000 0.00000 2.50371 R14 2.56149 0.00000 0.00000 0.00000 0.00000 2.56150 R15 2.20974 -0.00000 0.00000 -0.00000 -0.00000 2.20974 R16 2.94492 0.00000 0.00000 0.00000 0.00000 2.94492 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89037 0.00000 0.00000 -0.00000 -0.00000 2.89037 R19 2.88153 0.00000 0.00000 0.00000 0.00000 2.88153 R20 2.83703 0.00000 0.00000 -0.00000 -0.00000 2.83703 R21 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 R22 2.06700 -0.00000 0.00000 -0.00000 -0.00000 2.06700 R23 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R24 2.63619 -0.00000 0.00000 -0.00000 -0.00000 2.63619 R25 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 R29 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R30 2.62872 0.00000 0.00000 -0.00000 -0.00000 2.62872 R31 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R32 2.60154 -0.00000 0.00000 -0.00000 -0.00000 2.60154 R33 2.76649 0.00000 0.00000 -0.00000 -0.00000 2.76649 R34 2.62186 0.00000 0.00000 0.00000 0.00000 2.62186 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R39 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R41 2.65299 0.00000 0.00000 0.00000 0.00000 2.65299 R42 2.04276 0.00000 0.00000 0.00000 0.00000 2.04276 R43 2.61432 -0.00000 0.00000 -0.00000 -0.00000 2.61432 R44 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R45 2.61660 -0.00000 0.00000 -0.00000 -0.00000 2.61660 R46 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R47 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R48 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R49 2.65228 -0.00000 0.00000 -0.00000 -0.00000 2.65228 R50 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R51 2.69030 -0.00000 0.00000 -0.00000 -0.00000 2.69029 A1 1.55751 -0.00000 0.00000 -0.00000 -0.00000 1.55751 A2 1.86488 0.00000 0.00000 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0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D121 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D122 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D123 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.146915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758132 -1.461511 2.590174 2 9 0 -3.559831 -1.035952 1.723939 3 9 0 -6.950505 -0.992187 -1.512417 4 8 0 -0.808637 0.392199 -1.201006 5 7 0 -2.250437 1.997198 0.861963 6 7 0 1.599330 -1.025361 0.197305 7 7 0 -2.027249 2.788607 -0.222547 8 7 0 -3.931174 3.411748 0.844135 9 7 0 8.790205 0.597610 -1.731550 10 6 0 -1.522900 -0.147844 -0.109714 11 6 0 -0.843114 -1.503830 0.247716 12 6 0 -1.422196 0.829619 1.083824 13 6 0 -2.986265 -0.387588 -0.484561 14 6 0 -0.759062 -2.412509 -0.973914 15 6 0 0.515599 -1.312845 0.857063 16 6 0 -3.939058 -0.818664 0.438701 17 6 0 -3.441161 -0.170001 -1.786946 18 6 0 2.687845 -0.897233 1.032168 19 6 0 -5.272380 -1.028811 0.128402 20 6 0 -4.768617 -0.368611 -2.152258 21 6 0 -3.391847 2.374414 1.467385 22 6 0 2.414656 -1.097113 2.366581 23 6 0 -5.662827 -0.795946 -1.182433 24 6 0 3.995917 -0.576529 0.458340 25 6 0 -3.064384 3.616820 -0.177609 26 6 0 5.137624 -0.435941 1.264013 27 6 0 4.126783 -0.403079 -0.928648 28 6 0 6.368420 -0.134543 0.708858 29 6 0 5.353370 -0.101600 -1.495954 30 6 0 6.487466 0.035258 -0.680493 31 6 0 7.751763 0.344280 -1.257395 32 1 0 -1.483464 -1.972235 1.003893 33 1 0 -0.381305 1.148961 1.188638 34 1 0 -1.746020 0.371079 2.019028 35 1 0 -0.116235 -1.966651 -1.734244 36 1 0 -1.750225 -2.572452 -1.405981 37 1 0 -0.344103 -3.384459 -0.698264 38 1 0 -1.063850 1.329647 -1.269323 39 1 0 -2.719604 0.159461 -2.526925 40 1 0 -5.976161 -1.358928 0.882109 41 1 0 -5.110172 -0.197541 -3.166370 42 1 0 -3.773549 1.874731 2.347221 43 1 0 3.088279 -1.060499 3.210883 44 1 0 -3.186872 4.401167 -0.911311 45 1 0 5.065361 -0.563495 2.339677 46 1 0 3.246589 -0.509186 -1.553276 47 1 0 7.243618 -0.028662 1.341008 48 1 0 5.443845 0.029825 -2.569108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424508 0.000000 3 F 8.744976 4.687492 0.000000 4 O 4.501561 4.261923 6.303653 0.000000 5 N 4.899068 3.414310 6.055142 2.985071 0.000000 6 N 2.573649 5.380305 8.719170 3.124589 4.939468 7 N 5.808034 4.556848 6.340080 2.860974 1.360993 8 N 6.984762 4.549064 5.836465 4.801095 2.196850 9 N 9.350481 12.927968 15.822308 9.615688 11.427202 10 C 3.770706 2.880991 5.669161 1.411643 2.464685 11 C 2.837762 3.127091 6.376525 2.386401 3.822964 12 C 3.503170 2.908537 6.373511 2.405876 1.448602 13 C 4.962642 2.372093 4.139714 2.421450 2.835802 14 C 3.988608 4.125243 6.375050 2.814323 5.004014 15 C 1.756302 4.175797 7.839641 2.982687 4.313625 16 C 5.206312 1.357521 3.592462 3.735554 3.310539 17 C 6.201713 3.618048 3.614810 2.754918 3.623713 18 C 2.543538 6.287388 9.969037 4.344547 5.726546 19 C 6.527988 2.340644 2.347282 4.869455 4.339007 20 C 7.364106 4.114780 2.357727 4.143085 4.585173 21 C 5.761710 3.424125 5.733870 4.209805 1.345974 22 C 1.710804 6.009262 10.137251 5.033423 5.796699 23 C 7.476915 3.595440 1.343694 4.997518 4.860618 24 C 3.976326 7.674774 11.130176 5.174515 6.767860 25 C 6.932655 5.050707 6.174674 4.066193 2.089593 26 C 4.689397 8.730250 12.415346 6.490004 7.788790 27 C 4.984997 8.156028 11.108291 5.006497 7.045321 28 C 6.064284 10.020634 13.530092 7.445481 8.879891 29 C 6.297778 9.522914 12.336075 6.188794 8.233019 30 C 6.764825 10.386384 13.502844 7.323351 9.087316 31 C 8.183860 11.779031 14.765090 8.560721 10.357018 32 H 2.793185 2.388806 6.097610 3.302653 4.045341 33 H 3.174458 3.894024 7.418531 2.542774 2.078431 34 H 3.155213 2.314460 6.435546 3.353767 2.058519 35 H 4.440752 4.968259 6.906956 2.515539 5.196846 36 H 4.847195 3.928347 5.436127 3.117331 5.125962 37 H 3.965662 4.660844 7.073214 3.838188 5.918670 38 H 5.099599 4.559123 6.332670 0.973967 2.529030 39 H 6.395851 4.494980 4.500671 2.337525 3.883550 40 H 6.948288 2.579077 2.611054 5.840301 5.014480 41 H 8.316996 5.198232 2.598816 4.765884 5.405778 42 H 5.632554 2.984330 5.762731 4.855771 2.130929 43 H 2.444519 6.812413 11.094657 6.063089 6.585501 44 H 7.886346 6.053586 6.604129 4.670305 3.130572 45 H 4.406972 8.660040 12.625507 6.924857 7.890607 46 H 4.926208 7.572647 10.208608 4.169106 6.506353 47 H 6.758328 10.857061 14.510118 8.454453 9.719602 48 H 7.127284 10.031566 12.481226 6.410659 8.651287 6 7 8 9 10 6 N 0.000000 7 N 5.279650 0.000000 8 N 7.119888 2.269591 0.000000 9 N 7.619921 11.139788 13.281078 0.000000 10 C 3.257702 2.981584 4.402307 10.466432 0.000000 11 C 2.489379 4.477537 5.835644 10.056559 1.558385 12 C 3.654653 2.431117 3.608298 10.595910 1.545997 13 C 4.679677 3.328149 4.134397 11.883217 1.529517 14 C 2.976230 5.405965 6.876741 10.041083 2.541456 15 C 1.300923 4.945052 6.488123 8.878055 2.539166 16 C 5.547499 4.135779 4.249802 12.990380 2.566823 17 C 5.484108 3.633160 4.471199 12.255555 2.548200 18 C 1.377779 6.114887 7.900259 6.863782 4.426720 19 C 6.872057 5.022621 4.693577 14.277989 3.858938 20 C 6.819276 4.605096 4.895997 13.599715 3.841277 21 C 6.171177 2.211233 1.324906 12.719773 3.513117 22 C 2.318548 6.444604 7.932038 7.766235 4.747367 23 C 7.395623 5.194980 4.980992 14.530439 4.325478 24 C 2.452186 6.932985 8.882228 5.399946 5.564513 25 C 6.590952 1.328008 1.355485 12.331328 4.068597 26 C 3.742299 7.996435 9.860228 4.835595 6.806813 27 C 2.836022 6.968325 9.089903 4.836687 5.714430 28 C 4.878469 8.938657 10.893857 3.515207 7.933673 29 C 4.220577 8.027976 10.199137 3.515144 7.014762 30 C 5.078318 8.960526 11.057723 2.592985 8.032763 31 C 6.468732 10.132854 12.260376 1.169342 9.358351 32 H 3.324271 4.946258 5.916424 10.937780 2.137774 33 H 3.103761 2.718274 4.223797 9.640958 2.161171 34 H 4.057103 3.308805 3.924404 11.186161 2.202409 35 H 2.749558 5.343191 7.080182 9.268232 2.815291 36 H 4.022877 5.497110 6.755014 11.011628 2.758752 37 H 3.185015 6.416077 7.838017 10.017991 3.494515 38 H 3.845724 2.037754 4.125941 9.892014 1.933494 39 H 5.241987 3.563976 4.838317 11.545575 2.714672 40 H 7.613691 5.832342 5.190642 15.122990 4.720378 41 H 7.550961 5.204574 5.522784 13.996838 4.713188 42 H 6.473060 3.238585 2.155582 13.270845 3.897788 43 H 3.361526 7.264481 8.653046 7.725862 5.755195 44 H 7.320107 2.102254 2.148145 12.593261 4.909670 45 H 4.100786 8.252678 9.948711 5.638929 7.041126 46 H 2.458542 6.360790 8.523003 5.655835 4.996245 47 H 5.844608 9.814820 11.702960 3.496393 8.886542 48 H 4.852499 8.302679 10.534638 3.496000 7.390245 11 12 13 14 15 11 C 0.000000 12 C 2.545466 0.000000 13 C 2.524940 2.527396 0.000000 14 C 1.524841 3.896848 3.049623 0.000000 15 C 1.501293 2.897692 3.862526 2.487268 0.000000 16 C 3.176602 3.076949 1.395011 3.827297 4.501468 17 C 3.559325 3.649216 1.396597 3.589362 4.894163 18 C 3.667559 4.458376 5.895398 4.266332 2.218568 19 C 4.456263 4.380697 2.452186 4.847655 5.840576 20 C 4.739006 4.806924 2.440975 4.652155 6.153905 21 C 4.798376 2.532397 3.406353 5.983822 5.407079 22 C 3.907438 4.480981 6.148363 4.791832 2.435487 23 C 5.077013 5.075562 2.796027 5.167559 6.526843 24 C 4.931579 5.632445 7.048094 5.294526 3.579630 25 C 5.597857 3.472246 4.016915 6.503955 6.179678 26 C 6.159746 6.683213 8.310079 6.609542 4.722042 27 C 5.224496 6.029988 7.126913 5.283118 4.130022 28 C 7.354851 7.859002 9.433897 7.669541 5.972091 29 C 6.588099 7.309632 8.405606 6.555505 5.514329 30 C 7.547699 8.142885 9.485186 7.654399 6.312262 31 C 8.919237 9.480422 10.790651 8.950665 7.718748 32 H 1.096018 2.803663 2.642917 2.151817 2.110121 33 H 2.852350 1.093810 3.456355 4.183706 2.640997 34 H 2.732777 1.090746 2.895123 4.204776 3.049702 35 H 2.161185 4.179254 3.506026 1.090926 2.746188 36 H 2.167837 4.228572 2.674031 1.093009 3.441212 37 H 2.163482 4.700699 4.000991 1.092182 2.729417 38 H 3.221603 2.432230 2.694517 3.766151 3.741516 39 H 3.739837 3.894854 2.131108 3.587562 4.907708 40 H 5.174130 5.056582 3.427940 5.636752 6.491972 41 H 5.618733 5.720173 3.426252 5.352113 7.005799 42 H 4.940652 2.866581 3.709028 6.204634 5.547792 43 H 4.942950 5.333039 7.142072 5.843157 3.496116 44 H 6.457983 4.455402 4.811916 7.233558 7.034584 45 H 6.338028 6.753246 8.534397 6.951448 4.843552 46 H 4.578052 5.526685 6.324982 4.472532 3.730135 47 H 8.292565 8.712010 10.397693 8.665129 6.866553 48 H 7.057793 7.818318 8.694039 6.854611 6.150529 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653887 6.785350 0.000000 19 C 1.384989 2.785584 8.012445 0.000000 20 C 2.757497 1.391057 8.125198 2.427149 0.000000 21 C 3.399026 4.131241 6.917784 4.112326 4.745682 22 C 6.645595 7.238916 1.376678 8.006536 8.517631 23 C 2.366426 2.386010 8.639932 1.387430 1.386646 24 C 7.938693 7.779249 1.463962 9.285190 9.147433 25 C 4.562720 4.131821 7.411368 5.152745 4.763120 26 C 9.122158 9.109041 2.503590 10.488531 10.478982 27 C 8.191468 7.620024 2.481840 9.479090 8.979229 28 C 10.333689 10.122163 3.772647 11.689520 11.501060 29 C 9.518734 8.799609 3.758917 10.789106 10.146756 30 C 10.521130 9.992197 4.270816 11.835562 11.359076 31 C 11.870320 11.217240 5.694447 13.169439 12.572547 32 H 2.771301 3.856087 4.307696 4.001552 4.829610 33 H 4.134194 4.467268 3.692028 5.457968 5.719539 34 H 2.953360 4.201393 4.716107 4.239030 5.204120 35 H 4.544617 3.779664 4.081611 5.561909 4.936915 36 H 3.357025 2.962460 5.333609 4.140379 3.811107 37 H 4.560669 4.594534 4.286419 5.524524 5.548493 38 H 3.974847 2.858056 4.932654 5.022717 4.170006 39 H 3.352422 1.084785 6.559287 3.870325 2.148881 40 H 2.153668 3.868285 8.677596 1.082755 3.412664 41 H 3.841073 2.165449 8.884050 3.401888 1.083673 42 H 3.305180 4.624148 7.152814 3.949710 5.125237 43 H 7.558237 8.270723 2.221217 8.910853 9.537967 44 H 5.443799 4.661221 8.146315 5.908893 5.176162 45 H 9.206431 9.462809 2.733778 10.581831 10.813075 46 H 7.463061 6.700421 2.673442 8.698901 8.038785 47 H 11.246799 11.134117 4.648103 12.614313 12.514482 48 H 9.889677 8.921605 4.628624 11.101115 10.228729 21 22 23 24 25 21 C 0.000000 22 C 6.824626 0.000000 23 C 4.714877 8.827906 0.000000 24 C 8.019059 2.532347 9.799572 0.000000 25 C 2.087297 7.662503 5.218628 8.236290 0.000000 26 C 8.982835 3.011206 11.079911 1.404410 9.261538 27 C 8.365718 3.777777 9.800776 1.403904 8.272638 28 C 10.106090 4.393955 12.196940 2.426290 10.190012 29 C 9.559856 4.954418 11.042509 2.426417 9.296412 30 C 10.377179 5.211018 12.189030 2.806962 10.213634 31 C 11.650147 6.610260 13.463171 4.230605 11.351850 32 H 4.769707 4.221148 4.861147 5.680602 5.927292 33 H 3.262331 3.774890 6.107300 4.761378 3.893055 34 H 2.650738 4.425788 5.191596 6.025243 4.134989 35 H 6.310698 4.896761 5.695589 4.863092 6.503065 36 H 5.951692 5.809912 4.302837 6.362197 6.445387 37 H 6.866105 4.715504 5.934951 5.296978 7.529205 38 H 3.741748 5.586498 5.067177 5.676229 3.228798 39 H 4.616540 7.203194 3.373874 7.385913 4.194222 40 H 4.578108 8.525140 2.162744 10.011697 5.861699 41 H 5.571290 9.383273 2.144650 9.808314 5.259971 42 H 1.081430 6.864845 4.812519 8.363082 3.148421 43 H 7.538597 1.080720 9.795563 2.938457 8.438866 44 H 3.131763 8.506043 5.763145 8.845670 1.080982 45 H 8.995364 2.704017 11.293950 2.164095 9.481799 46 H 7.842727 4.050068 8.921740 2.147703 7.664514 47 H 10.904304 5.050966 13.173184 3.409812 11.038598 48 H 9.992988 5.899746 11.223320 3.410220 9.538122 26 27 28 29 30 26 C 0.000000 27 C 2.414672 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413547 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451338 2.451124 1.423643 32 H 6.801960 6.137738 8.069464 7.516036 8.390644 33 H 5.742487 5.216759 6.887406 6.454256 7.205136 34 H 6.971791 6.616489 8.235068 7.935985 8.671244 35 H 6.239844 4.593140 7.167714 5.783751 6.980465 36 H 7.689994 6.282773 8.736609 7.521586 8.670988 37 H 6.526379 5.378710 7.589461 6.623796 7.639707 38 H 6.927725 5.482798 7.829157 6.578795 7.684045 39 H 8.744240 7.052939 9.651369 8.142725 9.391213 40 H 11.158583 10.308344 12.406362 11.644498 12.638334 41 H 11.167025 9.506365 12.115257 10.596472 11.863347 42 H 9.269387 8.850704 10.468092 10.098342 10.855373 43 H 2.894856 4.318149 4.228103 5.310785 5.281853 44 H 9.870505 8.750465 10.700525 9.672252 10.616367 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409795 2.159240 48 H 3.873439 2.147828 3.409826 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786168 0.000000 33 H 8.530966 3.315230 0.000000 34 H 10.047067 2.567207 1.776822 0.000000 35 H 8.214206 3.060513 4.280250 4.712561 0.000000 36 H 9.940683 2.497782 4.738661 4.516091 1.773323 37 H 8.930799 2.487943 4.910568 4.842841 1.770695 38 H 8.870521 4.030634 2.557359 3.492486 3.461172 39 H 10.549664 4.305676 4.500240 4.653852 3.453437 40 H 13.997654 4.536001 6.138883 4.709522 6.446190 41 H 13.014113 5.804622 6.568207 6.207189 5.488183 42 H 12.172442 4.674202 3.657373 2.545497 6.692571 43 H 6.609615 5.157800 4.583579 5.180770 5.961904 44 H 11.671840 6.869488 4.780987 5.186960 7.117243 45 H 4.580365 6.830518 5.824394 6.882670 6.739036 46 H 4.594839 5.572524 4.840367 6.201803 3.669542 47 H 2.673761 8.947238 7.716829 9.024028 8.208556 48 H 2.673193 8.047495 7.021786 8.535900 5.966356 36 37 38 39 40 36 H 0.000000 37 H 1.771270 0.000000 38 H 3.964362 4.802806 0.000000 39 H 3.107983 4.641808 2.385879 0.000000 40 H 4.956464 6.190350 5.998991 4.952997 0.000000 41 H 4.475312 6.242068 4.722691 2.500231 4.299877 42 H 6.160990 6.978191 4.551809 5.273542 4.177870 43 H 6.856570 5.697672 6.559362 8.254832 9.363563 44 H 7.137228 8.291122 3.750950 4.562962 6.646442 45 H 8.032314 6.815366 7.360441 9.209351 11.165680 46 H 5.408041 4.678815 4.694872 6.081985 9.576653 47 H 9.741972 8.543623 8.813220 10.689344 13.294463 48 H 7.738175 6.975510 6.762327 8.164587 12.010665 41 42 43 44 45 41 H 0.000000 42 H 6.039913 0.000000 43 H 10.422507 7.513066 0.000000 44 H 5.471059 4.164745 9.284385 0.000000 45 H 11.575489 9.169041 2.216950 10.164455 0.000000 46 H 8.516728 8.377306 4.798564 8.118689 4.297204 47 H 13.151467 11.225565 4.672041 11.553850 2.455237 48 H 10.573348 10.608219 6.336071 9.815610 4.958976 46 47 48 46 H 0.000000 47 H 4.958227 0.000000 48 H 2.479996 4.304835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935932 0.0606234 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3330863356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1023. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3124 592. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000692 -0.000003933 -0.000002038 2 9 -0.000000375 -0.000003150 -0.000002392 3 9 0.000000460 0.000002189 -0.000003035 4 8 0.000000295 0.000001952 0.000000796 5 7 -0.000000125 -0.000001808 0.000003149 6 7 -0.000000061 -0.000000272 -0.000001191 7 7 0.000000009 0.000000366 0.000004558 8 7 -0.000000251 -0.000001448 0.000005140 9 7 0.000000472 0.000003368 0.000003250 10 6 0.000000332 0.000000005 -0.000000433 11 6 -0.000000066 -0.000000474 -0.000002580 12 6 -0.000000411 -0.000001898 0.000001348 13 6 -0.000000144 0.000000553 -0.000001209 14 6 0.000000325 0.000001474 -0.000004213 15 6 -0.000000079 -0.000001770 -0.000001948 16 6 -0.000000181 -0.000001093 -0.000002093 17 6 0.000000347 0.000002844 -0.000000946 18 6 -0.000000326 -0.000001327 -0.000000656 19 6 0.000000146 -0.000000495 -0.000002673 20 6 0.000000430 0.000003395 -0.000001488 21 6 -0.000000526 -0.000002726 0.000003338 22 6 -0.000000367 -0.000004402 -0.000001117 23 6 0.000000200 0.000001741 -0.000002630 24 6 -0.000000045 -0.000000547 0.000000180 25 6 -0.000000516 0.000000073 0.000005629 26 6 -0.000000180 -0.000001937 0.000000702 27 6 0.000000256 0.000001770 0.000000274 28 6 -0.000000154 -0.000000918 0.000001477 29 6 0.000000406 0.000002769 0.000001301 30 6 0.000000284 0.000001482 0.000001692 31 6 -0.000000117 0.000002429 0.000002598 32 1 -0.000000104 -0.000001797 -0.000003521 33 1 -0.000000305 -0.000002071 0.000002092 34 1 -0.000000435 -0.000003568 0.000000407 35 1 0.000000492 0.000002933 -0.000003146 36 1 0.000000458 0.000002290 -0.000004577 37 1 0.000000305 0.000001171 -0.000005625 38 1 0.000000316 0.000002112 0.000002213 39 1 0.000000556 0.000004101 -0.000000105 40 1 -0.000000179 -0.000001848 -0.000003502 41 1 0.000000733 0.000005099 -0.000001327 42 1 -0.000000601 -0.000004228 0.000002462 43 1 -0.000000651 -0.000005407 -0.000000937 44 1 -0.000000005 0.000001343 0.000006981 45 1 -0.000000526 -0.000003771 0.000000376 46 1 0.000000388 0.000002783 0.000000098 47 1 -0.000000344 -0.000001964 0.000001814 48 1 0.000000556 0.000004613 0.000001504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006981 RMS 0.000002183 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 0.000000069 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 DE= -1.41D-11 DEPred=-1.15D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 4.27D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 0 0 0 Eigenvalues --- 0.00117 0.00217 0.00278 0.00491 0.00551 Eigenvalues --- 0.00618 0.00989 0.01321 0.01489 0.01528 Eigenvalues --- 0.01633 0.01804 0.01881 0.02030 0.02042 Eigenvalues --- 0.02115 0.02123 0.02134 0.02149 0.02171 Eigenvalues --- 0.02172 0.02197 0.02207 0.02212 0.02232 Eigenvalues --- 0.02240 0.02256 0.02263 0.02273 0.02399 Eigenvalues --- 0.02464 0.02496 0.02774 0.02948 0.03930 Eigenvalues --- 0.04290 0.04876 0.05055 0.05460 0.05633 Eigenvalues --- 0.05643 0.05696 0.05873 0.06067 0.06925 Eigenvalues --- 0.07925 0.08021 0.08282 0.09339 0.12489 Eigenvalues --- 0.14698 0.15584 0.15913 0.15991 0.15999 Eigenvalues --- 0.16001 0.16002 0.16006 0.16013 0.16023 Eigenvalues --- 0.16039 0.16064 0.16127 0.16334 0.16990 Eigenvalues --- 0.17857 0.19397 0.19884 0.20887 0.21955 Eigenvalues --- 0.22535 0.22806 0.23397 0.23841 0.24023 Eigenvalues --- 0.24167 0.24241 0.24764 0.24944 0.24966 Eigenvalues --- 0.24990 0.25366 0.25683 0.26020 0.26943 Eigenvalues --- 0.27692 0.28464 0.29475 0.30355 0.31992 Eigenvalues --- 0.32744 0.33374 0.33976 0.34101 0.34399 Eigenvalues --- 0.34472 0.34531 0.34652 0.34974 0.35289 Eigenvalues --- 0.35362 0.35380 0.35452 0.35543 0.35645 Eigenvalues --- 0.35712 0.35840 0.35920 0.36340 0.36984 Eigenvalues --- 0.37288 0.41453 0.41631 0.42018 0.42292 Eigenvalues --- 0.43107 0.43588 0.44976 0.45193 0.46241 Eigenvalues --- 0.46693 0.46826 0.47086 0.47283 0.47614 Eigenvalues --- 0.48023 0.48588 0.49544 0.50685 0.51312 Eigenvalues --- 0.52163 0.53221 0.54377 0.55493 0.59079 Eigenvalues --- 0.61760 0.63491 1.22208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.28094845D-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= 1.17050610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 0.00000 0.00000 0.00000 0.00000 3.31893 R2 3.23295 0.00000 0.00000 0.00000 0.00000 3.23295 R3 2.56534 -0.00000 0.00000 0.00000 0.00000 2.56534 R4 2.53921 -0.00000 0.00000 -0.00000 -0.00000 2.53921 R5 2.66762 -0.00000 0.00000 -0.00000 -0.00000 2.66762 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57190 0.00000 0.00000 0.00000 0.00000 2.57190 R8 2.73746 0.00000 0.00000 0.00000 0.00000 2.73746 R9 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R10 2.45839 -0.00000 0.00000 -0.00000 -0.00000 2.45839 R11 2.60363 0.00000 0.00000 0.00000 0.00000 2.60363 R12 2.50957 0.00000 0.00000 0.00000 0.00000 2.50957 R13 2.50371 0.00000 0.00000 0.00000 0.00000 2.50371 R14 2.56150 -0.00000 0.00000 -0.00000 -0.00000 2.56150 R15 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 R16 2.94492 -0.00000 0.00000 -0.00000 -0.00000 2.94492 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R19 2.88153 0.00000 0.00000 0.00000 0.00000 2.88153 R20 2.83703 0.00000 0.00000 0.00000 0.00000 2.83703 R21 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 R22 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R23 2.06121 -0.00000 0.00000 -0.00000 -0.00000 2.06121 R24 2.63619 0.00000 0.00000 0.00000 0.00000 2.63619 R25 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 R29 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R30 2.62872 0.00000 0.00000 0.00000 0.00000 2.62872 R31 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R32 2.60154 0.00000 0.00000 -0.00000 -0.00000 2.60154 R33 2.76649 0.00000 0.00000 0.00000 0.00000 2.76649 R34 2.62186 0.00000 0.00000 0.00000 0.00000 2.62186 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R39 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R40 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R41 2.65299 0.00000 0.00000 0.00000 0.00000 2.65299 R42 2.04276 -0.00000 0.00000 -0.00000 -0.00000 2.04276 R43 2.61432 -0.00000 0.00000 0.00000 0.00000 2.61432 R44 2.05150 -0.00000 0.00000 -0.00000 -0.00000 2.05150 R45 2.61660 -0.00000 0.00000 -0.00000 -0.00000 2.61660 R46 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R47 2.65458 0.00000 0.00000 -0.00000 -0.00000 2.65458 R48 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R49 2.65228 -0.00000 0.00000 -0.00000 -0.00000 2.65228 R50 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R51 2.69029 -0.00000 0.00000 -0.00000 -0.00000 2.69029 A1 1.55751 -0.00000 0.00000 -0.00000 -0.00000 1.55751 A2 1.86488 0.00000 0.00000 0.00000 0.00000 1.86488 A3 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A4 1.91190 -0.00000 0.00000 -0.00000 -0.00000 1.91190 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95131 0.00000 0.00000 0.00000 0.00000 1.95131 A7 1.77993 0.00000 0.00000 0.00000 0.00000 1.77993 A8 1.78517 -0.00000 0.00000 -0.00000 -0.00000 1.78517 A9 1.86447 -0.00000 0.00000 -0.00000 -0.00000 1.86447 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93328 0.00000 0.00000 0.00000 0.00000 1.93329 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.91470 -0.00000 0.00000 -0.00000 -0.00000 1.91470 A14 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A15 1.93779 0.00000 0.00000 0.00000 0.00000 1.93779 A16 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A17 1.84964 -0.00000 0.00000 0.00000 0.00000 1.84964 A18 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A19 1.90738 -0.00000 0.00000 0.00000 0.00000 1.90738 A20 1.87874 0.00000 0.00000 -0.00000 -0.00000 1.87874 A21 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A22 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A23 1.87592 -0.00000 0.00000 0.00000 0.00000 1.87592 A24 1.89711 -0.00000 0.00000 0.00000 0.00000 1.89711 A25 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95713 A26 1.89979 0.00000 0.00000 -0.00000 -0.00000 1.89979 A27 2.14087 -0.00000 0.00000 -0.00000 -0.00000 2.14087 A28 2.11268 0.00000 0.00000 0.00000 0.00000 2.11268 A29 2.02959 -0.00000 0.00000 -0.00000 -0.00000 2.02959 A30 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A31 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A32 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A33 1.89509 0.00000 0.00000 0.00000 0.00000 1.89509 A34 1.89202 0.00000 0.00000 0.00000 0.00000 1.89202 A35 1.89028 0.00000 0.00000 0.00000 0.00000 1.89028 A36 1.98681 -0.00000 0.00000 -0.00000 -0.00000 1.98681 A37 2.11149 0.00000 0.00000 0.00000 0.00000 2.11149 A38 2.18487 -0.00000 0.00000 -0.00000 -0.00000 2.18487 A39 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 A40 2.04515 -0.00000 0.00000 -0.00000 -0.00000 2.04515 A41 2.16052 0.00000 0.00000 0.00000 0.00000 2.16052 A42 2.13351 0.00000 0.00000 0.00000 0.00000 2.13351 A43 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 A44 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A45 2.00101 -0.00000 0.00000 -0.00000 -0.00000 2.00101 A46 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A47 2.20068 -0.00000 0.00000 0.00000 0.00000 2.20068 A48 2.04556 0.00000 0.00000 0.00000 0.00000 2.04556 A49 2.11302 0.00000 0.00000 0.00000 0.00000 2.11302 A50 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A51 2.06657 -0.00000 0.00000 0.00000 0.00000 2.06657 A52 2.12233 -0.00000 0.00000 0.00000 0.00000 2.12233 A53 2.09429 0.00000 0.00000 -0.00000 -0.00000 2.09429 A54 1.93161 0.00000 0.00000 0.00000 0.00000 1.93161 A55 2.13622 -0.00000 0.00000 -0.00000 -0.00000 2.13622 A56 2.21531 -0.00000 0.00000 0.00000 0.00000 2.21531 A57 1.92810 -0.00000 0.00000 0.00000 0.00000 1.92810 A58 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 A59 2.25061 -0.00000 0.00000 -0.00000 -0.00000 2.25061 A60 2.06826 -0.00000 0.00000 -0.00000 -0.00000 2.06826 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13062 -0.00000 0.00000 -0.00000 -0.00000 2.13062 A63 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A64 2.09163 0.00000 0.00000 -0.00000 -0.00000 2.09163 A65 2.06987 0.00000 0.00000 -0.00000 -0.00000 2.06987 A66 2.01591 0.00000 0.00000 -0.00000 -0.00000 2.01591 A67 2.11535 -0.00000 0.00000 -0.00000 -0.00000 2.11535 A68 2.15189 0.00000 0.00000 0.00000 0.00000 2.15189 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09734 0.00000 0.00000 -0.00000 -0.00000 2.09734 A71 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A72 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A73 2.07290 0.00000 0.00000 -0.00000 -0.00000 2.07290 A74 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A75 2.09280 -0.00000 0.00000 -0.00000 -0.00000 2.09280 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09322 0.00000 0.00000 -0.00000 -0.00000 2.09322 A79 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A80 2.08920 0.00000 0.00000 0.00000 0.00000 2.08920 A81 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14213 0.00000 0.00000 -0.00000 -0.00000 3.14213 D1 0.00790 -0.00000 0.00000 -0.00001 -0.00001 0.00789 D2 -3.12858 -0.00000 0.00000 -0.00000 -0.00000 -3.12858 D3 -0.00654 0.00000 0.00000 0.00001 0.00001 -0.00653 D4 -3.13680 0.00000 0.00000 0.00000 0.00000 -3.13680 D5 -2.87604 0.00000 0.00000 0.00001 0.00001 -2.87604 D6 -0.80097 -0.00000 0.00000 0.00000 0.00000 -0.80096 D7 1.32263 0.00000 0.00000 0.00000 0.00000 1.32263 D8 3.00390 -0.00000 0.00000 -0.00000 -0.00000 3.00390 D9 0.01626 -0.00000 0.00000 -0.00000 -0.00000 0.01626 D10 -1.03711 -0.00000 0.00000 -0.00000 -0.00000 -1.03712 D11 1.04769 0.00000 0.00000 -0.00000 -0.00000 1.04769 D12 3.10285 -0.00000 0.00000 -0.00000 -0.00000 3.10285 D13 1.91488 -0.00000 0.00000 -0.00000 -0.00000 1.91488 D14 -2.28350 0.00000 0.00000 -0.00000 -0.00000 -2.28350 D15 -0.22834 -0.00000 0.00000 -0.00000 -0.00000 -0.22834 D16 -0.02309 -0.00000 0.00000 -0.00000 -0.00000 -0.02309 D17 3.12813 0.00000 0.00000 0.00000 0.00000 3.12813 D18 -2.99026 -0.00000 0.00000 -0.00000 -0.00000 -2.99026 D19 0.16096 -0.00000 0.00000 0.00000 0.00000 0.16096 D20 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D21 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D22 0.00165 0.00000 0.00000 0.00000 0.00000 0.00166 D23 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D24 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D25 3.12805 -0.00000 0.00000 -0.00000 -0.00000 3.12805 D26 0.01851 0.00000 0.00000 0.00000 0.00000 0.01851 D27 -3.13325 0.00000 0.00000 0.00000 0.00000 -3.13325 D28 -0.00832 -0.00000 0.00000 -0.00000 -0.00000 -0.00832 D29 -3.14101 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1.25196 -0.00000 0.00000 -0.00000 -0.00000 1.25196 D48 -3.05296 -0.00000 0.00000 -0.00000 -0.00000 -3.05296 D49 0.07849 -0.00000 0.00000 -0.00000 -0.00000 0.07848 D50 1.17617 -0.00000 0.00000 -0.00000 -0.00000 1.17617 D51 -1.97557 -0.00000 0.00000 -0.00000 -0.00000 -1.97557 D52 -0.94733 0.00000 0.00000 -0.00000 -0.00000 -0.94734 D53 2.18411 0.00000 0.00000 -0.00000 -0.00000 2.18411 D54 1.11785 -0.00000 0.00000 0.00000 0.00000 1.11785 D55 -0.98053 -0.00000 0.00000 0.00000 0.00000 -0.98053 D56 -3.07412 -0.00000 0.00000 0.00000 0.00000 -3.07412 D57 -1.06642 0.00000 0.00000 0.00000 0.00000 -1.06642 D58 3.11839 0.00000 0.00000 0.00000 0.00000 3.11839 D59 1.02479 0.00000 0.00000 0.00000 0.00000 1.02479 D60 -3.13122 0.00000 0.00000 0.00000 0.00000 -3.13122 D61 1.05359 0.00000 0.00000 0.00000 0.00000 1.05359 D62 -1.04000 0.00000 0.00000 0.00000 0.00000 -1.04000 D63 1.78150 -0.00000 0.00000 -0.00001 -0.00001 1.78150 D64 -1.35436 0.00000 0.00000 -0.00000 -0.00000 -1.35436 D65 -2.32865 -0.00000 0.00000 -0.00001 -0.00001 -2.32866 D66 0.81867 0.00000 0.00000 -0.00000 -0.00000 0.81867 D67 -0.24646 -0.00000 0.00000 -0.00001 -0.00001 -0.24646 D68 2.90086 0.00000 0.00000 -0.00000 -0.00000 2.90086 D69 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00037 D70 3.12866 -0.00000 0.00000 -0.00000 -0.00000 3.12866 D71 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D72 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D73 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D74 0.01637 0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D76 -3.13475 0.00000 0.00000 0.00000 0.00000 -3.13475 D77 3.13229 -0.00000 0.00000 -0.00000 -0.00000 3.13229 D78 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D79 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D80 -3.13555 0.00000 0.00000 0.00000 0.00000 -3.13555 D81 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D82 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D83 3.13645 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D84 -0.00518 0.00000 0.00000 -0.00000 -0.00000 -0.00518 D85 0.00432 -0.00000 0.00000 -0.00001 -0.00001 0.00431 D86 3.13338 -0.00000 0.00000 -0.00000 -0.00000 3.13337 D87 -3.13349 -0.00000 0.00000 -0.00001 -0.00001 -3.13350 D88 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D89 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D90 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D91 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00297 D92 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D93 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D94 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D95 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D96 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D97 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D98 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D99 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D101 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D102 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D104 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D105 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D106 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D107 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D108 -3.13964 -0.00000 0.00000 0.00000 0.00000 -3.13963 D109 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D110 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D111 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D112 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D113 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D114 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D115 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D116 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D117 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D121 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D122 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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=-8.875973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758130 -1.461501 2.590176 2 9 0 -3.559832 -1.035959 1.723937 3 9 0 -6.950506 -0.992189 -1.512418 4 8 0 -0.808636 0.392198 -1.201004 5 7 0 -2.250436 1.997198 0.861964 6 7 0 1.599330 -1.025360 0.197305 7 7 0 -2.027244 2.788610 -0.222543 8 7 0 -3.931171 3.411752 0.844133 9 7 0 8.790206 0.597608 -1.731550 10 6 0 -1.522901 -0.147845 -0.109713 11 6 0 -0.843114 -1.503831 0.247717 12 6 0 -1.422198 0.829617 1.083825 13 6 0 -2.986265 -0.387590 -0.484561 14 6 0 -0.759062 -2.412510 -0.973912 15 6 0 0.515599 -1.312844 0.857064 16 6 0 -3.939059 -0.818668 0.438700 17 6 0 -3.441162 -0.170000 -1.786946 18 6 0 2.687844 -0.897231 1.032168 19 6 0 -5.272381 -1.028816 0.128400 20 6 0 -4.768619 -0.368610 -2.152259 21 6 0 -3.391848 2.374415 1.467382 22 6 0 2.414656 -1.097114 2.366581 23 6 0 -5.662828 -0.795947 -1.182434 24 6 0 3.995917 -0.576527 0.458340 25 6 0 -3.064378 3.616824 -0.177608 26 6 0 5.137623 -0.435938 1.264013 27 6 0 4.126782 -0.403078 -0.928648 28 6 0 6.368420 -0.134541 0.708856 29 6 0 5.353369 -0.101601 -1.495955 30 6 0 6.487465 0.035258 -0.680494 31 6 0 7.751762 0.344278 -1.257398 32 1 0 -1.483464 -1.972235 1.003894 33 1 0 -0.381306 1.148958 1.188642 34 1 0 -1.746024 0.371076 2.019028 35 1 0 -0.116234 -1.966653 -1.734242 36 1 0 -1.750224 -2.572453 -1.405980 37 1 0 -0.344103 -3.384460 -0.698261 38 1 0 -1.063845 1.329648 -1.269319 39 1 0 -2.719606 0.159463 -2.526925 40 1 0 -5.976161 -1.358935 0.882107 41 1 0 -5.110174 -0.197538 -3.166370 42 1 0 -3.773552 1.874731 2.347216 43 1 0 3.088280 -1.060502 3.210883 44 1 0 -3.186862 4.401173 -0.911309 45 1 0 5.065361 -0.563492 2.339676 46 1 0 3.246587 -0.509185 -1.553276 47 1 0 7.243617 -0.028661 1.341006 48 1 0 5.443843 0.029824 -2.569109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424506 0.000000 3 F 8.744976 4.687492 0.000000 4 O 4.501556 4.261924 6.303656 0.000000 5 N 4.899060 3.414316 6.055145 2.985071 0.000000 6 N 2.573649 5.380304 8.719171 3.124586 4.939466 7 N 5.808024 4.556856 6.340089 2.860975 1.360993 8 N 6.984755 4.549074 5.836472 4.801095 2.196850 9 N 9.350480 12.927968 15.822309 9.615687 11.427202 10 C 3.770703 2.880991 5.669162 1.411643 2.464685 11 C 2.837762 3.127089 6.376526 2.386400 3.822964 12 C 3.503162 2.908538 6.373511 2.405876 1.448602 13 C 4.962640 2.372093 4.139714 2.421452 2.835805 14 C 3.988611 4.125239 6.375051 2.814324 5.004015 15 C 1.756303 4.175796 7.839642 2.982685 4.313624 16 C 5.206311 1.357521 3.592462 3.735555 3.310544 17 C 6.201712 3.618048 3.614810 2.754921 3.623714 18 C 2.543538 6.287388 9.969038 4.344543 5.726543 19 C 6.527987 2.340643 2.347282 4.869457 4.339012 20 C 7.364106 4.114780 2.357727 4.143088 4.585175 21 C 5.761704 3.424133 5.733871 4.209804 1.345974 22 C 1.710804 6.009263 10.137253 5.033421 5.796699 23 C 7.476915 3.595440 1.343694 4.997521 4.860622 24 C 3.976326 7.674774 11.130177 5.174512 6.767858 25 C 6.932646 5.050716 6.174683 4.066193 2.089593 26 C 4.689398 8.730251 12.415347 6.490001 7.788788 27 C 4.984997 8.156027 11.108291 5.006495 7.045319 28 C 6.064284 10.020635 13.530093 7.445479 8.879889 29 C 6.297779 9.522913 12.336075 6.188791 8.233018 30 C 6.764825 10.386384 13.502844 7.323348 9.087315 31 C 8.183860 11.779031 14.765090 8.560718 10.357017 32 H 2.793186 2.388803 6.097612 3.302653 4.045342 33 H 3.174446 3.894025 7.418532 2.542774 2.078431 34 H 3.155209 2.314460 6.435544 3.353766 2.058519 35 H 4.440753 4.968256 6.906957 2.515540 5.196847 36 H 4.847198 3.928343 5.436129 3.117333 5.125963 37 H 3.965667 4.660839 7.073215 3.838189 5.918670 38 H 5.099589 4.559126 6.332677 0.973967 2.529029 39 H 6.395850 4.494979 4.500671 2.337528 3.883549 40 H 6.948288 2.579077 2.611053 5.840303 5.014486 41 H 8.316996 5.198232 2.598816 4.765887 5.405778 42 H 5.632550 2.984337 5.762728 4.855769 2.130929 43 H 2.444519 6.812415 11.094659 6.063088 6.585502 44 H 7.886337 6.053596 6.604142 4.670306 3.130572 45 H 4.406973 8.660041 12.625509 6.924853 7.890605 46 H 4.926208 7.572646 10.208608 4.169104 6.506351 47 H 6.758328 10.857062 14.510119 8.454450 9.719601 48 H 7.127285 10.031565 12.481226 6.410657 8.651286 6 7 8 9 10 6 N 0.000000 7 N 5.279647 0.000000 8 N 7.119886 2.269591 0.000000 9 N 7.619921 11.139785 13.281076 0.000000 10 C 3.257701 2.981586 4.402308 10.466433 0.000000 11 C 2.489379 4.477539 5.835645 10.056560 1.558385 12 C 3.654653 2.431117 3.608298 10.595912 1.545997 13 C 4.679677 3.328155 4.134401 11.883218 1.529518 14 C 2.976231 5.405968 6.876743 10.041083 2.541456 15 C 1.300923 4.945050 6.488122 8.878055 2.539166 16 C 5.547499 4.135787 4.249811 12.990381 2.566823 17 C 5.484109 3.633166 4.471201 12.255556 2.548201 18 C 1.377779 6.114881 7.900256 6.863782 4.426719 19 C 6.872057 5.022630 4.693587 14.277990 3.858939 20 C 6.819277 4.605103 4.896000 13.599717 3.841278 21 C 6.171176 2.211233 1.324906 12.719773 3.513117 22 C 2.318548 6.444601 7.932038 7.766234 4.747367 23 C 7.395623 5.194989 4.980998 14.530441 4.325479 24 C 2.452187 6.932980 8.882225 5.399946 5.564512 25 C 6.590948 1.328008 1.355485 12.331324 4.068599 26 C 3.742299 7.996429 9.860225 4.835594 6.806813 27 C 2.836022 6.968320 9.089900 4.836688 5.714430 28 C 4.878469 8.938651 10.893854 3.515206 7.933673 29 C 4.220577 8.027972 10.199134 3.515145 7.014762 30 C 5.078318 8.960521 11.057720 2.592985 8.032763 31 C 6.468732 10.132850 12.260373 1.169342 9.358351 32 H 3.324271 4.946260 5.916427 10.937780 2.137774 33 H 3.103759 2.718274 4.223797 9.640961 2.161171 34 H 4.057105 3.308805 3.924404 11.186165 2.202408 35 H 2.749558 5.343193 7.080184 9.268231 2.815292 36 H 4.022877 5.497114 6.755017 11.011628 2.758752 37 H 3.185016 6.416079 7.838019 10.017991 3.494515 38 H 3.845718 2.037755 4.125941 9.892010 1.933495 39 H 5.241988 3.563979 4.838316 11.545577 2.714673 40 H 7.613691 5.832352 5.190653 15.122991 4.720379 41 H 7.550963 5.204580 5.522785 13.996840 4.713189 42 H 6.473060 3.238585 2.155582 13.270848 3.897788 43 H 3.361526 7.264479 8.653049 7.725861 5.755197 44 H 7.320103 2.102254 2.148145 12.593254 4.909672 45 H 4.100786 8.252672 9.948708 5.638927 7.041126 46 H 2.458542 6.360786 8.523000 5.655836 4.996244 47 H 5.844608 9.814814 11.702958 3.496390 8.886542 48 H 4.852499 8.302675 10.534636 3.496002 7.390244 11 12 13 14 15 11 C 0.000000 12 C 2.545465 0.000000 13 C 2.524940 2.527397 0.000000 14 C 1.524841 3.896848 3.049624 0.000000 15 C 1.501293 2.897691 3.862526 2.487268 0.000000 16 C 3.176601 3.076950 1.395011 3.827295 4.501468 17 C 3.559327 3.649216 1.396597 3.589365 4.894164 18 C 3.667560 4.458376 5.895398 4.266332 2.218568 19 C 4.456262 4.380698 2.452186 4.847654 5.840576 20 C 4.739008 4.806924 2.440975 4.652158 6.153906 21 C 4.798377 2.532398 3.406355 5.983823 5.407079 22 C 3.907438 4.480982 6.148365 4.791831 2.435487 23 C 5.077014 5.075562 2.796027 5.167560 6.526844 24 C 4.931580 5.632445 7.048094 5.294526 3.579631 25 C 5.597859 3.472246 4.016921 6.503957 6.179677 26 C 6.159746 6.683214 8.310079 6.609542 4.722042 27 C 5.224496 6.029989 7.126913 5.283118 4.130022 28 C 7.354851 7.859003 9.433897 7.669541 5.972091 29 C 6.588098 7.309633 8.405606 6.555505 5.514329 30 C 7.547699 8.142886 9.485186 7.654399 6.312262 31 C 8.919237 9.480423 10.790651 8.950663 7.718747 32 H 1.096018 2.803662 2.642918 2.151817 2.110121 33 H 2.852349 1.093810 3.456356 4.183706 2.640994 34 H 2.732776 1.090746 2.895122 4.204776 3.049703 35 H 2.161185 4.179255 3.506027 1.090925 2.746188 36 H 2.167837 4.228571 2.674031 1.093009 3.441212 37 H 2.163482 4.700699 4.000991 1.092182 2.729418 38 H 3.221602 2.432228 2.694522 3.766153 3.741512 39 H 3.739840 3.894854 2.131108 3.587566 4.907710 40 H 5.174130 5.056583 3.427940 5.636750 6.491972 41 H 5.618735 5.720172 3.426252 5.352116 7.005801 42 H 4.940652 2.866581 3.709027 6.204634 5.547793 43 H 4.942950 5.333042 7.142074 5.843156 3.496116 44 H 6.457984 4.455402 4.811922 7.233561 7.034582 45 H 6.338029 6.753246 8.534398 6.951449 4.843552 46 H 4.578051 5.526685 6.324982 4.472531 3.730135 47 H 8.292565 8.712011 10.397694 8.665129 6.866554 48 H 7.057793 7.818320 8.694039 6.854610 6.150529 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653887 6.785351 0.000000 19 C 1.384989 2.785584 8.012446 0.000000 20 C 2.757497 1.391057 8.125199 2.427149 0.000000 21 C 3.399031 4.131239 6.917783 4.112330 4.745681 22 C 6.645596 7.238918 1.376678 8.006538 8.517633 23 C 2.366426 2.386010 8.639933 1.387430 1.386646 24 C 7.938694 7.779249 1.463962 9.285190 9.147433 25 C 4.562729 4.131825 7.411363 5.152756 4.763126 26 C 9.122159 9.109041 2.503590 10.488532 10.478983 27 C 8.191467 7.620025 2.481840 9.479090 8.979229 28 C 10.333689 10.122164 3.772647 11.689521 11.501061 29 C 9.518733 8.799610 3.758917 10.789106 10.146756 30 C 10.521130 9.992197 4.270816 11.835562 11.359077 31 C 11.870320 11.217240 5.694447 13.169439 12.572547 32 H 2.771301 3.856089 4.307696 4.001552 4.829613 33 H 4.134195 4.467269 3.692026 5.457968 5.719540 34 H 2.953359 4.201392 4.716109 4.239028 5.204118 35 H 4.544616 3.779668 4.081610 5.561908 4.936918 36 H 3.357023 2.962463 5.333609 4.140377 3.811111 37 H 4.560666 4.594537 4.286420 5.524523 5.548496 38 H 3.974852 2.858062 4.932647 5.022723 4.170013 39 H 3.352422 1.084785 6.559288 3.870325 2.148881 40 H 2.153668 3.868285 8.677596 1.082755 3.412664 41 H 3.841073 2.165449 8.884052 3.401888 1.083673 42 H 3.305182 4.624144 7.152815 3.949711 5.125232 43 H 7.558239 8.270726 2.221217 8.910856 9.537969 44 H 5.443810 4.661226 8.146309 5.908905 5.176170 45 H 9.206432 9.462811 2.733779 10.581832 10.813076 46 H 7.463060 6.700421 2.673442 8.698900 8.038786 47 H 11.246800 11.134118 4.648104 12.614314 12.514483 48 H 9.889677 8.921605 4.628624 11.101114 10.228729 21 22 23 24 25 21 C 0.000000 22 C 6.824629 0.000000 23 C 4.714878 8.827908 0.000000 24 C 8.019058 2.532347 9.799573 0.000000 25 C 2.087297 7.662501 5.218637 8.236285 0.000000 26 C 8.982835 3.011206 11.079912 1.404410 9.261532 27 C 8.365717 3.777777 9.800776 1.403904 8.272633 28 C 10.106090 4.393956 12.196941 2.426290 10.190007 29 C 9.559855 4.954418 11.042509 2.426417 9.296407 30 C 10.377179 5.211018 12.189031 2.806962 10.213629 31 C 11.650147 6.610260 13.463171 4.230604 11.351845 32 H 4.769709 4.221148 4.861149 5.680602 5.927295 33 H 3.262331 3.774888 6.107301 4.761378 3.893055 34 H 2.650738 4.425792 5.191594 6.025246 4.134990 35 H 6.310699 4.896760 5.695590 4.863091 6.503067 36 H 5.951693 5.809912 4.302838 6.362197 6.445390 37 H 6.866106 4.715503 5.934952 5.296979 7.529207 38 H 3.741746 5.586494 5.067183 5.676222 3.228798 39 H 4.616536 7.203196 3.373873 7.385914 4.194222 40 H 4.578114 8.525141 2.162744 10.011697 5.861711 41 H 5.571288 9.383275 2.144650 9.808315 5.259975 42 H 1.081430 6.864849 4.812516 8.363084 3.148421 43 H 7.538601 1.080720 9.795566 2.938457 8.438865 44 H 3.131763 8.506040 5.763157 8.845662 1.080982 45 H 8.995364 2.704018 11.293951 2.164095 9.481794 46 H 7.842726 4.050068 8.921740 2.147703 7.664509 47 H 10.904305 5.050967 13.173185 3.409812 11.038592 48 H 9.992988 5.899746 11.223320 3.410220 9.538117 26 27 28 29 30 26 C 0.000000 27 C 2.414672 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413547 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451338 2.451124 1.423643 32 H 6.801960 6.137738 8.069464 7.516036 8.390644 33 H 5.742487 5.216760 6.887406 6.454258 7.205138 34 H 6.971795 6.616492 8.235072 7.935988 8.671248 35 H 6.239843 4.593139 7.167713 5.783749 6.980464 36 H 7.689994 6.282773 8.736609 7.521585 8.670987 37 H 6.526379 5.378710 7.589461 6.623795 7.639706 38 H 6.927718 5.482792 7.829150 6.578790 7.684038 39 H 8.744241 7.052940 9.651369 8.142725 9.391213 40 H 11.158583 10.308344 12.406363 11.644497 12.638334 41 H 11.167026 9.506366 12.115258 10.596472 11.863347 42 H 9.269389 8.850705 10.468095 10.098343 10.855375 43 H 2.894856 4.318149 4.228103 5.310785 5.281853 44 H 9.870498 8.750458 10.700516 9.672245 10.616359 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409795 2.159240 48 H 3.873439 2.147828 3.409826 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786168 0.000000 33 H 8.530968 3.315227 0.000000 34 H 10.047071 2.567206 1.776822 0.000000 35 H 8.214204 3.060513 4.280250 4.712561 0.000000 36 H 9.940682 2.497782 4.738660 4.516090 1.773323 37 H 8.930798 2.487942 4.910567 4.842840 1.770695 38 H 8.870515 4.030634 2.557358 3.492485 3.461173 39 H 10.549664 4.305678 4.500242 4.653851 3.453442 40 H 13.997653 4.536000 6.138884 4.709521 6.446189 41 H 13.014113 5.804626 6.568209 6.207187 5.488187 42 H 12.172444 4.674202 3.657373 2.545497 6.692571 43 H 6.609615 5.157800 4.583579 5.180775 5.961902 44 H 11.671832 6.869490 4.780987 5.186961 7.117245 45 H 4.580365 6.830518 5.824392 6.882674 6.739036 46 H 4.594839 5.572524 4.840368 6.201805 3.669541 47 H 2.673761 8.947238 7.716830 9.024033 8.208555 48 H 2.673193 8.047495 7.021789 8.535904 5.966354 36 37 38 39 40 36 H 0.000000 37 H 1.771270 0.000000 38 H 3.964365 4.802807 0.000000 39 H 3.107988 4.641812 2.385885 0.000000 40 H 4.956462 6.190347 5.998997 4.952997 0.000000 41 H 4.475316 6.242072 4.722698 2.500231 4.299877 42 H 6.160989 6.978191 4.551808 5.273537 4.177873 43 H 6.856569 5.697670 6.559357 8.254834 9.363565 44 H 7.137233 8.291125 3.750951 4.562964 6.646456 45 H 8.032314 6.815367 7.360434 9.209352 11.165682 46 H 5.408040 4.678815 4.694866 6.081985 9.576652 47 H 9.741971 8.543623 8.813214 10.689345 13.294464 48 H 7.738173 6.975509 6.762323 8.164587 12.010664 41 42 43 44 45 41 H 0.000000 42 H 6.039908 0.000000 43 H 10.422510 7.513073 0.000000 44 H 5.471067 4.164745 9.284383 0.000000 45 H 11.575490 9.169044 2.216950 10.164447 0.000000 46 H 8.516728 8.377306 4.798564 8.118683 4.297204 47 H 13.151468 11.225569 4.672041 11.553841 2.455237 48 H 10.573348 10.608219 6.336071 9.815603 4.958976 46 47 48 46 H 0.000000 47 H 4.958227 0.000000 48 H 2.479996 4.304835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935930 0.0606234 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3329059699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2016 1610. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000478 -0.000004827 -0.000002188 2 9 -0.000000387 -0.000003163 -0.000002389 3 9 0.000000416 0.000002203 -0.000003062 4 8 0.000000053 0.000001903 0.000000626 5 7 -0.000000325 -0.000001626 0.000003013 6 7 0.000000004 -0.000000359 -0.000001183 7 7 -0.000000017 0.000000096 0.000004408 8 7 -0.000000452 -0.000001680 0.000005013 9 7 0.000000337 0.000003338 0.000003171 10 6 0.000000227 0.000000071 -0.000000331 11 6 -0.000000092 -0.000000404 -0.000002545 12 6 -0.000000427 -0.000001826 0.000001326 13 6 0.000000053 0.000000668 -0.000001256 14 6 0.000000364 0.000001518 -0.000004114 15 6 -0.000000110 -0.000001207 -0.000001835 16 6 -0.000000114 -0.000000987 -0.000002023 17 6 0.000000458 0.000002852 -0.000000812 18 6 -0.000000227 -0.000001972 -0.000000764 19 6 0.000000121 -0.000000494 -0.000002706 20 6 0.000000448 0.000003383 -0.000001529 21 6 -0.000000355 -0.000002734 0.000003504 22 6 -0.000000530 -0.000003570 -0.000001050 23 6 0.000000293 0.000001698 -0.000002570 24 6 -0.000000046 -0.000000668 0.000000152 25 6 -0.000000206 0.000000213 0.000005833 26 6 -0.000000255 -0.000001918 0.000000653 27 6 0.000000203 0.000001776 0.000000358 28 6 -0.000000188 -0.000000958 0.000001565 29 6 0.000000256 0.000002780 0.000001278 30 6 0.000000124 0.000001435 0.000001616 31 6 0.000000343 0.000002540 0.000002710 32 1 -0.000000129 -0.000001833 -0.000003526 33 1 -0.000000389 -0.000002085 0.000002051 34 1 -0.000000483 -0.000003542 0.000000447 35 1 0.000000509 0.000002938 -0.000003198 36 1 0.000000459 0.000002293 -0.000004563 37 1 0.000000307 0.000001162 -0.000005651 38 1 0.000000235 0.000002074 0.000002210 39 1 0.000000613 0.000004161 -0.000000160 40 1 -0.000000154 -0.000001845 -0.000003493 41 1 0.000000743 0.000005107 -0.000001329 42 1 -0.000000652 -0.000004244 0.000002505 43 1 -0.000000689 -0.000005283 -0.000000904 44 1 -0.000000009 0.000001349 0.000006965 45 1 -0.000000519 -0.000003758 0.000000390 46 1 0.000000399 0.000002772 0.000000091 47 1 -0.000000302 -0.000001955 0.000001828 48 1 0.000000574 0.000004611 0.000001470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006965 RMS 0.000002182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000050 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 DE= -1.36D-12 DEPred=-8.88D-12 R= 1.54D-01 Trust test= 1.54D-01 RLast= 2.76D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.00116 0.00217 0.00271 0.00491 0.00555 Eigenvalues --- 0.00615 0.00986 0.01328 0.01487 0.01518 Eigenvalues --- 0.01604 0.01804 0.01881 0.02030 0.02042 Eigenvalues --- 0.02115 0.02122 0.02134 0.02149 0.02171 Eigenvalues --- 0.02172 0.02197 0.02207 0.02212 0.02232 Eigenvalues --- 0.02240 0.02257 0.02264 0.02274 0.02436 Eigenvalues --- 0.02464 0.02490 0.02837 0.03010 0.03941 Eigenvalues --- 0.04392 0.04886 0.05061 0.05465 0.05632 Eigenvalues --- 0.05649 0.05713 0.05871 0.06087 0.06943 Eigenvalues --- 0.07999 0.08015 0.08276 0.09336 0.12515 Eigenvalues --- 0.14605 0.15608 0.15916 0.15994 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16013 0.16025 Eigenvalues --- 0.16040 0.16057 0.16116 0.16330 0.17034 Eigenvalues --- 0.17810 0.19433 0.19832 0.21080 0.21946 Eigenvalues --- 0.22543 0.22798 0.23393 0.23857 0.24043 Eigenvalues --- 0.24166 0.24255 0.24755 0.24943 0.24967 Eigenvalues --- 0.24992 0.25393 0.25687 0.26035 0.27027 Eigenvalues --- 0.27713 0.28338 0.29469 0.30297 0.32068 Eigenvalues --- 0.32809 0.33324 0.33972 0.34124 0.34403 Eigenvalues --- 0.34487 0.34528 0.34640 0.34958 0.35298 Eigenvalues --- 0.35363 0.35382 0.35455 0.35544 0.35638 Eigenvalues --- 0.35691 0.35830 0.35920 0.36346 0.36966 Eigenvalues --- 0.37230 0.41444 0.41692 0.42007 0.42296 Eigenvalues --- 0.43229 0.43614 0.45041 0.45199 0.46099 Eigenvalues --- 0.46688 0.46849 0.47086 0.47296 0.47569 Eigenvalues --- 0.48036 0.48588 0.49601 0.50372 0.50866 Eigenvalues --- 0.52172 0.53226 0.54412 0.55502 0.59295 Eigenvalues --- 0.61645 0.63363 1.22261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.10312630D-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= 1.16414078D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 -0.00000 0.00000 -0.00000 -0.00000 3.31893 R2 3.23295 0.00000 0.00000 0.00000 0.00000 3.23295 R3 2.56534 -0.00000 0.00000 -0.00000 -0.00000 2.56534 R4 2.53921 -0.00000 0.00000 -0.00000 -0.00000 2.53921 R5 2.66762 -0.00000 0.00000 -0.00000 -0.00000 2.66762 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57190 -0.00000 0.00000 -0.00000 -0.00000 2.57190 R8 2.73746 -0.00000 0.00000 -0.00000 -0.00000 2.73746 R9 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R10 2.45839 -0.00000 0.00000 -0.00000 -0.00000 2.45839 R11 2.60363 -0.00000 0.00000 -0.00000 -0.00000 2.60363 R12 2.50957 0.00000 0.00000 0.00000 0.00000 2.50957 R13 2.50371 0.00000 0.00000 0.00000 0.00000 2.50371 R14 2.56150 -0.00000 0.00000 -0.00000 -0.00000 2.56150 R15 2.20974 0.00000 0.00000 -0.00000 -0.00000 2.20974 R16 2.94492 0.00000 0.00000 -0.00000 -0.00000 2.94492 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R19 2.88153 0.00000 0.00000 0.00000 0.00000 2.88153 R20 2.83703 0.00000 0.00000 0.00000 0.00000 2.83703 R21 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 R22 2.06700 -0.00000 0.00000 -0.00000 -0.00000 2.06700 R23 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R24 2.63619 0.00000 0.00000 0.00000 0.00000 2.63619 R25 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 R29 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R30 2.62872 0.00000 0.00000 0.00000 0.00000 2.62872 R31 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R32 2.60154 -0.00000 0.00000 0.00000 0.00000 2.60154 R33 2.76649 0.00000 0.00000 0.00000 0.00000 2.76649 R34 2.62186 0.00000 0.00000 0.00000 0.00000 2.62186 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R41 2.65299 0.00000 0.00000 0.00000 0.00000 2.65299 R42 2.04276 -0.00000 0.00000 -0.00000 -0.00000 2.04276 R43 2.61432 -0.00000 0.00000 -0.00000 -0.00000 2.61432 R44 2.05150 -0.00000 0.00000 -0.00000 -0.00000 2.05150 R45 2.61660 -0.00000 0.00000 -0.00000 -0.00000 2.61660 R46 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R47 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R48 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R49 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R50 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R51 2.69029 0.00000 0.00000 0.00000 0.00000 2.69029 A1 1.55751 -0.00000 0.00000 -0.00000 -0.00000 1.55751 A2 1.86488 0.00000 0.00000 -0.00000 -0.00000 1.86488 A3 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A4 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95131 -0.00000 0.00000 -0.00000 -0.00000 1.95131 A7 1.77993 -0.00000 0.00000 -0.00000 -0.00000 1.77993 A8 1.78517 -0.00000 0.00000 -0.00000 -0.00000 1.78517 A9 1.86447 -0.00000 0.00000 0.00000 0.00000 1.86447 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93328 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.91470 0.00000 0.00000 0.00000 0.00000 1.91470 A14 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A15 1.93779 -0.00000 0.00000 -0.00000 -0.00000 1.93779 A16 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A17 1.84964 -0.00000 0.00000 0.00000 0.00000 1.84964 A18 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A19 1.90738 0.00000 0.00000 0.00000 0.00000 1.90738 A20 1.87874 -0.00000 0.00000 0.00000 0.00000 1.87874 A21 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A22 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A23 1.87592 0.00000 0.00000 -0.00000 -0.00000 1.87592 A24 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A25 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A26 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A27 2.14087 0.00000 0.00000 0.00000 0.00000 2.14088 A28 2.11268 -0.00000 0.00000 -0.00000 -0.00000 2.11268 A29 2.02959 0.00000 0.00000 0.00000 0.00000 2.02959 A30 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A31 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A32 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A33 1.89509 0.00000 0.00000 0.00000 0.00000 1.89509 A34 1.89202 0.00000 0.00000 0.00000 0.00000 1.89202 A35 1.89028 0.00000 0.00000 0.00000 0.00000 1.89028 A36 1.98681 0.00000 0.00000 0.00000 0.00000 1.98681 A37 2.11149 0.00000 0.00000 0.00000 0.00000 2.11149 A38 2.18487 -0.00000 0.00000 -0.00000 -0.00000 2.18487 A39 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A40 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0.00000 2.10441 A59 2.25061 -0.00000 0.00000 -0.00000 -0.00000 2.25061 A60 2.06826 -0.00000 0.00000 -0.00000 -0.00000 2.06826 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13062 0.00000 0.00000 0.00000 0.00000 2.13062 A63 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A64 2.09163 0.00000 0.00000 0.00000 0.00000 2.09163 A65 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 A66 2.01591 0.00000 0.00000 0.00000 0.00000 2.01591 A67 2.11535 -0.00000 0.00000 -0.00000 -0.00000 2.11535 A68 2.15189 -0.00000 0.00000 -0.00000 -0.00000 2.15189 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A71 2.07422 -0.00000 0.00000 0.00000 0.00000 2.07422 A72 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A73 2.07290 0.00000 0.00000 0.00000 0.00000 2.07290 A74 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A75 2.09280 -0.00000 0.00000 -0.00000 -0.00000 2.09280 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.08999 0.00000 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0.00000 0.00000 0.00070 D121 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D122 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 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=-6.166769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758132 -1.461504 2.590176 2 9 0 -3.559833 -1.035957 1.723938 3 9 0 -6.950504 -0.992188 -1.512420 4 8 0 -0.808638 0.392201 -1.201004 5 7 0 -2.250440 1.997198 0.861965 6 7 0 1.599331 -1.025360 0.197305 7 7 0 -2.027251 2.788610 -0.222541 8 7 0 -3.931178 3.411748 0.844137 9 7 0 8.790208 0.597601 -1.731553 10 6 0 -1.522901 -0.147843 -0.109712 11 6 0 -0.843113 -1.503829 0.247716 12 6 0 -1.422199 0.829619 1.083826 13 6 0 -2.986265 -0.387589 -0.484561 14 6 0 -0.759060 -2.412506 -0.973914 15 6 0 0.515600 -1.312842 0.857064 16 6 0 -3.939059 -0.818667 0.438700 17 6 0 -3.441161 -0.169999 -1.786946 18 6 0 2.687845 -0.897231 1.032167 19 6 0 -5.272380 -1.028815 0.128399 20 6 0 -4.768617 -0.368609 -2.152260 21 6 0 -3.391852 2.374412 1.467385 22 6 0 2.414656 -1.097109 2.366581 23 6 0 -5.662827 -0.795947 -1.182435 24 6 0 3.995919 -0.576529 0.458339 25 6 0 -3.064386 3.616823 -0.177604 26 6 0 5.137624 -0.435935 1.264013 27 6 0 4.126785 -0.403086 -0.928650 28 6 0 6.368421 -0.134539 0.708857 29 6 0 5.353372 -0.101610 -1.495956 30 6 0 6.487468 0.035254 -0.680495 31 6 0 7.751765 0.344274 -1.257398 32 1 0 -1.483463 -1.972235 1.003893 33 1 0 -0.381308 1.148962 1.188642 34 1 0 -1.746024 0.371077 2.019029 35 1 0 -0.116232 -1.966647 -1.734243 36 1 0 -1.750222 -2.572450 -1.405982 37 1 0 -0.344100 -3.384457 -0.698265 38 1 0 -1.063849 1.329650 -1.269319 39 1 0 -2.719604 0.159465 -2.526923 40 1 0 -5.976162 -1.358934 0.882105 41 1 0 -5.110171 -0.197537 -3.166371 42 1 0 -3.773555 1.874726 2.347218 43 1 0 3.088280 -1.060494 3.210883 44 1 0 -3.186872 4.401172 -0.911304 45 1 0 5.065360 -0.563483 2.339677 46 1 0 3.246592 -0.509197 -1.553278 47 1 0 7.243617 -0.028655 1.341007 48 1 0 5.443848 0.029810 -2.569111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424509 0.000000 3 F 8.744977 4.687492 0.000000 4 O 4.501559 4.261924 6.303653 0.000000 5 N 4.899065 3.414314 6.055141 2.985071 0.000000 6 N 2.573649 5.380307 8.719171 3.124590 4.939471 7 N 5.808030 4.556853 6.340083 2.860976 1.360993 8 N 6.984760 4.549069 5.836467 4.801096 2.196850 9 N 9.350481 12.927971 15.822309 9.615691 11.427209 10 C 3.770704 2.880992 5.669161 1.411643 2.464685 11 C 2.837762 3.127092 6.376526 2.386400 3.822965 12 C 3.503167 2.908538 6.373510 2.405876 1.448601 13 C 4.962641 2.372094 4.139714 2.421450 2.835803 14 C 3.988610 4.125242 6.375051 2.814322 5.004014 15 C 1.756303 4.175798 7.839642 2.982687 4.313626 16 C 5.206313 1.357521 3.592462 3.735554 3.310541 17 C 6.201713 3.618048 3.614810 2.754918 3.623712 18 C 2.543538 6.287390 9.969039 4.344546 5.726548 19 C 6.527989 2.340643 2.347282 4.869455 4.339009 20 C 7.364107 4.114780 2.357727 4.143085 4.585172 21 C 5.761708 3.424129 5.733868 4.209805 1.345974 22 C 1.710804 6.009264 10.137253 5.033421 5.796700 23 C 7.476916 3.595440 1.343694 4.997518 4.860618 24 C 3.976326 7.674777 11.130177 5.174516 6.767864 25 C 6.932652 5.050712 6.174677 4.066194 2.089593 26 C 4.689397 8.730253 12.415347 6.490003 7.788791 27 C 4.984998 8.156031 11.108293 5.006501 7.045329 28 C 6.064284 10.020637 13.530093 7.445482 8.879894 29 C 6.297779 9.522917 12.336077 6.188798 8.233028 30 C 6.764825 10.386387 13.502845 7.323353 9.087323 31 C 8.183859 11.779035 14.765090 8.560723 10.357025 32 H 2.793186 2.388806 6.097612 3.302652 4.045342 33 H 3.174453 3.894025 7.418531 2.542775 2.078431 34 H 3.155212 2.314461 6.435545 3.353767 2.058519 35 H 4.440752 4.968258 6.906957 2.515539 5.196846 36 H 4.847197 3.928346 5.436128 3.117331 5.125962 37 H 3.965665 4.660843 7.073216 3.838188 5.918670 38 H 5.099594 4.559125 6.332672 0.973967 2.529030 39 H 6.395849 4.494980 4.500671 2.337524 3.883547 40 H 6.948290 2.579077 2.611053 5.840301 5.014482 41 H 8.316996 5.198232 2.598817 4.765884 5.405776 42 H 5.632553 2.984331 5.762726 4.855769 2.130928 43 H 2.444519 6.812416 11.094659 6.063088 6.585501 44 H 7.886342 6.053592 6.604135 4.670308 3.130572 45 H 4.406972 8.660042 12.625507 6.924854 7.890605 46 H 4.926208 7.572651 10.208610 4.169113 6.506364 47 H 6.758328 10.857064 14.510118 8.454452 9.719603 48 H 7.127285 10.031570 12.481228 6.410665 8.651299 6 7 8 9 10 6 N 0.000000 7 N 5.279653 0.000000 8 N 7.119892 2.269591 0.000000 9 N 7.619921 11.139795 13.281086 0.000000 10 C 3.257703 2.981586 4.402308 10.466435 0.000000 11 C 2.489379 4.477539 5.835645 10.056559 1.558385 12 C 3.654657 2.431117 3.608298 10.595917 1.545997 13 C 4.679678 3.328153 4.134399 11.883219 1.529518 14 C 2.976228 5.405967 6.876742 10.041079 2.541456 15 C 1.300923 4.945053 6.488124 8.878055 2.539166 16 C 5.547500 4.135783 4.249806 12.990383 2.566823 17 C 5.484109 3.633163 4.471199 12.255556 2.548200 18 C 1.377779 6.114888 7.900261 6.863782 4.426720 19 C 6.872058 5.022625 4.693581 14.277991 3.858939 20 C 6.819277 4.605098 4.895998 13.599716 3.841277 21 C 6.171181 2.211233 1.324906 12.719781 3.513117 22 C 2.318548 6.444603 7.932039 7.766234 4.747367 23 C 7.395624 5.194984 4.980993 14.530441 4.325478 24 C 2.452187 6.932988 8.882232 5.399946 5.564514 25 C 6.590955 1.328008 1.355485 12.331336 4.068599 26 C 3.742299 7.996434 9.860230 4.835595 6.806813 27 C 2.836022 6.968333 9.089912 4.836687 5.714434 28 C 4.878469 8.938658 10.893860 3.515207 7.933674 29 C 4.220577 8.027986 10.199147 3.515144 7.014766 30 C 5.078318 8.960531 11.057730 2.592985 8.032765 31 C 6.468732 10.132860 12.260384 1.169342 9.358354 32 H 3.324270 4.946261 5.916427 10.937780 2.137774 33 H 3.103765 2.718274 4.223797 9.640967 2.161171 34 H 4.057108 3.308805 3.924404 11.186168 2.202409 35 H 2.749556 5.343193 7.080183 9.268228 2.815291 36 H 4.022875 5.497112 6.755015 11.011625 2.758751 37 H 3.185012 6.416078 7.838018 10.017986 3.494515 38 H 3.845724 2.037756 4.125943 9.892017 1.933495 39 H 5.241987 3.563977 4.838316 11.545576 2.714672 40 H 7.613693 5.832347 5.190646 15.122992 4.720379 41 H 7.550962 5.204575 5.522783 13.996838 4.713188 42 H 6.473063 3.238585 2.155582 13.270854 3.897787 43 H 3.361526 7.264479 8.653047 7.725861 5.755195 44 H 7.320110 2.102254 2.148145 12.593268 4.909673 45 H 4.100786 8.252673 9.948708 5.638929 7.041125 46 H 2.458542 6.360802 8.523015 5.655834 4.996250 47 H 5.844608 9.814818 11.702961 3.496393 8.886542 48 H 4.852499 8.302691 10.534651 3.496000 7.390249 11 12 13 14 15 11 C 0.000000 12 C 2.545466 0.000000 13 C 2.524940 2.527397 0.000000 14 C 1.524841 3.896848 3.049623 0.000000 15 C 1.501294 2.897693 3.862527 2.487267 0.000000 16 C 3.176602 3.076949 1.395011 3.827296 4.501469 17 C 3.559326 3.649216 1.396597 3.589363 4.894163 18 C 3.667559 4.458379 5.895399 4.266331 2.218568 19 C 4.456263 4.380698 2.452186 4.847655 5.840577 20 C 4.739007 4.806923 2.440975 4.652157 6.153906 21 C 4.798376 2.532397 3.406353 5.983822 5.407080 22 C 3.907438 4.480982 6.148364 4.791832 2.435487 23 C 5.077014 5.075562 2.796027 5.167560 6.526844 24 C 4.931579 5.632449 7.048095 5.294524 3.579631 25 C 5.597859 3.472246 4.016919 6.503957 6.179679 26 C 6.159746 6.683216 8.310079 6.609541 4.722042 27 C 5.224496 6.029996 7.126916 5.283114 4.130022 28 C 7.354851 7.859005 9.433898 7.669539 5.972091 29 C 6.588099 7.309640 8.405609 6.555501 5.514329 30 C 7.547699 8.142891 9.485188 7.654397 6.312262 31 C 8.919237 9.480428 10.790653 8.950661 7.718748 32 H 1.096018 2.803663 2.642918 2.151817 2.110121 33 H 2.852350 1.093810 3.456356 4.183707 2.640997 34 H 2.732777 1.090746 2.895123 4.204777 3.049704 35 H 2.161185 4.179255 3.506027 1.090926 2.746188 36 H 2.167837 4.228571 2.674030 1.093009 3.441212 37 H 2.163482 4.700700 4.000990 1.092182 2.729417 38 H 3.221603 2.432230 2.694520 3.766151 3.741515 39 H 3.739838 3.894853 2.131108 3.587563 4.907708 40 H 5.174131 5.056583 3.427939 5.636752 6.491974 41 H 5.618734 5.720172 3.426252 5.352114 7.005800 42 H 4.940651 2.866581 3.709025 6.204633 5.547793 43 H 4.942950 5.333040 7.142073 5.843157 3.496116 44 H 6.457985 4.455402 4.811921 7.233561 7.034585 45 H 6.338028 6.753245 8.534396 6.951449 4.843552 46 H 4.578052 5.526695 6.324986 4.472526 3.730135 47 H 8.292565 8.712012 10.397693 8.665128 6.866553 48 H 7.057793 7.818328 8.694043 6.854606 6.150530 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653889 6.785351 0.000000 19 C 1.384989 2.785584 8.012447 0.000000 20 C 2.757497 1.391057 8.125198 2.427149 0.000000 21 C 3.399027 4.131238 6.917788 4.112326 4.745679 22 C 6.645597 7.238917 1.376678 8.006538 8.517632 23 C 2.366426 2.386010 8.639933 1.387430 1.386646 24 C 7.938695 7.779249 1.463962 9.285192 9.147433 25 C 4.562725 4.131823 7.411370 5.152750 4.763123 26 C 9.122160 9.109040 2.503590 10.488532 10.478982 27 C 8.191471 7.620027 2.481840 9.479093 8.979231 28 C 10.333690 10.122163 3.772647 11.689522 11.501060 29 C 9.518737 8.799612 3.758917 10.789108 10.146758 30 C 10.521133 9.992198 4.270816 11.835564 11.359077 31 C 11.870322 11.217241 5.694447 13.169441 12.572547 32 H 2.771302 3.856088 4.307696 4.001553 4.829612 33 H 4.134195 4.467267 3.692031 5.457968 5.719539 34 H 2.953360 4.201392 4.716111 4.239029 5.204119 35 H 4.544617 3.779666 4.081609 5.561909 4.936917 36 H 3.357024 2.962461 5.333608 4.140378 3.811109 37 H 4.560668 4.594535 4.286418 5.524524 5.548494 38 H 3.974849 2.858058 4.932652 5.022719 4.170008 39 H 3.352422 1.084785 6.559286 3.870325 2.148881 40 H 2.153668 3.868285 8.677598 1.082755 3.412664 41 H 3.841073 2.165449 8.884051 3.401889 1.083673 42 H 3.305178 4.624143 7.152818 3.949707 5.125232 43 H 7.558239 8.270724 2.221217 8.910856 9.537968 44 H 5.443806 4.661225 8.146316 5.908899 5.176166 45 H 9.206432 9.462808 2.733778 10.581831 10.813074 46 H 7.463064 6.700425 2.673443 8.698904 8.038788 47 H 11.246801 11.134117 4.648103 12.614315 12.514482 48 H 9.889681 8.921608 4.628624 11.101117 10.228731 21 22 23 24 25 21 C 0.000000 22 C 6.824628 0.000000 23 C 4.714875 8.827907 0.000000 24 C 8.019064 2.532347 9.799574 0.000000 25 C 2.087297 7.662502 5.218632 8.236293 0.000000 26 C 8.982838 3.011205 11.079912 1.404410 9.261537 27 C 8.365727 3.777777 9.800778 1.403904 8.272647 28 C 10.106094 4.393955 12.196941 2.426290 10.190014 29 C 9.559865 4.954418 11.042511 2.426417 9.296421 30 C 10.377187 5.211018 12.189032 2.806962 10.213640 31 C 11.650155 6.610260 13.463172 4.230604 11.351857 32 H 4.769708 4.221149 4.861149 5.680602 5.927295 33 H 3.262331 3.774889 6.107300 4.761384 3.893055 34 H 2.650738 4.425791 5.191595 6.025248 4.134990 35 H 6.310698 4.896760 5.695590 4.863089 6.503067 36 H 5.951692 5.809912 4.302838 6.362195 6.445389 37 H 6.866105 4.715504 5.934952 5.296976 7.529207 38 H 3.741748 5.586495 5.067179 5.676229 3.228800 39 H 4.616536 7.203193 3.373874 7.385913 4.194222 40 H 4.578109 8.525142 2.162744 10.011699 5.861705 41 H 5.571287 9.383273 2.144650 9.808314 5.259972 42 H 1.081430 6.864848 4.812514 8.363088 3.148420 43 H 7.538599 1.080720 9.795565 2.938457 8.438865 44 H 3.131762 8.506042 5.763151 8.845672 1.080982 45 H 8.995363 2.704017 11.293950 2.164095 9.481795 46 H 7.842738 4.050068 8.921742 2.147703 7.664526 47 H 10.904307 5.050966 13.173185 3.409812 11.038597 48 H 9.993000 5.899746 11.223322 3.410220 9.538135 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413546 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451338 2.451124 1.423643 32 H 6.801960 6.137738 8.069464 7.516036 8.390644 33 H 5.742490 5.216769 6.887410 6.454267 7.205144 34 H 6.971795 6.616497 8.235073 7.935993 8.671251 35 H 6.239842 4.593136 7.167711 5.783746 6.980462 36 H 7.689993 6.282770 8.736608 7.521582 8.670985 37 H 6.526378 5.378704 7.589459 6.623789 7.639702 38 H 6.927722 5.482802 7.829155 6.578800 7.684046 39 H 8.744239 7.052941 9.651368 8.142727 9.391213 40 H 11.158584 10.308346 12.406364 11.644500 12.638336 41 H 11.167025 9.506367 12.115256 10.596473 11.863347 42 H 9.269391 8.850713 10.468097 10.098351 10.855381 43 H 2.894855 4.318149 4.228102 5.310785 5.281852 44 H 9.870504 8.750473 10.700525 9.672261 10.616372 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409796 2.159240 48 H 3.873439 2.147828 3.409827 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786168 0.000000 33 H 8.530974 3.315229 0.000000 34 H 10.047074 2.567207 1.776822 0.000000 35 H 8.214202 3.060513 4.280250 4.712561 0.000000 36 H 9.940680 2.497782 4.738661 4.516091 1.773323 37 H 8.930794 2.487942 4.910569 4.842842 1.770695 38 H 8.870523 4.030634 2.557359 3.492486 3.461171 39 H 10.549664 4.305677 4.500239 4.653850 3.453439 40 H 13.997656 4.536002 6.138884 4.709522 6.446190 41 H 13.014113 5.804625 6.568207 6.207188 5.488184 42 H 12.172451 4.674201 3.657373 2.545496 6.692570 43 H 6.609614 5.157801 4.583579 5.180773 5.961903 44 H 11.671846 6.869491 4.780987 5.186961 7.117245 45 H 4.580365 6.830518 5.824392 6.882672 6.739035 46 H 4.594839 5.572523 4.840380 6.201812 3.669536 47 H 2.673761 8.947238 7.716831 9.024032 8.208554 48 H 2.673193 8.047495 7.021798 8.535910 5.966350 36 37 38 39 40 36 H 0.000000 37 H 1.771270 0.000000 38 H 3.964362 4.802806 0.000000 39 H 3.107985 4.641809 2.385880 0.000000 40 H 4.956463 6.190350 5.998994 4.952997 0.000000 41 H 4.475314 6.242070 4.722692 2.500232 4.299877 42 H 6.160987 6.978190 4.551808 5.273537 4.177869 43 H 6.856570 5.697672 6.559358 8.254831 9.363566 44 H 7.137231 8.291125 3.750953 4.562964 6.646449 45 H 8.032314 6.815368 7.360436 9.209349 11.165682 46 H 5.408036 4.678807 4.694879 6.081988 9.576655 47 H 9.741971 8.543623 8.813217 10.689343 13.294465 48 H 7.738170 6.975502 6.762335 8.164590 12.010667 41 42 43 44 45 41 H 0.000000 42 H 6.039907 0.000000 43 H 10.422508 7.513070 0.000000 44 H 5.471063 4.164745 9.284382 0.000000 45 H 11.575488 9.169043 2.216949 10.164449 0.000000 46 H 8.516730 8.377316 4.798564 8.118701 4.297204 47 H 13.151467 11.225570 4.672040 11.553847 2.455237 48 H 10.573350 10.608230 6.336071 9.815623 4.958976 46 47 48 46 H 0.000000 47 H 4.958228 0.000000 48 H 2.479996 4.304835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935932 0.0606233 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3327456910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 363. 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 3.77D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3423 3119. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 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 -0.000000660 -0.000004067 -0.000002020 2 9 -0.000000328 -0.000003148 -0.000002419 3 9 0.000000375 0.000002182 -0.000003085 4 8 0.000000329 0.000002075 0.000000787 5 7 -0.000000408 -0.000001592 0.000003048 6 7 0.000000011 -0.000000249 -0.000001098 7 7 0.000000012 0.000000210 0.000004627 8 7 -0.000000381 -0.000001631 0.000005174 9 7 0.000000435 0.000003393 0.000003262 10 6 0.000000034 0.000000033 -0.000000461 11 6 -0.000000032 -0.000000478 -0.000002576 12 6 -0.000000394 -0.000001864 0.000001261 13 6 -0.000000006 0.000000583 -0.000001117 14 6 0.000000323 0.000001558 -0.000004148 15 6 -0.000000028 -0.000001686 -0.000002012 16 6 -0.000000076 -0.000000994 -0.000002162 17 6 0.000000429 0.000002831 -0.000000859 18 6 -0.000000314 -0.000001416 -0.000000784 19 6 0.000000059 -0.000000517 -0.000002728 20 6 0.000000450 0.000003395 -0.000001531 21 6 -0.000000310 -0.000002872 0.000003490 22 6 -0.000000355 -0.000004252 -0.000001175 23 6 0.000000278 0.000001713 -0.000002489 24 6 -0.000000070 -0.000000576 0.000000188 25 6 -0.000000214 0.000000126 0.000005513 26 6 -0.000000309 -0.000001949 0.000000605 27 6 0.000000193 0.000001729 0.000000517 28 6 -0.000000196 -0.000000926 0.000001512 29 6 0.000000307 0.000002770 0.000001196 30 6 0.000000214 0.000001483 0.000001817 31 6 0.000000154 0.000002429 0.000002483 32 1 -0.000000133 -0.000001820 -0.000003496 33 1 -0.000000317 -0.000002087 0.000002074 34 1 -0.000000459 -0.000003580 0.000000408 35 1 0.000000474 0.000002907 -0.000003145 36 1 0.000000445 0.000002273 -0.000004595 37 1 0.000000316 0.000001144 -0.000005635 38 1 0.000000277 0.000002045 0.000002232 39 1 0.000000527 0.000004105 -0.000000140 40 1 -0.000000165 -0.000001839 -0.000003508 41 1 0.000000727 0.000005105 -0.000001321 42 1 -0.000000643 -0.000004199 0.000002508 43 1 -0.000000689 -0.000005399 -0.000000901 44 1 -0.000000021 0.000001381 0.000006938 45 1 -0.000000517 -0.000003775 0.000000386 46 1 0.000000390 0.000002783 0.000000082 47 1 -0.000000321 -0.000001959 0.000001801 48 1 0.000000588 0.000004622 0.000001496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006938 RMS 0.000002181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000045 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 DE= 8.64D-12 DEPred=-6.17D-12 R=-1.40D+00 Trust test=-1.40D+00 RLast= 2.14D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 0 0 0 Eigenvalues --- 0.00117 0.00215 0.00283 0.00491 0.00556 Eigenvalues --- 0.00599 0.00984 0.01326 0.01479 0.01511 Eigenvalues --- 0.01584 0.01804 0.01891 0.02030 0.02042 Eigenvalues --- 0.02116 0.02123 0.02135 0.02149 0.02171 Eigenvalues --- 0.02173 0.02197 0.02207 0.02212 0.02231 Eigenvalues --- 0.02240 0.02257 0.02264 0.02274 0.02426 Eigenvalues --- 0.02465 0.02501 0.02897 0.03002 0.03939 Eigenvalues --- 0.04458 0.04895 0.05068 0.05467 0.05634 Eigenvalues --- 0.05656 0.05735 0.05878 0.06098 0.06965 Eigenvalues --- 0.07970 0.08064 0.08314 0.09341 0.12525 Eigenvalues --- 0.14591 0.15612 0.15917 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16007 0.16014 0.16025 Eigenvalues --- 0.16039 0.16055 0.16112 0.16346 0.17024 Eigenvalues --- 0.17890 0.19422 0.19872 0.21126 0.21950 Eigenvalues --- 0.22543 0.22820 0.23397 0.23864 0.24043 Eigenvalues --- 0.24166 0.24270 0.24737 0.24945 0.24968 Eigenvalues --- 0.24994 0.25413 0.25693 0.26030 0.26933 Eigenvalues --- 0.27750 0.28214 0.29478 0.30326 0.32054 Eigenvalues --- 0.32813 0.33394 0.33974 0.34177 0.34400 Eigenvalues --- 0.34493 0.34525 0.34624 0.34935 0.35301 Eigenvalues --- 0.35360 0.35383 0.35450 0.35544 0.35643 Eigenvalues --- 0.35693 0.35837 0.35921 0.36321 0.36796 Eigenvalues --- 0.37334 0.41434 0.41802 0.41985 0.42307 Eigenvalues --- 0.43234 0.43664 0.45085 0.45215 0.45955 Eigenvalues --- 0.46682 0.46824 0.47106 0.47267 0.47532 Eigenvalues --- 0.48030 0.48588 0.49534 0.50077 0.50876 Eigenvalues --- 0.52184 0.53246 0.54400 0.55498 0.59264 Eigenvalues --- 0.61689 0.63292 1.22296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.79924984D-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= 1.16717450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 0.00000 0.00000 0.00000 0.00000 3.31893 R2 3.23295 0.00000 0.00000 0.00000 0.00000 3.23295 R3 2.56534 -0.00000 0.00000 0.00000 0.00000 2.56534 R4 2.53921 0.00000 0.00000 0.00000 0.00000 2.53921 R5 2.66762 0.00000 0.00000 -0.00000 -0.00000 2.66762 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57190 -0.00000 0.00000 -0.00000 -0.00000 2.57190 R8 2.73746 -0.00000 0.00000 -0.00000 -0.00000 2.73746 R9 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R10 2.45839 -0.00000 0.00000 -0.00000 -0.00000 2.45839 R11 2.60363 -0.00000 0.00000 -0.00000 -0.00000 2.60363 R12 2.50957 0.00000 0.00000 -0.00000 -0.00000 2.50957 R13 2.50371 0.00000 0.00000 0.00000 0.00000 2.50371 R14 2.56150 0.00000 0.00000 0.00000 0.00000 2.56150 R15 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 R16 2.94492 -0.00000 0.00000 0.00000 0.00000 2.94492 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R19 2.88153 0.00000 0.00000 0.00000 0.00000 2.88153 R20 2.83703 0.00000 0.00000 0.00000 0.00000 2.83703 R21 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 R22 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R23 2.06121 -0.00000 0.00000 -0.00000 -0.00000 2.06121 R24 2.63619 -0.00000 0.00000 -0.00000 -0.00000 2.63619 R25 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06392 -0.00000 0.00000 0.00000 0.00000 2.06392 R29 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R30 2.62872 0.00000 0.00000 0.00000 0.00000 2.62872 R31 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R32 2.60154 -0.00000 0.00000 -0.00000 -0.00000 2.60154 R33 2.76649 -0.00000 0.00000 -0.00000 -0.00000 2.76649 R34 2.62186 0.00000 0.00000 -0.00000 -0.00000 2.62186 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62038 -0.00000 0.00000 0.00000 0.00000 2.62038 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R41 2.65299 -0.00000 0.00000 -0.00000 -0.00000 2.65299 R42 2.04276 0.00000 0.00000 0.00000 0.00000 2.04276 R43 2.61432 -0.00000 0.00000 0.00000 0.00000 2.61432 R44 2.05150 -0.00000 0.00000 -0.00000 -0.00000 2.05150 R45 2.61660 0.00000 0.00000 0.00000 0.00000 2.61660 R46 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R47 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R48 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R49 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R50 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R51 2.69029 -0.00000 0.00000 0.00000 0.00000 2.69029 A1 1.55751 -0.00000 0.00000 -0.00000 -0.00000 1.55751 A2 1.86488 0.00000 0.00000 0.00000 0.00000 1.86488 A3 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A4 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95131 0.00000 0.00000 0.00000 0.00000 1.95131 A7 1.77993 0.00000 0.00000 0.00000 0.00000 1.77993 A8 1.78517 0.00000 0.00000 0.00000 0.00000 1.78517 A9 1.86447 0.00000 0.00000 -0.00000 -0.00000 1.86447 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93328 0.00000 0.00000 0.00000 0.00000 1.93329 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.91470 -0.00000 0.00000 -0.00000 -0.00000 1.91470 A14 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A15 1.93779 0.00000 0.00000 0.00000 0.00000 1.93779 A16 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A17 1.84964 0.00000 0.00000 0.00000 0.00000 1.84964 A18 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A19 1.90738 -0.00000 0.00000 -0.00000 -0.00000 1.90738 A20 1.87874 0.00000 0.00000 -0.00000 -0.00000 1.87874 A21 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A22 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A23 1.87592 0.00000 0.00000 0.00000 0.00000 1.87592 A24 1.89711 -0.00000 0.00000 0.00000 0.00000 1.89711 A25 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95713 A26 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A27 2.14088 -0.00000 0.00000 -0.00000 -0.00000 2.14087 A28 2.11268 0.00000 0.00000 0.00000 0.00000 2.11268 A29 2.02959 -0.00000 0.00000 -0.00000 -0.00000 2.02959 A30 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A31 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A32 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A33 1.89509 0.00000 0.00000 0.00000 0.00000 1.89509 A34 1.89202 0.00000 0.00000 -0.00000 -0.00000 1.89202 A35 1.89028 0.00000 0.00000 0.00000 0.00000 1.89028 A36 1.98681 0.00000 0.00000 -0.00000 -0.00000 1.98681 A37 2.11149 -0.00000 0.00000 -0.00000 -0.00000 2.11149 A38 2.18487 0.00000 0.00000 0.00000 0.00000 2.18487 A39 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A40 2.04515 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0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D121 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D122 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.613620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758131 -1.461494 2.590177 2 9 0 -3.559832 -1.035963 1.723936 3 9 0 -6.950504 -0.992192 -1.512422 4 8 0 -0.808636 0.392203 -1.201001 5 7 0 -2.250441 1.997198 0.861966 6 7 0 1.599331 -1.025359 0.197305 7 7 0 -2.027248 2.788611 -0.222539 8 7 0 -3.931177 3.411749 0.844136 9 7 0 8.790209 0.597597 -1.731553 10 6 0 -1.522901 -0.147842 -0.109712 11 6 0 -0.843113 -1.503828 0.247717 12 6 0 -1.422201 0.829618 1.083828 13 6 0 -2.986265 -0.387589 -0.484562 14 6 0 -0.759059 -2.412506 -0.973913 15 6 0 0.515600 -1.312840 0.857064 16 6 0 -3.939059 -0.818671 0.438698 17 6 0 -3.441162 -0.169998 -1.786946 18 6 0 2.687845 -0.897228 1.032168 19 6 0 -5.272380 -1.028820 0.128398 20 6 0 -4.768618 -0.368609 -2.152260 21 6 0 -3.391853 2.374413 1.467384 22 6 0 2.414657 -1.097106 2.366581 23 6 0 -5.662827 -0.795949 -1.182436 24 6 0 3.995918 -0.576527 0.458339 25 6 0 -3.064384 3.616824 -0.177604 26 6 0 5.137624 -0.435936 1.264012 27 6 0 4.126784 -0.403084 -0.928650 28 6 0 6.368422 -0.134542 0.708855 29 6 0 5.353372 -0.101609 -1.495957 30 6 0 6.487468 0.035253 -0.680496 31 6 0 7.751765 0.344270 -1.257400 32 1 0 -1.483462 -1.972234 1.003894 33 1 0 -0.381310 1.148961 1.188645 34 1 0 -1.746028 0.371076 2.019029 35 1 0 -0.116232 -1.966647 -1.734242 36 1 0 -1.750222 -2.572450 -1.405981 37 1 0 -0.344099 -3.384456 -0.698263 38 1 0 -1.063846 1.329653 -1.269315 39 1 0 -2.719605 0.159468 -2.526923 40 1 0 -5.976161 -1.358941 0.882103 41 1 0 -5.110172 -0.197536 -3.166371 42 1 0 -3.773559 1.874726 2.347217 43 1 0 3.088281 -1.060493 3.210883 44 1 0 -3.186868 4.401174 -0.911304 45 1 0 5.065361 -0.563486 2.339676 46 1 0 3.246590 -0.509192 -1.553278 47 1 0 7.243619 -0.028660 1.341005 48 1 0 5.443847 0.029812 -2.569111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424507 0.000000 3 F 8.744977 4.687492 0.000000 4 O 4.501554 4.261924 6.303656 0.000000 5 N 4.899058 3.414317 6.055144 2.985070 0.000000 6 N 2.573649 5.380305 8.719171 3.124588 4.939470 7 N 5.808021 4.556857 6.340088 2.860975 1.360993 8 N 6.984753 4.549075 5.836471 4.801095 2.196850 9 N 9.350480 12.927971 15.822310 9.615690 11.427212 10 C 3.770702 2.880991 5.669162 1.411643 2.464685 11 C 2.837763 3.127089 6.376526 2.386400 3.822964 12 C 3.503161 2.908539 6.373511 2.405876 1.448601 13 C 4.962640 2.372093 4.139714 2.421452 2.835804 14 C 3.988612 4.125238 6.375051 2.814324 5.004015 15 C 1.756303 4.175797 7.839642 2.982684 4.313625 16 C 5.206311 1.357521 3.592462 3.735555 3.310544 17 C 6.201712 3.618048 3.614810 2.754921 3.623712 18 C 2.543538 6.287389 9.969039 4.344543 5.726547 19 C 6.527988 2.340643 2.347282 4.869457 4.339011 20 C 7.364106 4.114780 2.357727 4.143088 4.585173 21 C 5.761702 3.424134 5.733870 4.209804 1.345973 22 C 1.710804 6.009264 10.137254 5.033419 5.796699 23 C 7.476915 3.595440 1.343694 4.997521 4.860620 24 C 3.976326 7.674776 11.130177 5.174514 6.767864 25 C 6.932644 5.050718 6.174682 4.066193 2.089593 26 C 4.689397 8.730253 12.415348 6.490002 7.788793 27 C 4.984998 8.156030 11.108292 5.006499 7.045329 28 C 6.064283 10.020638 13.530093 7.445480 8.879896 29 C 6.297779 9.522916 12.336076 6.188796 8.233028 30 C 6.764825 10.386387 13.502845 7.323351 9.087325 31 C 8.183859 11.779034 14.765091 8.560722 10.357027 32 H 2.793186 2.388802 6.097612 3.302653 4.045342 33 H 3.174443 3.894025 7.418531 2.542774 2.078431 34 H 3.155208 2.314460 6.435544 3.353766 2.058519 35 H 4.440754 4.968254 6.906956 2.515540 5.196846 36 H 4.847199 3.928341 5.436128 3.117334 5.125962 37 H 3.965669 4.660838 7.073215 3.838189 5.918670 38 H 5.099586 4.559126 6.332678 0.973966 2.529028 39 H 6.395849 4.494979 4.500671 2.337528 3.883547 40 H 6.948289 2.579077 2.611053 5.840303 5.014485 41 H 8.316996 5.198232 2.598817 4.765887 5.405777 42 H 5.632549 2.984337 5.762726 4.855769 2.130928 43 H 2.444519 6.812417 11.094660 6.063086 6.585502 44 H 7.886334 6.053598 6.604142 4.670306 3.130572 45 H 4.406972 8.660042 12.625509 6.924852 7.890607 46 H 4.926208 7.572648 10.208609 4.169110 6.506362 47 H 6.758328 10.857065 14.510120 8.454450 9.719606 48 H 7.127285 10.031569 12.481227 6.410663 8.651299 6 7 8 9 10 6 N 0.000000 7 N 5.279651 0.000000 8 N 7.119890 2.269591 0.000000 9 N 7.619921 11.139796 13.281088 0.000000 10 C 3.257703 2.981586 4.402308 10.466436 0.000000 11 C 2.489379 4.477539 5.835645 10.056560 1.558385 12 C 3.654657 2.431117 3.608298 10.595920 1.545997 13 C 4.679678 3.328155 4.134400 11.883221 1.529518 14 C 2.976228 5.405968 6.876742 10.041079 2.541456 15 C 1.300923 4.945050 6.488123 8.878055 2.539166 16 C 5.547500 4.135787 4.249811 12.990383 2.566823 17 C 5.484110 3.633165 4.471199 12.255558 2.548201 18 C 1.377779 6.114884 7.900260 6.863782 4.426720 19 C 6.872057 5.022630 4.693587 14.277992 3.858939 20 C 6.819278 4.605102 4.895998 13.599718 3.841278 21 C 6.171180 2.211233 1.324906 12.719784 3.513116 22 C 2.318548 6.444600 7.932038 7.766234 4.747367 23 C 7.395624 5.194989 4.980997 14.530442 4.325479 24 C 2.452187 6.932986 8.882232 5.399946 5.564514 25 C 6.590953 1.328008 1.355485 12.331337 4.068599 26 C 3.742299 7.996433 9.860231 4.835594 6.806814 27 C 2.836022 6.968330 9.089910 4.836688 5.714433 28 C 4.878469 8.938658 10.893862 3.515206 7.933675 29 C 4.220577 8.027983 10.199146 3.515145 7.014766 30 C 5.078318 8.960530 11.057730 2.592985 8.032766 31 C 6.468732 10.132860 12.260385 1.169342 9.358355 32 H 3.324270 4.946260 5.916427 10.937780 2.137774 33 H 3.103765 2.718273 4.223796 9.640971 2.161171 34 H 4.057109 3.308805 3.924404 11.186173 2.202408 35 H 2.749556 5.343193 7.080183 9.268228 2.815291 36 H 4.022875 5.497114 6.755016 11.011625 2.758752 37 H 3.185012 6.416078 7.838018 10.017985 3.494515 38 H 3.845720 2.037755 4.125941 9.892015 1.933495 39 H 5.241988 3.563978 4.838314 11.545579 2.714673 40 H 7.613692 5.832352 5.190653 15.122993 4.720379 41 H 7.550963 5.204578 5.522783 13.996840 4.713189 42 H 6.473064 3.238585 2.155582 13.270858 3.897787 43 H 3.361526 7.264477 8.653048 7.725860 5.755196 44 H 7.320107 2.102254 2.148145 12.593267 4.909673 45 H 4.100786 8.252673 9.948710 5.638928 7.041126 46 H 2.458542 6.360798 8.523011 5.655835 4.996249 47 H 5.844608 9.814819 11.702964 3.496391 8.886543 48 H 4.852499 8.302689 10.534650 3.496001 7.390249 11 12 13 14 15 11 C 0.000000 12 C 2.545466 0.000000 13 C 2.524940 2.527397 0.000000 14 C 1.524841 3.896848 3.049623 0.000000 15 C 1.501294 2.897693 3.862527 2.487268 0.000000 16 C 3.176601 3.076950 1.395011 3.827294 4.501468 17 C 3.559328 3.649216 1.396597 3.589365 4.894164 18 C 3.667559 4.458380 5.895399 4.266331 2.218568 19 C 4.456262 4.380698 2.452186 4.847653 5.840577 20 C 4.739008 4.806923 2.440975 4.652158 6.153906 21 C 4.798376 2.532397 3.406354 5.983822 5.407080 22 C 3.907438 4.480983 6.148365 4.791832 2.435487 23 C 5.077014 5.075562 2.796027 5.167560 6.526844 24 C 4.931579 5.632451 7.048096 5.294523 3.579630 25 C 5.597859 3.472246 4.016921 6.503957 6.179677 26 C 6.159746 6.683218 8.310080 6.609540 4.722041 27 C 5.224496 6.029997 7.126916 5.283114 4.130022 28 C 7.354851 7.859009 9.433899 7.669538 5.972091 29 C 6.588098 7.309642 8.405608 6.555501 5.514329 30 C 7.547699 8.142894 9.485189 7.654396 6.312262 31 C 8.919237 9.480431 10.790654 8.950660 7.718747 32 H 1.096018 2.803662 2.642918 2.151817 2.110121 33 H 2.852349 1.093810 3.456356 4.183706 2.640995 34 H 2.732777 1.090746 2.895122 4.204776 3.049704 35 H 2.161185 4.179255 3.506026 1.090925 2.746188 36 H 2.167837 4.228571 2.674030 1.093009 3.441212 37 H 2.163482 4.700699 4.000990 1.092182 2.729417 38 H 3.221602 2.432228 2.694523 3.766153 3.741511 39 H 3.739840 3.894853 2.131108 3.587566 4.907710 40 H 5.174129 5.056583 3.427940 5.636749 6.491973 41 H 5.618736 5.720172 3.426252 5.352117 7.005801 42 H 4.940652 2.866581 3.709026 6.204633 5.547794 43 H 4.942950 5.333042 7.142074 5.843157 3.496116 44 H 6.457984 4.455402 4.811923 7.233562 7.034582 45 H 6.338028 6.753248 8.534398 6.951447 4.843552 46 H 4.578051 5.526695 6.324985 4.472527 3.730135 47 H 8.292565 8.712016 10.397695 8.665127 6.866553 48 H 7.057793 7.818329 8.694042 6.854606 6.150529 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653889 6.785351 0.000000 19 C 1.384989 2.785584 8.012447 0.000000 20 C 2.757497 1.391057 8.125199 2.427149 0.000000 21 C 3.399031 4.131238 6.917787 4.112330 4.745679 22 C 6.645597 7.238918 1.376678 8.006539 8.517633 23 C 2.366426 2.386010 8.639934 1.387430 1.386646 24 C 7.938695 7.779250 1.463962 9.285192 9.147434 25 C 4.562730 4.131824 7.411367 5.152756 4.763125 26 C 9.122160 9.109042 2.503590 10.488533 10.478983 27 C 8.191470 7.620026 2.481840 9.479092 8.979231 28 C 10.333691 10.122164 3.772647 11.689522 11.501061 29 C 9.518736 8.799612 3.758917 10.789108 10.146758 30 C 10.521133 9.992199 4.270816 11.835564 11.359078 31 C 11.870322 11.217242 5.694447 13.169441 12.572548 32 H 2.771301 3.856090 4.307696 4.001552 4.829614 33 H 4.134195 4.467268 3.692030 5.457968 5.719539 34 H 2.953359 4.201391 4.716113 4.239028 5.204117 35 H 4.544615 3.779667 4.081609 5.561907 4.936918 36 H 3.357021 2.962464 5.333608 4.140376 3.811111 37 H 4.560665 4.594537 4.286418 5.524522 5.548496 38 H 3.974852 2.858063 4.932647 5.022723 4.170014 39 H 3.352422 1.084785 6.559287 3.870325 2.148881 40 H 2.153668 3.868285 8.677597 1.082755 3.412664 41 H 3.841073 2.165449 8.884052 3.401888 1.083673 42 H 3.305181 4.624142 7.152819 3.949709 5.125230 43 H 7.558240 8.270725 2.221217 8.910857 9.537969 44 H 5.443811 4.661226 8.146312 5.908906 5.176169 45 H 9.206433 9.462810 2.733778 10.581832 10.813076 46 H 7.463062 6.700424 2.673442 8.698902 8.038787 47 H 11.246802 11.134118 4.648103 12.614316 12.514483 48 H 9.889679 8.921608 4.628624 11.101116 10.228731 21 22 23 24 25 21 C 0.000000 22 C 6.824629 0.000000 23 C 4.714877 8.827908 0.000000 24 C 8.019064 2.532347 9.799574 0.000000 25 C 2.087297 7.662500 5.218637 8.236291 0.000000 26 C 8.982840 3.011205 11.079913 1.404410 9.261537 27 C 8.365726 3.777776 9.800777 1.403904 8.272643 28 C 10.106097 4.393955 12.196942 2.426290 10.190014 29 C 9.559866 4.954418 11.042510 2.426417 9.296419 30 C 10.377189 5.211018 12.189032 2.806962 10.213639 31 C 11.650157 6.610259 13.463172 4.230604 11.351857 32 H 4.769708 4.221149 4.861150 5.680602 5.927295 33 H 3.262330 3.774888 6.107301 4.761385 3.893054 34 H 2.650738 4.425794 5.191594 6.025251 4.134990 35 H 6.310698 4.896760 5.695589 4.863088 6.503067 36 H 5.951692 5.809912 4.302837 6.362195 6.445390 37 H 6.866105 4.715503 5.934952 5.296975 7.529207 38 H 3.741746 5.586491 5.067184 5.676225 3.228799 39 H 4.616535 7.203194 3.373874 7.385914 4.194221 40 H 4.578114 8.525142 2.162744 10.011699 5.861712 41 H 5.571286 9.383275 2.144650 9.808315 5.259974 42 H 1.081430 6.864851 4.812515 8.363090 3.148421 43 H 7.538601 1.080720 9.795566 2.938456 8.438863 44 H 3.131763 8.506039 5.763157 8.845669 1.080982 45 H 8.995366 2.704017 11.293951 2.164095 9.481795 46 H 7.842736 4.050068 8.921741 2.147703 7.664521 47 H 10.904311 5.050966 13.173186 3.409812 11.038598 48 H 9.993000 5.899746 11.223322 3.410220 9.538132 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413547 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451338 2.451124 1.423643 32 H 6.801960 6.137737 8.069463 7.516035 8.390643 33 H 5.742492 5.216771 6.887413 6.454269 7.205147 34 H 6.971800 6.616499 8.235077 7.935996 8.671255 35 H 6.239841 4.593136 7.167710 5.783746 6.980461 36 H 7.689992 6.282770 8.736607 7.521582 8.670984 37 H 6.526376 5.378704 7.589457 6.623788 7.639701 38 H 6.927719 5.482797 7.829152 6.578796 7.684043 39 H 8.744241 7.052942 9.651370 8.142727 9.391215 40 H 11.158585 10.308345 12.406365 11.644499 12.638336 41 H 11.167026 9.506367 12.115258 10.596473 11.863348 42 H 9.269395 8.850714 10.468102 10.098353 10.855384 43 H 2.894855 4.318148 4.228102 5.310784 5.281852 44 H 9.870502 8.750469 10.700523 9.672258 10.616370 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409796 2.159240 48 H 3.873439 2.147828 3.409827 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786167 0.000000 33 H 8.530978 3.315227 0.000000 34 H 10.047078 2.567205 1.776822 0.000000 35 H 8.214201 3.060513 4.280251 4.712561 0.000000 36 H 9.940679 2.497782 4.738661 4.516089 1.773323 37 H 8.930792 2.487942 4.910567 4.842840 1.770695 38 H 8.870520 4.030634 2.557357 3.492485 3.461173 39 H 10.549665 4.305679 4.500241 4.653850 3.453442 40 H 13.997655 4.536001 6.138884 4.709521 6.446187 41 H 13.014114 5.804627 6.568208 6.207187 5.488186 42 H 12.172455 4.674202 3.657372 2.545496 6.692570 43 H 6.609614 5.157801 4.583578 5.180776 5.961903 44 H 11.671845 6.869491 4.780987 5.186961 7.117245 45 H 4.580365 6.830518 5.824395 6.882677 6.739034 46 H 4.594839 5.572523 4.840380 6.201813 3.669536 47 H 2.673761 8.947238 7.716835 9.024038 8.208553 48 H 2.673193 8.047494 7.021801 8.535912 5.966350 36 37 38 39 40 36 H 0.000000 37 H 1.771270 0.000000 38 H 3.964366 4.802807 0.000000 39 H 3.107989 4.641813 2.385885 0.000000 40 H 4.956460 6.190346 5.998997 4.952997 0.000000 41 H 4.475317 6.242073 4.722699 2.500231 4.299877 42 H 6.160987 6.978190 4.551807 5.273535 4.177873 43 H 6.856570 5.697671 6.559354 8.254833 9.363567 44 H 7.137233 8.291125 3.750952 4.562963 6.646457 45 H 8.032313 6.815365 7.360433 9.209351 11.165683 46 H 5.408037 4.678808 4.694874 6.081988 9.576653 47 H 9.741969 8.543620 8.813215 10.689345 13.294465 48 H 7.738169 6.975501 6.762331 8.164590 12.010666 41 42 43 44 45 41 H 0.000000 42 H 6.039906 0.000000 43 H 10.422509 7.513073 0.000000 44 H 5.471065 4.164745 9.284380 0.000000 45 H 11.575489 9.169048 2.216949 10.164448 0.000000 46 H 8.516729 8.377315 4.798564 8.118695 4.297204 47 H 13.151468 11.225575 4.672040 11.553847 2.455237 48 H 10.573350 10.608231 6.336070 9.815619 4.958976 46 47 48 46 H 0.000000 47 H 4.958227 0.000000 48 H 2.479996 4.304835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935932 0.0606233 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3327769088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2656. Iteration 1 A*A^-1 deviation from orthogonality is 4.85D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2656. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-15 for 1352 250. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000439 -0.000004681 -0.000002243 2 9 -0.000000376 -0.000003152 -0.000002354 3 9 0.000000433 0.000002205 -0.000003069 4 8 0.000000123 0.000001869 0.000000591 5 7 -0.000000207 -0.000001666 0.000003125 6 7 0.000000007 -0.000000369 -0.000001282 7 7 -0.000000064 0.000000230 0.000004350 8 7 -0.000000337 -0.000001661 0.000005003 9 7 0.000000309 0.000003318 0.000003216 10 6 0.000000170 0.000000043 -0.000000346 11 6 -0.000000032 -0.000000455 -0.000002562 12 6 -0.000000327 -0.000001970 0.000001338 13 6 0.000000166 0.000000684 -0.000001232 14 6 0.000000358 0.000001569 -0.000004077 15 6 -0.000000250 -0.000001300 -0.000001762 16 6 -0.000000143 -0.000001010 -0.000002010 17 6 0.000000400 0.000002851 -0.000000905 18 6 -0.000000188 -0.000001836 -0.000000644 19 6 0.000000043 -0.000000508 -0.000002762 20 6 0.000000472 0.000003382 -0.000001509 21 6 -0.000000579 -0.000002593 0.000003414 22 6 -0.000000574 -0.000003720 -0.000001026 23 6 0.000000306 0.000001702 -0.000002520 24 6 -0.000000057 -0.000000640 0.000000120 25 6 -0.000000292 0.000000159 0.000005867 26 6 -0.000000219 -0.000001918 0.000000673 27 6 0.000000245 0.000001781 0.000000370 28 6 -0.000000153 -0.000000937 0.000001444 29 6 0.000000346 0.000002790 0.000001281 30 6 0.000000096 0.000001417 0.000001684 31 6 0.000000330 0.000002561 0.000002646 32 1 -0.000000131 -0.000001833 -0.000003518 33 1 -0.000000350 -0.000002078 0.000002053 34 1 -0.000000497 -0.000003545 0.000000447 35 1 0.000000503 0.000002929 -0.000003200 36 1 0.000000437 0.000002283 -0.000004582 37 1 0.000000313 0.000001144 -0.000005650 38 1 0.000000194 0.000002109 0.000002217 39 1 0.000000605 0.000004161 -0.000000167 40 1 -0.000000145 -0.000001840 -0.000003494 41 1 0.000000746 0.000005106 -0.000001312 42 1 -0.000000636 -0.000004246 0.000002516 43 1 -0.000000706 -0.000005314 -0.000000915 44 1 -0.000000001 0.000001320 0.000006991 45 1 -0.000000522 -0.000003764 0.000000403 46 1 0.000000362 0.000002767 0.000000072 47 1 -0.000000314 -0.000001957 0.000001820 48 1 0.000000575 0.000004610 0.000001500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006991 RMS 0.000002181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000041 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 DE= -4.55D-13 DEPred=-4.61D-12 R= 9.86D-02 Trust test= 9.86D-02 RLast= 1.97D-05 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00117 0.00217 0.00279 0.00491 0.00556 Eigenvalues --- 0.00600 0.00985 0.01331 0.01474 0.01510 Eigenvalues --- 0.01575 0.01804 0.01890 0.02030 0.02042 Eigenvalues --- 0.02115 0.02123 0.02134 0.02149 0.02171 Eigenvalues --- 0.02173 0.02197 0.02207 0.02212 0.02231 Eigenvalues --- 0.02240 0.02257 0.02265 0.02274 0.02429 Eigenvalues --- 0.02466 0.02505 0.02885 0.03099 0.03947 Eigenvalues --- 0.04536 0.04904 0.05077 0.05470 0.05634 Eigenvalues --- 0.05658 0.05744 0.05882 0.06106 0.06966 Eigenvalues --- 0.08026 0.08067 0.08335 0.09341 0.12534 Eigenvalues --- 0.14572 0.15628 0.15918 0.15995 0.15999 Eigenvalues --- 0.16001 0.16002 0.16008 0.16013 0.16026 Eigenvalues --- 0.16039 0.16053 0.16119 0.16343 0.17049 Eigenvalues --- 0.17839 0.19440 0.19830 0.21190 0.21938 Eigenvalues --- 0.22555 0.22816 0.23397 0.23864 0.24043 Eigenvalues --- 0.24175 0.24284 0.24744 0.24948 0.24967 Eigenvalues --- 0.24998 0.25433 0.25703 0.26035 0.26985 Eigenvalues --- 0.27729 0.28050 0.29480 0.30278 0.32076 Eigenvalues --- 0.32804 0.33321 0.33993 0.34187 0.34394 Eigenvalues --- 0.34501 0.34523 0.34605 0.34921 0.35303 Eigenvalues --- 0.35358 0.35384 0.35450 0.35545 0.35630 Eigenvalues --- 0.35674 0.35827 0.35921 0.36288 0.36769 Eigenvalues --- 0.37424 0.41465 0.41792 0.41958 0.42313 Eigenvalues --- 0.43277 0.43679 0.45079 0.45236 0.45902 Eigenvalues --- 0.46685 0.46863 0.47103 0.47281 0.47504 Eigenvalues --- 0.48021 0.48569 0.49490 0.50132 0.50874 Eigenvalues --- 0.52185 0.53231 0.54433 0.55524 0.59392 Eigenvalues --- 0.61698 0.63260 1.22304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.71412604D-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= 1.16649146D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 -0.00000 0.00000 -0.00000 -0.00000 3.31893 R2 3.23295 -0.00000 0.00000 -0.00000 -0.00000 3.23295 R3 2.56534 0.00000 0.00000 0.00000 0.00000 2.56534 R4 2.53921 -0.00000 0.00000 -0.00000 -0.00000 2.53921 R5 2.66762 -0.00000 0.00000 -0.00000 -0.00000 2.66762 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57190 0.00000 0.00000 0.00000 0.00000 2.57190 R8 2.73746 0.00000 0.00000 0.00000 0.00000 2.73746 R9 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R10 2.45839 0.00000 0.00000 0.00000 0.00000 2.45839 R11 2.60363 0.00000 0.00000 0.00000 0.00000 2.60363 R12 2.50957 0.00000 0.00000 0.00000 0.00000 2.50957 R13 2.50371 -0.00000 0.00000 -0.00000 -0.00000 2.50371 R14 2.56150 -0.00000 0.00000 -0.00000 -0.00000 2.56149 R15 2.20974 -0.00000 0.00000 -0.00000 -0.00000 2.20974 R16 2.94492 0.00000 0.00000 -0.00000 -0.00000 2.94492 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R19 2.88153 -0.00000 0.00000 -0.00000 -0.00000 2.88153 R20 2.83703 0.00000 0.00000 0.00000 0.00000 2.83703 R21 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 R22 2.06700 -0.00000 0.00000 -0.00000 -0.00000 2.06700 R23 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R24 2.63619 0.00000 0.00000 0.00000 0.00000 2.63619 R25 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 R29 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R30 2.62872 -0.00000 0.00000 -0.00000 -0.00000 2.62872 R31 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R32 2.60154 0.00000 0.00000 0.00000 0.00000 2.60154 R33 2.76649 0.00000 0.00000 0.00000 0.00000 2.76649 R34 2.62186 0.00000 0.00000 0.00000 0.00000 2.62186 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R39 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R40 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R41 2.65299 0.00000 0.00000 0.00000 0.00000 2.65299 R42 2.04276 -0.00000 0.00000 -0.00000 -0.00000 2.04276 R43 2.61432 -0.00000 0.00000 -0.00000 -0.00000 2.61432 R44 2.05150 -0.00000 0.00000 -0.00000 -0.00000 2.05150 R45 2.61660 -0.00000 0.00000 -0.00000 -0.00000 2.61660 R46 2.04942 0.00000 0.00000 0.00000 0.00000 2.04943 R47 2.65458 0.00000 0.00000 -0.00000 -0.00000 2.65458 R48 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R49 2.65228 -0.00000 0.00000 -0.00000 -0.00000 2.65228 R50 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R51 2.69029 0.00000 0.00000 -0.00000 -0.00000 2.69029 A1 1.55751 0.00000 0.00000 0.00000 0.00000 1.55751 A2 1.86488 -0.00000 0.00000 -0.00000 -0.00000 1.86488 A3 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A4 1.91190 -0.00000 0.00000 -0.00000 -0.00000 1.91190 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95131 -0.00000 0.00000 -0.00000 -0.00000 1.95131 A7 1.77993 -0.00000 0.00000 -0.00000 -0.00000 1.77993 A8 1.78517 -0.00000 0.00000 -0.00000 -0.00000 1.78517 A9 1.86447 -0.00000 0.00000 0.00000 0.00000 1.86447 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93328 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.91470 0.00000 0.00000 0.00000 0.00000 1.91470 A14 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A15 1.93779 -0.00000 0.00000 -0.00000 -0.00000 1.93779 A16 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A17 1.84964 -0.00000 0.00000 0.00000 0.00000 1.84964 A18 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A19 1.90738 0.00000 0.00000 0.00000 0.00000 1.90738 A20 1.87874 -0.00000 0.00000 0.00000 0.00000 1.87874 A21 1.93277 -0.00000 0.00000 0.00000 0.00000 1.93277 A22 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A23 1.87592 -0.00000 0.00000 -0.00000 -0.00000 1.87592 A24 1.89711 0.00000 0.00000 -0.00000 -0.00000 1.89711 A25 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A26 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A27 2.14087 0.00000 0.00000 0.00000 0.00000 2.14088 A28 2.11268 -0.00000 0.00000 -0.00000 -0.00000 2.11268 A29 2.02959 0.00000 0.00000 0.00000 0.00000 2.02959 A30 1.92549 0.00000 0.00000 -0.00000 -0.00000 1.92549 A31 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A32 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A33 1.89509 0.00000 0.00000 -0.00000 -0.00000 1.89509 A34 1.89202 0.00000 0.00000 0.00000 0.00000 1.89202 A35 1.89028 0.00000 0.00000 0.00000 0.00000 1.89028 A36 1.98681 -0.00000 0.00000 0.00000 0.00000 1.98681 A37 2.11149 0.00000 0.00000 0.00000 0.00000 2.11149 A38 2.18487 -0.00000 0.00000 -0.00000 -0.00000 2.18487 A39 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A40 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 A41 2.16052 -0.00000 0.00000 -0.00000 -0.00000 2.16052 A42 2.13351 -0.00000 0.00000 -0.00000 -0.00000 2.13351 A43 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 A44 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A45 2.00101 -0.00000 0.00000 -0.00000 -0.00000 2.00101 A46 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A47 2.20068 0.00000 0.00000 0.00000 0.00000 2.20068 A48 2.04556 0.00000 0.00000 0.00000 0.00000 2.04556 A49 2.11303 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A50 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A51 2.06657 -0.00000 0.00000 -0.00000 -0.00000 2.06657 A52 2.12233 -0.00000 0.00000 -0.00000 -0.00000 2.12233 A53 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A54 1.93161 0.00000 0.00000 0.00000 0.00000 1.93161 A55 2.13622 -0.00000 0.00000 -0.00000 -0.00000 2.13622 A56 2.21531 -0.00000 0.00000 -0.00000 -0.00000 2.21531 A57 1.92810 -0.00000 0.00000 -0.00000 -0.00000 1.92810 A58 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 A59 2.25061 -0.00000 0.00000 -0.00000 -0.00000 2.25061 A60 2.06826 -0.00000 0.00000 -0.00000 -0.00000 2.06826 A61 2.08431 -0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13062 0.00000 0.00000 0.00000 0.00000 2.13062 A63 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A64 2.09163 0.00000 0.00000 0.00000 0.00000 2.09163 A65 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 A66 2.01591 0.00000 0.00000 0.00000 0.00000 2.01591 A67 2.11535 -0.00000 0.00000 -0.00000 -0.00000 2.11535 A68 2.15189 -0.00000 0.00000 -0.00000 -0.00000 2.15189 A69 2.11163 -0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09734 0.00000 0.00000 -0.00000 -0.00000 2.09734 A71 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A72 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A73 2.07290 0.00000 0.00000 0.00000 0.00000 2.07290 A74 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A75 2.09280 -0.00000 0.00000 -0.00000 -0.00000 2.09280 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A79 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A80 2.08920 0.00000 0.00000 0.00000 0.00000 2.08920 A81 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A82 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A83 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14213 0.00000 0.00000 0.00000 0.00000 3.14213 D1 0.00789 0.00000 0.00000 0.00001 0.00001 0.00790 D2 -3.12858 0.00000 0.00000 0.00000 0.00000 -3.12858 D3 -0.00653 -0.00000 0.00000 -0.00001 -0.00001 -0.00653 D4 -3.13680 -0.00000 0.00000 -0.00000 -0.00000 -3.13680 D5 -2.87604 -0.00000 0.00000 -0.00000 -0.00000 -2.87604 D6 -0.80096 0.00000 0.00000 -0.00000 -0.00000 -0.80096 D7 1.32263 -0.00000 0.00000 -0.00000 -0.00000 1.32263 D8 3.00390 0.00000 0.00000 0.00000 0.00000 3.00390 D9 0.01626 0.00000 0.00000 0.00000 0.00000 0.01626 D10 -1.03712 -0.00000 0.00000 -0.00000 -0.00000 -1.03712 D11 1.04769 -0.00000 0.00000 -0.00000 -0.00000 1.04769 D12 3.10285 -0.00000 0.00000 -0.00000 -0.00000 3.10285 D13 1.91488 -0.00000 0.00000 -0.00000 -0.00000 1.91488 D14 -2.28350 -0.00000 0.00000 -0.00000 -0.00000 -2.28350 D15 -0.22834 -0.00000 0.00000 -0.00000 -0.00000 -0.22834 D16 -0.02309 -0.00000 0.00000 -0.00000 -0.00000 -0.02309 D17 3.12813 -0.00000 0.00000 -0.00000 -0.00000 3.12813 D18 -2.99026 -0.00000 0.00000 0.00000 0.00000 -2.99026 D19 0.16096 -0.00000 0.00000 -0.00000 -0.00000 0.16096 D20 -0.00684 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 3.12938 -0.00000 0.00000 -0.00000 -0.00000 3.12938 D22 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D23 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D24 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D25 3.12805 -0.00000 0.00000 -0.00000 -0.00000 3.12805 D26 0.01851 -0.00000 0.00000 0.00000 0.00000 0.01851 D27 -3.13325 -0.00000 0.00000 0.00000 0.00000 -3.13325 D28 -0.00832 0.00000 0.00000 0.00000 0.00000 -0.00832 D29 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D30 -0.94529 0.00000 0.00000 0.00000 0.00000 -0.94528 D31 1.22316 0.00000 0.00000 0.00000 0.00000 1.22316 D32 -3.01458 0.00000 0.00000 0.00000 0.00000 -3.01458 D33 -3.00467 -0.00000 0.00000 0.00000 0.00000 -3.00467 D34 -0.83622 -0.00000 0.00000 0.00000 0.00000 -0.83622 D35 1.20922 -0.00000 0.00000 0.00000 0.00000 1.20923 D36 1.15120 -0.00000 0.00000 0.00000 0.00000 1.15120 D37 -2.96354 -0.00000 0.00000 0.00000 0.00000 -2.96354 D38 -0.91809 -0.00000 0.00000 0.00000 0.00000 -0.91809 D39 1.28281 -0.00000 0.00000 -0.00000 -0.00000 1.28281 D40 -0.80383 -0.00000 0.00000 -0.00000 -0.00000 -0.80383 D41 -2.90505 -0.00000 0.00000 -0.00000 -0.00000 -2.90505 D42 -2.96217 0.00000 0.00000 0.00000 0.00000 -2.96217 D43 1.23437 0.00000 0.00000 0.00000 0.00000 1.23438 D44 -0.86684 -0.00000 0.00000 0.00000 0.00000 -0.86684 D45 -0.84337 0.00000 0.00000 0.00000 0.00000 -0.84337 D46 -2.93001 0.00000 0.00000 0.00000 0.00000 -2.93001 D47 1.25196 0.00000 0.00000 0.00000 0.00000 1.25196 D48 -3.05296 -0.00000 0.00000 0.00000 0.00000 -3.05296 D49 0.07848 -0.00000 0.00000 0.00000 0.00000 0.07848 D50 1.17617 0.00000 0.00000 0.00000 0.00000 1.17617 D51 -1.97557 0.00000 0.00000 0.00000 0.00000 -1.97557 D52 -0.94734 -0.00000 0.00000 0.00000 0.00000 -0.94734 D53 2.18411 -0.00000 0.00000 -0.00000 -0.00000 2.18411 D54 1.11785 0.00000 0.00000 0.00000 0.00000 1.11785 D55 -0.98053 0.00000 0.00000 0.00000 0.00000 -0.98053 D56 -3.07412 0.00000 0.00000 0.00000 0.00000 -3.07412 D57 -1.06642 -0.00000 0.00000 0.00000 0.00000 -1.06642 D58 3.11839 -0.00000 0.00000 0.00000 0.00000 3.11839 D59 1.02479 -0.00000 0.00000 0.00000 0.00000 1.02480 D60 -3.13122 0.00000 0.00000 0.00000 0.00000 -3.13122 D61 1.05359 0.00000 0.00000 0.00000 0.00000 1.05359 D62 -1.04000 0.00000 0.00000 0.00000 0.00000 -1.04000 D63 1.78150 0.00000 0.00000 0.00000 0.00000 1.78150 D64 -1.35437 -0.00000 0.00000 -0.00000 -0.00000 -1.35437 D65 -2.32866 0.00000 0.00000 0.00000 0.00000 -2.32866 D66 0.81866 -0.00000 0.00000 -0.00000 -0.00000 0.81866 D67 -0.24647 0.00000 0.00000 0.00000 0.00000 -0.24646 D68 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90086 D69 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D70 3.12866 -0.00000 0.00000 -0.00000 -0.00000 3.12866 D71 -3.13153 0.00000 0.00000 0.00000 0.00000 -3.13153 D72 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D73 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D76 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D77 3.13229 -0.00000 0.00000 -0.00000 -0.00000 3.13229 D78 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D79 0.00377 -0.00000 0.00000 -0.00000 -0.00000 0.00377 D80 -3.13555 -0.00000 0.00000 -0.00000 -0.00000 -3.13555 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D83 3.13645 0.00000 0.00000 0.00000 0.00000 3.13645 D84 -0.00518 0.00000 0.00000 0.00000 0.00000 -0.00518 D85 0.00431 0.00000 0.00000 0.00000 0.00000 0.00432 D86 3.13337 0.00000 0.00000 0.00000 0.00000 3.13337 D87 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D88 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D89 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D90 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D91 -0.00297 0.00000 0.00000 -0.00000 -0.00000 -0.00297 D92 3.13829 0.00000 0.00000 -0.00000 -0.00000 3.13829 D93 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D94 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D97 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D98 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D99 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D100 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D101 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D102 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D104 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D105 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D106 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D107 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D108 -3.13963 -0.00000 0.00000 0.00000 0.00000 -3.13963 D109 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D110 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D111 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D112 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D113 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D114 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D115 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D116 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D117 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D121 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D122 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 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=-3.066327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758132 -1.461501 2.590176 2 9 0 -3.559833 -1.035960 1.723937 3 9 0 -6.950505 -0.992188 -1.512420 4 8 0 -0.808638 0.392201 -1.201003 5 7 0 -2.250441 1.997198 0.861966 6 7 0 1.599332 -1.025360 0.197305 7 7 0 -2.027249 2.788612 -0.222540 8 7 0 -3.931179 3.411747 0.844136 9 7 0 8.790209 0.597599 -1.731553 10 6 0 -1.522901 -0.147843 -0.109712 11 6 0 -0.843113 -1.503829 0.247716 12 6 0 -1.422200 0.829619 1.083827 13 6 0 -2.986265 -0.387589 -0.484561 14 6 0 -0.759059 -2.412506 -0.973914 15 6 0 0.515600 -1.312841 0.857064 16 6 0 -3.939059 -0.818669 0.438700 17 6 0 -3.441161 -0.169998 -1.786945 18 6 0 2.687846 -0.897230 1.032167 19 6 0 -5.272380 -1.028817 0.128399 20 6 0 -4.768618 -0.368608 -2.152259 21 6 0 -3.391854 2.374411 1.467384 22 6 0 2.414657 -1.097107 2.366581 23 6 0 -5.662827 -0.795947 -1.182435 24 6 0 3.995919 -0.576528 0.458339 25 6 0 -3.064385 3.616824 -0.177603 26 6 0 5.137624 -0.435934 1.264013 27 6 0 4.126785 -0.403087 -0.928650 28 6 0 6.368421 -0.134539 0.708857 29 6 0 5.353373 -0.101611 -1.495956 30 6 0 6.487468 0.035253 -0.680495 31 6 0 7.751766 0.344272 -1.257398 32 1 0 -1.483462 -1.972235 1.003893 33 1 0 -0.381309 1.148962 1.188643 34 1 0 -1.746026 0.371077 2.019029 35 1 0 -0.116231 -1.966647 -1.734243 36 1 0 -1.750221 -2.572449 -1.405983 37 1 0 -0.344100 -3.384456 -0.698265 38 1 0 -1.063849 1.329651 -1.269318 39 1 0 -2.719604 0.159467 -2.526923 40 1 0 -5.976161 -1.358937 0.882105 41 1 0 -5.110172 -0.197535 -3.166370 42 1 0 -3.773559 1.874724 2.347215 43 1 0 3.088280 -1.060493 3.210883 44 1 0 -3.186870 4.401174 -0.911303 45 1 0 5.065360 -0.563482 2.339677 46 1 0 3.246592 -0.509198 -1.553278 47 1 0 7.243618 -0.028655 1.341007 48 1 0 5.443849 0.029808 -2.569111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424509 0.000000 3 F 8.744977 4.687492 0.000000 4 O 4.501558 4.261924 6.303653 0.000000 5 N 4.899063 3.414315 6.055141 2.985071 0.000000 6 N 2.573649 5.380306 8.719172 3.124590 4.939472 7 N 5.808027 4.556856 6.340085 2.860976 1.360993 8 N 6.984758 4.549071 5.836466 4.801095 2.196850 9 N 9.350481 12.927972 15.822310 9.615692 11.427211 10 C 3.770704 2.880992 5.669162 1.411643 2.464685 11 C 2.837762 3.127091 6.376526 2.386400 3.822965 12 C 3.503165 2.908539 6.373510 2.405876 1.448601 13 C 4.962641 2.372094 4.139714 2.421451 2.835803 14 C 3.988611 4.125241 6.375052 2.814322 5.004015 15 C 1.756303 4.175798 7.839643 2.982686 4.313626 16 C 5.206312 1.357521 3.592462 3.735555 3.310542 17 C 6.201713 3.618048 3.614810 2.754919 3.623711 18 C 2.543538 6.287390 9.969039 4.344546 5.726548 19 C 6.527989 2.340643 2.347282 4.869456 4.339009 20 C 7.364107 4.114780 2.357727 4.143085 4.585172 21 C 5.761707 3.424130 5.733866 4.209804 1.345974 22 C 1.710804 6.009264 10.137253 5.033421 5.796700 23 C 7.476916 3.595440 1.343694 4.997519 4.860618 24 C 3.976326 7.674777 11.130178 5.174516 6.767865 25 C 6.932650 5.050715 6.174679 4.066194 2.089593 26 C 4.689397 8.730253 12.415348 6.490004 7.788792 27 C 4.984998 8.156031 11.108293 5.006502 7.045331 28 C 6.064284 10.020638 13.530093 7.445482 8.879895 29 C 6.297779 9.522918 12.336077 6.188798 8.233030 30 C 6.764825 10.386388 13.502846 7.323353 9.087324 31 C 8.183859 11.779035 14.765091 8.560724 10.357027 32 H 2.793186 2.388805 6.097612 3.302652 4.045343 33 H 3.174451 3.894025 7.418531 2.542775 2.078431 34 H 3.155211 2.314461 6.435544 3.353767 2.058519 35 H 4.440752 4.968258 6.906958 2.515539 5.196846 36 H 4.847198 3.928345 5.436129 3.117330 5.125962 37 H 3.965667 4.660841 7.073216 3.838188 5.918670 38 H 5.099592 4.559126 6.332674 0.973967 2.529029 39 H 6.395849 4.494980 4.500671 2.337524 3.883546 40 H 6.948290 2.579077 2.611053 5.840302 5.014483 41 H 8.316996 5.198232 2.598817 4.765884 5.405775 42 H 5.632553 2.984331 5.762721 4.855768 2.130928 43 H 2.444520 6.812417 11.094659 6.063088 6.585501 44 H 7.886340 6.053595 6.604138 4.670308 3.130572 45 H 4.406972 8.660042 12.625508 6.924854 7.890606 46 H 4.926208 7.572651 10.208611 4.169114 6.506365 47 H 6.758328 10.857064 14.510119 8.454452 9.719604 48 H 7.127285 10.031571 12.481229 6.410666 8.651301 6 7 8 9 10 6 N 0.000000 7 N 5.279653 0.000000 8 N 7.119892 2.269591 0.000000 9 N 7.619921 11.139796 13.281089 0.000000 10 C 3.257703 2.981587 4.402308 10.466436 0.000000 11 C 2.489379 4.477540 5.835645 10.056559 1.558385 12 C 3.654658 2.431117 3.608298 10.595919 1.545997 13 C 4.679679 3.328155 4.134399 11.883220 1.529518 14 C 2.976228 5.405968 6.876742 10.041079 2.541456 15 C 1.300923 4.945053 6.488124 8.878055 2.539166 16 C 5.547500 4.135786 4.249807 12.990384 2.566824 17 C 5.484110 3.633164 4.471197 12.255557 2.548201 18 C 1.377779 6.114887 7.900262 6.863782 4.426721 19 C 6.872058 5.022628 4.693582 14.277992 3.858939 20 C 6.819278 4.605100 4.895995 13.599718 3.841277 21 C 6.171181 2.211233 1.324906 12.719784 3.513116 22 C 2.318548 6.444602 7.932039 7.766234 4.747367 23 C 7.395624 5.194986 4.980992 14.530442 4.325478 24 C 2.452187 6.932988 8.882233 5.399946 5.564515 25 C 6.590955 1.328008 1.355485 12.331337 4.068600 26 C 3.742299 7.996433 9.860230 4.835595 6.806813 27 C 2.836022 6.968334 9.089913 4.836687 5.714434 28 C 4.878470 8.938657 10.893862 3.515207 7.933675 29 C 4.220577 8.027986 10.199148 3.515144 7.014767 30 C 5.078318 8.960531 11.057731 2.592985 8.032766 31 C 6.468732 10.132861 12.260386 1.169342 9.358355 32 H 3.324270 4.946261 5.916427 10.937780 2.137774 33 H 3.103766 2.718273 4.223797 9.640969 2.161171 34 H 4.057109 3.308805 3.924404 11.186171 2.202409 35 H 2.749555 5.343194 7.080183 9.268227 2.815292 36 H 4.022874 5.497113 6.755014 11.011624 2.758751 37 H 3.185012 6.416079 7.838018 10.017985 3.494515 38 H 3.845723 2.037756 4.125942 9.892017 1.933495 39 H 5.241988 3.563978 4.838313 11.545578 2.714672 40 H 7.613693 5.832350 5.190647 15.122993 4.720379 41 H 7.550963 5.204577 5.522780 13.996840 4.713188 42 H 6.473064 3.238585 2.155582 13.270857 3.897785 43 H 3.361526 7.264478 8.653048 7.725861 5.755195 44 H 7.320110 2.102254 2.148145 12.593268 4.909674 45 H 4.100786 8.252672 9.948709 5.638929 7.041125 46 H 2.458542 6.360803 8.523016 5.655835 4.996251 47 H 5.844608 9.814818 11.702963 3.496392 8.886543 48 H 4.852499 8.302692 10.534653 3.496000 7.390250 11 12 13 14 15 11 C 0.000000 12 C 2.545466 0.000000 13 C 2.524940 2.527397 0.000000 14 C 1.524841 3.896848 3.049624 0.000000 15 C 1.501294 2.897694 3.862527 2.487267 0.000000 16 C 3.176602 3.076949 1.395011 3.827296 4.501469 17 C 3.559327 3.649215 1.396597 3.589364 4.894164 18 C 3.667560 4.458380 5.895399 4.266330 2.218568 19 C 4.456263 4.380697 2.452186 4.847655 5.840577 20 C 4.739008 4.806923 2.440975 4.652158 6.153906 21 C 4.798376 2.532397 3.406352 5.983821 5.407081 22 C 3.907438 4.480982 6.148365 4.791832 2.435487 23 C 5.077014 5.075561 2.796027 5.167561 6.526845 24 C 4.931580 5.632451 7.048096 5.294523 3.579631 25 C 5.597859 3.472246 4.016920 6.503957 6.179679 26 C 6.159746 6.683217 8.310080 6.609540 4.722042 27 C 5.224496 6.029997 7.126917 5.283114 4.130022 28 C 7.354851 7.859007 9.433899 7.669539 5.972091 29 C 6.588099 7.309642 8.405610 6.555501 5.514329 30 C 7.547700 8.142893 9.485189 7.654396 6.312262 31 C 8.919237 9.480430 10.790654 8.950661 7.718748 32 H 1.096018 2.803663 2.642918 2.151817 2.110121 33 H 2.852350 1.093810 3.456356 4.183707 2.640997 34 H 2.732777 1.090746 2.895122 4.204777 3.049704 35 H 2.161185 4.179255 3.506027 1.090926 2.746187 36 H 2.167837 4.228571 2.674030 1.093009 3.441212 37 H 2.163482 4.700700 4.000990 1.092182 2.729417 38 H 3.221602 2.432229 2.694521 3.766152 3.741513 39 H 3.739839 3.894852 2.131108 3.587565 4.907709 40 H 5.174131 5.056583 3.427940 5.636752 6.491974 41 H 5.618735 5.720171 3.426252 5.352116 7.005801 42 H 4.940650 2.866580 3.709022 6.204631 5.547793 43 H 4.942950 5.333041 7.142073 5.843157 3.496116 44 H 6.457985 4.455402 4.811923 7.233562 7.034585 45 H 6.338029 6.753246 8.534397 6.951448 4.843552 46 H 4.578052 5.526696 6.324987 4.472526 3.730135 47 H 8.292565 8.712013 10.397694 8.665128 6.866553 48 H 7.057793 7.818330 8.694044 6.854606 6.150530 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653889 6.785351 0.000000 19 C 1.384989 2.785584 8.012447 0.000000 20 C 2.757497 1.391057 8.125199 2.427149 0.000000 21 C 3.399027 4.131236 6.917788 4.112325 4.745676 22 C 6.645597 7.238917 1.376678 8.006539 8.517632 23 C 2.366426 2.386010 8.639934 1.387430 1.386646 24 C 7.938696 7.779250 1.463962 9.285192 9.147434 25 C 4.562727 4.131823 7.411369 5.152752 4.763123 26 C 9.122160 9.109041 2.503590 10.488533 10.478982 27 C 8.191471 7.620027 2.481840 9.479093 8.979232 28 C 10.333691 10.122164 3.772647 11.689522 11.501061 29 C 9.518737 8.799613 3.758917 10.789109 10.146759 30 C 10.521133 9.992199 4.270816 11.835565 11.359078 31 C 11.870323 11.217242 5.694447 13.169441 12.572548 32 H 2.771302 3.856089 4.307696 4.001553 4.829613 33 H 4.134195 4.467267 3.692032 5.457968 5.719539 34 H 2.953360 4.201392 4.716112 4.239028 5.204118 35 H 4.544617 3.779667 4.081608 5.561909 4.936919 36 H 3.357024 2.962462 5.333608 4.140378 3.811110 37 H 4.560667 4.594536 4.286418 5.524524 5.548495 38 H 3.974851 2.858059 4.932651 5.022720 4.170010 39 H 3.352422 1.084785 6.559287 3.870325 2.148881 40 H 2.153668 3.868285 8.677598 1.082755 3.412664 41 H 3.841073 2.165449 8.884051 3.401889 1.083673 42 H 3.305176 4.624139 7.152820 3.949703 5.125227 43 H 7.558239 8.270724 2.221217 8.910856 9.537968 44 H 5.443809 4.661226 8.146315 5.908903 5.176168 45 H 9.206432 9.462809 2.733779 10.581832 10.813075 46 H 7.463064 6.700426 2.673443 8.698904 8.038789 47 H 11.246801 11.134117 4.648104 12.614315 12.514483 48 H 9.889681 8.921609 4.628624 11.101118 10.228733 21 22 23 24 25 21 C 0.000000 22 C 6.824629 0.000000 23 C 4.714873 8.827908 0.000000 24 C 8.019065 2.532347 9.799574 0.000000 25 C 2.087297 7.662501 5.218633 8.236293 0.000000 26 C 8.982839 3.011206 11.079913 1.404410 9.261537 27 C 8.365728 3.777777 9.800778 1.403904 8.272647 28 C 10.106096 4.393955 12.196941 2.426290 10.190014 29 C 9.559867 4.954418 11.042511 2.426417 9.296422 30 C 10.377189 5.211018 12.189032 2.806962 10.213641 31 C 11.650157 6.610260 13.463173 4.230604 11.351858 32 H 4.769708 4.221149 4.861149 5.680602 5.927296 33 H 3.262331 3.774889 6.107300 4.761385 3.893054 34 H 2.650738 4.425792 5.191594 6.025250 4.134990 35 H 6.310697 4.896759 5.695591 4.863088 6.503067 36 H 5.951690 5.809912 4.302838 6.362195 6.445389 37 H 6.866105 4.715504 5.934953 5.296976 7.529208 38 H 3.741747 5.586494 5.067180 5.676228 3.228800 39 H 4.616533 7.203193 3.373874 7.385914 4.194221 40 H 4.578109 8.525143 2.162744 10.011699 5.861708 41 H 5.571283 9.383274 2.144650 9.808315 5.259972 42 H 1.081430 6.864850 4.812509 8.363090 3.148420 43 H 7.538600 1.080720 9.795566 2.938457 8.438864 44 H 3.131762 8.506041 5.763154 8.845671 1.080982 45 H 8.995364 2.704017 11.293950 2.164095 9.481794 46 H 7.842739 4.050068 8.921743 2.147703 7.664527 47 H 10.904309 5.050966 13.173185 3.409812 11.038597 48 H 9.993002 5.899746 11.223323 3.410220 9.538136 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413546 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451338 2.451124 1.423643 32 H 6.801961 6.137738 8.069464 7.516036 8.390644 33 H 5.742491 5.216771 6.887411 6.454269 7.205146 34 H 6.971797 6.616498 8.235074 7.935995 8.671253 35 H 6.239841 4.593135 7.167710 5.783745 6.980461 36 H 7.689993 6.282769 8.736607 7.521581 8.670984 37 H 6.526378 5.378704 7.589459 6.623789 7.639702 38 H 6.927721 5.482802 7.829155 6.578800 7.684046 39 H 8.744240 7.052942 9.651369 8.142728 9.391214 40 H 11.158585 10.308347 12.406365 11.644500 12.638336 41 H 11.167025 9.506368 12.115257 10.596474 11.863348 42 H 9.269393 8.850715 10.468100 10.098354 10.855384 43 H 2.894855 4.318149 4.228102 5.310785 5.281852 44 H 9.870503 8.750473 10.700524 9.672261 10.616372 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873428 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409796 2.159240 48 H 3.873439 2.147828 3.409827 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786168 0.000000 33 H 8.530976 3.315229 0.000000 34 H 10.047076 2.567207 1.776822 0.000000 35 H 8.214201 3.060513 4.280251 4.712562 0.000000 36 H 9.940679 2.497783 4.738660 4.516090 1.773323 37 H 8.930794 2.487942 4.910568 4.842842 1.770695 38 H 8.870522 4.030634 2.557358 3.492486 3.461172 39 H 10.549665 4.305678 4.500239 4.653849 3.453441 40 H 13.997656 4.536002 6.138884 4.709522 6.446190 41 H 13.014114 5.804626 6.568207 6.207187 5.488187 42 H 12.172454 4.674201 3.657373 2.545496 6.692569 43 H 6.609614 5.157801 4.583579 5.180774 5.961902 44 H 11.671846 6.869492 4.780986 5.186961 7.117246 45 H 4.580365 6.830518 5.824392 6.882673 6.739034 46 H 4.594839 5.572523 4.840381 6.201814 3.669535 47 H 2.673761 8.947239 7.716833 9.024034 8.208553 48 H 2.673193 8.047495 7.021801 8.535912 5.966349 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964362 4.802806 0.000000 39 H 3.107986 4.641811 2.385881 0.000000 40 H 4.956463 6.190349 5.998995 4.952997 0.000000 41 H 4.475315 6.242072 4.722694 2.500232 4.299877 42 H 6.160985 6.978188 4.551807 5.273533 4.177866 43 H 6.856570 5.697672 6.559357 8.254831 9.363567 44 H 7.137232 8.291126 3.750953 4.562964 6.646452 45 H 8.032314 6.815368 7.360434 9.209350 11.165682 46 H 5.408035 4.678806 4.694880 6.081989 9.576655 47 H 9.741970 8.543623 8.813216 10.689344 13.294465 48 H 7.738168 6.975501 6.762335 8.164592 12.010668 41 42 43 44 45 41 H 0.000000 42 H 6.039902 0.000000 43 H 10.422508 7.513072 0.000000 44 H 5.471064 4.164745 9.284381 0.000000 45 H 11.575488 9.169045 2.216949 10.164447 0.000000 46 H 8.516731 8.377318 4.798564 8.118702 4.297204 47 H 13.151467 11.225573 4.672040 11.553846 2.455237 48 H 10.573351 10.608232 6.336071 9.815624 4.958976 46 47 48 46 H 0.000000 47 H 4.958228 0.000000 48 H 2.479996 4.304835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935932 0.0606233 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3326952677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2330 1756. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 2 cycles NFock= 2 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 -0.000000526 -0.000004170 -0.000002131 2 9 -0.000000314 -0.000003163 -0.000002371 3 9 0.000000468 0.000002202 -0.000003071 4 8 0.000000368 0.000001985 0.000000729 5 7 -0.000000438 -0.000001801 0.000003359 6 7 -0.000000061 -0.000000219 -0.000001260 7 7 0.000000147 0.000000344 0.000004267 8 7 -0.000000073 -0.000001882 0.000005095 9 7 0.000000347 0.000003373 0.000003284 10 6 0.000000054 0.000000051 -0.000000455 11 6 0.000000056 -0.000000512 -0.000002566 12 6 -0.000000286 -0.000002004 0.000001211 13 6 0.000000143 0.000000635 -0.000001014 14 6 0.000000322 0.000001576 -0.000004105 15 6 -0.000000152 -0.000001633 -0.000001882 16 6 -0.000000209 -0.000001016 -0.000002095 17 6 0.000000308 0.000002848 -0.000001040 18 6 -0.000000197 -0.000001557 -0.000000579 19 6 0.000000013 -0.000000498 -0.000002838 20 6 0.000000412 0.000003368 -0.000001478 21 6 -0.000000635 -0.000002513 0.000003420 22 6 -0.000000491 -0.000004135 -0.000001137 23 6 0.000000277 0.000001695 -0.000002454 24 6 -0.000000047 -0.000000595 0.000000188 25 6 -0.000000508 0.000000232 0.000005743 26 6 -0.000000259 -0.000001935 0.000000624 27 6 0.000000167 0.000001736 0.000000466 28 6 -0.000000233 -0.000000941 0.000001549 29 6 0.000000287 0.000002778 0.000001155 30 6 0.000000115 0.000001451 0.000001884 31 6 0.000000423 0.000002496 0.000002403 32 1 -0.000000158 -0.000001815 -0.000003494 33 1 -0.000000295 -0.000002052 0.000002067 34 1 -0.000000497 -0.000003579 0.000000435 35 1 0.000000485 0.000002914 -0.000003171 36 1 0.000000429 0.000002271 -0.000004600 37 1 0.000000317 0.000001143 -0.000005643 38 1 0.000000213 0.000002122 0.000002239 39 1 0.000000576 0.000004127 -0.000000155 40 1 -0.000000132 -0.000001832 -0.000003506 41 1 0.000000744 0.000005107 -0.000001307 42 1 -0.000000595 -0.000004223 0.000002490 43 1 -0.000000702 -0.000005378 -0.000000925 44 1 0.000000029 0.000001333 0.000006946 45 1 -0.000000527 -0.000003774 0.000000385 46 1 0.000000359 0.000002777 0.000000066 47 1 -0.000000313 -0.000001957 0.000001800 48 1 0.000000591 0.000004623 0.000001471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006946 RMS 0.000002182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000046 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 DE= -1.86D-11 DEPred=-3.07D-12 R= 6.08D+00 Trust test= 6.08D+00 RLast= 1.56D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00117 0.00216 0.00288 0.00491 0.00553 Eigenvalues --- 0.00594 0.00986 0.01328 0.01473 0.01508 Eigenvalues --- 0.01570 0.01804 0.01894 0.02031 0.02042 Eigenvalues --- 0.02115 0.02123 0.02133 0.02149 0.02171 Eigenvalues --- 0.02173 0.02197 0.02207 0.02212 0.02231 Eigenvalues --- 0.02240 0.02257 0.02265 0.02275 0.02428 Eigenvalues --- 0.02466 0.02503 0.02914 0.03103 0.03945 Eigenvalues --- 0.04594 0.04917 0.05087 0.05472 0.05634 Eigenvalues --- 0.05661 0.05765 0.05889 0.06109 0.06964 Eigenvalues --- 0.08004 0.08094 0.08368 0.09341 0.12542 Eigenvalues --- 0.14584 0.15648 0.15914 0.15992 0.15999 Eigenvalues --- 0.16000 0.16002 0.16009 0.16011 0.16024 Eigenvalues --- 0.16046 0.16063 0.16120 0.16349 0.17029 Eigenvalues --- 0.17844 0.19438 0.19837 0.21125 0.21935 Eigenvalues --- 0.22556 0.22819 0.23402 0.23861 0.24046 Eigenvalues --- 0.24187 0.24294 0.24713 0.24946 0.24970 Eigenvalues --- 0.24992 0.25439 0.25704 0.26031 0.26953 Eigenvalues --- 0.27755 0.27985 0.29513 0.30326 0.32050 Eigenvalues --- 0.32792 0.33214 0.34011 0.34188 0.34391 Eigenvalues --- 0.34506 0.34528 0.34589 0.34906 0.35304 Eigenvalues --- 0.35360 0.35385 0.35446 0.35545 0.35616 Eigenvalues --- 0.35665 0.35823 0.35922 0.36237 0.36745 Eigenvalues --- 0.37438 0.41459 0.41768 0.42088 0.42350 Eigenvalues --- 0.43300 0.43715 0.45113 0.45251 0.45922 Eigenvalues --- 0.46684 0.46863 0.47095 0.47331 0.47505 Eigenvalues --- 0.48005 0.48577 0.49443 0.50223 0.50817 Eigenvalues --- 0.52192 0.53214 0.54428 0.55557 0.59485 Eigenvalues --- 0.61730 0.63298 1.22297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.26161620D-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= 1.16769083D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 -0.00000 0.00000 0.00000 0.00000 3.31893 R2 3.23295 -0.00000 0.00000 -0.00000 -0.00000 3.23295 R3 2.56534 0.00000 0.00000 0.00000 0.00000 2.56534 R4 2.53921 -0.00000 0.00000 -0.00000 -0.00000 2.53921 R5 2.66762 0.00000 0.00000 -0.00000 -0.00000 2.66762 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57190 0.00000 0.00000 0.00000 0.00000 2.57191 R8 2.73746 -0.00000 0.00000 -0.00000 -0.00000 2.73746 R9 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R10 2.45839 0.00000 0.00000 -0.00000 -0.00000 2.45839 R11 2.60363 0.00000 0.00000 0.00000 0.00000 2.60363 R12 2.50957 0.00000 0.00000 0.00000 0.00000 2.50957 R13 2.50371 -0.00000 0.00000 -0.00000 -0.00000 2.50371 R14 2.56149 -0.00000 0.00000 -0.00000 -0.00000 2.56149 R15 2.20974 -0.00000 0.00000 -0.00000 -0.00000 2.20974 R16 2.94492 -0.00000 0.00000 -0.00000 -0.00000 2.94492 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R19 2.88153 0.00000 0.00000 0.00000 0.00000 2.88153 R20 2.83703 -0.00000 0.00000 -0.00000 -0.00000 2.83703 R21 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 R22 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R23 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R24 2.63619 0.00000 0.00000 0.00000 0.00000 2.63619 R25 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 R29 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R30 2.62872 0.00000 0.00000 0.00000 0.00000 2.62872 R31 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R32 2.60154 -0.00000 0.00000 -0.00000 -0.00000 2.60154 R33 2.76649 0.00000 0.00000 -0.00000 -0.00000 2.76649 R34 2.62186 -0.00000 0.00000 -0.00000 -0.00000 2.62186 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R39 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R40 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R41 2.65299 0.00000 0.00000 0.00000 0.00000 2.65299 R42 2.04276 -0.00000 0.00000 -0.00000 -0.00000 2.04276 R43 2.61432 -0.00000 0.00000 -0.00000 -0.00000 2.61432 R44 2.05150 -0.00000 0.00000 -0.00000 -0.00000 2.05150 R45 2.61660 0.00000 0.00000 0.00000 0.00000 2.61660 R46 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R47 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R48 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R49 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R50 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R51 2.69029 0.00000 0.00000 0.00000 0.00000 2.69030 A1 1.55751 0.00000 0.00000 0.00000 0.00000 1.55751 A2 1.86488 -0.00000 0.00000 -0.00000 -0.00000 1.86488 A3 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A4 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95131 -0.00000 0.00000 -0.00000 -0.00000 1.95131 A7 1.77993 -0.00000 0.00000 -0.00000 -0.00000 1.77993 A8 1.78517 0.00000 0.00000 0.00000 0.00000 1.78517 A9 1.86447 0.00000 0.00000 0.00000 0.00000 1.86447 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93328 0.00000 0.00000 0.00000 0.00000 1.93329 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.91470 -0.00000 0.00000 0.00000 0.00000 1.91470 A14 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A15 1.93779 0.00000 0.00000 0.00000 0.00000 1.93779 A16 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A17 1.84964 -0.00000 0.00000 -0.00000 -0.00000 1.84964 A18 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A19 1.90738 -0.00000 0.00000 0.00000 0.00000 1.90738 A20 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A21 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A22 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A23 1.87592 0.00000 0.00000 0.00000 0.00000 1.87592 A24 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A25 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95713 A26 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A27 2.14088 -0.00000 0.00000 -0.00000 -0.00000 2.14087 A28 2.11268 0.00000 0.00000 0.00000 0.00000 2.11268 A29 2.02959 -0.00000 0.00000 -0.00000 -0.00000 2.02959 A30 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A31 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A32 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A33 1.89509 0.00000 0.00000 0.00000 0.00000 1.89509 A34 1.89202 0.00000 0.00000 -0.00000 -0.00000 1.89202 A35 1.89028 0.00000 0.00000 0.00000 0.00000 1.89028 A36 1.98681 -0.00000 0.00000 -0.00000 -0.00000 1.98681 A37 2.11149 0.00000 0.00000 0.00000 0.00000 2.11149 A38 2.18487 -0.00000 0.00000 -0.00000 -0.00000 2.18487 A39 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A40 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 A41 2.16052 0.00000 0.00000 0.00000 0.00000 2.16052 A42 2.13351 -0.00000 0.00000 -0.00000 -0.00000 2.13351 A43 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 A44 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A45 2.00101 0.00000 0.00000 0.00000 0.00000 2.00101 A46 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A47 2.20068 0.00000 0.00000 0.00000 0.00000 2.20068 A48 2.04556 0.00000 0.00000 0.00000 0.00000 2.04556 A49 2.11302 -0.00000 0.00000 -0.00000 -0.00000 2.11302 A50 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A51 2.06657 0.00000 0.00000 0.00000 0.00000 2.06657 A52 2.12233 -0.00000 0.00000 -0.00000 -0.00000 2.12233 A53 2.09429 0.00000 0.00000 -0.00000 -0.00000 2.09429 A54 1.93161 -0.00000 0.00000 -0.00000 -0.00000 1.93161 A55 2.13622 -0.00000 0.00000 -0.00000 -0.00000 2.13622 A56 2.21531 0.00000 0.00000 0.00000 0.00000 2.21531 A57 1.92810 -0.00000 0.00000 0.00000 0.00000 1.92810 A58 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 A59 2.25061 -0.00000 0.00000 -0.00000 -0.00000 2.25061 A60 2.06826 -0.00000 0.00000 0.00000 0.00000 2.06826 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13062 0.00000 0.00000 -0.00000 -0.00000 2.13062 A63 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A64 2.09163 -0.00000 0.00000 -0.00000 -0.00000 2.09163 A65 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 A66 2.01591 -0.00000 0.00000 -0.00000 -0.00000 2.01591 A67 2.11535 -0.00000 0.00000 -0.00000 -0.00000 2.11535 A68 2.15189 0.00000 0.00000 0.00000 0.00000 2.15189 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A71 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A72 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A73 2.07290 0.00000 0.00000 -0.00000 -0.00000 2.07290 A74 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A75 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.08999 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0.00000 0.00000 0.00000 3.13996 D102 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D103 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D104 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D105 -3.13966 0.00000 0.00000 -0.00000 -0.00000 -3.13966 D106 0.00229 0.00000 0.00000 -0.00000 -0.00000 0.00229 D107 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D108 -3.13963 0.00000 0.00000 -0.00000 -0.00000 -3.13963 D109 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D110 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D111 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D112 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D113 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D114 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D115 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D116 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D117 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D121 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D122 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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=-2.207431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758131 -1.461495 2.590177 2 9 0 -3.559832 -1.035963 1.723936 3 9 0 -6.950505 -0.992189 -1.512419 4 8 0 -0.808637 0.392202 -1.201002 5 7 0 -2.250441 1.997197 0.861965 6 7 0 1.599331 -1.025359 0.197305 7 7 0 -2.027248 2.788612 -0.222540 8 7 0 -3.931179 3.411747 0.844133 9 7 0 8.790210 0.597598 -1.731552 10 6 0 -1.522901 -0.147843 -0.109712 11 6 0 -0.843113 -1.503828 0.247716 12 6 0 -1.422201 0.829618 1.083827 13 6 0 -2.986266 -0.387589 -0.484561 14 6 0 -0.759059 -2.412506 -0.973914 15 6 0 0.515600 -1.312840 0.857064 16 6 0 -3.939059 -0.818671 0.438699 17 6 0 -3.441162 -0.169997 -1.786945 18 6 0 2.687845 -0.897229 1.032168 19 6 0 -5.272380 -1.028819 0.128399 20 6 0 -4.768619 -0.368607 -2.152258 21 6 0 -3.391855 2.374411 1.467382 22 6 0 2.414657 -1.097106 2.366582 23 6 0 -5.662827 -0.795948 -1.182434 24 6 0 3.995919 -0.576528 0.458339 25 6 0 -3.064385 3.616824 -0.177605 26 6 0 5.137625 -0.435937 1.264012 27 6 0 4.126784 -0.403084 -0.928650 28 6 0 6.368422 -0.134543 0.708856 29 6 0 5.353372 -0.101609 -1.495956 30 6 0 6.487468 0.035253 -0.680496 31 6 0 7.751766 0.344270 -1.257399 32 1 0 -1.483462 -1.972235 1.003893 33 1 0 -0.381310 1.148961 1.188644 34 1 0 -1.746027 0.371076 2.019029 35 1 0 -0.116231 -1.966647 -1.734243 36 1 0 -1.750221 -2.572449 -1.405983 37 1 0 -0.344099 -3.384456 -0.698264 38 1 0 -1.063846 1.329652 -1.269316 39 1 0 -2.719606 0.159469 -2.526923 40 1 0 -5.976160 -1.358940 0.882105 41 1 0 -5.110174 -0.197534 -3.166369 42 1 0 -3.773561 1.874723 2.347214 43 1 0 3.088280 -1.060491 3.210883 44 1 0 -3.186869 4.401173 -0.911305 45 1 0 5.065362 -0.563487 2.339676 46 1 0 3.246591 -0.509192 -1.553277 47 1 0 7.243619 -0.028661 1.341006 48 1 0 5.443847 0.029812 -2.569111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424506 0.000000 3 F 8.744977 4.687492 0.000000 4 O 4.501555 4.261924 6.303655 0.000000 5 N 4.899058 3.414317 6.055141 2.985070 0.000000 6 N 2.573649 5.380305 8.719172 3.124589 4.939471 7 N 5.808022 4.556858 6.340087 2.860975 1.360994 8 N 6.984753 4.549074 5.836465 4.801094 2.196850 9 N 9.350481 12.927971 15.822311 9.615691 11.427212 10 C 3.770702 2.880992 5.669162 1.411643 2.464685 11 C 2.837763 3.127089 6.376527 2.386400 3.822964 12 C 3.503161 2.908539 6.373510 2.405876 1.448601 13 C 4.962640 2.372094 4.139714 2.421452 2.835803 14 C 3.988613 4.125239 6.375053 2.814323 5.004014 15 C 1.756303 4.175796 7.839643 2.982685 4.313625 16 C 5.206311 1.357521 3.592462 3.735555 3.310543 17 C 6.201712 3.618048 3.614810 2.754921 3.623711 18 C 2.543538 6.287389 9.969039 4.344545 5.726547 19 C 6.527988 2.340644 2.347281 4.869457 4.339010 20 C 7.364106 4.114780 2.357727 4.143088 4.585171 21 C 5.761703 3.424133 5.733865 4.209803 1.345974 22 C 1.710804 6.009263 10.137253 5.033420 5.796699 23 C 7.476915 3.595440 1.343694 4.997521 4.860618 24 C 3.976326 7.674776 11.130178 5.174515 6.767864 25 C 6.932645 5.050718 6.174679 4.066193 2.089593 26 C 4.689397 8.730253 12.415348 6.490003 7.788794 27 C 4.984998 8.156029 11.108293 5.006500 7.045329 28 C 6.064284 10.020637 13.530094 7.445481 8.879896 29 C 6.297779 9.522916 12.336077 6.188796 8.233028 30 C 6.764825 10.386387 13.502846 7.323352 9.087325 31 C 8.183860 11.779034 14.765092 8.560723 10.357028 32 H 2.793187 2.388802 6.097612 3.302653 4.045342 33 H 3.174445 3.894026 7.418531 2.542774 2.078431 34 H 3.155207 2.314461 6.435543 3.353766 2.058519 35 H 4.440754 4.968255 6.906959 2.515540 5.196846 36 H 4.847199 3.928342 5.436130 3.117332 5.125961 37 H 3.965670 4.660838 7.073216 3.838188 5.918670 38 H 5.099587 4.559127 6.332677 0.973967 2.529028 39 H 6.395849 4.494980 4.500671 2.337527 3.883545 40 H 6.948288 2.579077 2.611053 5.840303 5.014484 41 H 8.316996 5.198232 2.598817 4.765887 5.405774 42 H 5.632549 2.984334 5.762719 4.855767 2.130928 43 H 2.444519 6.812415 11.094659 6.063086 6.585501 44 H 7.886335 6.053598 6.604139 4.670306 3.130572 45 H 4.406972 8.660042 12.625509 6.924854 7.890608 46 H 4.926208 7.572648 10.208610 4.169110 6.506362 47 H 6.758328 10.857064 14.510120 8.454452 9.719607 48 H 7.127285 10.031569 12.481228 6.410664 8.651299 6 7 8 9 10 6 N 0.000000 7 N 5.279652 0.000000 8 N 7.119891 2.269591 0.000000 9 N 7.619922 11.139796 13.281089 0.000000 10 C 3.257703 2.981587 4.402307 10.466436 0.000000 11 C 2.489379 4.477539 5.835644 10.056560 1.558385 12 C 3.654657 2.431117 3.608298 10.595920 1.545997 13 C 4.679679 3.328156 4.134397 11.883221 1.529518 14 C 2.976228 5.405968 6.876741 10.041079 2.541456 15 C 1.300923 4.945051 6.488123 8.878055 2.539166 16 C 5.547500 4.135788 4.249808 12.990384 2.566824 17 C 5.484111 3.633164 4.471195 12.255559 2.548201 18 C 1.377779 6.114885 7.900260 6.863782 4.426720 19 C 6.872058 5.022630 4.693582 14.277993 3.858939 20 C 6.819279 4.605101 4.895993 13.599720 3.841278 21 C 6.171181 2.211233 1.324906 12.719785 3.513115 22 C 2.318548 6.444600 7.932038 7.766234 4.747367 23 C 7.395625 5.194988 4.980991 14.530443 4.325479 24 C 2.452187 6.932986 8.882233 5.399946 5.564515 25 C 6.590953 1.328008 1.355485 12.331338 4.068599 26 C 3.742299 7.996434 9.860232 4.835595 6.806814 27 C 2.836022 6.968330 9.089910 4.836688 5.714433 28 C 4.878470 8.938658 10.893863 3.515206 7.933675 29 C 4.220577 8.027983 10.199146 3.515145 7.014766 30 C 5.078318 8.960530 11.057731 2.592985 8.032766 31 C 6.468733 10.132860 12.260386 1.169342 9.358355 32 H 3.324270 4.946261 5.916426 10.937780 2.137774 33 H 3.103766 2.718273 4.223797 9.640971 2.161171 34 H 4.057109 3.308806 3.924404 11.186172 2.202408 35 H 2.749555 5.343193 7.080182 9.268227 2.815292 36 H 4.022874 5.497113 6.755013 11.011624 2.758751 37 H 3.185012 6.416079 7.838017 10.017985 3.494515 38 H 3.845721 2.037755 4.125940 9.892016 1.933495 39 H 5.241990 3.563977 4.838310 11.545580 2.714673 40 H 7.613692 5.832352 5.190649 15.122993 4.720379 41 H 7.550964 5.204577 5.522777 13.996842 4.713189 42 H 6.473064 3.238585 2.155582 13.270859 3.897785 43 H 3.361526 7.264476 8.653047 7.725861 5.755195 44 H 7.320108 2.102254 2.148145 12.593268 4.909673 45 H 4.100786 8.252674 9.948712 5.638928 7.041127 46 H 2.458542 6.360798 8.523011 5.655836 4.996249 47 H 5.844608 9.814819 11.702966 3.496391 8.886544 48 H 4.852499 8.302689 10.534650 3.496001 7.390249 11 12 13 14 15 11 C 0.000000 12 C 2.545466 0.000000 13 C 2.524940 2.527397 0.000000 14 C 1.524841 3.896848 3.049624 0.000000 15 C 1.501294 2.897693 3.862527 2.487268 0.000000 16 C 3.176601 3.076950 1.395011 3.827295 4.501468 17 C 3.559328 3.649215 1.396597 3.589366 4.894165 18 C 3.667560 4.458380 5.895399 4.266331 2.218568 19 C 4.456263 4.380697 2.452186 4.847654 5.840577 20 C 4.739009 4.806923 2.440975 4.652160 6.153907 21 C 4.798376 2.532397 3.406351 5.983821 5.407080 22 C 3.907438 4.480982 6.148365 4.791832 2.435487 23 C 5.077014 5.075561 2.796027 5.167561 6.526845 24 C 4.931579 5.632451 7.048096 5.294523 3.579631 25 C 5.597859 3.472246 4.016920 6.503957 6.179678 26 C 6.159746 6.683219 8.310081 6.609540 4.722042 27 C 5.224496 6.029996 7.126916 5.283114 4.130022 28 C 7.354851 7.859008 9.433899 7.669538 5.972091 29 C 6.588098 7.309641 8.405609 6.555501 5.514329 30 C 7.547699 8.142893 9.485189 7.654395 6.312262 31 C 8.919237 9.480431 10.790654 8.950660 7.718748 32 H 1.096018 2.803662 2.642918 2.151817 2.110121 33 H 2.852350 1.093810 3.456356 4.183706 2.640996 34 H 2.732777 1.090746 2.895122 4.204776 3.049704 35 H 2.161185 4.179255 3.506027 1.090926 2.746187 36 H 2.167837 4.228571 2.674030 1.093009 3.441212 37 H 2.163482 4.700699 4.000991 1.092182 2.729418 38 H 3.221602 2.432228 2.694523 3.766153 3.741512 39 H 3.739840 3.894852 2.131108 3.587567 4.907710 40 H 5.174130 5.056583 3.427940 5.636750 6.491973 41 H 5.618736 5.720171 3.426252 5.352118 7.005802 42 H 4.940650 2.866580 3.709021 6.204631 5.547793 43 H 4.942950 5.333040 7.142073 5.843157 3.496116 44 H 6.457984 4.455402 4.811922 7.233561 7.034583 45 H 6.338029 6.753248 8.534398 6.951447 4.843552 46 H 4.578051 5.526694 6.324985 4.472526 3.730135 47 H 8.292565 8.712016 10.397695 8.665127 6.866554 48 H 7.057793 7.818329 8.694043 6.854606 6.150530 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653889 6.785352 0.000000 19 C 1.384989 2.785584 8.012447 0.000000 20 C 2.757497 1.391057 8.125200 2.427149 0.000000 21 C 3.399028 4.131234 6.917788 4.112325 4.745674 22 C 6.645596 7.238918 1.376678 8.006538 8.517633 23 C 2.366426 2.386010 8.639934 1.387430 1.386646 24 C 7.938695 7.779251 1.463962 9.285192 9.147435 25 C 4.562729 4.131822 7.411368 5.152754 4.763122 26 C 9.122160 9.109043 2.503590 10.488533 10.478984 27 C 8.191470 7.620028 2.481840 9.479092 8.979232 28 C 10.333691 10.122165 3.772647 11.689522 11.501063 29 C 9.518736 8.799613 3.758917 10.789108 10.146759 30 C 10.521133 9.992200 4.270816 11.835564 11.359079 31 C 11.870323 11.217243 5.694447 13.169442 12.572550 32 H 2.771301 3.856090 4.307696 4.001552 4.829614 33 H 4.134195 4.467268 3.692031 5.457968 5.719539 34 H 2.953359 4.201391 4.716112 4.239028 5.204117 35 H 4.544616 3.779669 4.081608 5.561909 4.936921 36 H 3.357023 2.962464 5.333608 4.140378 3.811112 37 H 4.560666 4.594538 4.286418 5.524523 5.548497 38 H 3.974852 2.858062 4.932648 5.022723 4.170013 39 H 3.352422 1.084785 6.559289 3.870325 2.148881 40 H 2.153667 3.868285 8.677597 1.082755 3.412664 41 H 3.841073 2.165449 8.884053 3.401888 1.083673 42 H 3.305176 4.624137 7.152820 3.949703 5.125224 43 H 7.558239 8.270725 2.221217 8.910856 9.537969 44 H 5.443810 4.661224 8.146313 5.908904 5.176167 45 H 9.206433 9.462811 2.733778 10.581832 10.813077 46 H 7.463062 6.700425 2.673443 8.698903 8.038789 47 H 11.246802 11.134119 4.648104 12.614316 12.514484 48 H 9.889680 8.921609 4.628624 11.101117 10.228733 21 22 23 24 25 21 C 0.000000 22 C 6.824629 0.000000 23 C 4.714872 8.827908 0.000000 24 C 8.019065 2.532347 9.799575 0.000000 25 C 2.087297 7.662500 5.218634 8.236292 0.000000 26 C 8.982841 3.011206 11.079913 1.404410 9.261538 27 C 8.365727 3.777777 9.800778 1.403904 8.272644 28 C 10.106098 4.393955 12.196942 2.426290 10.190015 29 C 9.559866 4.954418 11.042511 2.426417 9.296420 30 C 10.377190 5.211018 12.189033 2.806962 10.213640 31 C 11.650159 6.610260 13.463173 4.230605 11.351858 32 H 4.769708 4.221149 4.861149 5.680602 5.927295 33 H 3.262331 3.774888 6.107300 4.761385 3.893054 34 H 2.650738 4.425792 5.191593 6.025251 4.134990 35 H 6.310697 4.896759 5.695592 4.863087 6.503067 36 H 5.951690 5.809912 4.302839 6.362195 6.445389 37 H 6.866104 4.715504 5.934953 5.296975 7.529207 38 H 3.741745 5.586491 5.067184 5.676225 3.228798 39 H 4.616531 7.203195 3.373874 7.385916 4.194218 40 H 4.578110 8.525142 2.162744 10.011699 5.861710 41 H 5.571281 9.383275 2.144650 9.808317 5.259970 42 H 1.081430 6.864851 4.812508 8.363091 3.148420 43 H 7.538601 1.080720 9.795566 2.938457 8.438863 44 H 3.131763 8.506039 5.763154 8.845670 1.080982 45 H 8.995368 2.704017 11.293952 2.164095 9.481797 46 H 7.842736 4.050068 8.921742 2.147703 7.664522 47 H 10.904313 5.050966 13.173187 3.409812 11.038600 48 H 9.993000 5.899746 11.223323 3.410220 9.538132 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413547 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715792 2.451339 2.451124 1.423643 32 H 6.801960 6.137737 8.069464 7.516036 8.390644 33 H 5.742493 5.216770 6.887413 6.454268 7.205147 34 H 6.971799 6.616498 8.235076 7.935995 8.671254 35 H 6.239840 4.593135 7.167709 5.783745 6.980460 36 H 7.689992 6.282769 8.736607 7.521581 8.670984 37 H 6.526377 5.378704 7.589457 6.623789 7.639701 38 H 6.927720 5.482798 7.829153 6.578797 7.684044 39 H 8.744242 7.052943 9.651371 8.142729 9.391216 40 H 11.158585 10.308346 12.406365 11.644499 12.638336 41 H 11.167027 9.506368 12.115259 10.596475 11.863349 42 H 9.269396 8.850714 10.468103 10.098353 10.855385 43 H 2.894855 4.318149 4.228103 5.310785 5.281852 44 H 9.870503 8.750469 10.700524 9.672258 10.616371 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873428 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409796 2.159240 48 H 3.873439 2.147829 3.409827 1.084951 2.157787 31 32 33 34 35 31 C 0.000000 32 H 9.786168 0.000000 33 H 8.530977 3.315228 0.000000 34 H 10.047078 2.567206 1.776822 0.000000 35 H 8.214201 3.060513 4.280251 4.712561 0.000000 36 H 9.940678 2.497783 4.738660 4.516090 1.773323 37 H 8.930793 2.487942 4.910568 4.842841 1.770695 38 H 8.870521 4.030634 2.557356 3.492485 3.461173 39 H 10.549667 4.305679 4.500240 4.653849 3.453444 40 H 13.997656 4.536001 6.138884 4.709521 6.446189 41 H 13.014116 5.804627 6.568207 6.207186 5.488189 42 H 12.172456 4.674200 3.657373 2.545497 6.692568 43 H 6.609614 5.157801 4.583578 5.180775 5.961902 44 H 11.671846 6.869491 4.780986 5.186961 7.117245 45 H 4.580365 6.830518 5.824395 6.882676 6.739033 46 H 4.594839 5.572523 4.840379 6.201812 3.669535 47 H 2.673761 8.947238 7.716835 9.024037 8.208552 48 H 2.673193 8.047494 7.021800 8.535911 5.966349 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964364 4.802807 0.000000 39 H 3.107988 4.641813 2.385884 0.000000 40 H 4.956462 6.190347 5.998997 4.952997 0.000000 41 H 4.475318 6.242074 4.722698 2.500232 4.299877 42 H 6.160985 6.978188 4.551806 5.273530 4.177867 43 H 6.856571 5.697673 6.559354 8.254833 9.363566 44 H 7.137231 8.291125 3.750951 4.562961 6.646455 45 H 8.032313 6.815366 7.360434 9.209352 11.165683 46 H 5.408036 4.678808 4.694875 6.081989 9.576654 47 H 9.741969 8.543621 8.813216 10.689346 13.294465 48 H 7.738169 6.975502 6.762332 8.164592 12.010666 41 42 43 44 45 41 H 0.000000 42 H 6.039899 0.000000 43 H 10.422509 7.513073 0.000000 44 H 5.471062 4.164745 9.284380 0.000000 45 H 11.575491 9.169050 2.216950 10.164449 0.000000 46 H 8.516731 8.377315 4.798564 8.118695 4.297204 47 H 13.151470 11.225577 4.672040 11.553848 2.455237 48 H 10.573352 10.608231 6.336071 9.815619 4.958977 46 47 48 46 H 0.000000 47 H 4.958228 0.000000 48 H 2.479996 4.304836 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935933 0.0606233 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3328033013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1529 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2330 1756. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000532 -0.000004588 -0.000002164 2 9 -0.000000383 -0.000003137 -0.000002411 3 9 0.000000330 0.000002189 -0.000003104 4 8 0.000000142 0.000001955 0.000000649 5 7 -0.000000265 -0.000001516 0.000003017 6 7 -0.000000001 -0.000000376 -0.000001191 7 7 -0.000000174 0.000000138 0.000004588 8 7 -0.000000537 -0.000001542 0.000005094 9 7 0.000000405 0.000003348 0.000003189 10 6 0.000000028 0.000000059 -0.000000350 11 6 -0.000000022 -0.000000471 -0.000002551 12 6 -0.000000325 -0.000001889 0.000001334 13 6 0.000000094 0.000000633 -0.000001246 14 6 0.000000348 0.000001587 -0.000004080 15 6 -0.000000149 -0.000001343 -0.000001865 16 6 0.000000006 -0.000000971 -0.000002114 17 6 0.000000486 0.000002835 -0.000000767 18 6 -0.000000204 -0.000001720 -0.000000759 19 6 0.000000044 -0.000000523 -0.000002713 20 6 0.000000538 0.000003407 -0.000001555 21 6 -0.000000321 -0.000002835 0.000003432 22 6 -0.000000528 -0.000003821 -0.000001092 23 6 0.000000313 0.000001700 -0.000002480 24 6 -0.000000084 -0.000000624 0.000000100 25 6 -0.000000045 0.000000082 0.000005665 26 6 -0.000000230 -0.000001921 0.000000639 27 6 0.000000275 0.000001774 0.000000413 28 6 -0.000000121 -0.000000906 0.000001262 29 6 0.000000468 0.000002799 0.000001368 30 6 0.000000221 0.000001454 0.000001656 31 6 -0.000000064 0.000002452 0.000002785 32 1 -0.000000123 -0.000001827 -0.000003523 33 1 -0.000000395 -0.000002098 0.000002064 34 1 -0.000000482 -0.000003543 0.000000414 35 1 0.000000486 0.000002911 -0.000003186 36 1 0.000000455 0.000002280 -0.000004580 37 1 0.000000318 0.000001134 -0.000005657 38 1 0.000000227 0.000002053 0.000002191 39 1 0.000000560 0.000004139 -0.000000150 40 1 -0.000000159 -0.000001844 -0.000003486 41 1 0.000000727 0.000005106 -0.000001324 42 1 -0.000000668 -0.000004230 0.000002547 43 1 -0.000000682 -0.000005335 -0.000000879 44 1 -0.000000036 0.000001385 0.000006955 45 1 -0.000000530 -0.000003771 0.000000418 46 1 0.000000378 0.000002770 0.000000088 47 1 -0.000000348 -0.000001964 0.000001818 48 1 0.000000556 0.000004604 0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006955 RMS 0.000002181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000039 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 DE= 5.91D-12 DEPred=-2.21D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00117 0.00217 0.00286 0.00492 0.00552 Eigenvalues --- 0.00595 0.00987 0.01333 0.01472 0.01507 Eigenvalues --- 0.01566 0.01804 0.01894 0.02031 0.02043 Eigenvalues --- 0.02115 0.02122 0.02133 0.02149 0.02171 Eigenvalues --- 0.02173 0.02197 0.02207 0.02212 0.02231 Eigenvalues --- 0.02240 0.02257 0.02265 0.02275 0.02428 Eigenvalues --- 0.02467 0.02507 0.02906 0.03160 0.03949 Eigenvalues --- 0.04648 0.04933 0.05099 0.05475 0.05634 Eigenvalues --- 0.05662 0.05771 0.05888 0.06119 0.06969 Eigenvalues --- 0.08038 0.08095 0.08378 0.09342 0.12550 Eigenvalues --- 0.14564 0.15650 0.15902 0.15995 0.15998 Eigenvalues --- 0.15999 0.16002 0.16009 0.16012 0.16025 Eigenvalues --- 0.16043 0.16063 0.16125 0.16352 0.17055 Eigenvalues --- 0.17850 0.19447 0.19821 0.21142 0.21933 Eigenvalues --- 0.22563 0.22819 0.23397 0.23868 0.24051 Eigenvalues --- 0.24179 0.24301 0.24703 0.24947 0.24968 Eigenvalues --- 0.24994 0.25453 0.25706 0.26039 0.26963 Eigenvalues --- 0.27743 0.27882 0.29524 0.30309 0.32088 Eigenvalues --- 0.32742 0.33192 0.34018 0.34200 0.34386 Eigenvalues --- 0.34511 0.34539 0.34581 0.34901 0.35304 Eigenvalues --- 0.35353 0.35387 0.35445 0.35546 0.35615 Eigenvalues --- 0.35668 0.35822 0.35923 0.36209 0.36718 Eigenvalues --- 0.37500 0.41487 0.41927 0.42058 0.42325 Eigenvalues --- 0.43309 0.43727 0.45152 0.45256 0.45794 Eigenvalues --- 0.46685 0.46867 0.47090 0.47347 0.47453 Eigenvalues --- 0.47986 0.48602 0.49410 0.50061 0.50806 Eigenvalues --- 0.52186 0.53242 0.54458 0.55559 0.59527 Eigenvalues --- 0.61756 0.63316 1.22302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.51657170D-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= 1.16775701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 -0.00000 0.00000 -0.00000 -0.00000 3.31893 R2 3.23295 0.00000 0.00000 0.00000 0.00000 3.23295 R3 2.56534 -0.00000 0.00000 -0.00000 -0.00000 2.56534 R4 2.53921 0.00000 0.00000 0.00000 0.00000 2.53921 R5 2.66762 -0.00000 0.00000 0.00000 0.00000 2.66762 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57191 -0.00000 0.00000 -0.00000 -0.00000 2.57190 R8 2.73746 -0.00000 0.00000 -0.00000 -0.00000 2.73746 R9 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R10 2.45839 0.00000 0.00000 0.00000 0.00000 2.45839 R11 2.60363 -0.00000 0.00000 -0.00000 -0.00000 2.60363 R12 2.50957 -0.00000 0.00000 0.00000 0.00000 2.50957 R13 2.50371 0.00000 0.00000 0.00000 0.00000 2.50371 R14 2.56149 0.00000 0.00000 0.00000 0.00000 2.56149 R15 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 R16 2.94492 0.00000 0.00000 -0.00000 -0.00000 2.94492 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R19 2.88153 -0.00000 0.00000 0.00000 0.00000 2.88153 R20 2.83703 -0.00000 0.00000 -0.00000 -0.00000 2.83703 R21 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 R22 2.06700 -0.00000 0.00000 -0.00000 -0.00000 2.06700 R23 2.06121 -0.00000 0.00000 -0.00000 -0.00000 2.06121 R24 2.63619 -0.00000 0.00000 -0.00000 -0.00000 2.63619 R25 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 R29 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R30 2.62872 -0.00000 0.00000 0.00000 0.00000 2.62872 R31 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R32 2.60154 0.00000 0.00000 0.00000 0.00000 2.60154 R33 2.76649 0.00000 0.00000 0.00000 0.00000 2.76649 R34 2.62186 0.00000 0.00000 0.00000 0.00000 2.62186 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R41 2.65299 -0.00000 0.00000 -0.00000 -0.00000 2.65299 R42 2.04276 0.00000 0.00000 0.00000 0.00000 2.04276 R43 2.61432 -0.00000 0.00000 -0.00000 -0.00000 2.61432 R44 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R45 2.61660 -0.00000 0.00000 -0.00000 -0.00000 2.61660 R46 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R47 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R48 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R49 2.65228 -0.00000 0.00000 -0.00000 -0.00000 2.65228 R50 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R51 2.69030 -0.00000 0.00000 -0.00000 -0.00000 2.69029 A1 1.55751 -0.00000 0.00000 -0.00000 -0.00000 1.55751 A2 1.86488 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.388841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758132 -1.461499 2.590177 2 9 0 -3.559833 -1.035961 1.723937 3 9 0 -6.950504 -0.992189 -1.512421 4 8 0 -0.808638 0.392202 -1.201002 5 7 0 -2.250442 1.997198 0.861966 6 7 0 1.599332 -1.025360 0.197305 7 7 0 -2.027249 2.788612 -0.222539 8 7 0 -3.931180 3.411747 0.844135 9 7 0 8.790209 0.597598 -1.731553 10 6 0 -1.522901 -0.147843 -0.109712 11 6 0 -0.843113 -1.503828 0.247717 12 6 0 -1.422201 0.829619 1.083828 13 6 0 -2.986265 -0.387589 -0.484561 14 6 0 -0.759059 -2.412506 -0.973914 15 6 0 0.515600 -1.312841 0.857064 16 6 0 -3.939059 -0.818670 0.438699 17 6 0 -3.441161 -0.169998 -1.786945 18 6 0 2.687846 -0.897230 1.032168 19 6 0 -5.272380 -1.028818 0.128399 20 6 0 -4.768617 -0.368607 -2.152259 21 6 0 -3.391855 2.374411 1.467383 22 6 0 2.414657 -1.097107 2.366581 23 6 0 -5.662827 -0.795947 -1.182435 24 6 0 3.995919 -0.576528 0.458339 25 6 0 -3.064386 3.616824 -0.177604 26 6 0 5.137625 -0.435935 1.264012 27 6 0 4.126785 -0.403086 -0.928650 28 6 0 6.368422 -0.134541 0.708856 29 6 0 5.353373 -0.101610 -1.495956 30 6 0 6.487468 0.035253 -0.680496 31 6 0 7.751766 0.344271 -1.257399 32 1 0 -1.483462 -1.972235 1.003893 33 1 0 -0.381310 1.148962 1.188644 34 1 0 -1.746027 0.371077 2.019030 35 1 0 -0.116231 -1.966646 -1.734242 36 1 0 -1.750221 -2.572449 -1.405982 37 1 0 -0.344099 -3.384456 -0.698264 38 1 0 -1.063848 1.329652 -1.269317 39 1 0 -2.719604 0.159468 -2.526922 40 1 0 -5.976161 -1.358938 0.882104 41 1 0 -5.110172 -0.197534 -3.166370 42 1 0 -3.773561 1.874723 2.347214 43 1 0 3.088281 -1.060492 3.210883 44 1 0 -3.186870 4.401174 -0.911303 45 1 0 5.065361 -0.563484 2.339676 46 1 0 3.246592 -0.509196 -1.553278 47 1 0 7.243619 -0.028657 1.341006 48 1 0 5.443848 0.029809 -2.569111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424509 0.000000 3 F 8.744978 4.687492 0.000000 4 O 4.501557 4.261924 6.303653 0.000000 5 N 4.899062 3.414316 6.055141 2.985071 0.000000 6 N 2.573649 5.380306 8.719172 3.124590 4.939472 7 N 5.808026 4.556856 6.340086 2.860976 1.360993 8 N 6.984757 4.549072 5.836464 4.801094 2.196850 9 N 9.350480 12.927972 15.822310 9.615692 11.427212 10 C 3.770703 2.880992 5.669162 1.411643 2.464685 11 C 2.837762 3.127090 6.376527 2.386400 3.822965 12 C 3.503164 2.908539 6.373510 2.405876 1.448601 13 C 4.962641 2.372094 4.139714 2.421451 2.835803 14 C 3.988611 4.125240 6.375052 2.814323 5.004014 15 C 1.756303 4.175798 7.839643 2.982686 4.313626 16 C 5.206312 1.357521 3.592462 3.735555 3.310543 17 C 6.201713 3.618048 3.614810 2.754919 3.623711 18 C 2.543538 6.287391 9.969039 4.344546 5.726549 19 C 6.527989 2.340643 2.347282 4.869456 4.339009 20 C 7.364107 4.114780 2.357727 4.143086 4.585172 21 C 5.761707 3.424131 5.733864 4.209803 1.345973 22 C 1.710804 6.009265 10.137254 5.033420 5.796700 23 C 7.476916 3.595440 1.343694 4.997519 4.860618 24 C 3.976326 7.674777 11.130178 5.174516 6.767865 25 C 6.932648 5.050716 6.174678 4.066194 2.089593 26 C 4.689397 8.730254 12.415348 6.490003 7.788793 27 C 4.984998 8.156031 11.108293 5.006501 7.045331 28 C 6.064284 10.020638 13.530093 7.445482 8.879896 29 C 6.297779 9.522918 12.336077 6.188798 8.233030 30 C 6.764825 10.386388 13.502846 7.323353 9.087325 31 C 8.183859 11.779035 14.765091 8.560723 10.357028 32 H 2.793186 2.388805 6.097613 3.302652 4.045343 33 H 3.174449 3.894026 7.418530 2.542775 2.078431 34 H 3.155211 2.314461 6.435544 3.353767 2.058519 35 H 4.440753 4.968257 6.906958 2.515539 5.196847 36 H 4.847198 3.928344 5.436129 3.117330 5.125961 37 H 3.965668 4.660840 7.073216 3.838188 5.918670 38 H 5.099590 4.559126 6.332675 0.973967 2.529029 39 H 6.395849 4.494979 4.500671 2.337525 3.883546 40 H 6.948290 2.579077 2.611053 5.840302 5.014483 41 H 8.316996 5.198232 2.598817 4.765885 5.405775 42 H 5.632553 2.984331 5.762719 4.855768 2.130928 43 H 2.444520 6.812417 11.094660 6.063087 6.585502 44 H 7.886338 6.053596 6.604138 4.670307 3.130572 45 H 4.406972 8.660043 12.625508 6.924854 7.890607 46 H 4.926208 7.572650 10.208610 4.169113 6.506365 47 H 6.758328 10.857065 14.510119 8.454452 9.719606 48 H 7.127285 10.031570 12.481228 6.410665 8.651301 6 7 8 9 10 6 N 0.000000 7 N 5.279653 0.000000 8 N 7.119892 2.269591 0.000000 9 N 7.619921 11.139796 13.281090 0.000000 10 C 3.257703 2.981587 4.402307 10.466436 0.000000 11 C 2.489379 4.477540 5.835645 10.056559 1.558385 12 C 3.654658 2.431117 3.608298 10.595920 1.545997 13 C 4.679679 3.328156 4.134398 11.883220 1.529518 14 C 2.976228 5.405968 6.876741 10.041078 2.541456 15 C 1.300923 4.945052 6.488124 8.878055 2.539166 16 C 5.547500 4.135787 4.249807 12.990384 2.566824 17 C 5.484110 3.633165 4.471196 12.255557 2.548201 18 C 1.377779 6.114886 7.900262 6.863781 4.426721 19 C 6.872058 5.022629 4.693581 14.277992 3.858939 20 C 6.819278 4.605101 4.895994 13.599717 3.841278 21 C 6.171182 2.211233 1.324906 12.719786 3.513115 22 C 2.318548 6.444601 7.932040 7.766234 4.747367 23 C 7.395624 5.194987 4.980991 14.530442 4.325478 24 C 2.452187 6.932988 8.882234 5.399946 5.564515 25 C 6.590955 1.328008 1.355485 12.331338 4.068599 26 C 3.742299 7.996434 9.860232 4.835594 6.806814 27 C 2.836022 6.968333 9.089913 4.836687 5.714434 28 C 4.878470 8.938658 10.893863 3.515206 7.933675 29 C 4.220577 8.027986 10.199148 3.515144 7.014767 30 C 5.078318 8.960531 11.057732 2.592984 8.032766 31 C 6.468732 10.132861 12.260387 1.169342 9.358355 32 H 3.324270 4.946262 5.916427 10.937779 2.137774 33 H 3.103767 2.718273 4.223797 9.640971 2.161171 34 H 4.057110 3.308805 3.924404 11.186172 2.202409 35 H 2.749554 5.343194 7.080182 9.268226 2.815292 36 H 4.022874 5.497113 6.755013 11.011623 2.758751 37 H 3.185012 6.416079 7.838017 10.017985 3.494514 38 H 3.845723 2.037756 4.125941 9.892017 1.933495 39 H 5.241988 3.563977 4.838312 11.545578 2.714672 40 H 7.613693 5.832351 5.190648 15.122993 4.720379 41 H 7.550963 5.204577 5.522778 13.996839 4.713188 42 H 6.473065 3.238585 2.155582 13.270859 3.897785 43 H 3.361526 7.264478 8.653049 7.725860 5.755195 44 H 7.320110 2.102254 2.148145 12.593269 4.909673 45 H 4.100786 8.252673 9.948711 5.638928 7.041126 46 H 2.458542 6.360802 8.523015 5.655835 4.996250 47 H 5.844608 9.814819 11.702965 3.496392 8.886543 48 H 4.852499 8.302692 10.534653 3.496000 7.390250 11 12 13 14 15 11 C 0.000000 12 C 2.545466 0.000000 13 C 2.524940 2.527397 0.000000 14 C 1.524841 3.896848 3.049623 0.000000 15 C 1.501294 2.897694 3.862527 2.487267 0.000000 16 C 3.176602 3.076950 1.395011 3.827295 4.501469 17 C 3.559327 3.649215 1.396597 3.589365 4.894164 18 C 3.667559 4.458381 5.895399 4.266330 2.218568 19 C 4.456263 4.380697 2.452186 4.847655 5.840577 20 C 4.739008 4.806923 2.440975 4.652159 6.153906 21 C 4.798376 2.532397 3.406351 5.983821 5.407081 22 C 3.907438 4.480983 6.148365 4.791832 2.435487 23 C 5.077014 5.075561 2.796027 5.167561 6.526845 24 C 4.931579 5.632451 7.048096 5.294523 3.579631 25 C 5.597859 3.472246 4.016920 6.503957 6.179679 26 C 6.159746 6.683218 8.310080 6.609540 4.722042 27 C 5.224496 6.029998 7.126917 5.283113 4.130022 28 C 7.354851 7.859008 9.433899 7.669538 5.972091 29 C 6.588099 7.309642 8.405609 6.555500 5.514329 30 C 7.547699 8.142894 9.485189 7.654395 6.312262 31 C 8.919236 9.480431 10.790654 8.950660 7.718747 32 H 1.096018 2.803663 2.642918 2.151817 2.110121 33 H 2.852350 1.093810 3.456356 4.183707 2.640997 34 H 2.732777 1.090746 2.895122 4.204777 3.049705 35 H 2.161185 4.179255 3.506027 1.090926 2.746187 36 H 2.167837 4.228571 2.674030 1.093009 3.441212 37 H 2.163482 4.700700 4.000990 1.092182 2.729417 38 H 3.221602 2.432229 2.694521 3.766152 3.741513 39 H 3.739839 3.894852 2.131108 3.587565 4.907709 40 H 5.174131 5.056583 3.427940 5.636751 6.491974 41 H 5.618735 5.720171 3.426252 5.352116 7.005801 42 H 4.940650 2.866580 3.709021 6.204631 5.547794 43 H 4.942950 5.333041 7.142073 5.843157 3.496116 44 H 6.457985 4.455402 4.811923 7.233562 7.034584 45 H 6.338028 6.753247 8.534397 6.951448 4.843552 46 H 4.578052 5.526696 6.324986 4.472526 3.730135 47 H 8.292565 8.712015 10.397694 8.665127 6.866553 48 H 7.057793 7.818330 8.694043 6.854605 6.150530 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653889 6.785351 0.000000 19 C 1.384989 2.785584 8.012447 0.000000 20 C 2.757497 1.391057 8.125199 2.427149 0.000000 21 C 3.399027 4.131234 6.917789 4.112325 4.745675 22 C 6.645597 7.238917 1.376678 8.006539 8.517632 23 C 2.366426 2.386010 8.639934 1.387430 1.386646 24 C 7.938696 7.779250 1.463962 9.285192 9.147434 25 C 4.562728 4.131823 7.411369 5.152753 4.763122 26 C 9.122161 9.109041 2.503590 10.488533 10.478983 27 C 8.191471 7.620027 2.481840 9.479093 8.979231 28 C 10.333691 10.122164 3.772647 11.689522 11.501061 29 C 9.518737 8.799613 3.758917 10.789109 10.146758 30 C 10.521133 9.992199 4.270816 11.835565 11.359078 31 C 11.870323 11.217242 5.694447 13.169441 12.572548 32 H 2.771302 3.856089 4.307696 4.001553 4.829613 33 H 4.134195 4.467267 3.692032 5.457968 5.719538 34 H 2.953359 4.201392 4.716113 4.239028 5.204118 35 H 4.544617 3.779668 4.081607 5.561909 4.936919 36 H 3.357023 2.962462 5.333607 4.140378 3.811111 37 H 4.560667 4.594536 4.286418 5.524523 5.548496 38 H 3.974851 2.858060 4.932650 5.022721 4.170011 39 H 3.352422 1.084785 6.559287 3.870325 2.148881 40 H 2.153668 3.868285 8.677598 1.082755 3.412664 41 H 3.841073 2.165449 8.884051 3.401889 1.083673 42 H 3.305175 4.624137 7.152821 3.949702 5.125225 43 H 7.558239 8.270724 2.221217 8.910857 9.537969 44 H 5.443809 4.661225 8.146315 5.908903 5.176167 45 H 9.206433 9.462809 2.733778 10.581832 10.813075 46 H 7.463064 6.700425 2.673443 8.698903 8.038788 47 H 11.246802 11.134118 4.648103 12.614316 12.514483 48 H 9.889681 8.921609 4.628624 11.101117 10.228732 21 22 23 24 25 21 C 0.000000 22 C 6.824630 0.000000 23 C 4.714872 8.827908 0.000000 24 C 8.019066 2.532347 9.799574 0.000000 25 C 2.087297 7.662501 5.218633 8.236293 0.000000 26 C 8.982841 3.011206 11.079913 1.404410 9.261538 27 C 8.365729 3.777777 9.800778 1.403904 8.272647 28 C 10.106098 4.393955 12.196942 2.426290 10.190015 29 C 9.559868 4.954418 11.042511 2.426417 9.296422 30 C 10.377190 5.211018 12.189032 2.806962 10.213641 31 C 11.650159 6.610259 13.463172 4.230604 11.351859 32 H 4.769708 4.221149 4.861150 5.680602 5.927296 33 H 3.262331 3.774889 6.107300 4.761386 3.893054 34 H 2.650738 4.425793 5.191594 6.025251 4.134990 35 H 6.310697 4.896759 5.695591 4.863087 6.503067 36 H 5.951689 5.809912 4.302838 6.362194 6.445389 37 H 6.866104 4.715504 5.934953 5.296975 7.529207 38 H 3.741746 5.586493 5.067181 5.676227 3.228800 39 H 4.616532 7.203194 3.373874 7.385914 4.194220 40 H 4.578109 8.525143 2.162744 10.011700 5.861708 41 H 5.571282 9.383274 2.144650 9.808315 5.259971 42 H 1.081430 6.864852 4.812508 8.363092 3.148420 43 H 7.538602 1.080720 9.795566 2.938457 8.438864 44 H 3.131763 8.506040 5.763154 8.845671 1.080982 45 H 8.995367 2.704017 11.293951 2.164095 9.481796 46 H 7.842739 4.050068 8.921742 2.147703 7.664526 47 H 10.904312 5.050966 13.173186 3.409812 11.038599 48 H 9.993003 5.899746 11.223323 3.410220 9.538136 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413546 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451338 2.451124 1.423642 32 H 6.801960 6.137738 8.069464 7.516036 8.390643 33 H 5.742493 5.216772 6.887413 6.454270 7.205147 34 H 6.971799 6.616499 8.235076 7.935996 8.671254 35 H 6.239840 4.593134 7.167709 5.783744 6.980460 36 H 7.689992 6.282768 8.736607 7.521581 8.670984 37 H 6.526377 5.378703 7.589458 6.623789 7.639701 38 H 6.927721 5.482801 7.829154 6.578799 7.684045 39 H 8.744240 7.052942 9.651369 8.142727 9.391214 40 H 11.158585 10.308347 12.406365 11.644500 12.638336 41 H 11.167026 9.506367 12.115257 10.596473 11.863348 42 H 9.269396 8.850716 10.468103 10.098355 10.855386 43 H 2.894855 4.318149 4.228102 5.310785 5.281852 44 H 9.870503 8.750472 10.700524 9.672261 10.616372 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409796 2.159239 48 H 3.873439 2.147828 3.409827 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786167 0.000000 33 H 8.530977 3.315229 0.000000 34 H 10.047077 2.567207 1.776822 0.000000 35 H 8.214200 3.060513 4.280251 4.712562 0.000000 36 H 9.940678 2.497783 4.738660 4.516090 1.773323 37 H 8.930793 2.487942 4.910569 4.842841 1.770695 38 H 8.870522 4.030634 2.557358 3.492486 3.461172 39 H 10.549665 4.305678 4.500239 4.653849 3.453441 40 H 13.997656 4.536002 6.138884 4.709522 6.446190 41 H 13.014114 5.804626 6.568207 6.207187 5.488187 42 H 12.172456 4.674200 3.657373 2.545496 6.692568 43 H 6.609614 5.157801 4.583579 5.180775 5.961902 44 H 11.671846 6.869492 4.780986 5.186961 7.117246 45 H 4.580364 6.830518 5.824394 6.882675 6.739033 46 H 4.594839 5.572523 4.840382 6.201814 3.669534 47 H 2.673760 8.947238 7.716835 9.024036 8.208552 48 H 2.673193 8.047495 7.021802 8.535913 5.966349 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964363 4.802806 0.000000 39 H 3.107986 4.641811 2.385882 0.000000 40 H 4.956463 6.190348 5.998996 4.952997 0.000000 41 H 4.475316 6.242072 4.722695 2.500232 4.299877 42 H 6.160984 6.978188 4.551807 5.273531 4.177865 43 H 6.856570 5.697672 6.559356 8.254831 9.363567 44 H 7.137232 8.291125 3.750953 4.562963 6.646454 45 H 8.032313 6.815367 7.360434 9.209350 11.165683 46 H 5.408035 4.678806 4.694878 6.081989 9.576655 47 H 9.741969 8.543621 8.813216 10.689344 13.294466 48 H 7.738168 6.975501 6.762334 8.164591 12.010667 41 42 43 44 45 41 H 0.000000 42 H 6.039900 0.000000 43 H 10.422508 7.513074 0.000000 44 H 5.471063 4.164745 9.284381 0.000000 45 H 11.575489 9.169048 2.216949 10.164448 0.000000 46 H 8.516730 8.377318 4.798564 8.118700 4.297204 47 H 13.151467 11.225576 4.672040 11.553847 2.455237 48 H 10.573351 10.608233 6.336071 9.815623 4.958976 46 47 48 46 H 0.000000 47 H 4.958228 0.000000 48 H 2.479996 4.304835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935932 0.0606233 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3327334325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3309 2987. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3538 234. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 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 -0.000000564 -0.000004282 -0.000002122 2 9 -0.000000347 -0.000003160 -0.000002415 3 9 0.000000378 0.000002191 -0.000003094 4 8 0.000000294 0.000002033 0.000000716 5 7 -0.000000312 -0.000001625 0.000003026 6 7 -0.000000021 -0.000000215 -0.000001182 7 7 -0.000000097 0.000000294 0.000004492 8 7 -0.000000361 -0.000001667 0.000005100 9 7 0.000000390 0.000003378 0.000003249 10 6 0.000000008 0.000000092 -0.000000423 11 6 0.000000024 -0.000000497 -0.000002551 12 6 -0.000000306 -0.000001981 0.000001267 13 6 0.000000063 0.000000634 -0.000001135 14 6 0.000000320 0.000001572 -0.000004109 15 6 -0.000000144 -0.000001589 -0.000001911 16 6 -0.000000064 -0.000000974 -0.000002091 17 6 0.000000399 0.000002836 -0.000000901 18 6 -0.000000193 -0.000001627 -0.000000708 19 6 0.000000020 -0.000000521 -0.000002756 20 6 0.000000516 0.000003399 -0.000001530 21 6 -0.000000475 -0.000002751 0.000003546 22 6 -0.000000485 -0.000004040 -0.000001110 23 6 0.000000295 0.000001696 -0.000002465 24 6 -0.000000110 -0.000000615 0.000000134 25 6 -0.000000120 0.000000095 0.000005597 26 6 -0.000000244 -0.000001933 0.000000675 27 6 0.000000249 0.000001765 0.000000405 28 6 -0.000000144 -0.000000902 0.000001294 29 6 0.000000462 0.000002796 0.000001345 30 6 0.000000235 0.000001486 0.000001703 31 6 0.000000035 0.000002411 0.000002625 32 1 -0.000000149 -0.000001816 -0.000003501 33 1 -0.000000331 -0.000002074 0.000002067 34 1 -0.000000487 -0.000003574 0.000000424 35 1 0.000000486 0.000002914 -0.000003172 36 1 0.000000442 0.000002270 -0.000004593 37 1 0.000000320 0.000001139 -0.000005644 38 1 0.000000231 0.000002053 0.000002241 39 1 0.000000540 0.000004122 -0.000000145 40 1 -0.000000150 -0.000001839 -0.000003495 41 1 0.000000721 0.000005105 -0.000001317 42 1 -0.000000652 -0.000004225 0.000002535 43 1 -0.000000682 -0.000005365 -0.000000894 44 1 -0.000000021 0.000001350 0.000006972 45 1 -0.000000532 -0.000003777 0.000000420 46 1 0.000000354 0.000002773 0.000000080 47 1 -0.000000345 -0.000001968 0.000001831 48 1 0.000000553 0.000004610 0.000001521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006972 RMS 0.000002180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000026 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 DE= -4.55D-13 DEPred=-1.39D-12 R= 3.27D-01 Trust test= 3.27D-01 RLast= 9.13D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00117 0.00218 0.00288 0.00492 0.00550 Eigenvalues --- 0.00591 0.00987 0.01330 0.01473 0.01506 Eigenvalues --- 0.01564 0.01804 0.01896 0.02031 0.02043 Eigenvalues --- 0.02115 0.02122 0.02132 0.02149 0.02171 Eigenvalues --- 0.02173 0.02197 0.02207 0.02212 0.02231 Eigenvalues --- 0.02240 0.02257 0.02265 0.02275 0.02430 Eigenvalues --- 0.02467 0.02506 0.02925 0.03167 0.03950 Eigenvalues --- 0.04692 0.04951 0.05117 0.05477 0.05634 Eigenvalues --- 0.05664 0.05790 0.05891 0.06127 0.06968 Eigenvalues --- 0.08025 0.08118 0.08398 0.09344 0.12554 Eigenvalues --- 0.14559 0.15652 0.15890 0.15994 0.15998 Eigenvalues --- 0.16000 0.16002 0.16009 0.16013 0.16025 Eigenvalues --- 0.16039 0.16070 0.16131 0.16351 0.17045 Eigenvalues --- 0.17878 0.19446 0.19845 0.21115 0.21931 Eigenvalues --- 0.22562 0.22834 0.23394 0.23867 0.24047 Eigenvalues --- 0.24179 0.24307 0.24694 0.24948 0.24968 Eigenvalues --- 0.24990 0.25450 0.25720 0.26038 0.26951 Eigenvalues --- 0.27727 0.27932 0.29555 0.30356 0.32078 Eigenvalues --- 0.32650 0.33155 0.34025 0.34210 0.34385 Eigenvalues --- 0.34511 0.34543 0.34573 0.34897 0.35300 Eigenvalues --- 0.35353 0.35389 0.35442 0.35545 0.35623 Eigenvalues --- 0.35669 0.35817 0.35924 0.36166 0.36688 Eigenvalues --- 0.37487 0.41492 0.41980 0.42174 0.42351 Eigenvalues --- 0.43338 0.43765 0.45120 0.45241 0.45690 Eigenvalues --- 0.46683 0.46865 0.47084 0.47315 0.47434 Eigenvalues --- 0.47971 0.48607 0.49382 0.50012 0.50914 Eigenvalues --- 0.52192 0.53253 0.54475 0.55530 0.59396 Eigenvalues --- 0.61777 0.63297 1.22339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-8.07118572D-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= 1.17100251D-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 3.31893 -0.00000 0.00000 0.00000 0.00000 3.31893 R2 3.23295 0.00000 0.00000 0.00000 0.00000 3.23295 R3 2.56534 -0.00000 0.00000 -0.00000 -0.00000 2.56534 R4 2.53921 0.00000 0.00000 0.00000 0.00000 2.53921 R5 2.66762 0.00000 0.00000 -0.00000 -0.00000 2.66762 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57190 0.00000 0.00000 0.00000 0.00000 2.57190 R8 2.73746 -0.00000 0.00000 -0.00000 -0.00000 2.73746 R9 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R10 2.45839 0.00000 0.00000 0.00000 0.00000 2.45839 R11 2.60363 0.00000 0.00000 0.00000 0.00000 2.60363 R12 2.50957 -0.00000 0.00000 -0.00000 -0.00000 2.50957 R13 2.50371 0.00000 0.00000 0.00000 0.00000 2.50371 R14 2.56149 0.00000 0.00000 0.00000 0.00000 2.56149 R15 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 R16 2.94492 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R41 2.65299 0.00000 0.00000 0.00000 0.00000 2.65299 R42 2.04276 -0.00000 0.00000 -0.00000 -0.00000 2.04276 R43 2.61432 0.00000 0.00000 0.00000 0.00000 2.61432 R44 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R45 2.61660 -0.00000 0.00000 -0.00000 -0.00000 2.61660 R46 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R47 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R48 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R49 2.65228 -0.00000 0.00000 -0.00000 -0.00000 2.65228 R50 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R51 2.69029 -0.00000 0.00000 -0.00000 -0.00000 2.69029 A1 1.55751 0.00000 0.00000 0.00000 0.00000 1.55751 A2 1.86488 -0.00000 0.00000 -0.00000 -0.00000 1.86488 A3 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-0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D104 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D105 -3.13966 0.00000 0.00000 -0.00000 -0.00000 -3.13966 D106 0.00229 0.00000 0.00000 -0.00000 -0.00000 0.00229 D107 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D108 -3.13964 0.00000 0.00000 -0.00000 -0.00000 -3.13964 D109 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D110 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D111 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D112 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D113 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D114 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D115 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D116 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D117 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D121 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D122 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D123 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.939525D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758132 -1.461496 2.590178 2 9 0 -3.559831 -1.035963 1.723937 3 9 0 -6.950505 -0.992191 -1.512418 4 8 0 -0.808637 0.392201 -1.201002 5 7 0 -2.250441 1.997198 0.861964 6 7 0 1.599331 -1.025359 0.197306 7 7 0 -2.027248 2.788612 -0.222542 8 7 0 -3.931179 3.411748 0.844130 9 7 0 8.790208 0.597599 -1.731552 10 6 0 -1.522901 -0.147843 -0.109712 11 6 0 -0.843113 -1.503828 0.247717 12 6 0 -1.422201 0.829619 1.083826 13 6 0 -2.986266 -0.387590 -0.484561 14 6 0 -0.759059 -2.412507 -0.973912 15 6 0 0.515600 -1.312840 0.857065 16 6 0 -3.939058 -0.818671 0.438700 17 6 0 -3.441163 -0.169998 -1.786945 18 6 0 2.687846 -0.897229 1.032168 19 6 0 -5.272380 -1.028819 0.128400 20 6 0 -4.768619 -0.368608 -2.152258 21 6 0 -3.391855 2.374412 1.467380 22 6 0 2.414657 -1.097106 2.366582 23 6 0 -5.662827 -0.795949 -1.182434 24 6 0 3.995919 -0.576528 0.458339 25 6 0 -3.064384 3.616824 -0.177608 26 6 0 5.137626 -0.435943 1.264012 27 6 0 4.126783 -0.403078 -0.928649 28 6 0 6.368423 -0.134548 0.708855 29 6 0 5.353371 -0.101602 -1.495955 30 6 0 6.487468 0.035253 -0.680495 31 6 0 7.751765 0.344271 -1.257399 32 1 0 -1.483462 -1.972234 1.003894 33 1 0 -0.381310 1.148962 1.188644 34 1 0 -1.746027 0.371078 2.019029 35 1 0 -0.116230 -1.966648 -1.734241 36 1 0 -1.750221 -2.572450 -1.405981 37 1 0 -0.344099 -3.384457 -0.698262 38 1 0 -1.063846 1.329651 -1.269316 39 1 0 -2.719606 0.159468 -2.526923 40 1 0 -5.976160 -1.358941 0.882105 41 1 0 -5.110174 -0.197535 -3.166369 42 1 0 -3.773561 1.874725 2.347212 43 1 0 3.088281 -1.060491 3.210884 44 1 0 -3.186868 4.401173 -0.911308 45 1 0 5.065364 -0.563498 2.339675 46 1 0 3.246588 -0.509182 -1.553276 47 1 0 7.243621 -0.028671 1.341004 48 1 0 5.443845 0.029824 -2.569110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424506 0.000000 3 F 8.744977 4.687492 0.000000 4 O 4.501556 4.261924 6.303655 0.000000 5 N 4.899061 3.414318 6.055142 2.985070 0.000000 6 N 2.573649 5.380304 8.719172 3.124589 4.939470 7 N 5.808024 4.556859 6.340088 2.860975 1.360993 8 N 6.984756 4.549076 5.836465 4.801093 2.196850 9 N 9.350480 12.927970 15.822311 9.615691 11.427211 10 C 3.770703 2.880992 5.669162 1.411643 2.464685 11 C 2.837762 3.127088 6.376527 2.386400 3.822964 12 C 3.503163 2.908539 6.373510 2.405876 1.448601 13 C 4.962641 2.372094 4.139714 2.421452 2.835803 14 C 3.988612 4.125238 6.375053 2.814323 5.004014 15 C 1.756303 4.175796 7.839643 2.982686 4.313625 16 C 5.206311 1.357521 3.592462 3.735555 3.310544 17 C 6.201713 3.618048 3.614810 2.754921 3.623710 18 C 2.543538 6.287389 9.969039 4.344545 5.726548 19 C 6.527988 2.340643 2.347282 4.869457 4.339011 20 C 7.364107 4.114780 2.357727 4.143087 4.585171 21 C 5.761706 3.424134 5.733865 4.209803 1.345973 22 C 1.710804 6.009263 10.137254 5.033420 5.796700 23 C 7.476916 3.595440 1.343694 4.997520 4.860619 24 C 3.976326 7.674776 11.130178 5.174516 6.767865 25 C 6.932647 5.050719 6.174680 4.066192 2.089593 26 C 4.689397 8.730254 12.415349 6.490005 7.788797 27 C 4.984998 8.156029 11.108292 5.006498 7.045325 28 C 6.064284 10.020638 13.530095 7.445483 8.879899 29 C 6.297779 9.522915 12.336077 6.188795 8.233025 30 C 6.764825 10.386386 13.502846 7.323352 9.087324 31 C 8.183859 11.779033 14.765091 8.560722 10.357026 32 H 2.793186 2.388802 6.097612 3.302653 4.045342 33 H 3.174447 3.894025 7.418531 2.542775 2.078431 34 H 3.155210 2.314461 6.435543 3.353766 2.058519 35 H 4.440753 4.968255 6.906959 2.515540 5.196846 36 H 4.847199 3.928342 5.436130 3.117331 5.125961 37 H 3.965668 4.660837 7.073216 3.838188 5.918670 38 H 5.099588 4.559127 6.332677 0.973967 2.529028 39 H 6.395850 4.494979 4.500671 2.337527 3.883545 40 H 6.948289 2.579077 2.611053 5.840302 5.014485 41 H 8.316997 5.198232 2.598817 4.765886 5.405774 42 H 5.632552 2.984336 5.762719 4.855767 2.130928 43 H 2.444520 6.812416 11.094660 6.063087 6.585502 44 H 7.886337 6.053599 6.604140 4.670306 3.130572 45 H 4.406972 8.660044 12.625511 6.924857 7.890615 46 H 4.926208 7.572646 10.208608 4.169106 6.506355 47 H 6.758328 10.857065 14.510121 8.454454 9.719611 48 H 7.127285 10.031567 12.481227 6.410660 8.651293 6 7 8 9 10 6 N 0.000000 7 N 5.279651 0.000000 8 N 7.119890 2.269591 0.000000 9 N 7.619921 11.139794 13.281087 0.000000 10 C 3.257703 2.981587 4.402307 10.466435 0.000000 11 C 2.489379 4.477539 5.835645 10.056559 1.558385 12 C 3.654657 2.431117 3.608298 10.595919 1.545997 13 C 4.679678 3.328156 4.134398 11.883220 1.529518 14 C 2.976228 5.405968 6.876741 10.041078 2.541456 15 C 1.300923 4.945051 6.488123 8.878055 2.539166 16 C 5.547500 4.135789 4.249809 12.990383 2.566824 17 C 5.484111 3.633164 4.471194 12.255558 2.548201 18 C 1.377779 6.114885 7.900261 6.863781 4.426721 19 C 6.872057 5.022631 4.693583 14.277992 3.858939 20 C 6.819279 4.605101 4.895992 13.599719 3.841278 21 C 6.171181 2.211233 1.324906 12.719784 3.513115 22 C 2.318548 6.444601 7.932040 7.766234 4.747367 23 C 7.395624 5.194988 4.980992 14.530442 4.325479 24 C 2.452187 6.932986 8.882233 5.399945 5.564515 25 C 6.590953 1.328008 1.355485 12.331335 4.068599 26 C 3.742299 7.996438 9.860236 4.835594 6.806816 27 C 2.836022 6.968326 9.089906 4.836687 5.714432 28 C 4.878470 8.938661 10.893866 3.515206 7.933677 29 C 4.220577 8.027979 10.199142 3.515144 7.014764 30 C 5.078318 8.960529 11.057730 2.592984 8.032766 31 C 6.468732 10.132858 12.260384 1.169342 9.358354 32 H 3.324270 4.946261 5.916427 10.937779 2.137774 33 H 3.103766 2.718273 4.223797 9.640969 2.161171 34 H 4.057109 3.308805 3.924404 11.186171 2.202408 35 H 2.749554 5.343193 7.080182 9.268226 2.815292 36 H 4.022874 5.497113 6.755013 11.011623 2.758751 37 H 3.185013 6.416079 7.838017 10.017985 3.494514 38 H 3.845721 2.037755 4.125940 9.892015 1.933495 39 H 5.241989 3.563976 4.838309 11.545579 2.714673 40 H 7.613692 5.832353 5.190651 15.122992 4.720379 41 H 7.550964 5.204577 5.522776 13.996841 4.713189 42 H 6.473064 3.238585 2.155582 13.270858 3.897785 43 H 3.361526 7.264478 8.653049 7.725860 5.755196 44 H 7.320107 2.102254 2.148145 12.593265 4.909673 45 H 4.100786 8.252681 9.948720 5.638928 7.041129 46 H 2.458542 6.360789 8.523004 5.655835 4.996246 47 H 5.844608 9.814824 11.702971 3.496391 8.886545 48 H 4.852499 8.302681 10.534642 3.496000 7.390247 11 12 13 14 15 11 C 0.000000 12 C 2.545466 0.000000 13 C 2.524940 2.527396 0.000000 14 C 1.524841 3.896848 3.049624 0.000000 15 C 1.501294 2.897693 3.862527 2.487268 0.000000 16 C 3.176601 3.076950 1.395011 3.827294 4.501468 17 C 3.559328 3.649215 1.396597 3.589366 4.894165 18 C 3.667560 4.458380 5.895400 4.266330 2.218568 19 C 4.456263 4.380697 2.452186 4.847654 5.840576 20 C 4.739009 4.806923 2.440975 4.652160 6.153907 21 C 4.798376 2.532397 3.406351 5.983821 5.407080 22 C 3.907438 4.480983 6.148365 4.791832 2.435487 23 C 5.077014 5.075561 2.796027 5.167561 6.526845 24 C 4.931579 5.632451 7.048096 5.294523 3.579631 25 C 5.597859 3.472246 4.016920 6.503957 6.179678 26 C 6.159746 6.683221 8.310082 6.609539 4.722042 27 C 5.224496 6.029994 7.126915 5.283115 4.130022 28 C 7.354851 7.859011 9.433900 7.669537 5.972091 29 C 6.588099 7.309639 8.405608 6.555502 5.514329 30 C 7.547699 8.142893 9.485189 7.654395 6.312262 31 C 8.919236 9.480430 10.790653 8.950660 7.718747 32 H 1.096018 2.803662 2.642918 2.151817 2.110121 33 H 2.852350 1.093810 3.456356 4.183706 2.640996 34 H 2.732777 1.090746 2.895121 4.204777 3.049705 35 H 2.161185 4.179255 3.506028 1.090926 2.746187 36 H 2.167837 4.228571 2.674030 1.093009 3.441212 37 H 2.163482 4.700699 4.000990 1.092182 2.729418 38 H 3.221602 2.432228 2.694523 3.766153 3.741512 39 H 3.739841 3.894852 2.131108 3.587568 4.907711 40 H 5.174130 5.056583 3.427940 5.636750 6.491973 41 H 5.618736 5.720171 3.426252 5.352118 7.005802 42 H 4.940650 2.866580 3.709021 6.204631 5.547794 43 H 4.942950 5.333042 7.142074 5.843157 3.496116 44 H 6.457984 4.455402 4.811923 7.233561 7.034583 45 H 6.338029 6.753253 8.534401 6.951445 4.843552 46 H 4.578051 5.526689 6.324983 4.472529 3.730135 47 H 8.292565 8.712019 10.397697 8.665125 6.866553 48 H 7.057793 7.818325 8.694041 6.854608 6.150530 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653889 6.785352 0.000000 19 C 1.384989 2.785584 8.012447 0.000000 20 C 2.757497 1.391057 8.125200 2.427149 0.000000 21 C 3.399028 4.131233 6.917789 4.112326 4.745674 22 C 6.645597 7.238918 1.376678 8.006538 8.517633 23 C 2.366426 2.386010 8.639934 1.387430 1.386646 24 C 7.938695 7.779251 1.463962 9.285192 9.147435 25 C 4.562730 4.131821 7.411368 5.152755 4.763122 26 C 9.122161 9.109044 2.503590 10.488534 10.478985 27 C 8.191469 7.620026 2.481840 9.479091 8.979231 28 C 10.333692 10.122166 3.772647 11.689523 11.501063 29 C 9.518735 8.799612 3.758917 10.789107 10.146758 30 C 10.521133 9.992200 4.270816 11.835564 11.359079 31 C 11.870322 11.217242 5.694446 13.169441 12.572549 32 H 2.771301 3.856090 4.307696 4.001552 4.829614 33 H 4.134195 4.467268 3.692032 5.457968 5.719539 34 H 2.953359 4.201391 4.716113 4.239027 5.204117 35 H 4.544616 3.779670 4.081607 5.561909 4.936921 36 H 3.357022 2.962464 5.333608 4.140377 3.811112 37 H 4.560665 4.594538 4.286418 5.524522 5.548497 38 H 3.974853 2.858062 4.932648 5.022723 4.170013 39 H 3.352422 1.084785 6.559289 3.870325 2.148881 40 H 2.153668 3.868285 8.677597 1.082755 3.412664 41 H 3.841073 2.165449 8.884053 3.401889 1.083673 42 H 3.305176 4.624136 7.152821 3.949703 5.125223 43 H 7.558239 8.270726 2.221217 8.910856 9.537970 44 H 5.443811 4.661224 8.146313 5.908906 5.176167 45 H 9.206435 9.462813 2.733778 10.581834 10.813079 46 H 7.463061 6.700422 2.673443 8.698901 8.038787 47 H 11.246803 11.134121 4.648103 12.614317 12.514486 48 H 9.889678 8.921607 4.628624 11.101115 10.228731 21 22 23 24 25 21 C 0.000000 22 C 6.824631 0.000000 23 C 4.714872 8.827908 0.000000 24 C 8.019066 2.532347 9.799575 0.000000 25 C 2.087297 7.662501 5.218634 8.236292 0.000000 26 C 8.982845 3.011206 11.079914 1.404410 9.261542 27 C 8.365723 3.777777 9.800777 1.403904 8.272639 28 C 10.106101 4.393955 12.196943 2.426290 10.190018 29 C 9.559863 4.954418 11.042511 2.426417 9.296415 30 C 10.377189 5.211018 12.189033 2.806962 10.213639 31 C 11.650157 6.610259 13.463173 4.230604 11.351856 32 H 4.769708 4.221149 4.861149 5.680602 5.927295 33 H 3.262331 3.774890 6.107300 4.761386 3.893054 34 H 2.650738 4.425794 5.191593 6.025251 4.134990 35 H 6.310697 4.896758 5.695592 4.863087 6.503067 36 H 5.951690 5.809912 4.302839 6.362194 6.445389 37 H 6.866104 4.715504 5.934953 5.296975 7.529207 38 H 3.741745 5.586492 5.067184 5.676226 3.228798 39 H 4.616530 7.203195 3.373874 7.385916 4.194218 40 H 4.578111 8.525142 2.162744 10.011699 5.861712 41 H 5.571280 9.383275 2.144650 9.808317 5.259970 42 H 1.081430 6.864853 4.812507 8.363092 3.148421 43 H 7.538602 1.080720 9.795566 2.938457 8.438865 44 H 3.131763 8.506040 5.763155 8.845669 1.080982 45 H 8.995375 2.704017 11.293953 2.164095 9.481804 46 H 7.842729 4.050068 8.921740 2.147703 7.664513 47 H 10.904317 5.050966 13.173188 3.409812 11.038604 48 H 9.992994 5.899746 11.223321 3.410220 9.538124 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413546 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451338 2.451124 1.423642 32 H 6.801960 6.137738 8.069463 7.516036 8.390643 33 H 5.742496 5.216767 6.887416 6.454266 7.205147 34 H 6.971802 6.616496 8.235079 7.935994 8.671254 35 H 6.239839 4.593136 7.167708 5.783746 6.980460 36 H 7.689991 6.282770 8.736606 7.521582 8.670984 37 H 6.526375 5.378707 7.589456 6.623792 7.639702 38 H 6.927722 5.482795 7.829155 6.578794 7.684043 39 H 8.744244 7.052942 9.651372 8.142727 9.391216 40 H 11.158586 10.308345 12.406365 11.644499 12.638336 41 H 11.167028 9.506367 12.115260 10.596474 11.863349 42 H 9.269400 8.850711 10.468106 10.098351 10.855385 43 H 2.894855 4.318149 4.228103 5.310785 5.281852 44 H 9.870507 8.750464 10.700527 9.672252 10.616369 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146395 3.873782 1.084801 3.409795 2.159239 48 H 3.873439 2.147828 3.409826 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786167 0.000000 33 H 8.530976 3.315228 0.000000 34 H 10.047077 2.567207 1.776822 0.000000 35 H 8.214200 3.060513 4.280251 4.712562 0.000000 36 H 9.940678 2.497783 4.738660 4.516090 1.773323 37 H 8.930793 2.487942 4.910568 4.842841 1.770695 38 H 8.870520 4.030634 2.557356 3.492485 3.461173 39 H 10.549666 4.305679 4.500240 4.653849 3.453444 40 H 13.997655 4.536000 6.138884 4.709521 6.446189 41 H 13.014115 5.804627 6.568207 6.207186 5.488190 42 H 12.172454 4.674201 3.657373 2.545497 6.692569 43 H 6.609613 5.157801 4.583579 5.180776 5.961902 44 H 11.671843 6.869491 4.780986 5.186961 7.117245 45 H 4.580364 6.830518 5.824401 6.882681 6.739031 46 H 4.594839 5.572524 4.840373 6.201809 3.669538 47 H 2.673760 8.947238 7.716839 9.024040 8.208551 48 H 2.673192 8.047495 7.021795 8.535908 5.966351 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964364 4.802807 0.000000 39 H 3.107989 4.641814 2.385884 0.000000 40 H 4.956462 6.190346 5.998997 4.952997 0.000000 41 H 4.475318 6.242074 4.722698 2.500232 4.299877 42 H 6.160985 6.978188 4.551806 5.273530 4.177867 43 H 6.856570 5.697672 6.559355 8.254833 9.363566 44 H 7.137231 8.291125 3.750951 4.562960 6.646457 45 H 8.032311 6.815362 7.360438 9.209355 11.165684 46 H 5.408038 4.678813 4.694868 6.081986 9.576652 47 H 9.741968 8.543618 8.813219 10.689348 13.294466 48 H 7.738170 6.975506 6.762326 8.164589 12.010665 41 42 43 44 45 41 H 0.000000 42 H 6.039898 0.000000 43 H 10.422510 7.513075 0.000000 44 H 5.471062 4.164745 9.284381 0.000000 45 H 11.575492 9.169056 2.216949 10.164457 0.000000 46 H 8.516729 8.377310 4.798564 8.118686 4.297204 47 H 13.151471 11.225581 4.672040 11.553853 2.455237 48 H 10.573350 10.608225 6.336071 9.815610 4.958976 46 47 48 46 H 0.000000 47 H 4.958227 0.000000 48 H 2.479996 4.304835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935933 0.0606233 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3328050951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1627 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1352 250. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000533 -0.000004514 -0.000002094 2 9 -0.000000376 -0.000003149 -0.000002373 3 9 0.000000358 0.000002190 -0.000003098 4 8 0.000000184 0.000001947 0.000000655 5 7 -0.000000174 -0.000001530 0.000002926 6 7 0.000000109 -0.000000341 -0.000001163 7 7 -0.000000231 0.000000260 0.000004541 8 7 -0.000000489 -0.000001556 0.000005089 9 7 0.000000310 0.000003331 0.000003237 10 6 0.000000022 0.000000072 -0.000000387 11 6 -0.000000038 -0.000000485 -0.000002577 12 6 -0.000000299 -0.000001961 0.000001318 13 6 0.000000119 0.000000648 -0.000001237 14 6 0.000000339 0.000001586 -0.000004090 15 6 -0.000000140 -0.000001393 -0.000001895 16 6 -0.000000011 -0.000000973 -0.000002097 17 6 0.000000445 0.000002834 -0.000000818 18 6 -0.000000210 -0.000001671 -0.000000772 19 6 -0.000000002 -0.000000528 -0.000002733 20 6 0.000000552 0.000003405 -0.000001540 21 6 -0.000000499 -0.000002755 0.000003513 22 6 -0.000000502 -0.000003880 -0.000001149 23 6 0.000000307 0.000001706 -0.000002490 24 6 -0.000000144 -0.000000625 0.000000096 25 6 0.000000027 -0.000000007 0.000005658 26 6 -0.000000394 -0.000001960 0.000000656 27 6 0.000000205 0.000001744 0.000000527 28 6 -0.000000156 -0.000000944 0.000001609 29 6 0.000000152 0.000002752 0.000001197 30 6 0.000000034 0.000001419 0.000001715 31 6 0.000000594 0.000002598 0.000002476 32 1 -0.000000137 -0.000001828 -0.000003502 33 1 -0.000000351 -0.000002089 0.000002070 34 1 -0.000000500 -0.000003562 0.000000449 35 1 0.000000491 0.000002918 -0.000003184 36 1 0.000000447 0.000002277 -0.000004581 37 1 0.000000321 0.000001135 -0.000005650 38 1 0.000000217 0.000002071 0.000002208 39 1 0.000000561 0.000004140 -0.000000152 40 1 -0.000000156 -0.000001842 -0.000003486 41 1 0.000000721 0.000005103 -0.000001314 42 1 -0.000000667 -0.000004245 0.000002556 43 1 -0.000000708 -0.000005346 -0.000000898 44 1 -0.000000041 0.000001362 0.000006983 45 1 -0.000000501 -0.000003761 0.000000395 46 1 0.000000406 0.000002776 0.000000090 47 1 -0.000000266 -0.000001950 0.000001838 48 1 0.000000601 0.000004620 0.000001477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006983 RMS 0.000002181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000035 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 Trust test= 0.00D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00117 0.00216 0.00289 0.00492 0.00548 Eigenvalues --- 0.00591 0.00987 0.01332 0.01474 0.01507 Eigenvalues --- 0.01561 0.01804 0.01897 0.02031 0.02043 Eigenvalues --- 0.02115 0.02122 0.02132 0.02149 0.02171 Eigenvalues --- 0.02173 0.02198 0.02207 0.02212 0.02231 Eigenvalues --- 0.02240 0.02257 0.02266 0.02275 0.02427 Eigenvalues --- 0.02467 0.02510 0.02921 0.03205 0.03952 Eigenvalues --- 0.04726 0.04969 0.05133 0.05479 0.05634 Eigenvalues --- 0.05665 0.05800 0.05895 0.06134 0.06974 Eigenvalues --- 0.08048 0.08120 0.08413 0.09344 0.12562 Eigenvalues --- 0.14547 0.15652 0.15881 0.15997 0.15999 Eigenvalues --- 0.16000 0.16002 0.16008 0.16015 0.16021 Eigenvalues --- 0.16037 0.16062 0.16136 0.16358 0.17059 Eigenvalues --- 0.17856 0.19456 0.19826 0.21118 0.21924 Eigenvalues --- 0.22570 0.22818 0.23392 0.23875 0.24040 Eigenvalues --- 0.24168 0.24311 0.24687 0.24949 0.24968 Eigenvalues --- 0.24988 0.25452 0.25725 0.26041 0.26965 Eigenvalues --- 0.27726 0.27925 0.29555 0.30337 0.32112 Eigenvalues --- 0.32593 0.33136 0.34041 0.34214 0.34383 Eigenvalues --- 0.34512 0.34550 0.34569 0.34895 0.35300 Eigenvalues --- 0.35360 0.35393 0.35448 0.35546 0.35629 Eigenvalues --- 0.35673 0.35808 0.35925 0.36162 0.36654 Eigenvalues --- 0.37539 0.41469 0.41848 0.42179 0.42380 Eigenvalues --- 0.43441 0.43822 0.45116 0.45265 0.45704 Eigenvalues --- 0.46690 0.46873 0.47103 0.47322 0.47412 Eigenvalues --- 0.47946 0.48617 0.49326 0.50013 0.50992 Eigenvalues --- 0.52191 0.53250 0.54509 0.55539 0.59370 Eigenvalues --- 0.61800 0.63331 1.22344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-9.43811952D-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= 1.16839200D-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 3.31893 0.00000 0.00000 0.00000 0.00000 3.31893 R2 3.23295 0.00000 0.00000 0.00000 0.00000 3.23295 R3 2.56534 0.00000 0.00000 -0.00000 -0.00000 2.56534 R4 2.53921 0.00000 0.00000 0.00000 0.00000 2.53921 R5 2.66762 -0.00000 0.00000 0.00000 0.00000 2.66762 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57190 -0.00000 0.00000 -0.00000 -0.00000 2.57190 R8 2.73746 0.00000 0.00000 0.00000 0.00000 2.73746 R9 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R10 2.45839 0.00000 0.00000 0.00000 0.00000 2.45839 R11 2.60363 -0.00000 0.00000 -0.00000 -0.00000 2.60363 R12 2.50957 -0.00000 0.00000 -0.00000 -0.00000 2.50957 R13 2.50371 0.00000 0.00000 0.00000 0.00000 2.50371 R14 2.56149 0.00000 0.00000 0.00000 0.00000 2.56149 R15 2.20974 -0.00000 0.00000 -0.00000 -0.00000 2.20974 R16 2.94492 0.00000 0.00000 0.00000 0.00000 2.94492 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R19 2.88153 -0.00000 0.00000 -0.00000 -0.00000 2.88153 R20 2.83703 0.00000 0.00000 0.00000 0.00000 2.83703 R21 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 R22 2.06700 -0.00000 0.00000 -0.00000 -0.00000 2.06700 R23 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R24 2.63619 0.00000 0.00000 0.00000 0.00000 2.63619 R25 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 R29 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R30 2.62872 -0.00000 0.00000 -0.00000 -0.00000 2.62872 R31 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R32 2.60154 -0.00000 0.00000 -0.00000 -0.00000 2.60154 R33 2.76649 -0.00000 0.00000 -0.00000 -0.00000 2.76649 R34 2.62186 0.00000 0.00000 0.00000 0.00000 2.62186 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R39 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R40 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R41 2.65299 -0.00000 0.00000 -0.00000 -0.00000 2.65299 R42 2.04276 -0.00000 0.00000 -0.00000 -0.00000 2.04276 R43 2.61432 0.00000 0.00000 0.00000 0.00000 2.61432 R44 2.05150 -0.00000 0.00000 -0.00000 -0.00000 2.05150 R45 2.61660 -0.00000 0.00000 -0.00000 -0.00000 2.61660 R46 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R47 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R48 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R49 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R50 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R51 2.69029 0.00000 0.00000 0.00000 0.00000 2.69029 A1 1.55751 -0.00000 0.00000 -0.00000 -0.00000 1.55751 A2 1.86488 0.00000 0.00000 0.00000 0.00000 1.86488 A3 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A4 1.91190 -0.00000 0.00000 -0.00000 -0.00000 1.91190 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95131 -0.00000 0.00000 -0.00000 -0.00000 1.95131 A7 1.77993 0.00000 0.00000 0.00000 0.00000 1.77993 A8 1.78517 -0.00000 0.00000 -0.00000 -0.00000 1.78517 A9 1.86447 -0.00000 0.00000 -0.00000 -0.00000 1.86447 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93329 -0.00000 0.00000 -0.00000 -0.00000 1.93328 A12 1.92267 -0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.91470 0.00000 0.00000 0.00000 0.00000 1.91470 A14 1.92904 -0.00000 0.00000 0.00000 0.00000 1.92904 A15 1.93779 -0.00000 0.00000 -0.00000 -0.00000 1.93779 A16 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A17 1.84964 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92954 -0.00000 0.00000 -0.00000 -0.00000 1.92954 A19 1.90738 0.00000 0.00000 0.00000 0.00000 1.90738 A20 1.87874 -0.00000 0.00000 -0.00000 -0.00000 1.87874 A21 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A22 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A23 1.87592 -0.00000 0.00000 -0.00000 -0.00000 1.87592 A24 1.89711 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A25 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A26 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A27 2.14087 0.00000 0.00000 0.00000 0.00000 2.14087 A28 2.11268 -0.00000 0.00000 -0.00000 -0.00000 2.11268 A29 2.02959 0.00000 0.00000 0.00000 0.00000 2.02959 A30 1.92549 -0.00000 0.00000 0.00000 0.00000 1.92549 A31 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A32 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A33 1.89509 0.00000 0.00000 0.00000 0.00000 1.89509 A34 1.89202 -0.00000 0.00000 -0.00000 -0.00000 1.89202 A35 1.89028 0.00000 0.00000 -0.00000 -0.00000 1.89028 A36 1.98681 0.00000 0.00000 0.00000 0.00000 1.98681 A37 2.11149 -0.00000 0.00000 -0.00000 -0.00000 2.11149 A38 2.18487 -0.00000 0.00000 0.00000 0.00000 2.18487 A39 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A40 2.04515 -0.00000 0.00000 -0.00000 -0.00000 2.04515 A41 2.16052 -0.00000 0.00000 -0.00000 -0.00000 2.16052 A42 2.13351 0.00000 0.00000 -0.00000 -0.00000 2.13351 A43 2.05645 -0.00000 0.00000 0.00000 0.00000 2.05645 A44 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A45 2.00101 0.00000 0.00000 -0.00000 -0.00000 2.00101 A46 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A47 2.20068 -0.00000 0.00000 -0.00000 -0.00000 2.20068 A48 2.04556 -0.00000 0.00000 -0.00000 -0.00000 2.04556 A49 2.11303 0.00000 0.00000 0.00000 0.00000 2.11303 A50 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A51 2.06657 -0.00000 0.00000 -0.00000 -0.00000 2.06657 A52 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A53 2.09429 -0.00000 0.00000 -0.00000 -0.00000 2.09429 A54 1.93161 -0.00000 0.00000 0.00000 0.00000 1.93161 A55 2.13622 0.00000 0.00000 0.00000 0.00000 2.13622 A56 2.21531 0.00000 0.00000 -0.00000 -0.00000 2.21531 A57 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A58 2.10441 -0.00000 0.00000 -0.00000 -0.00000 2.10441 A59 2.25061 -0.00000 0.00000 0.00000 0.00000 2.25061 A60 2.06826 -0.00000 0.00000 -0.00000 -0.00000 2.06826 A61 2.08431 0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13062 -0.00000 0.00000 0.00000 0.00000 2.13062 A63 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A64 2.09163 -0.00000 0.00000 0.00000 0.00000 2.09163 A65 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 A66 2.01591 0.00000 0.00000 0.00000 0.00000 2.01591 A67 2.11535 -0.00000 0.00000 0.00000 0.00000 2.11535 A68 2.15189 -0.00000 0.00000 -0.00000 -0.00000 2.15189 A69 2.11163 0.00000 0.00000 0.00000 0.00000 2.11163 A70 2.09733 0.00000 0.00000 0.00000 0.00000 2.09734 A71 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A72 2.11093 0.00000 0.00000 0.00000 0.00000 2.11093 A73 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07290 A74 2.09935 -0.00000 0.00000 -0.00000 -0.00000 2.09935 A75 2.09280 -0.00000 0.00000 -0.00000 -0.00000 2.09280 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A79 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A80 2.08920 -0.00000 0.00000 -0.00000 -0.00000 2.08920 A81 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A82 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A83 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14213 0.00000 0.00000 0.00000 0.00000 3.14213 D1 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D2 -3.12858 0.00000 0.00000 0.00000 0.00000 -3.12858 D3 -0.00653 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D4 -3.13680 -0.00000 0.00000 -0.00000 -0.00000 -3.13680 D5 -2.87603 -0.00000 0.00000 -0.00000 -0.00000 -2.87604 D6 -0.80096 0.00000 0.00000 -0.00000 -0.00000 -0.80096 D7 1.32263 -0.00000 0.00000 -0.00000 -0.00000 1.32263 D8 3.00390 0.00000 0.00000 0.00000 0.00000 3.00390 D9 0.01626 0.00000 0.00000 0.00000 0.00000 0.01626 D10 -1.03712 -0.00000 0.00000 -0.00000 -0.00000 -1.03712 D11 1.04769 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0.00000 -0.00000 -0.00000 -0.00155 D103 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D104 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D105 -3.13966 -0.00000 0.00000 0.00000 0.00000 -3.13966 D106 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00229 D107 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D108 -3.13964 -0.00000 0.00000 0.00000 0.00000 -3.13964 D109 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D110 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D111 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D112 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D113 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D114 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D115 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D116 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D117 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D121 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D122 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D123 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 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 0.000004 0.000004 NO Predicted change in Energy=-8.312178D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758132 -1.461499 2.590177 2 9 0 -3.559833 -1.035962 1.723937 3 9 0 -6.950505 -0.992188 -1.512420 4 8 0 -0.808637 0.392202 -1.201002 5 7 0 -2.250441 1.997198 0.861966 6 7 0 1.599331 -1.025360 0.197305 7 7 0 -2.027248 2.788612 -0.222539 8 7 0 -3.931179 3.411747 0.844134 9 7 0 8.790208 0.597599 -1.731553 10 6 0 -1.522901 -0.147843 -0.109712 11 6 0 -0.843113 -1.503829 0.247717 12 6 0 -1.422201 0.829618 1.083828 13 6 0 -2.986265 -0.387589 -0.484561 14 6 0 -0.759059 -2.412506 -0.973914 15 6 0 0.515600 -1.312841 0.857064 16 6 0 -3.939059 -0.818670 0.438699 17 6 0 -3.441162 -0.169997 -1.786945 18 6 0 2.687845 -0.897230 1.032168 19 6 0 -5.272380 -1.028818 0.128399 20 6 0 -4.768618 -0.368607 -2.152259 21 6 0 -3.391855 2.374410 1.467382 22 6 0 2.414657 -1.097107 2.366581 23 6 0 -5.662827 -0.795947 -1.182435 24 6 0 3.995919 -0.576528 0.458339 25 6 0 -3.064384 3.616824 -0.177604 26 6 0 5.137624 -0.435935 1.264012 27 6 0 4.126785 -0.403086 -0.928650 28 6 0 6.368421 -0.134540 0.708856 29 6 0 5.353372 -0.101610 -1.495956 30 6 0 6.487468 0.035253 -0.680496 31 6 0 7.751765 0.344271 -1.257399 32 1 0 -1.483462 -1.972235 1.003893 33 1 0 -0.381310 1.148961 1.188645 34 1 0 -1.746027 0.371077 2.019030 35 1 0 -0.116231 -1.966647 -1.734243 36 1 0 -1.750221 -2.572449 -1.405983 37 1 0 -0.344099 -3.384456 -0.698264 38 1 0 -1.063847 1.329651 -1.269316 39 1 0 -2.719605 0.159469 -2.526922 40 1 0 -5.976161 -1.358939 0.882104 41 1 0 -5.110173 -0.197533 -3.166370 42 1 0 -3.773561 1.874723 2.347213 43 1 0 3.088281 -1.060492 3.210883 44 1 0 -3.186868 4.401174 -0.911304 45 1 0 5.065360 -0.563482 2.339677 46 1 0 3.246591 -0.509197 -1.553278 47 1 0 7.243618 -0.028655 1.341006 48 1 0 5.443848 0.029809 -2.569111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424508 0.000000 3 F 8.744978 4.687492 0.000000 4 O 4.501556 4.261924 6.303654 0.000000 5 N 4.899061 3.414317 6.055141 2.985071 0.000000 6 N 2.573649 5.380306 8.719172 3.124589 4.939471 7 N 5.808025 4.556858 6.340087 2.860976 1.360993 8 N 6.984757 4.549073 5.836464 4.801094 2.196850 9 N 9.350481 12.927971 15.822310 9.615691 11.427211 10 C 3.770703 2.880992 5.669162 1.411643 2.464685 11 C 2.837762 3.127090 6.376527 2.386400 3.822965 12 C 3.503163 2.908539 6.373510 2.405876 1.448601 13 C 4.962641 2.372094 4.139714 2.421451 2.835803 14 C 3.988612 4.125240 6.375053 2.814323 5.004014 15 C 1.756303 4.175797 7.839643 2.982686 4.313625 16 C 5.206312 1.357521 3.592462 3.735555 3.310543 17 C 6.201712 3.618048 3.614810 2.754919 3.623711 18 C 2.543538 6.287390 9.969039 4.344545 5.726548 19 C 6.527989 2.340643 2.347282 4.869456 4.339010 20 C 7.364107 4.114780 2.357727 4.143086 4.585171 21 C 5.761706 3.424132 5.733864 4.209803 1.345974 22 C 1.710804 6.009264 10.137254 5.033420 5.796699 23 C 7.476916 3.595440 1.343694 4.997519 4.860618 24 C 3.976326 7.674777 11.130178 5.174515 6.767864 25 C 6.932647 5.050718 6.174679 4.066193 2.089593 26 C 4.689397 8.730253 12.415348 6.490003 7.788792 27 C 4.984998 8.156031 11.108293 5.006501 7.045330 28 C 6.064284 10.020638 13.530093 7.445481 8.879895 29 C 6.297779 9.522917 12.336077 6.188798 8.233029 30 C 6.764825 10.386387 13.502846 7.323353 9.087324 31 C 8.183859 11.779035 14.765091 8.560723 10.357027 32 H 2.793186 2.388804 6.097613 3.302652 4.045343 33 H 3.174448 3.894025 7.418530 2.542775 2.078431 34 H 3.155210 2.314461 6.435543 3.353767 2.058519 35 H 4.440753 4.968256 6.906959 2.515539 5.196846 36 H 4.847198 3.928343 5.436130 3.117331 5.125961 37 H 3.965668 4.660839 7.073216 3.838188 5.918670 38 H 5.099589 4.559127 6.332676 0.973967 2.529029 39 H 6.395849 4.494979 4.500671 2.337525 3.883545 40 H 6.948290 2.579077 2.611053 5.840302 5.014484 41 H 8.316997 5.198232 2.598817 4.765885 5.405774 42 H 5.632552 2.984333 5.762718 4.855767 2.130928 43 H 2.444519 6.812416 11.094659 6.063087 6.585501 44 H 7.886337 6.053598 6.604140 4.670307 3.130572 45 H 4.406972 8.660042 12.625508 6.924853 7.890606 46 H 4.926208 7.572650 10.208610 4.169113 6.506365 47 H 6.758328 10.857064 14.510119 8.454451 9.719605 48 H 7.127285 10.031570 12.481228 6.410665 8.651300 6 7 8 9 10 6 N 0.000000 7 N 5.279652 0.000000 8 N 7.119892 2.269591 0.000000 9 N 7.619921 11.139794 13.281088 0.000000 10 C 3.257703 2.981587 4.402307 10.466436 0.000000 11 C 2.489379 4.477540 5.835645 10.056559 1.558385 12 C 3.654658 2.431117 3.608298 10.595919 1.545997 13 C 4.679679 3.328156 4.134398 11.883220 1.529518 14 C 2.976228 5.405968 6.876741 10.041078 2.541456 15 C 1.300923 4.945052 6.488124 8.878055 2.539166 16 C 5.547500 4.135788 4.249808 12.990383 2.566824 17 C 5.484110 3.633165 4.471195 12.255557 2.548201 18 C 1.377779 6.114885 7.900261 6.863782 4.426720 19 C 6.872058 5.022630 4.693582 14.277992 3.858939 20 C 6.819278 4.605101 4.895993 13.599718 3.841278 21 C 6.171181 2.211233 1.324906 12.719785 3.513115 22 C 2.318548 6.444600 7.932039 7.766234 4.747367 23 C 7.395624 5.194988 4.980991 14.530442 4.325478 24 C 2.452187 6.932986 8.882233 5.399946 5.564514 25 C 6.590954 1.328008 1.355485 12.331336 4.068599 26 C 3.742299 7.996432 9.860231 4.835595 6.806813 27 C 2.836022 6.968332 9.089912 4.836687 5.714434 28 C 4.878469 8.938656 10.893862 3.515207 7.933675 29 C 4.220577 8.027984 10.199147 3.515145 7.014766 30 C 5.078318 8.960529 11.057731 2.592985 8.032766 31 C 6.468732 10.132859 12.260385 1.169342 9.358354 32 H 3.324270 4.946262 5.916427 10.937779 2.137774 33 H 3.103766 2.718273 4.223797 9.640970 2.161171 34 H 4.057110 3.308805 3.924404 11.186172 2.202409 35 H 2.749554 5.343194 7.080182 9.268226 2.815292 36 H 4.022874 5.497114 6.755013 11.011623 2.758751 37 H 3.185012 6.416079 7.838017 10.017985 3.494515 38 H 3.845722 2.037756 4.125941 9.892016 1.933495 39 H 5.241988 3.563977 4.838310 11.545578 2.714672 40 H 7.613693 5.832352 5.190649 15.122993 4.720379 41 H 7.550963 5.204577 5.522777 13.996840 4.713188 42 H 6.473064 3.238585 2.155582 13.270859 3.897785 43 H 3.361526 7.264476 8.653048 7.725861 5.755195 44 H 7.320108 2.102254 2.148145 12.593266 4.909673 45 H 4.100786 8.252671 9.948710 5.638928 7.041125 46 H 2.458542 6.360801 8.523014 5.655835 4.996250 47 H 5.844608 9.814816 11.702963 3.496392 8.886543 48 H 4.852499 8.302690 10.534652 3.496000 7.390250 11 12 13 14 15 11 C 0.000000 12 C 2.545466 0.000000 13 C 2.524940 2.527397 0.000000 14 C 1.524841 3.896848 3.049624 0.000000 15 C 1.501294 2.897693 3.862527 2.487267 0.000000 16 C 3.176602 3.076950 1.395011 3.827295 4.501469 17 C 3.559327 3.649215 1.396597 3.589365 4.894164 18 C 3.667559 4.458380 5.895399 4.266330 2.218568 19 C 4.456263 4.380697 2.452186 4.847655 5.840577 20 C 4.739008 4.806923 2.440975 4.652159 6.153907 21 C 4.798376 2.532397 3.406351 5.983821 5.407081 22 C 3.907438 4.480982 6.148365 4.791832 2.435487 23 C 5.077014 5.075561 2.796027 5.167561 6.526845 24 C 4.931579 5.632451 7.048096 5.294523 3.579631 25 C 5.597859 3.472246 4.016920 6.503957 6.179678 26 C 6.159746 6.683217 8.310080 6.609540 4.722042 27 C 5.224496 6.029997 7.126917 5.283113 4.130022 28 C 7.354851 7.859007 9.433899 7.669538 5.972091 29 C 6.588099 7.309642 8.405609 6.555500 5.514329 30 C 7.547699 8.142893 9.485189 7.654395 6.312262 31 C 8.919237 9.480430 10.790654 8.950660 7.718748 32 H 1.096018 2.803663 2.642918 2.151817 2.110121 33 H 2.852350 1.093810 3.456356 4.183707 2.640997 34 H 2.732778 1.090746 2.895122 4.204777 3.049705 35 H 2.161185 4.179255 3.506027 1.090926 2.746187 36 H 2.167837 4.228571 2.674030 1.093009 3.441212 37 H 2.163482 4.700700 4.000990 1.092182 2.729417 38 H 3.221602 2.432229 2.694522 3.766152 3.741512 39 H 3.739840 3.894852 2.131108 3.587566 4.907710 40 H 5.174130 5.056583 3.427940 5.636751 6.491973 41 H 5.618736 5.720171 3.426252 5.352117 7.005801 42 H 4.940650 2.866580 3.709021 6.204631 5.547794 43 H 4.942950 5.333041 7.142073 5.843157 3.496116 44 H 6.457985 4.455402 4.811923 7.233561 7.034583 45 H 6.338029 6.753246 8.534397 6.951448 4.843552 46 H 4.578052 5.526696 6.324986 4.472525 3.730135 47 H 8.292565 8.712014 10.397694 8.665127 6.866553 48 H 7.057793 7.818330 8.694043 6.854605 6.150530 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653889 6.785351 0.000000 19 C 1.384989 2.785584 8.012447 0.000000 20 C 2.757497 1.391057 8.125199 2.427149 0.000000 21 C 3.399027 4.131233 6.917789 4.112325 4.745674 22 C 6.645597 7.238917 1.376678 8.006539 8.517632 23 C 2.366426 2.386010 8.639934 1.387430 1.386646 24 C 7.938695 7.779250 1.463962 9.285192 9.147434 25 C 4.562729 4.131822 7.411368 5.152754 4.763122 26 C 9.122160 9.109041 2.503590 10.488533 10.478983 27 C 8.191470 7.620027 2.481840 9.479093 8.979231 28 C 10.333691 10.122164 3.772647 11.689522 11.501061 29 C 9.518737 8.799613 3.758917 10.789108 10.146759 30 C 10.521133 9.992199 4.270816 11.835564 11.359078 31 C 11.870322 11.217242 5.694447 13.169441 12.572548 32 H 2.771301 3.856090 4.307696 4.001553 4.829614 33 H 4.134195 4.467267 3.692031 5.457968 5.719538 34 H 2.953359 4.201391 4.716113 4.239028 5.204117 35 H 4.544617 3.779668 4.081608 5.561909 4.936920 36 H 3.357023 2.962463 5.333608 4.140378 3.811111 37 H 4.560666 4.594537 4.286418 5.524523 5.548497 38 H 3.974852 2.858061 4.932649 5.022722 4.170011 39 H 3.352422 1.084785 6.559287 3.870325 2.148881 40 H 2.153668 3.868285 8.677598 1.082755 3.412664 41 H 3.841073 2.165449 8.884052 3.401889 1.083673 42 H 3.305175 4.624136 7.152821 3.949702 5.125223 43 H 7.558239 8.270724 2.221217 8.910856 9.537969 44 H 5.443811 4.661225 8.146313 5.908905 5.176168 45 H 9.206433 9.462809 2.733778 10.581832 10.813075 46 H 7.463064 6.700425 2.673443 8.698903 8.038789 47 H 11.246801 11.134118 4.648103 12.614315 12.514483 48 H 9.889681 8.921609 4.628624 11.101117 10.228732 21 22 23 24 25 21 C 0.000000 22 C 6.824630 0.000000 23 C 4.714871 8.827908 0.000000 24 C 8.019065 2.532347 9.799574 0.000000 25 C 2.087297 7.662500 5.218634 8.236291 0.000000 26 C 8.982840 3.011206 11.079913 1.404410 9.261536 27 C 8.365728 3.777777 9.800778 1.403904 8.272645 28 C 10.106097 4.393955 12.196942 2.426290 10.190013 29 C 9.559867 4.954418 11.042511 2.426417 9.296420 30 C 10.377189 5.211018 12.189032 2.806962 10.213639 31 C 11.650158 6.610260 13.463172 4.230604 11.351856 32 H 4.769708 4.221149 4.861150 5.680602 5.927296 33 H 3.262331 3.774888 6.107300 4.761385 3.893054 34 H 2.650738 4.425793 5.191594 6.025251 4.134990 35 H 6.310697 4.896759 5.695591 4.863087 6.503067 36 H 5.951689 5.809912 4.302839 6.362194 6.445389 37 H 6.866104 4.715504 5.934953 5.296975 7.529207 38 H 3.741746 5.586492 5.067182 5.676226 3.228799 39 H 4.616530 7.203194 3.373873 7.385914 4.194219 40 H 4.578109 8.525142 2.162744 10.011699 5.861710 41 H 5.571280 9.383274 2.144650 9.808315 5.259971 42 H 1.081430 6.864852 4.812507 8.363091 3.148420 43 H 7.538601 1.080720 9.795566 2.938457 8.438863 44 H 3.131763 8.506039 5.763155 8.845669 1.080982 45 H 8.995366 2.704017 11.293951 2.164095 9.481793 46 H 7.842739 4.050068 8.921743 2.147703 7.664525 47 H 10.904310 5.050966 13.173186 3.409812 11.038596 48 H 9.993002 5.899746 11.223323 3.410220 9.538134 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413547 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451338 2.451124 1.423643 32 H 6.801960 6.137738 8.069464 7.516036 8.390644 33 H 5.742491 5.216771 6.887412 6.454269 7.205146 34 H 6.971798 6.616499 8.235076 7.935996 8.671254 35 H 6.239840 4.593134 7.167710 5.783744 6.980460 36 H 7.689992 6.282768 8.736607 7.521581 8.670984 37 H 6.526377 5.378703 7.589458 6.623789 7.639702 38 H 6.927719 5.482800 7.829153 6.578798 7.684044 39 H 8.744240 7.052942 9.651369 8.142728 9.391214 40 H 11.158585 10.308346 12.406365 11.644500 12.638336 41 H 11.167026 9.506367 12.115257 10.596474 11.863348 42 H 9.269395 8.850715 10.468102 10.098355 10.855385 43 H 2.894855 4.318149 4.228102 5.310785 5.281852 44 H 9.870501 8.750470 10.700522 9.672259 10.616370 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409796 2.159240 48 H 3.873439 2.147828 3.409827 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786167 0.000000 33 H 8.530977 3.315228 0.000000 34 H 10.047077 2.567207 1.776822 0.000000 35 H 8.214200 3.060513 4.280251 4.712562 0.000000 36 H 9.940678 2.497783 4.738660 4.516090 1.773323 37 H 8.930793 2.487942 4.910568 4.842842 1.770695 38 H 8.870521 4.030634 2.557358 3.492485 3.461172 39 H 10.549665 4.305679 4.500239 4.653849 3.453442 40 H 13.997656 4.536002 6.138884 4.709521 6.446190 41 H 13.014114 5.804627 6.568207 6.207186 5.488188 42 H 12.172455 4.674200 3.657374 2.545496 6.692568 43 H 6.609614 5.157801 4.583578 5.180775 5.961902 44 H 11.671844 6.869492 4.780986 5.186961 7.117245 45 H 4.580365 6.830518 5.824393 6.882675 6.739034 46 H 4.594839 5.572523 4.840382 6.201814 3.669534 47 H 2.673761 8.947238 7.716833 9.024036 8.208553 48 H 2.673193 8.047494 7.021801 8.535913 5.966349 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964363 4.802806 0.000000 39 H 3.107987 4.641812 2.385882 0.000000 40 H 4.956462 6.190348 5.998996 4.952997 0.000000 41 H 4.475317 6.242073 4.722696 2.500231 4.299877 42 H 6.160984 6.978188 4.551806 5.273530 4.177865 43 H 6.856570 5.697673 6.559355 8.254832 9.363567 44 H 7.137232 8.291125 3.750952 4.562962 6.646455 45 H 8.032314 6.815367 7.360433 9.209350 11.165683 46 H 5.408035 4.678806 4.694878 6.081989 9.576655 47 H 9.741970 8.543622 8.813215 10.689344 13.294465 48 H 7.738168 6.975501 6.762333 8.164591 12.010667 41 42 43 44 45 41 H 0.000000 42 H 6.039898 0.000000 43 H 10.422508 7.513074 0.000000 44 H 5.471063 4.164745 9.284380 0.000000 45 H 11.575489 9.169048 2.216949 10.164446 0.000000 46 H 8.516731 8.377317 4.798564 8.118699 4.297204 47 H 13.151467 11.225575 4.672040 11.553844 2.455237 48 H 10.573351 10.608232 6.336070 9.815621 4.958976 46 47 48 46 H 0.000000 47 H 4.958228 0.000000 48 H 2.479996 4.304836 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935932 0.0606233 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3327702587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2048. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1529 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1629 1465. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 2 cycles NFock= 2 Conv=0.41D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000578 -0.000004360 -0.000002040 2 9 -0.000000345 -0.000003169 -0.000002365 3 9 0.000000345 0.000002185 -0.000003097 4 8 0.000000254 0.000002052 0.000000731 5 7 -0.000000179 -0.000001537 0.000002838 6 7 0.000000084 -0.000000234 -0.000001086 7 7 -0.000000266 0.000000317 0.000004580 8 7 -0.000000483 -0.000001588 0.000005104 9 7 0.000000403 0.000003375 0.000003230 10 6 -0.000000030 0.000000074 -0.000000438 11 6 -0.000000040 -0.000000503 -0.000002586 12 6 -0.000000314 -0.000001977 0.000001298 13 6 0.000000066 0.000000641 -0.000001204 14 6 0.000000322 0.000001582 -0.000004110 15 6 -0.000000089 -0.000001517 -0.000001981 16 6 0.000000016 -0.000000944 -0.000002168 17 6 0.000000434 0.000002823 -0.000000813 18 6 -0.000000241 -0.000001645 -0.000000809 19 6 -0.000000015 -0.000000538 -0.000002715 20 6 0.000000558 0.000003409 -0.000001533 21 6 -0.000000502 -0.000002816 0.000003639 22 6 -0.000000431 -0.000003974 -0.000001171 23 6 0.000000301 0.000001710 -0.000002513 24 6 -0.000000109 -0.000000619 0.000000094 25 6 0.000000129 -0.000000015 0.000005531 26 6 -0.000000412 -0.000001948 0.000000604 27 6 0.000000250 0.000001739 0.000000570 28 6 -0.000000143 -0.000000924 0.000001565 29 6 0.000000195 0.000002749 0.000001218 30 6 0.000000116 0.000001457 0.000001711 31 6 0.000000293 0.000002485 0.000002535 32 1 -0.000000143 -0.000001825 -0.000003491 33 1 -0.000000341 -0.000002075 0.000002072 34 1 -0.000000492 -0.000003574 0.000000440 35 1 0.000000482 0.000002912 -0.000003165 36 1 0.000000453 0.000002274 -0.000004586 37 1 0.000000321 0.000001137 -0.000005643 38 1 0.000000245 0.000002032 0.000002230 39 1 0.000000527 0.000004116 -0.000000136 40 1 -0.000000162 -0.000001843 -0.000003486 41 1 0.000000713 0.000005102 -0.000001314 42 1 -0.000000669 -0.000004236 0.000002566 43 1 -0.000000703 -0.000005363 -0.000000895 44 1 -0.000000050 0.000001370 0.000006976 45 1 -0.000000498 -0.000003772 0.000000403 46 1 0.000000411 0.000002786 0.000000090 47 1 -0.000000287 -0.000001957 0.000001815 48 1 0.000000607 0.000004625 0.000001506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006976 RMS 0.000002181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000032 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 Trust test= 0.00D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00117 0.00216 0.00290 0.00492 0.00545 Eigenvalues --- 0.00586 0.00987 0.01330 0.01475 0.01507 Eigenvalues --- 0.01561 0.01804 0.01898 0.02031 0.02043 Eigenvalues --- 0.02115 0.02122 0.02131 0.02149 0.02171 Eigenvalues --- 0.02173 0.02198 0.02207 0.02212 0.02230 Eigenvalues --- 0.02240 0.02257 0.02266 0.02275 0.02428 Eigenvalues --- 0.02468 0.02508 0.02933 0.03214 0.03950 Eigenvalues --- 0.04754 0.04986 0.05159 0.05481 0.05634 Eigenvalues --- 0.05666 0.05820 0.05897 0.06142 0.06981 Eigenvalues --- 0.08037 0.08132 0.08429 0.09344 0.12566 Eigenvalues --- 0.14551 0.15651 0.15860 0.15994 0.15999 Eigenvalues --- 0.16002 0.16005 0.16006 0.16014 0.16017 Eigenvalues --- 0.16037 0.16059 0.16141 0.16356 0.17048 Eigenvalues --- 0.17899 0.19464 0.19833 0.21087 0.21923 Eigenvalues --- 0.22576 0.22812 0.23392 0.23879 0.24042 Eigenvalues --- 0.24169 0.24320 0.24682 0.24951 0.24969 Eigenvalues --- 0.24987 0.25448 0.25734 0.26041 0.26947 Eigenvalues --- 0.27734 0.27946 0.29560 0.30348 0.32110 Eigenvalues --- 0.32500 0.33123 0.34049 0.34220 0.34384 Eigenvalues --- 0.34513 0.34556 0.34567 0.34894 0.35305 Eigenvalues --- 0.35358 0.35388 0.35449 0.35546 0.35643 Eigenvalues --- 0.35689 0.35802 0.35925 0.36163 0.36607 Eigenvalues --- 0.37505 0.41448 0.41762 0.42143 0.42415 Eigenvalues --- 0.43409 0.43901 0.45107 0.45282 0.45703 Eigenvalues --- 0.46697 0.46884 0.47129 0.47332 0.47379 Eigenvalues --- 0.47919 0.48640 0.49289 0.50082 0.51072 Eigenvalues --- 0.52198 0.53267 0.54534 0.55493 0.59182 Eigenvalues --- 0.61811 0.63369 1.22344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.38545629D-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= 1.16828890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 0.00000 0.00000 0.00000 0.00000 3.31893 R2 3.23295 0.00000 0.00000 0.00000 0.00000 3.23295 R3 2.56534 0.00000 0.00000 0.00000 0.00000 2.56534 R4 2.53921 0.00000 0.00000 0.00000 0.00000 2.53921 R5 2.66762 -0.00000 0.00000 -0.00000 -0.00000 2.66762 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57190 -0.00000 0.00000 -0.00000 -0.00000 2.57190 R8 2.73746 -0.00000 0.00000 0.00000 0.00000 2.73746 R9 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R10 2.45839 0.00000 0.00000 -0.00000 -0.00000 2.45839 R11 2.60363 -0.00000 0.00000 -0.00000 -0.00000 2.60363 R12 2.50957 -0.00000 0.00000 -0.00000 -0.00000 2.50957 R13 2.50371 0.00000 0.00000 0.00000 0.00000 2.50371 R14 2.56149 0.00000 0.00000 0.00000 0.00000 2.56150 R15 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 R16 2.94492 -0.00000 0.00000 0.00000 0.00000 2.94492 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R19 2.88153 0.00000 0.00000 0.00000 0.00000 2.88153 R20 2.83703 0.00000 0.00000 0.00000 0.00000 2.83703 R21 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 R22 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R23 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R24 2.63619 -0.00000 0.00000 -0.00000 -0.00000 2.63619 R25 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63918 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 R29 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R30 2.62872 -0.00000 0.00000 -0.00000 -0.00000 2.62872 R31 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R32 2.60154 -0.00000 0.00000 -0.00000 -0.00000 2.60154 R33 2.76649 -0.00000 0.00000 -0.00000 -0.00000 2.76649 R34 2.62186 0.00000 0.00000 0.00000 0.00000 2.62186 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R39 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R41 2.65299 -0.00000 0.00000 -0.00000 -0.00000 2.65299 R42 2.04276 0.00000 0.00000 0.00000 0.00000 2.04276 R43 2.61432 0.00000 0.00000 0.00000 0.00000 2.61432 R44 2.05150 -0.00000 0.00000 -0.00000 -0.00000 2.05150 R45 2.61660 -0.00000 0.00000 -0.00000 -0.00000 2.61660 R46 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R47 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R48 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R49 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R50 2.05026 0.00000 0.00000 -0.00000 -0.00000 2.05026 R51 2.69029 0.00000 0.00000 0.00000 0.00000 2.69029 A1 1.55751 -0.00000 0.00000 -0.00000 -0.00000 1.55751 A2 1.86488 0.00000 0.00000 0.00000 0.00000 1.86488 A3 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A4 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95131 0.00000 0.00000 0.00000 0.00000 1.95131 A7 1.77993 0.00000 0.00000 0.00000 0.00000 1.77993 A8 1.78517 -0.00000 0.00000 0.00000 0.00000 1.78517 A9 1.86447 0.00000 0.00000 -0.00000 -0.00000 1.86447 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93328 0.00000 0.00000 0.00000 0.00000 1.93329 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.91470 -0.00000 0.00000 0.00000 0.00000 1.91470 A14 1.92904 0.00000 0.00000 -0.00000 -0.00000 1.92904 A15 1.93779 0.00000 0.00000 0.00000 0.00000 1.93779 A16 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A19 1.90738 -0.00000 0.00000 0.00000 0.00000 1.90738 A20 1.87874 0.00000 0.00000 -0.00000 -0.00000 1.87874 A21 1.93277 -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 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.882325D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758132 -1.461497 2.590177 2 9 0 -3.559832 -1.035965 1.723936 3 9 0 -6.950505 -0.992190 -1.512420 4 8 0 -0.808637 0.392202 -1.201002 5 7 0 -2.250441 1.997198 0.861965 6 7 0 1.599331 -1.025359 0.197305 7 7 0 -2.027247 2.788612 -0.222540 8 7 0 -3.931178 3.411748 0.844132 9 7 0 8.790209 0.597598 -1.731553 10 6 0 -1.522901 -0.147843 -0.109712 11 6 0 -0.843113 -1.503829 0.247717 12 6 0 -1.422201 0.829618 1.083828 13 6 0 -2.986266 -0.387590 -0.484561 14 6 0 -0.759059 -2.412506 -0.973913 15 6 0 0.515600 -1.312841 0.857064 16 6 0 -3.939059 -0.818672 0.438699 17 6 0 -3.441162 -0.169997 -1.786945 18 6 0 2.687845 -0.897229 1.032168 19 6 0 -5.272380 -1.028820 0.128399 20 6 0 -4.768619 -0.368607 -2.152258 21 6 0 -3.391855 2.374412 1.467381 22 6 0 2.414657 -1.097106 2.366581 23 6 0 -5.662827 -0.795948 -1.182435 24 6 0 3.995919 -0.576528 0.458339 25 6 0 -3.064382 3.616824 -0.177606 26 6 0 5.137624 -0.435937 1.264012 27 6 0 4.126784 -0.403084 -0.928650 28 6 0 6.368422 -0.134542 0.708856 29 6 0 5.353372 -0.101608 -1.495956 30 6 0 6.487468 0.035253 -0.680496 31 6 0 7.751765 0.344271 -1.257399 32 1 0 -1.483462 -1.972235 1.003893 33 1 0 -0.381310 1.148960 1.188646 34 1 0 -1.746029 0.371077 2.019030 35 1 0 -0.116231 -1.966647 -1.734242 36 1 0 -1.750221 -2.572450 -1.405982 37 1 0 -0.344099 -3.384456 -0.698264 38 1 0 -1.063846 1.329652 -1.269315 39 1 0 -2.719606 0.159470 -2.526922 40 1 0 -5.976161 -1.358942 0.882104 41 1 0 -5.110174 -0.197532 -3.166369 42 1 0 -3.773561 1.874725 2.347213 43 1 0 3.088281 -1.060491 3.210883 44 1 0 -3.186866 4.401174 -0.911306 45 1 0 5.065361 -0.563486 2.339676 46 1 0 3.246591 -0.509193 -1.553277 47 1 0 7.243619 -0.028660 1.341006 48 1 0 5.443847 0.029812 -2.569111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424507 0.000000 3 F 8.744977 4.687492 0.000000 4 O 4.501555 4.261924 6.303655 0.000000 5 N 4.899060 3.414319 6.055142 2.985070 0.000000 6 N 2.573649 5.380305 8.719172 3.124589 4.939471 7 N 5.808023 4.556860 6.340088 2.860975 1.360993 8 N 6.984756 4.549078 5.836467 4.801093 2.196850 9 N 9.350480 12.927971 15.822311 9.615691 11.427211 10 C 3.770702 2.880992 5.669162 1.411643 2.464685 11 C 2.837763 3.127088 6.376527 2.386400 3.822965 12 C 3.503162 2.908540 6.373510 2.405876 1.448601 13 C 4.962640 2.372094 4.139714 2.421452 2.835803 14 C 3.988612 4.125238 6.375053 2.814323 5.004014 15 C 1.756303 4.175796 7.839643 2.982685 4.313625 16 C 5.206311 1.357521 3.592462 3.735555 3.310545 17 C 6.201713 3.618048 3.614810 2.754920 3.623710 18 C 2.543538 6.287389 9.969039 4.344545 5.726547 19 C 6.527988 2.340643 2.347282 4.869457 4.339011 20 C 7.364107 4.114780 2.357727 4.143087 4.585171 21 C 5.761705 3.424136 5.733865 4.209802 1.345974 22 C 1.710804 6.009263 10.137254 5.033419 5.796699 23 C 7.476916 3.595440 1.343694 4.997520 4.860619 24 C 3.976326 7.674776 11.130178 5.174515 6.767864 25 C 6.932646 5.050721 6.174681 4.066192 2.089593 26 C 4.689397 8.730253 12.415348 6.490003 7.788793 27 C 4.984997 8.156030 11.108293 5.006500 7.045328 28 C 6.064283 10.020637 13.530094 7.445481 8.879896 29 C 6.297778 9.522916 12.336077 6.188796 8.233028 30 C 6.764825 10.386387 13.502846 7.323352 9.087324 31 C 8.183859 11.779034 14.765091 8.560723 10.357027 32 H 2.793187 2.388802 6.097613 3.302653 4.045343 33 H 3.174445 3.894025 7.418531 2.542775 2.078431 34 H 3.155210 2.314461 6.435542 3.353766 2.058519 35 H 4.440753 4.968255 6.906959 2.515540 5.196846 36 H 4.847199 3.928341 5.436130 3.117331 5.125962 37 H 3.965669 4.660837 7.073217 3.838188 5.918670 38 H 5.099587 4.559127 6.332678 0.973966 2.529027 39 H 6.395850 4.494979 4.500671 2.337527 3.883544 40 H 6.948289 2.579077 2.611053 5.840302 5.014486 41 H 8.316997 5.198232 2.598817 4.765886 5.405774 42 H 5.632552 2.984337 5.762719 4.855767 2.130929 43 H 2.444519 6.812416 11.094660 6.063086 6.585501 44 H 7.886336 6.053601 6.604142 4.670305 3.130572 45 H 4.406972 8.660042 12.625509 6.924853 7.890608 46 H 4.926208 7.572648 10.208610 4.169111 6.506362 47 H 6.758328 10.857064 14.510120 8.454452 9.719606 48 H 7.127285 10.031569 12.481228 6.410664 8.651298 6 7 8 9 10 6 N 0.000000 7 N 5.279651 0.000000 8 N 7.119891 2.269591 0.000000 9 N 7.619921 11.139794 13.281087 0.000000 10 C 3.257703 2.981587 4.402307 10.466436 0.000000 11 C 2.489379 4.477539 5.835645 10.056560 1.558385 12 C 3.654658 2.431117 3.608298 10.595920 1.545997 13 C 4.679679 3.328156 4.134399 11.883221 1.529518 14 C 2.976228 5.405968 6.876741 10.041079 2.541456 15 C 1.300923 4.945051 6.488123 8.878055 2.539166 16 C 5.547500 4.135790 4.249811 12.990383 2.566823 17 C 5.484111 3.633164 4.471194 12.255558 2.548201 18 C 1.377779 6.114884 7.900260 6.863782 4.426720 19 C 6.872058 5.022632 4.693585 14.277992 3.858939 20 C 6.819278 4.605101 4.895993 13.599718 3.841278 21 C 6.171181 2.211233 1.324906 12.719784 3.513115 22 C 2.318548 6.444599 7.932039 7.766234 4.747367 23 C 7.395625 5.194989 4.980993 14.530442 4.325479 24 C 2.452187 6.932985 8.882232 5.399946 5.564515 25 C 6.590952 1.328008 1.355485 12.331334 4.068599 26 C 3.742299 7.996432 9.860231 4.835595 6.806814 27 C 2.836022 6.968329 9.089910 4.836687 5.714434 28 C 4.878469 8.938656 10.893862 3.515207 7.933675 29 C 4.220577 8.027982 10.199145 3.515145 7.014766 30 C 5.078318 8.960528 11.057730 2.592985 8.032766 31 C 6.468732 10.132858 12.260384 1.169342 9.358355 32 H 3.324270 4.946262 5.916428 10.937779 2.137774 33 H 3.103766 2.718273 4.223797 9.640971 2.161171 34 H 4.057111 3.308805 3.924404 11.186173 2.202409 35 H 2.749555 5.343193 7.080182 9.268227 2.815292 36 H 4.022874 5.497113 6.755014 11.011624 2.758751 37 H 3.185012 6.416079 7.838017 10.017985 3.494515 38 H 3.845720 2.037754 4.125940 9.892015 1.933495 39 H 5.241989 3.563976 4.838308 11.545579 2.714673 40 H 7.613692 5.832355 5.190653 15.122993 4.720379 41 H 7.550964 5.204577 5.522776 13.996841 4.713189 42 H 6.473065 3.238585 2.155582 13.270859 3.897786 43 H 3.361526 7.264476 8.653048 7.725860 5.755195 44 H 7.320107 2.102254 2.148145 12.593264 4.909673 45 H 4.100786 8.252672 9.948711 5.638928 7.041126 46 H 2.458542 6.360797 8.523011 5.655835 4.996249 47 H 5.844608 9.814817 11.702964 3.496392 8.886544 48 H 4.852499 8.302687 10.534648 3.496001 7.390249 11 12 13 14 15 11 C 0.000000 12 C 2.545466 0.000000 13 C 2.524940 2.527396 0.000000 14 C 1.524841 3.896848 3.049624 0.000000 15 C 1.501294 2.897693 3.862527 2.487268 0.000000 16 C 3.176601 3.076950 1.395011 3.827294 4.501468 17 C 3.559328 3.649215 1.396597 3.589366 4.894165 18 C 3.667560 4.458380 5.895399 4.266330 2.218568 19 C 4.456263 4.380697 2.452186 4.847654 5.840577 20 C 4.739009 4.806922 2.440975 4.652160 6.153907 21 C 4.798376 2.532397 3.406352 5.983821 5.407081 22 C 3.907438 4.480983 6.148365 4.791832 2.435487 23 C 5.077014 5.075561 2.796027 5.167561 6.526845 24 C 4.931579 5.632451 7.048096 5.294523 3.579630 25 C 5.597859 3.472246 4.016921 6.503956 6.179677 26 C 6.159746 6.683219 8.310080 6.609539 4.722041 27 C 5.224496 6.029997 7.126916 5.283114 4.130022 28 C 7.354851 7.859009 9.433899 7.669538 5.972091 29 C 6.588098 7.309642 8.405609 6.555500 5.514329 30 C 7.547699 8.142894 9.485189 7.654395 6.312262 31 C 8.919237 9.480431 10.790654 8.950660 7.718747 32 H 1.096018 2.803663 2.642918 2.151817 2.110121 33 H 2.852349 1.093810 3.456356 4.183706 2.640996 34 H 2.732778 1.090746 2.895121 4.204777 3.049706 35 H 2.161185 4.179255 3.506027 1.090926 2.746187 36 H 2.167837 4.228571 2.674030 1.093008 3.441212 37 H 2.163482 4.700699 4.000990 1.092182 2.729417 38 H 3.221602 2.432228 2.694523 3.766153 3.741511 39 H 3.739841 3.894851 2.131108 3.587568 4.907710 40 H 5.174130 5.056583 3.427940 5.636750 6.491973 41 H 5.618736 5.720170 3.426252 5.352118 7.005802 42 H 4.940651 2.866581 3.709022 6.204632 5.547794 43 H 4.942950 5.333041 7.142074 5.843157 3.496116 44 H 6.457984 4.455402 4.811923 7.233561 7.034582 45 H 6.338028 6.753248 8.534398 6.951447 4.843552 46 H 4.578052 5.526695 6.324985 4.472526 3.730135 47 H 8.292565 8.712016 10.397695 8.665127 6.866553 48 H 7.057793 7.818329 8.694042 6.854606 6.150529 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653888 6.785352 0.000000 19 C 1.384989 2.785584 8.012447 0.000000 20 C 2.757497 1.391057 8.125199 2.427149 0.000000 21 C 3.399030 4.131233 6.917789 4.112327 4.745674 22 C 6.645597 7.238918 1.376678 8.006538 8.517633 23 C 2.366426 2.386010 8.639934 1.387431 1.386646 24 C 7.938695 7.779251 1.463962 9.285192 9.147435 25 C 4.562731 4.131822 7.411366 5.152757 4.763122 26 C 9.122160 9.109042 2.503589 10.488533 10.478983 27 C 8.191470 7.620027 2.481840 9.479092 8.979232 28 C 10.333691 10.122165 3.772647 11.689522 11.501062 29 C 9.518736 8.799613 3.758916 10.789108 10.146759 30 C 10.521133 9.992200 4.270816 11.835564 11.359079 31 C 11.870322 11.217242 5.694447 13.169441 12.572549 32 H 2.771301 3.856090 4.307696 4.001553 4.829614 33 H 4.134195 4.467268 3.692031 5.457968 5.719539 34 H 2.953358 4.201390 4.716114 4.239027 5.204116 35 H 4.544616 3.779669 4.081608 5.561908 4.936920 36 H 3.357022 2.962464 5.333608 4.140377 3.811112 37 H 4.560665 4.594538 4.286418 5.524522 5.548497 38 H 3.974853 2.858063 4.932647 5.022724 4.170014 39 H 3.352422 1.084785 6.559288 3.870325 2.148881 40 H 2.153668 3.868285 8.677598 1.082755 3.412664 41 H 3.841073 2.165449 8.884052 3.401889 1.083673 42 H 3.305178 4.624136 7.152821 3.949704 5.125223 43 H 7.558239 8.270725 2.221217 8.910856 9.537969 44 H 5.443813 4.661224 8.146312 5.908908 5.176168 45 H 9.206433 9.462810 2.733778 10.581832 10.813076 46 H 7.463063 6.700425 2.673442 8.698903 8.038789 47 H 11.246802 11.134119 4.648103 12.614316 12.514484 48 H 9.889680 8.921609 4.628624 11.101116 10.228732 21 22 23 24 25 21 C 0.000000 22 C 6.824630 0.000000 23 C 4.714873 8.827908 0.000000 24 C 8.019065 2.532347 9.799574 0.000000 25 C 2.087297 7.662499 5.218636 8.236290 0.000000 26 C 8.982841 3.011205 11.079913 1.404410 9.261536 27 C 8.365727 3.777776 9.800778 1.403904 8.272642 28 C 10.106097 4.393955 12.196942 2.426290 10.190012 29 C 9.559866 4.954418 11.042511 2.426416 9.296417 30 C 10.377189 5.211018 12.189032 2.806962 10.213637 31 C 11.650158 6.610259 13.463173 4.230604 11.351855 32 H 4.769709 4.221149 4.861150 5.680602 5.927296 33 H 3.262331 3.774888 6.107300 4.761385 3.893054 34 H 2.650738 4.425794 5.191593 6.025252 4.134990 35 H 6.310697 4.896759 5.695591 4.863087 6.503066 36 H 5.951690 5.809912 4.302839 6.362194 6.445389 37 H 6.866105 4.715504 5.934953 5.296975 7.529207 38 H 3.741745 5.586490 5.067184 5.676224 3.228797 39 H 4.616529 7.203194 3.373873 7.385915 4.194217 40 H 4.578113 8.525142 2.162744 10.011699 5.861714 41 H 5.571280 9.383275 2.144650 9.808316 5.259970 42 H 1.081430 6.864852 4.812508 8.363092 3.148421 43 H 7.538601 1.080720 9.795566 2.938456 8.438862 44 H 3.131763 8.506038 5.763157 8.845667 1.080982 45 H 8.995368 2.704017 11.293951 2.164095 9.481795 46 H 7.842736 4.050068 8.921742 2.147703 7.664520 47 H 10.904312 5.050966 13.173186 3.409812 11.038597 48 H 9.993000 5.899745 11.223323 3.410220 9.538130 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413547 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451339 2.451124 1.423643 32 H 6.801960 6.137737 8.069463 7.516035 8.390643 33 H 5.742492 5.216771 6.887413 6.454269 7.205147 34 H 6.971800 6.616500 8.235078 7.935997 8.671256 35 H 6.239840 4.593135 7.167709 5.783745 6.980460 36 H 7.689992 6.282769 8.736606 7.521581 8.670984 37 H 6.526376 5.378704 7.589457 6.623789 7.639701 38 H 6.927718 5.482797 7.829152 6.578796 7.684043 39 H 8.744241 7.052943 9.651370 8.142728 9.391215 40 H 11.158585 10.308346 12.406365 11.644499 12.638336 41 H 11.167026 9.506368 12.115258 10.596474 11.863349 42 H 9.269397 8.850715 10.468103 10.098354 10.855386 43 H 2.894855 4.318148 4.228102 5.310784 5.281852 44 H 9.870501 8.750467 10.700521 9.672255 10.616368 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409796 2.159240 48 H 3.873439 2.147828 3.409827 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786167 0.000000 33 H 8.530978 3.315227 0.000000 34 H 10.047079 2.567207 1.776822 0.000000 35 H 8.214200 3.060513 4.280251 4.712562 0.000000 36 H 9.940678 2.497783 4.738660 4.516090 1.773323 37 H 8.930793 2.487942 4.910568 4.842842 1.770695 38 H 8.870520 4.030634 2.557357 3.492485 3.461173 39 H 10.549666 4.305679 4.500240 4.653848 3.453444 40 H 13.997656 4.536001 6.138884 4.709520 6.446189 41 H 13.014115 5.804627 6.568207 6.207185 5.488189 42 H 12.172456 4.674202 3.657373 2.545496 6.692569 43 H 6.609614 5.157801 4.583577 5.180777 5.961902 44 H 11.671842 6.869492 4.780986 5.186961 7.117244 45 H 4.580365 6.830518 5.824395 6.882678 6.739033 46 H 4.594839 5.572523 4.840380 6.201814 3.669535 47 H 2.673761 8.947238 7.716835 9.024038 8.208552 48 H 2.673193 8.047494 7.021801 8.535913 5.966349 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964364 4.802807 0.000000 39 H 3.107989 4.641814 2.385884 0.000000 40 H 4.956461 6.190347 5.998998 4.952997 0.000000 41 H 4.475319 6.242075 4.722698 2.500231 4.299877 42 H 6.160985 6.978189 4.551806 5.273529 4.177869 43 H 6.856570 5.697672 6.559353 8.254832 9.363567 44 H 7.137232 8.291125 3.750951 4.562960 6.646459 45 H 8.032313 6.815366 7.360432 9.209351 11.165683 46 H 5.408036 4.678808 4.694874 6.081989 9.576654 47 H 9.741969 8.543621 8.813215 10.689345 13.294465 48 H 7.738168 6.975501 6.762331 8.164592 12.010666 41 42 43 44 45 41 H 0.000000 42 H 6.039898 0.000000 43 H 10.422509 7.513075 0.000000 44 H 5.471062 4.164745 9.284379 0.000000 45 H 11.575490 9.169050 2.216949 10.164447 0.000000 46 H 8.516731 8.377316 4.798564 8.118694 4.297204 47 H 13.151469 11.225577 4.672039 11.553845 2.455237 48 H 10.573351 10.608231 6.336070 9.815616 4.958976 46 47 48 46 H 0.000000 47 H 4.958228 0.000000 48 H 2.479996 4.304836 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935932 0.0606233 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3327641832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1629 1465. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000546 -0.000004479 -0.000002094 2 9 -0.000000366 -0.000003144 -0.000002388 3 9 0.000000386 0.000002194 -0.000003091 4 8 0.000000197 0.000001957 0.000000658 5 7 -0.000000278 -0.000001566 0.000003005 6 7 0.000000032 -0.000000343 -0.000001128 7 7 -0.000000149 0.000000153 0.000004611 8 7 -0.000000470 -0.000001628 0.000005144 9 7 0.000000343 0.000003346 0.000003236 10 6 0.000000057 0.000000073 -0.000000377 11 6 -0.000000030 -0.000000487 -0.000002564 12 6 -0.000000330 -0.000001909 0.000001312 13 6 0.000000131 0.000000638 -0.000001178 14 6 0.000000344 0.000001583 -0.000004086 15 6 -0.000000122 -0.000001410 -0.000001960 16 6 -0.000000082 -0.000000987 -0.000002091 17 6 0.000000425 0.000002836 -0.000000861 18 6 -0.000000265 -0.000001665 -0.000000770 19 6 0.000000029 -0.000000517 -0.000002753 20 6 0.000000494 0.000003392 -0.000001533 21 6 -0.000000393 -0.000002750 0.000003428 22 6 -0.000000460 -0.000003904 -0.000001118 23 6 0.000000316 0.000001703 -0.000002470 24 6 -0.000000070 -0.000000615 0.000000165 25 6 -0.000000088 0.000000108 0.000005627 26 6 -0.000000299 -0.000001939 0.000000607 27 6 0.000000207 0.000001750 0.000000496 28 6 -0.000000173 -0.000000939 0.000001458 29 6 0.000000332 0.000002790 0.000001243 30 6 0.000000118 0.000001437 0.000001762 31 6 0.000000316 0.000002518 0.000002573 32 1 -0.000000136 -0.000001826 -0.000003503 33 1 -0.000000348 -0.000002102 0.000002068 34 1 -0.000000494 -0.000003552 0.000000424 35 1 0.000000491 0.000002918 -0.000003183 36 1 0.000000438 0.000002274 -0.000004589 37 1 0.000000318 0.000001138 -0.000005649 38 1 0.000000217 0.000002067 0.000002207 39 1 0.000000576 0.000004145 -0.000000167 40 1 -0.000000146 -0.000001836 -0.000003499 41 1 0.000000728 0.000005104 -0.000001315 42 1 -0.000000644 -0.000004214 0.000002504 43 1 -0.000000708 -0.000005352 -0.000000895 44 1 -0.000000039 0.000001373 0.000006968 45 1 -0.000000511 -0.000003762 0.000000396 46 1 0.000000373 0.000002769 0.000000069 47 1 -0.000000312 -0.000001952 0.000001809 48 1 0.000000592 0.000004613 0.000001490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006968 RMS 0.000002180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000017 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 34 Trust test= 0.00D+00 RLast= 6.91D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00117 0.00215 0.00291 0.00492 0.00543 Eigenvalues --- 0.00586 0.00987 0.01332 0.01475 0.01507 Eigenvalues --- 0.01558 0.01804 0.01899 0.02031 0.02043 Eigenvalues --- 0.02114 0.02121 0.02131 0.02149 0.02171 Eigenvalues --- 0.02173 0.02198 0.02207 0.02212 0.02230 Eigenvalues --- 0.02240 0.02257 0.02266 0.02276 0.02426 Eigenvalues --- 0.02468 0.02510 0.02932 0.03243 0.03952 Eigenvalues --- 0.04771 0.05001 0.05179 0.05483 0.05634 Eigenvalues --- 0.05667 0.05835 0.05900 0.06147 0.06989 Eigenvalues --- 0.08053 0.08139 0.08434 0.09346 0.12576 Eigenvalues --- 0.14541 0.15650 0.15845 0.15992 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16013 0.16018 Eigenvalues --- 0.16037 0.16059 0.16147 0.16359 0.17059 Eigenvalues --- 0.17877 0.19467 0.19819 0.21094 0.21917 Eigenvalues --- 0.22586 0.22819 0.23389 0.23874 0.24048 Eigenvalues --- 0.24161 0.24318 0.24683 0.24952 0.24968 Eigenvalues --- 0.24993 0.25449 0.25743 0.26042 0.26932 Eigenvalues --- 0.27739 0.27933 0.29545 0.30317 0.32116 Eigenvalues --- 0.32406 0.33121 0.34053 0.34238 0.34383 Eigenvalues --- 0.34511 0.34555 0.34571 0.34893 0.35308 Eigenvalues --- 0.35358 0.35385 0.35448 0.35546 0.35640 Eigenvalues --- 0.35678 0.35807 0.35925 0.36145 0.36608 Eigenvalues --- 0.37523 0.41473 0.41745 0.42134 0.42399 Eigenvalues --- 0.43382 0.43919 0.45101 0.45283 0.45702 Eigenvalues --- 0.46700 0.46882 0.47134 0.47309 0.47378 Eigenvalues --- 0.47931 0.48654 0.49292 0.50280 0.51130 Eigenvalues --- 0.52194 0.53282 0.54504 0.55488 0.59123 Eigenvalues --- 0.61823 0.63375 1.22356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.89615223D-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= 1.16566580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 0.00000 0.00000 0.00000 0.00000 3.31893 R2 3.23295 0.00000 0.00000 0.00000 0.00000 3.23295 R3 2.56534 -0.00000 0.00000 -0.00000 -0.00000 2.56534 R4 2.53921 0.00000 0.00000 0.00000 0.00000 2.53921 R5 2.66762 -0.00000 0.00000 0.00000 0.00000 2.66762 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57190 -0.00000 0.00000 -0.00000 -0.00000 2.57190 R8 2.73746 -0.00000 0.00000 -0.00000 -0.00000 2.73746 R9 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R10 2.45839 -0.00000 0.00000 -0.00000 -0.00000 2.45839 R11 2.60363 -0.00000 0.00000 -0.00000 -0.00000 2.60363 R12 2.50957 0.00000 0.00000 0.00000 0.00000 2.50957 R13 2.50371 0.00000 0.00000 0.00000 0.00000 2.50371 R14 2.56150 0.00000 0.00000 0.00000 0.00000 2.56150 R15 2.20974 -0.00000 0.00000 -0.00000 -0.00000 2.20974 R16 2.94492 0.00000 0.00000 -0.00000 -0.00000 2.94492 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R19 2.88153 -0.00000 0.00000 -0.00000 -0.00000 2.88153 R20 2.83703 0.00000 0.00000 0.00000 0.00000 2.83703 R21 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 R22 2.06700 -0.00000 0.00000 -0.00000 -0.00000 2.06700 R23 2.06121 -0.00000 0.00000 -0.00000 -0.00000 2.06121 R24 2.63619 0.00000 0.00000 0.00000 0.00000 2.63619 R25 2.63918 -0.00000 0.00000 -0.00000 -0.00000 2.63918 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 R29 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R30 2.62872 -0.00000 0.00000 0.00000 0.00000 2.62872 R31 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R32 2.60154 0.00000 0.00000 0.00000 0.00000 2.60154 R33 2.76649 0.00000 0.00000 0.00000 0.00000 2.76649 R34 2.62186 0.00000 0.00000 0.00000 0.00000 2.62186 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-0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D104 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D105 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D106 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00229 D107 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D108 -3.13963 -0.00000 0.00000 0.00000 0.00000 -3.13963 D109 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D110 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D111 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D112 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D113 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D114 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D115 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D116 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D117 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D121 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D122 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 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 YES Predicted change in Energy=-3.529132D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758132 -1.461498 2.590176 2 9 0 -3.559833 -1.035964 1.723936 3 9 0 -6.950505 -0.992188 -1.512421 4 8 0 -0.808638 0.392203 -1.201001 5 7 0 -2.250441 1.997197 0.861967 6 7 0 1.599332 -1.025360 0.197304 7 7 0 -2.027248 2.788612 -0.222537 8 7 0 -3.931179 3.411747 0.844136 9 7 0 8.790209 0.597597 -1.731553 10 6 0 -1.522901 -0.147843 -0.109712 11 6 0 -0.843113 -1.503828 0.247716 12 6 0 -1.422201 0.829618 1.083828 13 6 0 -2.986266 -0.387589 -0.484561 14 6 0 -0.759059 -2.412505 -0.973915 15 6 0 0.515600 -1.312841 0.857064 16 6 0 -3.939059 -0.818671 0.438699 17 6 0 -3.441162 -0.169996 -1.786945 18 6 0 2.687845 -0.897229 1.032167 19 6 0 -5.272380 -1.028819 0.128398 20 6 0 -4.768618 -0.368606 -2.152259 21 6 0 -3.391855 2.374410 1.467384 22 6 0 2.414657 -1.097106 2.366581 23 6 0 -5.662827 -0.795947 -1.182436 24 6 0 3.995919 -0.576528 0.458338 25 6 0 -3.064384 3.616825 -0.177602 26 6 0 5.137623 -0.435930 1.264013 27 6 0 4.126786 -0.403091 -0.928651 28 6 0 6.368420 -0.134535 0.708857 29 6 0 5.353374 -0.101616 -1.495957 30 6 0 6.487468 0.035252 -0.680496 31 6 0 7.751766 0.344270 -1.257399 32 1 0 -1.483462 -1.972236 1.003892 33 1 0 -0.381310 1.148960 1.188646 34 1 0 -1.746028 0.371076 2.019030 35 1 0 -0.116231 -1.966645 -1.734243 36 1 0 -1.750221 -2.572448 -1.405984 37 1 0 -0.344099 -3.384455 -0.698266 38 1 0 -1.063847 1.329653 -1.269315 39 1 0 -2.719605 0.159471 -2.526922 40 1 0 -5.976161 -1.358940 0.882103 41 1 0 -5.110172 -0.197531 -3.166370 42 1 0 -3.773562 1.874722 2.347214 43 1 0 3.088281 -1.060492 3.210882 44 1 0 -3.186867 4.401175 -0.911301 45 1 0 5.065358 -0.563473 2.339677 46 1 0 3.246594 -0.509206 -1.553279 47 1 0 7.243616 -0.028647 1.341007 48 1 0 5.443850 0.029799 -2.569113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424508 0.000000 3 F 8.744978 4.687492 0.000000 4 O 4.501555 4.261924 6.303654 0.000000 5 N 4.899061 3.414318 6.055142 2.985070 0.000000 6 N 2.573649 5.380306 8.719172 3.124589 4.939472 7 N 5.808023 4.556858 6.340088 2.860976 1.360993 8 N 6.984756 4.549075 5.836466 4.801094 2.196850 9 N 9.350481 12.927972 15.822311 9.615692 11.427213 10 C 3.770702 2.880992 5.669162 1.411643 2.464685 11 C 2.837763 3.127090 6.376527 2.386400 3.822965 12 C 3.503163 2.908539 6.373510 2.405876 1.448601 13 C 4.962640 2.372094 4.139714 2.421451 2.835803 14 C 3.988612 4.125239 6.375052 2.814323 5.004014 15 C 1.756303 4.175797 7.839643 2.982685 4.313625 16 C 5.206312 1.357521 3.592462 3.735555 3.310544 17 C 6.201712 3.618048 3.614810 2.754919 3.623711 18 C 2.543538 6.287390 9.969039 4.344545 5.726548 19 C 6.527989 2.340643 2.347282 4.869456 4.339011 20 C 7.364107 4.114780 2.357727 4.143086 4.585171 21 C 5.761706 3.424133 5.733865 4.209803 1.345974 22 C 1.710804 6.009264 10.137254 5.033419 5.796699 23 C 7.476916 3.595440 1.343694 4.997519 4.860619 24 C 3.976326 7.674777 11.130178 5.174515 6.767864 25 C 6.932646 5.050719 6.174681 4.066193 2.089593 26 C 4.689397 8.730252 12.415347 6.490001 7.788789 27 C 4.984998 8.156032 11.108294 5.006503 7.045334 28 C 6.064283 10.020637 13.530093 7.445480 8.879893 29 C 6.297778 9.522918 12.336078 6.188800 8.233033 30 C 6.764825 10.386388 13.502846 7.323353 9.087325 31 C 8.183859 11.779035 14.765091 8.560724 10.357028 32 H 2.793187 2.388804 6.097613 3.302653 4.045343 33 H 3.174446 3.894025 7.418531 2.542775 2.078431 34 H 3.155210 2.314461 6.435543 3.353767 2.058519 35 H 4.440753 4.968256 6.906958 2.515539 5.196846 36 H 4.847199 3.928343 5.436129 3.117331 5.125962 37 H 3.965669 4.660839 7.073216 3.838188 5.918670 38 H 5.099588 4.559127 6.332676 0.973966 2.529028 39 H 6.395849 4.494979 4.500671 2.337525 3.883545 40 H 6.948290 2.579077 2.611053 5.840302 5.014485 41 H 8.316996 5.198232 2.598817 4.765885 5.405774 42 H 5.632552 2.984334 5.762718 4.855767 2.130929 43 H 2.444519 6.812417 11.094660 6.063086 6.585501 44 H 7.886336 6.053599 6.604141 4.670306 3.130572 45 H 4.406972 8.660041 12.625507 6.924850 7.890601 46 H 4.926208 7.572652 10.208612 4.169117 6.506371 47 H 6.758328 10.857064 14.510118 8.454449 9.719601 48 H 7.127285 10.031572 12.481230 6.410669 8.651306 6 7 8 9 10 6 N 0.000000 7 N 5.279652 0.000000 8 N 7.119892 2.269591 0.000000 9 N 7.619921 11.139796 13.281090 0.000000 10 C 3.257704 2.981587 4.402307 10.466437 0.000000 11 C 2.489379 4.477540 5.835645 10.056560 1.558385 12 C 3.654659 2.431117 3.608298 10.595921 1.545997 13 C 4.679679 3.328157 4.134398 11.883221 1.529518 14 C 2.976228 5.405968 6.876741 10.041078 2.541456 15 C 1.300923 4.945051 6.488124 8.878055 2.539166 16 C 5.547500 4.135789 4.249809 12.990384 2.566823 17 C 5.484110 3.633165 4.471195 12.255558 2.548201 18 C 1.377779 6.114885 7.900261 6.863782 4.426720 19 C 6.872058 5.022631 4.693583 14.277993 3.858939 20 C 6.819278 4.605102 4.895993 13.599718 3.841277 21 C 6.171182 2.211233 1.324906 12.719786 3.513115 22 C 2.318548 6.444599 7.932039 7.766234 4.747366 23 C 7.395624 5.194989 4.980992 14.530442 4.325478 24 C 2.452187 6.932986 8.882233 5.399946 5.564515 25 C 6.590954 1.328008 1.355485 12.331337 4.068599 26 C 3.742299 7.996429 9.860228 4.835595 6.806812 27 C 2.836022 6.968336 9.089916 4.836687 5.714436 28 C 4.878469 8.938654 10.893860 3.515207 7.933674 29 C 4.220577 8.027988 10.199151 3.515145 7.014768 30 C 5.078318 8.960530 11.057732 2.592985 8.032766 31 C 6.468732 10.132860 12.260387 1.169342 9.358355 32 H 3.324270 4.946262 5.916427 10.937780 2.137774 33 H 3.103767 2.718273 4.223797 9.640972 2.161171 34 H 4.057111 3.308805 3.924404 11.186174 2.202409 35 H 2.749554 5.343193 7.080182 9.268227 2.815292 36 H 4.022874 5.497114 6.755014 11.011624 2.758751 37 H 3.185012 6.416079 7.838017 10.017984 3.494515 38 H 3.845722 2.037755 4.125940 9.892017 1.933495 39 H 5.241988 3.563977 4.838310 11.545579 2.714672 40 H 7.613693 5.832353 5.190650 15.122994 4.720379 41 H 7.550963 5.204578 5.522777 13.996840 4.713188 42 H 6.473065 3.238585 2.155582 13.270861 3.897785 43 H 3.361526 7.264475 8.653048 7.725860 5.755195 44 H 7.320108 2.102254 2.148145 12.593267 4.909673 45 H 4.100786 8.252665 9.948704 5.638929 7.041123 46 H 2.458542 6.360808 8.523021 5.655835 4.996254 47 H 5.844608 9.814812 11.702959 3.496392 8.886542 48 H 4.852499 8.302697 10.534658 3.496000 7.390253 11 12 13 14 15 11 C 0.000000 12 C 2.545466 0.000000 13 C 2.524940 2.527397 0.000000 14 C 1.524841 3.896848 3.049623 0.000000 15 C 1.501294 2.897694 3.862527 2.487267 0.000000 16 C 3.176601 3.076950 1.395011 3.827295 4.501469 17 C 3.559327 3.649215 1.396597 3.589365 4.894164 18 C 3.667560 4.458380 5.895399 4.266330 2.218568 19 C 4.456263 4.380697 2.452186 4.847654 5.840577 20 C 4.739008 4.806922 2.440975 4.652159 6.153906 21 C 4.798376 2.532397 3.406351 5.983821 5.407081 22 C 3.907438 4.480982 6.148364 4.791832 2.435487 23 C 5.077014 5.075561 2.796027 5.167561 6.526845 24 C 4.931579 5.632451 7.048096 5.294523 3.579630 25 C 5.597859 3.472246 4.016921 6.503957 6.179678 26 C 6.159746 6.683216 8.310079 6.609541 4.722041 27 C 5.224496 6.030001 7.126918 5.283112 4.130022 28 C 7.354851 7.859007 9.433898 7.669539 5.972091 29 C 6.588099 7.309645 8.405610 6.555499 5.514329 30 C 7.547699 8.142895 9.485189 7.654395 6.312262 31 C 8.919237 9.480432 10.790654 8.950660 7.718748 32 H 1.096018 2.803663 2.642918 2.151817 2.110121 33 H 2.852350 1.093810 3.456356 4.183706 2.640996 34 H 2.732778 1.090746 2.895121 4.204777 3.049706 35 H 2.161185 4.179255 3.506027 1.090926 2.746187 36 H 2.167837 4.228571 2.674030 1.093008 3.441212 37 H 2.163482 4.700700 4.000990 1.092182 2.729417 38 H 3.221602 2.432228 2.694522 3.766152 3.741512 39 H 3.739840 3.894852 2.131108 3.587566 4.907709 40 H 5.174130 5.056583 3.427940 5.636751 6.491974 41 H 5.618736 5.720171 3.426252 5.352117 7.005801 42 H 4.940650 2.866580 3.709021 6.204631 5.547794 43 H 4.942950 5.333041 7.142073 5.843157 3.496116 44 H 6.457985 4.455402 4.811924 7.233562 7.034583 45 H 6.338028 6.753243 8.534395 6.951449 4.843552 46 H 4.578052 5.526702 6.324989 4.472523 3.730135 47 H 8.292565 8.712012 10.397693 8.665129 6.866553 48 H 7.057793 7.818335 8.694045 6.854603 6.150530 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653889 6.785351 0.000000 19 C 1.384989 2.785584 8.012447 0.000000 20 C 2.757497 1.391057 8.125199 2.427149 0.000000 21 C 3.399028 4.131233 6.917789 4.112326 4.745674 22 C 6.645597 7.238917 1.376678 8.006539 8.517632 23 C 2.366426 2.386010 8.639934 1.387431 1.386646 24 C 7.938696 7.779250 1.463962 9.285192 9.147434 25 C 4.562730 4.131823 7.411367 5.152755 4.763123 26 C 9.122159 9.109040 2.503589 10.488532 10.478981 27 C 8.191472 7.620029 2.481840 9.479094 8.979232 28 C 10.333690 10.122163 3.772647 11.689522 11.501060 29 C 9.518738 8.799614 3.758917 10.789109 10.146759 30 C 10.521133 9.992199 4.270816 11.835565 11.359078 31 C 11.870323 11.217242 5.694447 13.169442 12.572549 32 H 2.771301 3.856090 4.307696 4.001553 4.829614 33 H 4.134195 4.467268 3.692031 5.457968 5.719539 34 H 2.953359 4.201391 4.716114 4.239027 5.204117 35 H 4.544616 3.779668 4.081608 5.561908 4.936919 36 H 3.357022 2.962463 5.333608 4.140377 3.811111 37 H 4.560666 4.594537 4.286418 5.524523 5.548496 38 H 3.974852 2.858061 4.932648 5.022722 4.170012 39 H 3.352422 1.084785 6.559287 3.870325 2.148881 40 H 2.153668 3.868285 8.677598 1.082755 3.412664 41 H 3.841073 2.165449 8.884051 3.401889 1.083673 42 H 3.305175 4.624136 7.152821 3.949702 5.125223 43 H 7.558239 8.270724 2.221217 8.910856 9.537969 44 H 5.443812 4.661226 8.146312 5.908906 5.176169 45 H 9.206431 9.462807 2.733778 10.581831 10.813073 46 H 7.463066 6.700428 2.673442 8.698905 8.038791 47 H 11.246800 11.134116 4.648103 12.614315 12.514481 48 H 9.889682 8.921611 4.628624 11.101119 10.228734 21 22 23 24 25 21 C 0.000000 22 C 6.824629 0.000000 23 C 4.714872 8.827908 0.000000 24 C 8.019066 2.532347 9.799574 0.000000 25 C 2.087297 7.662499 5.218635 8.236291 0.000000 26 C 8.982838 3.011205 11.079912 1.404410 9.261532 27 C 8.365732 3.777776 9.800779 1.403904 8.272649 28 C 10.106095 4.393955 12.196941 2.426290 10.190010 29 C 9.559871 4.954418 11.042512 2.426417 9.296424 30 C 10.377190 5.211017 12.189032 2.806962 10.213640 31 C 11.650159 6.610259 13.463173 4.230604 11.351858 32 H 4.769708 4.221149 4.861150 5.680602 5.927296 33 H 3.262331 3.774888 6.107300 4.761386 3.893054 34 H 2.650738 4.425794 5.191593 6.025252 4.134990 35 H 6.310697 4.896759 5.695591 4.863087 6.503066 36 H 5.951690 5.809912 4.302838 6.362194 6.445389 37 H 6.866104 4.715504 5.934953 5.296975 7.529207 38 H 3.741745 5.586491 5.067183 5.676226 3.228798 39 H 4.616530 7.203193 3.373873 7.385914 4.194219 40 H 4.578110 8.525143 2.162744 10.011699 5.861711 41 H 5.571281 9.383274 2.144650 9.808315 5.259971 42 H 1.081430 6.864852 4.812507 8.363092 3.148421 43 H 7.538601 1.080720 9.795566 2.938456 8.438862 44 H 3.131763 8.506038 5.763156 8.845669 1.080982 45 H 8.995361 2.704017 11.293949 2.164095 9.481787 46 H 7.842745 4.050068 8.921744 2.147703 7.664532 47 H 10.904307 5.050966 13.173185 3.409812 11.038591 48 H 9.993008 5.899746 11.223325 3.410220 9.538140 26 27 28 29 30 26 C 0.000000 27 C 2.414672 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413547 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451339 2.451124 1.423643 32 H 6.801960 6.137737 8.069464 7.516035 8.390643 33 H 5.742489 5.216775 6.887411 6.454273 7.205148 34 H 6.971798 6.616503 8.235076 7.935999 8.671256 35 H 6.239841 4.593133 7.167710 5.783744 6.980460 36 H 7.689993 6.282767 8.736607 7.521580 8.670984 37 H 6.526378 5.378701 7.589459 6.623786 7.639701 38 H 6.927716 5.482803 7.829151 6.578801 7.684044 39 H 8.744239 7.052944 9.651368 8.142729 9.391215 40 H 11.158584 10.308347 12.406364 11.644501 12.638336 41 H 11.167024 9.506369 12.115257 10.596475 11.863348 42 H 9.269393 8.850719 10.468101 10.098358 10.855387 43 H 2.894855 4.318148 4.228102 5.310784 5.281852 44 H 9.870497 8.750474 10.700519 9.672263 10.616370 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409796 2.159240 48 H 3.873439 2.147829 3.409827 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786167 0.000000 33 H 8.530979 3.315228 0.000000 34 H 10.047079 2.567207 1.776822 0.000000 35 H 8.214200 3.060513 4.280251 4.712562 0.000000 36 H 9.940678 2.497783 4.738660 4.516090 1.773323 37 H 8.930792 2.487942 4.910568 4.842842 1.770695 38 H 8.870522 4.030634 2.557358 3.492485 3.461172 39 H 10.549666 4.305679 4.500240 4.653849 3.453442 40 H 13.997656 4.536002 6.138883 4.709521 6.446189 41 H 13.014115 5.804627 6.568207 6.207186 5.488187 42 H 12.172457 4.674201 3.657373 2.545496 6.692568 43 H 6.609614 5.157801 4.583577 5.180776 5.961902 44 H 11.671845 6.869492 4.780986 5.186961 7.117245 45 H 4.580365 6.830518 5.824388 6.882673 6.739035 46 H 4.594839 5.572523 4.840388 6.201819 3.669532 47 H 2.673761 8.947238 7.716831 9.024035 8.208554 48 H 2.673193 8.047494 7.021807 8.535917 5.966347 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964364 4.802806 0.000000 39 H 3.107988 4.641812 2.385883 0.000000 40 H 4.956462 6.190348 5.998997 4.952997 0.000000 41 H 4.475317 6.242073 4.722696 2.500231 4.299877 42 H 6.160984 6.978188 4.551806 5.273530 4.177866 43 H 6.856571 5.697673 6.559354 8.254831 9.363567 44 H 7.137232 8.291125 3.750952 4.562962 6.646457 45 H 8.032315 6.815370 7.360428 9.209348 11.165682 46 H 5.408033 4.678801 4.694884 6.081992 9.576656 47 H 9.741971 8.543624 8.813212 10.689342 13.294465 48 H 7.738167 6.975497 6.762338 8.164594 12.010668 41 42 43 44 45 41 H 0.000000 42 H 6.039898 0.000000 43 H 10.422508 7.513075 0.000000 44 H 5.471064 4.164745 9.284379 0.000000 45 H 11.575487 9.169044 2.216949 10.164439 0.000000 46 H 8.516733 8.377323 4.798564 8.118706 4.297204 47 H 13.151466 11.225573 4.672039 11.553839 2.455237 48 H 10.573353 10.608238 6.336070 9.815628 4.958976 46 47 48 46 H 0.000000 47 H 4.958228 0.000000 48 H 2.479996 4.304836 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935932 0.0606233 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3327363805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1759. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1529 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1759. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1356 387. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000505 -0.000004350 -0.000002188 2 9 -0.000000343 -0.000003155 -0.000002396 3 9 0.000000425 0.000002200 -0.000003082 4 8 0.000000289 0.000001967 0.000000692 5 7 -0.000000339 -0.000001698 0.000003190 6 7 -0.000000095 -0.000000261 -0.000001255 7 7 -0.000000009 0.000000285 0.000004371 8 7 -0.000000231 -0.000001788 0.000005096 9 7 0.000000362 0.000003359 0.000003252 10 6 0.000000057 0.000000061 -0.000000415 11 6 0.000000047 -0.000000504 -0.000002546 12 6 -0.000000301 -0.000001996 0.000001271 13 6 0.000000125 0.000000646 -0.000001095 14 6 0.000000332 0.000001580 -0.000004087 15 6 -0.000000205 -0.000001528 -0.000001871 16 6 -0.000000140 -0.000001002 -0.000002072 17 6 0.000000370 0.000002845 -0.000000957 18 6 -0.000000185 -0.000001668 -0.000000622 19 6 0.000000026 -0.000000509 -0.000002796 20 6 0.000000463 0.000003385 -0.000001513 21 6 -0.000000577 -0.000002601 0.000003459 22 6 -0.000000531 -0.000003990 -0.000001049 23 6 0.000000287 0.000001690 -0.000002455 24 6 -0.000000050 -0.000000613 0.000000145 25 6 -0.000000301 0.000000197 0.000005697 26 6 -0.000000166 -0.000001909 0.000000668 27 6 0.000000256 0.000001769 0.000000355 28 6 -0.000000157 -0.000000903 0.000001290 29 6 0.000000492 0.000002801 0.000001322 30 6 0.000000201 0.000001464 0.000001752 31 6 0.000000059 0.000002439 0.000002633 32 1 -0.000000144 -0.000001812 -0.000003511 33 1 -0.000000323 -0.000002062 0.000002064 34 1 -0.000000493 -0.000003564 0.000000424 35 1 0.000000488 0.000002916 -0.000003182 36 1 0.000000437 0.000002272 -0.000004595 37 1 0.000000317 0.000001141 -0.000005648 38 1 0.000000208 0.000002096 0.000002233 39 1 0.000000571 0.000004135 -0.000000159 40 1 -0.000000139 -0.000001835 -0.000003502 41 1 0.000000734 0.000005106 -0.000001314 42 1 -0.000000621 -0.000004221 0.000002507 43 1 -0.000000686 -0.000005355 -0.000000902 44 1 0.000000001 0.000001335 0.000006967 45 1 -0.000000539 -0.000003780 0.000000418 46 1 0.000000335 0.000002773 0.000000068 47 1 -0.000000358 -0.000001969 0.000001811 48 1 0.000000555 0.000004611 0.000001526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006967 RMS 0.000002181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000029 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 Trust test= 0.00D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00117 0.00217 0.00290 0.00492 0.00541 Eigenvalues --- 0.00585 0.00988 0.01331 0.01476 0.01507 Eigenvalues --- 0.01558 0.01804 0.01900 0.02031 0.02043 Eigenvalues --- 0.02114 0.02121 0.02131 0.02149 0.02171 Eigenvalues --- 0.02173 0.02198 0.02207 0.02212 0.02230 Eigenvalues --- 0.02240 0.02257 0.02266 0.02276 0.02427 Eigenvalues --- 0.02468 0.02510 0.02940 0.03256 0.03951 Eigenvalues --- 0.04784 0.05013 0.05206 0.05485 0.05634 Eigenvalues --- 0.05668 0.05857 0.05905 0.06151 0.06984 Eigenvalues --- 0.08044 0.08158 0.08445 0.09346 0.12586 Eigenvalues --- 0.14548 0.15662 0.15845 0.15994 0.15999 Eigenvalues --- 0.16001 0.16004 0.16006 0.16013 0.16019 Eigenvalues --- 0.16038 0.16064 0.16152 0.16355 0.17051 Eigenvalues --- 0.17873 0.19472 0.19808 0.21067 0.21917 Eigenvalues --- 0.22586 0.22833 0.23392 0.23869 0.24051 Eigenvalues --- 0.24178 0.24317 0.24677 0.24951 0.24969 Eigenvalues --- 0.24992 0.25450 0.25748 0.26040 0.26899 Eigenvalues --- 0.27706 0.27942 0.29548 0.30313 0.32082 Eigenvalues --- 0.32308 0.33099 0.34062 0.34249 0.34382 Eigenvalues --- 0.34508 0.34557 0.34577 0.34893 0.35308 Eigenvalues --- 0.35356 0.35387 0.35442 0.35545 0.35627 Eigenvalues --- 0.35667 0.35813 0.35925 0.36123 0.36668 Eigenvalues --- 0.37491 0.41524 0.41932 0.42144 0.42388 Eigenvalues --- 0.43384 0.43906 0.45074 0.45261 0.45718 Eigenvalues --- 0.46696 0.46888 0.47103 0.47318 0.47393 Eigenvalues --- 0.47936 0.48659 0.49343 0.50453 0.51095 Eigenvalues --- 0.52193 0.53266 0.54475 0.55497 0.59108 Eigenvalues --- 0.61836 0.63384 1.22367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.76356270D-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= 1.16931308D-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 3.31893 -0.00000 0.00000 -0.00000 -0.00000 3.31893 R2 3.23295 -0.00000 0.00000 -0.00000 -0.00000 3.23295 R3 2.56534 -0.00000 0.00000 -0.00000 -0.00000 2.56534 R4 2.53921 -0.00000 0.00000 -0.00000 -0.00000 2.53921 R5 2.66762 0.00000 0.00000 -0.00000 -0.00000 2.66762 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57190 0.00000 0.00000 0.00000 0.00000 2.57190 R8 2.73746 0.00000 0.00000 0.00000 0.00000 2.73746 R9 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R10 2.45839 0.00000 0.00000 0.00000 0.00000 2.45839 R11 2.60363 0.00000 0.00000 0.00000 0.00000 2.60363 R12 2.50957 0.00000 0.00000 0.00000 0.00000 2.50957 R13 2.50371 -0.00000 0.00000 -0.00000 -0.00000 2.50371 R14 2.56150 -0.00000 0.00000 -0.00000 -0.00000 2.56150 R15 2.20974 -0.00000 0.00000 0.00000 0.00000 2.20974 R16 2.94492 -0.00000 0.00000 -0.00000 -0.00000 2.94492 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R19 2.88153 0.00000 0.00000 0.00000 0.00000 2.88153 R20 2.83703 -0.00000 0.00000 -0.00000 -0.00000 2.83703 R21 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 R22 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R23 2.06121 -0.00000 0.00000 -0.00000 -0.00000 2.06121 R24 2.63619 0.00000 0.00000 0.00000 0.00000 2.63619 R25 2.63918 0.00000 0.00000 0.00000 0.00000 2.63919 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 R29 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R30 2.62872 0.00000 0.00000 0.00000 0.00000 2.62872 R31 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R32 2.60154 0.00000 0.00000 0.00000 0.00000 2.60154 R33 2.76649 0.00000 0.00000 0.00000 0.00000 2.76649 R34 2.62186 -0.00000 0.00000 -0.00000 -0.00000 2.62186 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R41 2.65299 0.00000 0.00000 0.00000 0.00000 2.65299 R42 2.04276 -0.00000 0.00000 -0.00000 -0.00000 2.04276 R43 2.61432 -0.00000 0.00000 -0.00000 -0.00000 2.61432 R44 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R45 2.61660 -0.00000 0.00000 -0.00000 -0.00000 2.61660 R46 2.04942 0.00000 0.00000 0.00000 0.00000 2.04943 R47 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R48 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R49 2.65228 -0.00000 0.00000 -0.00000 -0.00000 2.65228 R50 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R51 2.69029 -0.00000 0.00000 -0.00000 -0.00000 2.69029 A1 1.55751 0.00000 0.00000 0.00000 0.00000 1.55751 A2 1.86488 -0.00000 0.00000 -0.00000 -0.00000 1.86488 A3 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A4 1.91190 -0.00000 0.00000 -0.00000 -0.00000 1.91190 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95131 -0.00000 0.00000 0.00000 0.00000 1.95131 A7 1.77993 -0.00000 0.00000 -0.00000 -0.00000 1.77993 A8 1.78517 0.00000 0.00000 0.00000 0.00000 1.78517 A9 1.86447 0.00000 0.00000 0.00000 0.00000 1.86447 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93328 0.00000 0.00000 0.00000 0.00000 1.93328 A12 1.92267 0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.91470 -0.00000 0.00000 0.00000 0.00000 1.91470 A14 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A15 1.93779 -0.00000 0.00000 -0.00000 -0.00000 1.93779 A16 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A19 1.90738 -0.00000 0.00000 -0.00000 -0.00000 1.90738 A20 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A21 1.93277 -0.00000 0.00000 -0.00000 -0.00000 1.93277 A22 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A23 1.87592 0.00000 0.00000 0.00000 0.00000 1.87592 A24 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A25 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A26 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A27 2.14087 -0.00000 0.00000 -0.00000 -0.00000 2.14087 A28 2.11268 0.00000 0.00000 0.00000 0.00000 2.11268 A29 2.02959 -0.00000 0.00000 -0.00000 -0.00000 2.02959 A30 1.92549 -0.00000 0.00000 -0.00000 -0.00000 1.92549 A31 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A32 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A33 1.89509 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A34 1.89202 0.00000 0.00000 0.00000 0.00000 1.89202 A35 1.89028 0.00000 0.00000 0.00000 0.00000 1.89028 A36 1.98681 -0.00000 0.00000 -0.00000 -0.00000 1.98681 A37 2.11149 0.00000 0.00000 0.00000 0.00000 2.11149 A38 2.18487 -0.00000 0.00000 -0.00000 -0.00000 2.18487 A39 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A40 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 A41 2.16052 0.00000 0.00000 0.00000 0.00000 2.16052 A42 2.13351 -0.00000 0.00000 -0.00000 -0.00000 2.13351 A43 2.05645 0.00000 0.00000 -0.00000 -0.00000 2.05645 A44 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A45 2.00101 -0.00000 0.00000 -0.00000 -0.00000 2.00101 A46 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A47 2.20068 0.00000 0.00000 0.00000 0.00000 2.20068 A48 2.04556 0.00000 0.00000 0.00000 0.00000 2.04556 A49 2.11303 -0.00000 0.00000 0.00000 0.00000 2.11303 A50 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A51 2.06657 0.00000 0.00000 0.00000 0.00000 2.06657 A52 2.12233 -0.00000 0.00000 -0.00000 -0.00000 2.12233 A53 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A54 1.93161 -0.00000 0.00000 -0.00000 -0.00000 1.93161 A55 2.13622 -0.00000 0.00000 -0.00000 -0.00000 2.13622 A56 2.21531 0.00000 0.00000 0.00000 0.00000 2.21531 A57 1.92810 -0.00000 0.00000 -0.00000 -0.00000 1.92810 A58 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 A59 2.25061 0.00000 0.00000 -0.00000 -0.00000 2.25061 A60 2.06826 -0.00000 0.00000 -0.00000 -0.00000 2.06826 A61 2.08431 -0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13062 0.00000 0.00000 0.00000 0.00000 2.13062 A63 2.12169 0.00000 0.00000 0.00000 0.00000 2.12169 A64 2.09163 0.00000 0.00000 -0.00000 -0.00000 2.09163 A65 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 A66 2.01591 -0.00000 0.00000 -0.00000 -0.00000 2.01591 A67 2.11535 -0.00000 0.00000 -0.00000 -0.00000 2.11535 A68 2.15189 0.00000 0.00000 0.00000 0.00000 2.15189 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A71 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A72 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A73 2.07290 0.00000 0.00000 -0.00000 -0.00000 2.07290 A74 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A75 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A76 2.10039 -0.00000 0.00000 -0.00000 -0.00000 2.10039 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09322 0.00000 0.00000 0.00000 0.00000 2.09322 A79 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A80 2.08920 0.00000 0.00000 0.00000 0.00000 2.08920 A81 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A82 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A83 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14213 -0.00000 0.00000 -0.00000 -0.00000 3.14213 D1 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D2 -3.12858 -0.00000 0.00000 -0.00000 -0.00000 -3.12858 D3 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00653 D4 -3.13680 0.00000 0.00000 -0.00000 -0.00000 -3.13680 D5 -2.87604 0.00000 0.00000 0.00000 0.00000 -2.87603 D6 -0.80096 0.00000 0.00000 0.00000 0.00000 -0.80096 D7 1.32263 -0.00000 0.00000 0.00000 0.00000 1.32263 D8 3.00390 -0.00000 0.00000 -0.00000 -0.00000 3.00390 D9 0.01626 -0.00000 0.00000 -0.00000 -0.00000 0.01626 D10 -1.03712 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00155 D103 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D104 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D105 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D106 0.00229 0.00000 0.00000 -0.00000 -0.00000 0.00229 D107 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D108 -3.13963 0.00000 0.00000 -0.00000 -0.00000 -3.13963 D109 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D110 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D111 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D112 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D113 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D114 3.14090 0.00000 0.00000 0.00000 0.00000 3.14091 D115 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D116 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D117 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D121 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D122 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 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=-5.189062D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758132 -1.461497 2.590177 2 9 0 -3.559832 -1.035964 1.723937 3 9 0 -6.950505 -0.992189 -1.512419 4 8 0 -0.808637 0.392202 -1.201002 5 7 0 -2.250441 1.997198 0.861965 6 7 0 1.599331 -1.025359 0.197305 7 7 0 -2.027247 2.788612 -0.222540 8 7 0 -3.931179 3.411748 0.844131 9 7 0 8.790208 0.597599 -1.731553 10 6 0 -1.522901 -0.147843 -0.109712 11 6 0 -0.843113 -1.503829 0.247717 12 6 0 -1.422201 0.829618 1.083827 13 6 0 -2.986266 -0.387590 -0.484561 14 6 0 -0.759059 -2.412506 -0.973913 15 6 0 0.515600 -1.312841 0.857065 16 6 0 -3.939059 -0.818672 0.438700 17 6 0 -3.441163 -0.169997 -1.786945 18 6 0 2.687845 -0.897229 1.032168 19 6 0 -5.272380 -1.028819 0.128399 20 6 0 -4.768619 -0.368607 -2.152258 21 6 0 -3.391855 2.374411 1.467380 22 6 0 2.414657 -1.097106 2.366582 23 6 0 -5.662828 -0.795948 -1.182434 24 6 0 3.995919 -0.576528 0.458339 25 6 0 -3.064383 3.616824 -0.177606 26 6 0 5.137625 -0.435938 1.264012 27 6 0 4.126784 -0.403083 -0.928650 28 6 0 6.368422 -0.134543 0.708856 29 6 0 5.353372 -0.101607 -1.495956 30 6 0 6.487468 0.035253 -0.680496 31 6 0 7.751765 0.344272 -1.257399 32 1 0 -1.483462 -1.972235 1.003894 33 1 0 -0.381310 1.148961 1.188645 34 1 0 -1.746028 0.371077 2.019029 35 1 0 -0.116230 -1.966647 -1.734242 36 1 0 -1.750221 -2.572449 -1.405982 37 1 0 -0.344099 -3.384457 -0.698263 38 1 0 -1.063846 1.329652 -1.269315 39 1 0 -2.719606 0.159470 -2.526922 40 1 0 -5.976161 -1.358941 0.882105 41 1 0 -5.110174 -0.197533 -3.166369 42 1 0 -3.773562 1.874724 2.347212 43 1 0 3.088281 -1.060492 3.210883 44 1 0 -3.186866 4.401174 -0.911306 45 1 0 5.065362 -0.563489 2.339676 46 1 0 3.246590 -0.509190 -1.553277 47 1 0 7.243619 -0.028662 1.341005 48 1 0 5.443847 0.029815 -2.569111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424507 0.000000 3 F 8.744977 4.687492 0.000000 4 O 4.501556 4.261924 6.303655 0.000000 5 N 4.899061 3.414319 6.055142 2.985070 0.000000 6 N 2.573649 5.380305 8.719172 3.124589 4.939471 7 N 5.808024 4.556860 6.340088 2.860975 1.360993 8 N 6.984757 4.549077 5.836465 4.801093 2.196850 9 N 9.350480 12.927971 15.822311 9.615691 11.427210 10 C 3.770703 2.880992 5.669162 1.411643 2.464685 11 C 2.837763 3.127088 6.376527 2.386400 3.822965 12 C 3.503163 2.908540 6.373509 2.405876 1.448601 13 C 4.962641 2.372094 4.139714 2.421452 2.835803 14 C 3.988612 4.125238 6.375053 2.814323 5.004014 15 C 1.756303 4.175796 7.839643 2.982685 4.313625 16 C 5.206311 1.357521 3.592462 3.735555 3.310544 17 C 6.201713 3.618048 3.614810 2.754920 3.623710 18 C 2.543538 6.287389 9.969039 4.344545 5.726548 19 C 6.527988 2.340643 2.347282 4.869457 4.339011 20 C 7.364107 4.114780 2.357727 4.143087 4.585171 21 C 5.761706 3.424135 5.733864 4.209802 1.345974 22 C 1.710804 6.009263 10.137254 5.033420 5.796700 23 C 7.476916 3.595440 1.343694 4.997520 4.860619 24 C 3.976326 7.674776 11.130178 5.174515 6.767864 25 C 6.932647 5.050721 6.174681 4.066192 2.089593 26 C 4.689397 8.730253 12.415349 6.490003 7.788794 27 C 4.984998 8.156029 11.108293 5.006500 7.045328 28 C 6.064284 10.020637 13.530094 7.445482 8.879896 29 C 6.297779 9.522916 12.336077 6.188796 8.233027 30 C 6.764825 10.386387 13.502846 7.323352 9.087324 31 C 8.183859 11.779034 14.765091 8.560722 10.357026 32 H 2.793187 2.388802 6.097613 3.302653 4.045343 33 H 3.174446 3.894025 7.418530 2.542775 2.078431 34 H 3.155211 2.314461 6.435542 3.353766 2.058519 35 H 4.440753 4.968255 6.906959 2.515540 5.196846 36 H 4.847199 3.928342 5.436130 3.117331 5.125961 37 H 3.965668 4.660837 7.073217 3.838188 5.918670 38 H 5.099588 4.559127 6.332677 0.973966 2.529027 39 H 6.395850 4.494979 4.500671 2.337526 3.883544 40 H 6.948289 2.579077 2.611053 5.840302 5.014486 41 H 8.316997 5.198232 2.598817 4.765886 5.405773 42 H 5.632553 2.984336 5.762717 4.855767 2.130929 43 H 2.444520 6.812416 11.094660 6.063087 6.585502 44 H 7.886337 6.053601 6.604141 4.670306 3.130572 45 H 4.406972 8.660042 12.625509 6.924855 7.890609 46 H 4.926208 7.572648 10.208610 4.169110 6.506360 47 H 6.758328 10.857065 14.510120 8.454452 9.719607 48 H 7.127285 10.031568 12.481228 6.410663 8.651296 6 7 8 9 10 6 N 0.000000 7 N 5.279651 0.000000 8 N 7.119891 2.269591 0.000000 9 N 7.619921 11.139793 13.281087 0.000000 10 C 3.257703 2.981587 4.402307 10.466436 0.000000 11 C 2.489379 4.477539 5.835645 10.056559 1.558385 12 C 3.654658 2.431118 3.608298 10.595919 1.545997 13 C 4.679679 3.328157 4.134398 11.883220 1.529518 14 C 2.976228 5.405968 6.876741 10.041078 2.541456 15 C 1.300923 4.945051 6.488123 8.878055 2.539166 16 C 5.547500 4.135790 4.249810 12.990383 2.566824 17 C 5.484111 3.633165 4.471194 12.255558 2.548201 18 C 1.377779 6.114884 7.900261 6.863781 4.426721 19 C 6.872058 5.022632 4.693584 14.277992 3.858939 20 C 6.819279 4.605101 4.895992 13.599718 3.841278 21 C 6.171181 2.211233 1.324906 12.719784 3.513115 22 C 2.318548 6.444600 7.932040 7.766234 4.747367 23 C 7.395625 5.194989 4.980992 14.530442 4.325479 24 C 2.452187 6.932985 8.882232 5.399946 5.564515 25 C 6.590953 1.328008 1.355485 12.331334 4.068599 26 C 3.742299 7.996433 9.860232 4.835594 6.806814 27 C 2.836022 6.968328 9.089909 4.836687 5.714433 28 C 4.878469 8.938657 10.893863 3.515206 7.933676 29 C 4.220577 8.027981 10.199144 3.515145 7.014766 30 C 5.078318 8.960528 11.057730 2.592984 8.032766 31 C 6.468732 10.132858 12.260384 1.169342 9.358354 32 H 3.324270 4.946262 5.916427 10.937779 2.137774 33 H 3.103766 2.718273 4.223797 9.640970 2.161171 34 H 4.057110 3.308805 3.924404 11.186173 2.202409 35 H 2.749554 5.343193 7.080182 9.268226 2.815292 36 H 4.022874 5.497113 6.755013 11.011623 2.758751 37 H 3.185013 6.416079 7.838017 10.017985 3.494514 38 H 3.845720 2.037755 4.125940 9.892014 1.933495 39 H 5.241989 3.563976 4.838308 11.545579 2.714673 40 H 7.613692 5.832354 5.190652 15.122993 4.720379 41 H 7.550964 5.204577 5.522775 13.996841 4.713189 42 H 6.473064 3.238585 2.155582 13.270859 3.897785 43 H 3.361526 7.264476 8.653049 7.725860 5.755196 44 H 7.320107 2.102254 2.148145 12.593264 4.909673 45 H 4.100786 8.252674 9.948714 5.638928 7.041127 46 H 2.458542 6.360795 8.523009 5.655835 4.996248 47 H 5.844608 9.814818 11.702966 3.496391 8.886544 48 H 4.852499 8.302685 10.534647 3.496000 7.390249 11 12 13 14 15 11 C 0.000000 12 C 2.545466 0.000000 13 C 2.524940 2.527396 0.000000 14 C 1.524841 3.896848 3.049624 0.000000 15 C 1.501294 2.897693 3.862527 2.487268 0.000000 16 C 3.176601 3.076950 1.395011 3.827294 4.501468 17 C 3.559328 3.649215 1.396597 3.589366 4.894165 18 C 3.667560 4.458380 5.895400 4.266330 2.218568 19 C 4.456263 4.380697 2.452186 4.847654 5.840577 20 C 4.739009 4.806922 2.440975 4.652160 6.153907 21 C 4.798376 2.532397 3.406351 5.983821 5.407081 22 C 3.907438 4.480983 6.148365 4.791832 2.435487 23 C 5.077015 5.075561 2.796027 5.167561 6.526845 24 C 4.931579 5.632451 7.048096 5.294523 3.579631 25 C 5.597859 3.472246 4.016921 6.503957 6.179678 26 C 6.159746 6.683219 8.310081 6.609539 4.722042 27 C 5.224496 6.029996 7.126916 5.283114 4.130022 28 C 7.354851 7.859009 9.433899 7.669538 5.972091 29 C 6.588099 7.309641 8.405609 6.555501 5.514329 30 C 7.547699 8.142893 9.485189 7.654395 6.312262 31 C 8.919236 9.480431 10.790654 8.950660 7.718747 32 H 1.096018 2.803663 2.642918 2.151817 2.110121 33 H 2.852349 1.093810 3.456356 4.183706 2.640996 34 H 2.732778 1.090746 2.895121 4.204777 3.049706 35 H 2.161185 4.179255 3.506028 1.090926 2.746187 36 H 2.167837 4.228571 2.674030 1.093009 3.441212 37 H 2.163482 4.700700 4.000990 1.092182 2.729418 38 H 3.221602 2.432228 2.694523 3.766152 3.741511 39 H 3.739841 3.894851 2.131108 3.587568 4.907711 40 H 5.174130 5.056583 3.427940 5.636750 6.491973 41 H 5.618736 5.720170 3.426252 5.352119 7.005802 42 H 4.940651 2.866580 3.709021 6.204631 5.547794 43 H 4.942950 5.333041 7.142074 5.843157 3.496116 44 H 6.457985 4.455402 4.811924 7.233561 7.034583 45 H 6.338029 6.753250 8.534399 6.951447 4.843552 46 H 4.578052 5.526694 6.324985 4.472527 3.730135 47 H 8.292565 8.712017 10.397695 8.665127 6.866553 48 H 7.057793 7.818328 8.694042 6.854606 6.150530 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653889 6.785352 0.000000 19 C 1.384989 2.785584 8.012447 0.000000 20 C 2.757497 1.391057 8.125200 2.427149 0.000000 21 C 3.399029 4.131232 6.917789 4.112326 4.745673 22 C 6.645597 7.238918 1.376678 8.006539 8.517633 23 C 2.366426 2.386010 8.639934 1.387430 1.386646 24 C 7.938695 7.779251 1.463962 9.285192 9.147435 25 C 4.562731 4.131821 7.411367 5.152756 4.763122 26 C 9.122160 9.109043 2.503590 10.488533 10.478984 27 C 8.191470 7.620027 2.481840 9.479092 8.979232 28 C 10.333691 10.122165 3.772647 11.689522 11.501062 29 C 9.518736 8.799613 3.758917 10.789108 10.146759 30 C 10.521133 9.992200 4.270816 11.835564 11.359079 31 C 11.870322 11.217242 5.694447 13.169441 12.572549 32 H 2.771301 3.856090 4.307696 4.001553 4.829614 33 H 4.134195 4.467268 3.692031 5.457968 5.719538 34 H 2.953358 4.201390 4.716114 4.239027 5.204116 35 H 4.544616 3.779670 4.081607 5.561909 4.936921 36 H 3.357022 2.962464 5.333608 4.140378 3.811112 37 H 4.560665 4.594538 4.286418 5.524522 5.548497 38 H 3.974853 2.858062 4.932648 5.022723 4.170013 39 H 3.352422 1.084785 6.559288 3.870325 2.148881 40 H 2.153668 3.868285 8.677598 1.082755 3.412664 41 H 3.841073 2.165449 8.884053 3.401889 1.083673 42 H 3.305176 4.624135 7.152821 3.949703 5.125222 43 H 7.558239 8.270725 2.221217 8.910856 9.537969 44 H 5.443813 4.661224 8.146312 5.908907 5.176167 45 H 9.206434 9.462811 2.733779 10.581833 10.813077 46 H 7.463062 6.700425 2.673443 8.698902 8.038788 47 H 11.246802 11.134119 4.648104 12.614316 12.514484 48 H 9.889680 8.921608 4.628624 11.101116 10.228732 21 22 23 24 25 21 C 0.000000 22 C 6.824630 0.000000 23 C 4.714871 8.827908 0.000000 24 C 8.019065 2.532347 9.799575 0.000000 25 C 2.087297 7.662500 5.218635 8.236291 0.000000 26 C 8.982842 3.011205 11.079913 1.404410 9.261537 27 C 8.365726 3.777777 9.800778 1.403904 8.272641 28 C 10.106098 4.393955 12.196942 2.426290 10.190013 29 C 9.559865 4.954418 11.042511 2.426417 9.296417 30 C 10.377189 5.211018 12.189032 2.806962 10.213637 31 C 11.650157 6.610259 13.463173 4.230604 11.351855 32 H 4.769709 4.221149 4.861150 5.680602 5.927296 33 H 3.262331 3.774889 6.107300 4.761385 3.893054 34 H 2.650738 4.425794 5.191593 6.025252 4.134990 35 H 6.310697 4.896758 5.695592 4.863087 6.503066 36 H 5.951690 5.809912 4.302839 6.362194 6.445389 37 H 6.866104 4.715504 5.934953 5.296975 7.529207 38 H 3.741745 5.586491 5.067184 5.676225 3.228798 39 H 4.616529 7.203195 3.373873 7.385916 4.194217 40 H 4.578112 8.525142 2.162744 10.011699 5.861713 41 H 5.571279 9.383275 2.144650 9.808316 5.259970 42 H 1.081430 6.864853 4.812506 8.363092 3.148421 43 H 7.538602 1.080720 9.795566 2.938457 8.438863 44 H 3.131763 8.506039 5.763156 8.845668 1.080982 45 H 8.995370 2.704017 11.293952 2.164095 9.481797 46 H 7.842735 4.050068 8.921742 2.147703 7.664519 47 H 10.904313 5.050966 13.173187 3.409812 11.038598 48 H 9.992998 5.899746 11.223322 3.410220 9.538128 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413546 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451338 2.451124 1.423642 32 H 6.801960 6.137738 8.069464 7.516036 8.390643 33 H 5.742493 5.216770 6.887413 6.454268 7.205147 34 H 6.971801 6.616499 8.235078 7.935996 8.671255 35 H 6.239839 4.593135 7.167709 5.783745 6.980460 36 H 7.689992 6.282769 8.736606 7.521581 8.670984 37 H 6.526376 5.378705 7.589458 6.623790 7.639702 38 H 6.927719 5.482797 7.829153 6.578795 7.684043 39 H 8.744242 7.052943 9.651371 8.142728 9.391215 40 H 11.158585 10.308346 12.406365 11.644499 12.638336 41 H 11.167027 9.506368 12.115259 10.596474 11.863349 42 H 9.269398 8.850714 10.468104 10.098353 10.855385 43 H 2.894855 4.318149 4.228102 5.310784 5.281852 44 H 9.870502 8.750466 10.700522 9.672254 10.616368 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409796 2.159240 48 H 3.873439 2.147828 3.409827 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786167 0.000000 33 H 8.530977 3.315228 0.000000 34 H 10.047078 2.567207 1.776822 0.000000 35 H 8.214200 3.060513 4.280251 4.712562 0.000000 36 H 9.940678 2.497783 4.738660 4.516090 1.773323 37 H 8.930793 2.487942 4.910568 4.842842 1.770695 38 H 8.870519 4.030634 2.557357 3.492485 3.461173 39 H 10.549666 4.305679 4.500240 4.653848 3.453445 40 H 13.997655 4.536001 6.138884 4.709520 6.446190 41 H 13.014115 5.804627 6.568207 6.207185 5.488190 42 H 12.172455 4.674201 3.657373 2.545496 6.692568 43 H 6.609614 5.157801 4.583578 5.180777 5.961902 44 H 11.671842 6.869492 4.780986 5.186961 7.117245 45 H 4.580364 6.830518 5.824396 6.882679 6.739032 46 H 4.594839 5.572523 4.840378 6.201813 3.669536 47 H 2.673761 8.947238 7.716836 9.024039 8.208552 48 H 2.673193 8.047495 7.021799 8.535912 5.966349 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964364 4.802807 0.000000 39 H 3.107989 4.641814 2.385884 0.000000 40 H 4.956462 6.190346 5.998998 4.952997 0.000000 41 H 4.475319 6.242075 4.722698 2.500232 4.299877 42 H 6.160984 6.978188 4.551805 5.273528 4.177867 43 H 6.856571 5.697672 6.559354 8.254833 9.363567 44 H 7.137232 8.291125 3.750951 4.562960 6.646459 45 H 8.032313 6.815365 7.360434 9.209352 11.165683 46 H 5.408036 4.678809 4.694873 6.081989 9.576654 47 H 9.741969 8.543620 8.813216 10.689346 13.294466 48 H 7.738169 6.975503 6.762330 8.164591 12.010666 41 42 43 44 45 41 H 0.000000 42 H 6.039897 0.000000 43 H 10.422509 7.513076 0.000000 44 H 5.471062 4.164745 9.284380 0.000000 45 H 11.575491 9.169052 2.216949 10.164449 0.000000 46 H 8.516731 8.377314 4.798564 8.118692 4.297204 47 H 13.151469 11.225578 4.672040 11.553847 2.455237 48 H 10.573351 10.608229 6.336070 9.815615 4.958976 46 47 48 46 H 0.000000 47 H 4.958228 0.000000 48 H 2.479996 4.304835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935932 0.0606233 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3327648715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2804. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3604 774. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2424 762. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000514 -0.000004435 -0.000002162 2 9 -0.000000364 -0.000003139 -0.000002412 3 9 0.000000407 0.000002199 -0.000003092 4 8 0.000000238 0.000001929 0.000000652 5 7 -0.000000393 -0.000001659 0.000003228 6 7 -0.000000039 -0.000000323 -0.000001238 7 7 -0.000000003 0.000000177 0.000004462 8 7 -0.000000328 -0.000001711 0.000005123 9 7 0.000000310 0.000003341 0.000003255 10 6 0.000000042 0.000000076 -0.000000379 11 6 0.000000036 -0.000000495 -0.000002545 12 6 -0.000000298 -0.000001932 0.000001278 13 6 0.000000141 0.000000634 -0.000001121 14 6 0.000000341 0.000001588 -0.000004079 15 6 -0.000000159 -0.000001448 -0.000001868 16 6 -0.000000109 -0.000000999 -0.000002070 17 6 0.000000413 0.000002846 -0.000000903 18 6 -0.000000178 -0.000001659 -0.000000671 19 6 0.000000032 -0.000000505 -0.000002801 20 6 0.000000468 0.000003386 -0.000001529 21 6 -0.000000413 -0.000002657 0.000003348 22 6 -0.000000546 -0.000003942 -0.000001098 23 6 0.000000299 0.000001687 -0.000002423 24 6 -0.000000087 -0.000000617 0.000000162 25 6 -0.000000311 0.000000190 0.000005714 26 6 -0.000000230 -0.000001931 0.000000654 27 6 0.000000184 0.000001754 0.000000421 28 6 -0.000000194 -0.000000936 0.000001436 29 6 0.000000354 0.000002792 0.000001238 30 6 0.000000123 0.000001436 0.000001799 31 6 0.000000385 0.000002531 0.000002528 32 1 -0.000000143 -0.000001820 -0.000003513 33 1 -0.000000345 -0.000002086 0.000002067 34 1 -0.000000494 -0.000003554 0.000000415 35 1 0.000000488 0.000002914 -0.000003187 36 1 0.000000436 0.000002273 -0.000004590 37 1 0.000000319 0.000001137 -0.000005654 38 1 0.000000202 0.000002098 0.000002207 39 1 0.000000584 0.000004145 -0.000000168 40 1 -0.000000137 -0.000001835 -0.000003499 41 1 0.000000735 0.000005108 -0.000001319 42 1 -0.000000630 -0.000004218 0.000002496 43 1 -0.000000692 -0.000005350 -0.000000899 44 1 -0.000000007 0.000001359 0.000006956 45 1 -0.000000532 -0.000003768 0.000000398 46 1 0.000000359 0.000002767 0.000000075 47 1 -0.000000322 -0.000001958 0.000001818 48 1 0.000000572 0.000004612 0.000001486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006956 RMS 0.000002180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000019 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 36 Trust test= 0.00D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00117 0.00216 0.00291 0.00493 0.00539 Eigenvalues --- 0.00587 0.00988 0.01332 0.01477 0.01507 Eigenvalues --- 0.01556 0.01805 0.01901 0.02031 0.02043 Eigenvalues --- 0.02114 0.02121 0.02131 0.02149 0.02171 Eigenvalues --- 0.02173 0.02198 0.02207 0.02212 0.02230 Eigenvalues --- 0.02241 0.02257 0.02266 0.02276 0.02427 Eigenvalues --- 0.02469 0.02512 0.02940 0.03278 0.03953 Eigenvalues --- 0.04795 0.05023 0.05225 0.05488 0.05634 Eigenvalues --- 0.05668 0.05872 0.05911 0.06155 0.06983 Eigenvalues --- 0.08052 0.08166 0.08451 0.09347 0.12593 Eigenvalues --- 0.14540 0.15667 0.15840 0.15995 0.15997 Eigenvalues --- 0.16000 0.16002 0.16008 0.16012 0.16021 Eigenvalues --- 0.16038 0.16067 0.16159 0.16359 0.17059 Eigenvalues --- 0.17849 0.19473 0.19804 0.21052 0.21915 Eigenvalues --- 0.22587 0.22829 0.23389 0.23871 0.24053 Eigenvalues --- 0.24167 0.24313 0.24673 0.24950 0.24970 Eigenvalues --- 0.24989 0.25460 0.25743 0.26042 0.26892 Eigenvalues --- 0.27658 0.27958 0.29557 0.30322 0.32087 Eigenvalues --- 0.32238 0.33095 0.34070 0.34261 0.34380 Eigenvalues --- 0.34506 0.34556 0.34587 0.34891 0.35306 Eigenvalues --- 0.35361 0.35393 0.35439 0.35546 0.35614 Eigenvalues --- 0.35663 0.35818 0.35926 0.36110 0.36685 Eigenvalues --- 0.37528 0.41514 0.41890 0.42164 0.42397 Eigenvalues --- 0.43449 0.43899 0.45103 0.45268 0.45766 Eigenvalues --- 0.46694 0.46890 0.47086 0.47329 0.47407 Eigenvalues --- 0.47942 0.48667 0.49353 0.50556 0.50990 Eigenvalues --- 0.52188 0.53264 0.54462 0.55529 0.59217 Eigenvalues --- 0.61845 0.63403 1.22350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.45827909D-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= 1.16938058D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 -0.00000 0.00000 -0.00000 -0.00000 3.31893 R2 3.23295 -0.00000 0.00000 -0.00000 -0.00000 3.23295 R3 2.56534 -0.00000 0.00000 -0.00000 -0.00000 2.56534 R4 2.53921 -0.00000 0.00000 -0.00000 -0.00000 2.53921 R5 2.66762 0.00000 0.00000 0.00000 0.00000 2.66762 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57190 0.00000 0.00000 0.00000 0.00000 2.57190 R8 2.73746 -0.00000 0.00000 -0.00000 -0.00000 2.73746 R9 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R10 2.45839 0.00000 0.00000 0.00000 0.00000 2.45839 R11 2.60363 0.00000 0.00000 0.00000 0.00000 2.60363 R12 2.50957 0.00000 0.00000 0.00000 0.00000 2.50957 R13 2.50371 -0.00000 0.00000 -0.00000 -0.00000 2.50371 R14 2.56150 -0.00000 0.00000 -0.00000 -0.00000 2.56149 R15 2.20974 -0.00000 0.00000 -0.00000 -0.00000 2.20974 R16 2.94492 0.00000 0.00000 -0.00000 -0.00000 2.94492 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R19 2.88153 0.00000 0.00000 -0.00000 -0.00000 2.88153 R20 2.83703 -0.00000 0.00000 -0.00000 -0.00000 2.83703 R21 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 R22 2.06700 -0.00000 0.00000 -0.00000 -0.00000 2.06700 R23 2.06121 -0.00000 0.00000 -0.00000 -0.00000 2.06121 R24 2.63619 0.00000 0.00000 0.00000 0.00000 2.63619 R25 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 R29 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R30 2.62872 0.00000 0.00000 0.00000 0.00000 2.62872 R31 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R32 2.60154 0.00000 0.00000 0.00000 0.00000 2.60154 R33 2.76649 0.00000 0.00000 0.00000 0.00000 2.76649 R34 2.62186 -0.00000 0.00000 -0.00000 -0.00000 2.62186 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R41 2.65299 0.00000 0.00000 0.00000 0.00000 2.65299 R42 2.04276 0.00000 0.00000 0.00000 0.00000 2.04276 R43 2.61432 -0.00000 0.00000 -0.00000 -0.00000 2.61432 R44 2.05150 -0.00000 0.00000 -0.00000 -0.00000 2.05150 R45 2.61660 0.00000 0.00000 0.00000 0.00000 2.61660 R46 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R47 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R48 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R49 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R50 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R51 2.69029 0.00000 0.00000 0.00000 0.00000 2.69029 A1 1.55751 0.00000 0.00000 0.00000 0.00000 1.55751 A2 1.86488 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=-2.112273D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758132 -1.461497 2.590177 2 9 0 -3.559832 -1.035963 1.723937 3 9 0 -6.950505 -0.992189 -1.512420 4 8 0 -0.808638 0.392202 -1.201002 5 7 0 -2.250441 1.997198 0.861966 6 7 0 1.599332 -1.025360 0.197305 7 7 0 -2.027248 2.788612 -0.222539 8 7 0 -3.931180 3.411746 0.844134 9 7 0 8.790209 0.597597 -1.731553 10 6 0 -1.522901 -0.147843 -0.109712 11 6 0 -0.843113 -1.503828 0.247717 12 6 0 -1.422201 0.829618 1.083828 13 6 0 -2.986265 -0.387589 -0.484561 14 6 0 -0.759059 -2.412506 -0.973914 15 6 0 0.515600 -1.312841 0.857064 16 6 0 -3.939059 -0.818671 0.438699 17 6 0 -3.441162 -0.169997 -1.786945 18 6 0 2.687846 -0.897229 1.032168 19 6 0 -5.272380 -1.028819 0.128399 20 6 0 -4.768618 -0.368607 -2.152259 21 6 0 -3.391856 2.374410 1.467382 22 6 0 2.414657 -1.097106 2.366581 23 6 0 -5.662827 -0.795947 -1.182435 24 6 0 3.995919 -0.576528 0.458339 25 6 0 -3.064385 3.616824 -0.177604 26 6 0 5.137625 -0.435935 1.264012 27 6 0 4.126785 -0.403086 -0.928650 28 6 0 6.368422 -0.134541 0.708856 29 6 0 5.353373 -0.101611 -1.495957 30 6 0 6.487468 0.035252 -0.680496 31 6 0 7.751766 0.344270 -1.257399 32 1 0 -1.483462 -1.972235 1.003893 33 1 0 -0.381310 1.148961 1.188645 34 1 0 -1.746027 0.371077 2.019030 35 1 0 -0.116230 -1.966646 -1.734242 36 1 0 -1.750221 -2.572449 -1.405983 37 1 0 -0.344099 -3.384456 -0.698264 38 1 0 -1.063847 1.329652 -1.269316 39 1 0 -2.719605 0.159469 -2.526922 40 1 0 -5.976161 -1.358940 0.882104 41 1 0 -5.110173 -0.197533 -3.166370 42 1 0 -3.773562 1.874722 2.347213 43 1 0 3.088281 -1.060491 3.210883 44 1 0 -3.186869 4.401174 -0.911304 45 1 0 5.065361 -0.563483 2.339676 46 1 0 3.246592 -0.509196 -1.553278 47 1 0 7.243619 -0.028657 1.341006 48 1 0 5.443848 0.029809 -2.569112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424507 0.000000 3 F 8.744977 4.687492 0.000000 4 O 4.501556 4.261924 6.303654 0.000000 5 N 4.899061 3.414317 6.055141 2.985070 0.000000 6 N 2.573649 5.380306 8.719172 3.124589 4.939472 7 N 5.808024 4.556858 6.340087 2.860976 1.360993 8 N 6.984756 4.549074 5.836464 4.801094 2.196850 9 N 9.350480 12.927972 15.822311 9.615692 11.427213 10 C 3.770702 2.880992 5.669162 1.411643 2.464685 11 C 2.837762 3.127089 6.376527 2.386400 3.822965 12 C 3.503163 2.908539 6.373510 2.405876 1.448601 13 C 4.962640 2.372094 4.139714 2.421451 2.835803 14 C 3.988612 4.125239 6.375053 2.814323 5.004014 15 C 1.756303 4.175797 7.839643 2.982686 4.313625 16 C 5.206312 1.357521 3.592462 3.735555 3.310543 17 C 6.201712 3.618048 3.614810 2.754920 3.623710 18 C 2.543538 6.287390 9.969039 4.344545 5.726548 19 C 6.527989 2.340643 2.347282 4.869456 4.339010 20 C 7.364107 4.114780 2.357727 4.143086 4.585171 21 C 5.761706 3.424132 5.733863 4.209803 1.345974 22 C 1.710804 6.009264 10.137254 5.033420 5.796700 23 C 7.476916 3.595440 1.343694 4.997519 4.860618 24 C 3.976326 7.674777 11.130178 5.174516 6.767865 25 C 6.932647 5.050718 6.174679 4.066193 2.089593 26 C 4.689397 8.730253 12.415348 6.490003 7.788793 27 C 4.984998 8.156031 11.108293 5.006501 7.045331 28 C 6.064284 10.020638 13.530094 7.445482 8.879896 29 C 6.297779 9.522917 12.336077 6.188798 8.233030 30 C 6.764825 10.386388 13.502846 7.323353 9.087325 31 C 8.183859 11.779035 14.765091 8.560723 10.357028 32 H 2.793187 2.388804 6.097613 3.302652 4.045343 33 H 3.174447 3.894025 7.418530 2.542775 2.078431 34 H 3.155210 2.314461 6.435543 3.353767 2.058519 35 H 4.440753 4.968256 6.906959 2.515539 5.196846 36 H 4.847199 3.928343 5.436130 3.117331 5.125961 37 H 3.965668 4.660839 7.073216 3.838188 5.918670 38 H 5.099589 4.559127 6.332676 0.973966 2.529028 39 H 6.395849 4.494979 4.500671 2.337526 3.883545 40 H 6.948290 2.579077 2.611053 5.840302 5.014484 41 H 8.316997 5.198232 2.598817 4.765885 5.405774 42 H 5.632552 2.984333 5.762717 4.855767 2.130928 43 H 2.444520 6.812416 11.094660 6.063087 6.585501 44 H 7.886337 6.053598 6.604140 4.670306 3.130572 45 H 4.406972 8.660042 12.625509 6.924854 7.890607 46 H 4.926208 7.572650 10.208610 4.169113 6.506365 47 H 6.758328 10.857065 14.510120 8.454452 9.719606 48 H 7.127285 10.031570 12.481228 6.410665 8.651301 6 7 8 9 10 6 N 0.000000 7 N 5.279653 0.000000 8 N 7.119892 2.269591 0.000000 9 N 7.619921 11.139796 13.281090 0.000000 10 C 3.257703 2.981588 4.402307 10.466436 0.000000 11 C 2.489379 4.477540 5.835645 10.056559 1.558385 12 C 3.654658 2.431117 3.608298 10.595920 1.545997 13 C 4.679679 3.328156 4.134398 11.883221 1.529518 14 C 2.976228 5.405969 6.876741 10.041078 2.541456 15 C 1.300923 4.945052 6.488124 8.878055 2.539166 16 C 5.547500 4.135788 4.249808 12.990384 2.566824 17 C 5.484110 3.633165 4.471194 12.255558 2.548201 18 C 1.377779 6.114886 7.900262 6.863782 4.426721 19 C 6.872058 5.022630 4.693582 14.277992 3.858939 20 C 6.819278 4.605101 4.895992 13.599718 3.841278 21 C 6.171182 2.211233 1.324906 12.719786 3.513115 22 C 2.318548 6.444600 7.932039 7.766234 4.747367 23 C 7.395624 5.194988 4.980991 14.530442 4.325478 24 C 2.452187 6.932987 8.882234 5.399946 5.564515 25 C 6.590954 1.328008 1.355485 12.331337 4.068599 26 C 3.742299 7.996433 9.860232 4.835595 6.806814 27 C 2.836022 6.968332 9.089913 4.836687 5.714434 28 C 4.878470 8.938657 10.893863 3.515206 7.933675 29 C 4.220577 8.027985 10.199148 3.515145 7.014767 30 C 5.078318 8.960531 11.057732 2.592985 8.032766 31 C 6.468732 10.132860 12.260387 1.169342 9.358355 32 H 3.324270 4.946262 5.916427 10.937779 2.137774 33 H 3.103767 2.718273 4.223797 9.640971 2.161171 34 H 4.057110 3.308805 3.924404 11.186173 2.202409 35 H 2.749554 5.343194 7.080182 9.268226 2.815292 36 H 4.022874 5.497114 6.755013 11.011623 2.758751 37 H 3.185012 6.416079 7.838017 10.017985 3.494514 38 H 3.845722 2.037756 4.125941 9.892016 1.933495 39 H 5.241989 3.563977 4.838309 11.545579 2.714673 40 H 7.613692 5.832353 5.190649 15.122993 4.720379 41 H 7.550964 5.204578 5.522776 13.996841 4.713188 42 H 6.473065 3.238585 2.155582 13.270860 3.897784 43 H 3.361526 7.264477 8.653049 7.725861 5.755195 44 H 7.320109 2.102254 2.148145 12.593268 4.909673 45 H 4.100786 8.252672 9.948711 5.638928 7.041126 46 H 2.458542 6.360801 8.523015 5.655835 4.996250 47 H 5.844608 9.814818 11.702965 3.496392 8.886543 48 H 4.852499 8.302691 10.534653 3.496000 7.390250 11 12 13 14 15 11 C 0.000000 12 C 2.545466 0.000000 13 C 2.524940 2.527397 0.000000 14 C 1.524841 3.896848 3.049624 0.000000 15 C 1.501294 2.897693 3.862527 2.487267 0.000000 16 C 3.176601 3.076950 1.395011 3.827295 4.501469 17 C 3.559328 3.649215 1.396597 3.589365 4.894164 18 C 3.667560 4.458380 5.895399 4.266330 2.218568 19 C 4.456263 4.380697 2.452186 4.847654 5.840577 20 C 4.739008 4.806922 2.440975 4.652159 6.153907 21 C 4.798375 2.532397 3.406350 5.983821 5.407080 22 C 3.907438 4.480983 6.148365 4.791832 2.435487 23 C 5.077014 5.075561 2.796027 5.167561 6.526845 24 C 4.931579 5.632452 7.048096 5.294523 3.579631 25 C 5.597859 3.472246 4.016920 6.503957 6.179678 26 C 6.159746 6.683218 8.310080 6.609540 4.722042 27 C 5.224496 6.029998 7.126917 5.283113 4.130022 28 C 7.354851 7.859008 9.433899 7.669538 5.972091 29 C 6.588099 7.309643 8.405609 6.555500 5.514329 30 C 7.547699 8.142894 9.485189 7.654395 6.312262 31 C 8.919237 9.480431 10.790654 8.950660 7.718748 32 H 1.096018 2.803663 2.642918 2.151817 2.110121 33 H 2.852350 1.093810 3.456356 4.183707 2.640996 34 H 2.732778 1.090746 2.895122 4.204777 3.049705 35 H 2.161185 4.179255 3.506027 1.090926 2.746187 36 H 2.167837 4.228571 2.674030 1.093009 3.441212 37 H 2.163482 4.700700 4.000990 1.092182 2.729417 38 H 3.221602 2.432228 2.694522 3.766152 3.741512 39 H 3.739840 3.894852 2.131108 3.587566 4.907710 40 H 5.174130 5.056583 3.427940 5.636751 6.491973 41 H 5.618736 5.720171 3.426252 5.352118 7.005802 42 H 4.940650 2.866580 3.709020 6.204630 5.547794 43 H 4.942950 5.333041 7.142073 5.843157 3.496116 44 H 6.457985 4.455402 4.811923 7.233562 7.034583 45 H 6.338029 6.753247 8.534398 6.951448 4.843552 46 H 4.578052 5.526697 6.324986 4.472525 3.730135 47 H 8.292565 8.712015 10.397695 8.665127 6.866553 48 H 7.057793 7.818331 8.694043 6.854605 6.150530 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653889 6.785352 0.000000 19 C 1.384989 2.785584 8.012447 0.000000 20 C 2.757497 1.391057 8.125199 2.427149 0.000000 21 C 3.399027 4.131233 6.917789 4.112324 4.745673 22 C 6.645597 7.238918 1.376678 8.006539 8.517633 23 C 2.366426 2.386010 8.639934 1.387430 1.386646 24 C 7.938696 7.779251 1.463962 9.285192 9.147435 25 C 4.562729 4.131822 7.411368 5.152754 4.763122 26 C 9.122160 9.109042 2.503590 10.488533 10.478983 27 C 8.191471 7.620028 2.481840 9.479093 8.979232 28 C 10.333691 10.122164 3.772647 11.689522 11.501062 29 C 9.518737 8.799613 3.758917 10.789109 10.146759 30 C 10.521133 9.992200 4.270816 11.835565 11.359079 31 C 11.870323 11.217242 5.694447 13.169441 12.572549 32 H 2.771301 3.856090 4.307696 4.001553 4.829614 33 H 4.134195 4.467268 3.692032 5.457968 5.719538 34 H 2.953359 4.201391 4.716114 4.239028 5.204117 35 H 4.544617 3.779669 4.081607 5.561909 4.936920 36 H 3.357023 2.962463 5.333607 4.140378 3.811111 37 H 4.560666 4.594537 4.286418 5.524523 5.548497 38 H 3.974852 2.858061 4.932649 5.022722 4.170012 39 H 3.352422 1.084785 6.559288 3.870325 2.148881 40 H 2.153668 3.868285 8.677598 1.082755 3.412664 41 H 3.841073 2.165449 8.884052 3.401889 1.083673 42 H 3.305174 4.624135 7.152821 3.949701 5.125222 43 H 7.558239 8.270725 2.221217 8.910856 9.537969 44 H 5.443811 4.661225 8.146314 5.908905 5.176167 45 H 9.206433 9.462810 2.733779 10.581832 10.813075 46 H 7.463064 6.700426 2.673443 8.698903 8.038789 47 H 11.246802 11.134118 4.648104 12.614316 12.514483 48 H 9.889681 8.921609 4.628624 11.101117 10.228732 21 22 23 24 25 21 C 0.000000 22 C 6.824630 0.000000 23 C 4.714871 8.827908 0.000000 24 C 8.019066 2.532347 9.799574 0.000000 25 C 2.087297 7.662500 5.218634 8.236292 0.000000 26 C 8.982841 3.011206 11.079913 1.404410 9.261537 27 C 8.365729 3.777777 9.800778 1.403904 8.272646 28 C 10.106098 4.393955 12.196942 2.426290 10.190014 29 C 9.559868 4.954418 11.042511 2.426417 9.296421 30 C 10.377191 5.211018 12.189032 2.806962 10.213640 31 C 11.650159 6.610260 13.463173 4.230604 11.351858 32 H 4.769708 4.221149 4.861150 5.680602 5.927296 33 H 3.262331 3.774889 6.107300 4.761386 3.893054 34 H 2.650738 4.425793 5.191593 6.025252 4.134990 35 H 6.310697 4.896759 5.695592 4.863087 6.503067 36 H 5.951689 5.809912 4.302839 6.362194 6.445389 37 H 6.866104 4.715504 5.934953 5.296975 7.529207 38 H 3.741745 5.586492 5.067183 5.676226 3.228799 39 H 4.616530 7.203194 3.373874 7.385915 4.194219 40 H 4.578109 8.525143 2.162744 10.011699 5.861710 41 H 5.571280 9.383275 2.144650 9.808316 5.259970 42 H 1.081430 6.864852 4.812506 8.363092 3.148420 43 H 7.538602 1.080720 9.795566 2.938457 8.438863 44 H 3.131763 8.506039 5.763155 8.845670 1.080982 45 H 8.995367 2.704017 11.293951 2.164095 9.481795 46 H 7.842739 4.050068 8.921743 2.147703 7.664525 47 H 10.904312 5.050966 13.173186 3.409812 11.038598 48 H 9.993003 5.899746 11.223323 3.410220 9.538135 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413547 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451338 2.451124 1.423643 32 H 6.801960 6.137738 8.069464 7.516036 8.390643 33 H 5.742492 5.216772 6.887413 6.454270 7.205148 34 H 6.971799 6.616500 8.235077 7.935997 8.671255 35 H 6.239840 4.593134 7.167709 5.783744 6.980459 36 H 7.689992 6.282768 8.736606 7.521580 8.670983 37 H 6.526377 5.378703 7.589458 6.623788 7.639701 38 H 6.927720 5.482800 7.829153 6.578798 7.684045 39 H 8.744241 7.052943 9.651370 8.142728 9.391215 40 H 11.158585 10.308346 12.406365 11.644500 12.638336 41 H 11.167026 9.506368 12.115258 10.596474 11.863348 42 H 9.269397 8.850716 10.468103 10.098355 10.855386 43 H 2.894855 4.318149 4.228103 5.310785 5.281852 44 H 9.870502 8.750471 10.700523 9.672260 10.616371 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409796 2.159240 48 H 3.873439 2.147828 3.409827 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786167 0.000000 33 H 8.530978 3.315228 0.000000 34 H 10.047078 2.567207 1.776822 0.000000 35 H 8.214200 3.060513 4.280251 4.712562 0.000000 36 H 9.940678 2.497783 4.738660 4.516090 1.773323 37 H 8.930793 2.487942 4.910568 4.842842 1.770695 38 H 8.870521 4.030634 2.557357 3.492485 3.461173 39 H 10.549666 4.305679 4.500240 4.653849 3.453443 40 H 13.997656 4.536001 6.138883 4.709521 6.446190 41 H 13.014115 5.804627 6.568207 6.207186 5.488188 42 H 12.172457 4.674200 3.657374 2.545496 6.692568 43 H 6.609614 5.157801 4.583578 5.180776 5.961902 44 H 11.671845 6.869492 4.780986 5.186961 7.117245 45 H 4.580365 6.830518 5.824394 6.882676 6.739033 46 H 4.594839 5.572523 4.840382 6.201815 3.669534 47 H 2.673761 8.947238 7.716835 9.024037 8.208552 48 H 2.673193 8.047494 7.021802 8.535913 5.966348 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964363 4.802806 0.000000 39 H 3.107988 4.641813 2.385883 0.000000 40 H 4.956462 6.190347 5.998997 4.952997 0.000000 41 H 4.475317 6.242074 4.722696 2.500232 4.299877 42 H 6.160983 6.978187 4.551806 5.273529 4.177865 43 H 6.856571 5.697673 6.559354 8.254832 9.363567 44 H 7.137232 8.291125 3.750952 4.562961 6.646456 45 H 8.032313 6.815367 7.360433 9.209351 11.165683 46 H 5.408035 4.678806 4.694878 6.081990 9.576655 47 H 9.741969 8.543621 8.813215 10.689344 13.294466 48 H 7.738168 6.975500 6.762334 8.164592 12.010667 41 42 43 44 45 41 H 0.000000 42 H 6.039897 0.000000 43 H 10.422509 7.513075 0.000000 44 H 5.471063 4.164745 9.284380 0.000000 45 H 11.575489 9.169049 2.216949 10.164447 0.000000 46 H 8.516731 8.377318 4.798564 8.118699 4.297204 47 H 13.151468 11.225577 4.672040 11.553846 2.455237 48 H 10.573351 10.608233 6.336071 9.815622 4.958976 46 47 48 46 H 0.000000 47 H 4.958228 0.000000 48 H 2.479996 4.304835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935933 0.0606233 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3327609700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1629 1465. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1352 250. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 1 cycles NFock= 1 Conv=0.93D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000546 -0.000004390 -0.000002082 2 9 -0.000000350 -0.000003166 -0.000002363 3 9 0.000000370 0.000002191 -0.000003094 4 8 0.000000261 0.000002002 0.000000706 5 7 -0.000000213 -0.000001586 0.000002963 6 7 0.000000043 -0.000000251 -0.000001161 7 7 -0.000000168 0.000000317 0.000004462 8 7 -0.000000394 -0.000001616 0.000005063 9 7 0.000000377 0.000003363 0.000003238 10 6 0.000000003 0.000000088 -0.000000425 11 6 0.000000000 -0.000000504 -0.000002576 12 6 -0.000000296 -0.000001980 0.000001283 13 6 0.000000099 0.000000647 -0.000001181 14 6 0.000000329 0.000001581 -0.000004097 15 6 -0.000000127 -0.000001497 -0.000001931 16 6 -0.000000032 -0.000000965 -0.000002123 17 6 0.000000392 0.000002835 -0.000000883 18 6 -0.000000190 -0.000001663 -0.000000720 19 6 -0.000000014 -0.000000530 -0.000002748 20 6 0.000000547 0.000003402 -0.000001519 21 6 -0.000000538 -0.000002741 0.000003570 22 6 -0.000000483 -0.000003955 -0.000001161 23 6 0.000000301 0.000001705 -0.000002504 24 6 -0.000000112 -0.000000621 0.000000101 25 6 -0.000000045 0.000000032 0.000005646 26 6 -0.000000352 -0.000001950 0.000000637 27 6 0.000000241 0.000001758 0.000000503 28 6 -0.000000148 -0.000000929 0.000001471 29 6 0.000000279 0.000002773 0.000001263 30 6 0.000000116 0.000001448 0.000001719 31 6 0.000000278 0.000002495 0.000002551 32 1 -0.000000153 -0.000001825 -0.000003495 33 1 -0.000000344 -0.000002072 0.000002069 34 1 -0.000000494 -0.000003581 0.000000446 35 1 0.000000486 0.000002915 -0.000003176 36 1 0.000000445 0.000002274 -0.000004587 37 1 0.000000320 0.000001137 -0.000005647 38 1 0.000000223 0.000002059 0.000002232 39 1 0.000000541 0.000004122 -0.000000136 40 1 -0.000000155 -0.000001843 -0.000003483 41 1 0.000000726 0.000005104 -0.000001307 42 1 -0.000000669 -0.000004248 0.000002578 43 1 -0.000000701 -0.000005356 -0.000000904 44 1 -0.000000023 0.000001352 0.000006974 45 1 -0.000000514 -0.000003773 0.000000406 46 1 0.000000395 0.000002781 0.000000090 47 1 -0.000000296 -0.000001959 0.000001828 48 1 0.000000586 0.000004619 0.000001504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006974 RMS 0.000002181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000019 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 Trust test= 0.00D+00 RLast= 6.27D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00117 0.00222 0.00286 0.00491 0.00536 Eigenvalues --- 0.00586 0.00988 0.01332 0.01477 0.01507 Eigenvalues --- 0.01556 0.01805 0.01902 0.02031 0.02043 Eigenvalues --- 0.02114 0.02121 0.02131 0.02149 0.02171 Eigenvalues --- 0.02173 0.02198 0.02207 0.02212 0.02230 Eigenvalues --- 0.02241 0.02257 0.02266 0.02276 0.02427 Eigenvalues --- 0.02469 0.02512 0.02946 0.03291 0.03951 Eigenvalues --- 0.04808 0.05030 0.05251 0.05489 0.05634 Eigenvalues --- 0.05669 0.05885 0.05926 0.06162 0.06976 Eigenvalues --- 0.08050 0.08176 0.08460 0.09347 0.12598 Eigenvalues --- 0.14539 0.15666 0.15825 0.15995 0.15997 Eigenvalues --- 0.16000 0.16002 0.16008 0.16012 0.16021 Eigenvalues --- 0.16039 0.16067 0.16164 0.16356 0.17053 Eigenvalues --- 0.17877 0.19476 0.19797 0.21007 0.21915 Eigenvalues --- 0.22586 0.22823 0.23388 0.23878 0.24056 Eigenvalues --- 0.24162 0.24314 0.24671 0.24951 0.24970 Eigenvalues --- 0.24985 0.25461 0.25747 0.26044 0.26888 Eigenvalues --- 0.27633 0.27985 0.29570 0.30345 0.32096 Eigenvalues --- 0.32202 0.33095 0.34077 0.34264 0.34380 Eigenvalues --- 0.34508 0.34555 0.34595 0.34894 0.35308 Eigenvalues --- 0.35360 0.35396 0.35442 0.35545 0.35630 Eigenvalues --- 0.35668 0.35815 0.35926 0.36108 0.36655 Eigenvalues --- 0.37517 0.41499 0.41822 0.42164 0.42429 Eigenvalues --- 0.43478 0.43956 0.45069 0.45272 0.45762 Eigenvalues --- 0.46696 0.46904 0.47103 0.47333 0.47392 Eigenvalues --- 0.47923 0.48683 0.49360 0.50439 0.50999 Eigenvalues --- 0.52192 0.53281 0.54499 0.55517 0.59194 Eigenvalues --- 0.61855 0.63430 1.22345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.25067273D-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= 1.17448590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 0.00000 0.00000 0.00000 0.00000 3.31893 R2 3.23295 0.00000 0.00000 0.00000 0.00000 3.23295 R3 2.56534 0.00000 0.00000 0.00000 0.00000 2.56534 R4 2.53921 0.00000 0.00000 0.00000 0.00000 2.53921 R5 2.66762 -0.00000 0.00000 -0.00000 -0.00000 2.66762 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57190 0.00000 0.00000 0.00000 0.00000 2.57190 R8 2.73746 0.00000 0.00000 0.00000 0.00000 2.73746 R9 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R10 2.45839 0.00000 0.00000 0.00000 0.00000 2.45839 R11 2.60363 -0.00000 0.00000 -0.00000 -0.00000 2.60363 R12 2.50957 -0.00000 0.00000 -0.00000 -0.00000 2.50957 R13 2.50371 0.00000 0.00000 0.00000 0.00000 2.50371 R14 2.56149 0.00000 0.00000 0.00000 0.00000 2.56149 R15 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 R16 2.94492 0.00000 0.00000 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-0.00155 D103 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D104 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D105 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D106 0.00229 0.00000 0.00000 -0.00000 -0.00000 0.00228 D107 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D108 -3.13964 0.00000 0.00000 -0.00000 -0.00000 -3.13964 D109 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D110 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D111 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D112 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D113 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D114 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D115 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D116 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D117 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D118 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D121 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D122 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D123 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.534644D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758132 -1.461497 2.590179 2 9 0 -3.559831 -1.035961 1.723938 3 9 0 -6.950506 -0.992192 -1.512416 4 8 0 -0.808638 0.392199 -1.201004 5 7 0 -2.250440 1.997199 0.861960 6 7 0 1.599331 -1.025359 0.197307 7 7 0 -2.027247 2.788611 -0.222547 8 7 0 -3.931176 3.411751 0.844126 9 7 0 8.790207 0.597604 -1.731552 10 6 0 -1.522901 -0.147844 -0.109712 11 6 0 -0.843113 -1.503829 0.247719 12 6 0 -1.422201 0.829620 1.083825 13 6 0 -2.986266 -0.387591 -0.484560 14 6 0 -0.759059 -2.412509 -0.973910 15 6 0 0.515600 -1.312840 0.857066 16 6 0 -3.939058 -0.818671 0.438701 17 6 0 -3.441163 -0.170001 -1.786945 18 6 0 2.687845 -0.897229 1.032169 19 6 0 -5.272380 -1.028819 0.128402 20 6 0 -4.768619 -0.368611 -2.152257 21 6 0 -3.391853 2.374415 1.467377 22 6 0 2.414657 -1.097107 2.366583 23 6 0 -5.662828 -0.795950 -1.182432 24 6 0 3.995919 -0.576528 0.458340 25 6 0 -3.064382 3.616824 -0.177613 26 6 0 5.137628 -0.435954 1.264011 27 6 0 4.126780 -0.403066 -0.928647 28 6 0 6.368425 -0.134558 0.708855 29 6 0 5.353367 -0.101589 -1.495953 30 6 0 6.487467 0.035256 -0.680495 31 6 0 7.751764 0.344275 -1.257398 32 1 0 -1.483462 -1.972234 1.003896 33 1 0 -0.381309 1.148962 1.188642 34 1 0 -1.746028 0.371080 2.019028 35 1 0 -0.116230 -1.966651 -1.734239 36 1 0 -1.750221 -2.572452 -1.405979 37 1 0 -0.344100 -3.384458 -0.698258 38 1 0 -1.063846 1.329649 -1.269319 39 1 0 -2.719607 0.159464 -2.526923 40 1 0 -5.976161 -1.358939 0.882108 41 1 0 -5.110175 -0.197539 -3.166368 42 1 0 -3.773559 1.874730 2.347210 43 1 0 3.088281 -1.060491 3.210884 44 1 0 -3.186865 4.401172 -0.911315 45 1 0 5.065368 -0.563520 2.339674 46 1 0 3.246584 -0.509161 -1.553273 47 1 0 7.243625 -0.028690 1.341003 48 1 0 5.443840 0.029847 -2.569107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424507 0.000000 3 F 8.744977 4.687492 0.000000 4 O 4.501557 4.261924 6.303655 0.000000 5 N 4.899064 3.414319 6.055142 2.985070 0.000000 6 N 2.573649 5.380304 8.719172 3.124589 4.939469 7 N 5.808027 4.556860 6.340088 2.860975 1.360993 8 N 6.984759 4.549078 5.836468 4.801094 2.196850 9 N 9.350480 12.927970 15.822310 9.615690 11.427207 10 C 3.770704 2.880992 5.669162 1.411643 2.464685 11 C 2.837763 3.127088 6.376527 2.386400 3.822965 12 C 3.503166 2.908540 6.373510 2.405876 1.448601 13 C 4.962641 2.372094 4.139714 2.421452 2.835803 14 C 3.988611 4.125239 6.375053 2.814323 5.004014 15 C 1.756303 4.175796 7.839643 2.982686 4.313625 16 C 5.206312 1.357521 3.592462 3.735555 3.310545 17 C 6.201713 3.618048 3.614810 2.754920 3.623710 18 C 2.543538 6.287389 9.969039 4.344546 5.726548 19 C 6.527988 2.340643 2.347282 4.869457 4.339011 20 C 7.364107 4.114780 2.357727 4.143087 4.585171 21 C 5.761708 3.424136 5.733866 4.209803 1.345974 22 C 1.710804 6.009263 10.137254 5.033422 5.796702 23 C 7.476916 3.595440 1.343694 4.997520 4.860619 24 C 3.976326 7.674775 11.130178 5.174516 6.767863 25 C 6.932650 5.050721 6.174682 4.066192 2.089593 26 C 4.689397 8.730254 12.415351 6.490009 7.788802 27 C 4.984998 8.156026 11.108291 5.006493 7.045316 28 C 6.064283 10.020638 13.530096 7.445486 8.879902 29 C 6.297779 9.522913 12.336075 6.188790 8.233016 30 C 6.764825 10.386386 13.502846 7.323352 9.087321 31 C 8.183859 11.779033 14.765091 8.560722 10.357023 32 H 2.793186 2.388802 6.097612 3.302652 4.045343 33 H 3.174450 3.894025 7.418531 2.542775 2.078431 34 H 3.155213 2.314461 6.435542 3.353766 2.058519 35 H 4.440752 4.968256 6.906960 2.515540 5.196846 36 H 4.847198 3.928343 5.436130 3.117330 5.125961 37 H 3.965666 4.660837 7.073216 3.838188 5.918670 38 H 5.099590 4.559127 6.332677 0.973966 2.529027 39 H 6.395851 4.494979 4.500671 2.337526 3.883544 40 H 6.948289 2.579077 2.611053 5.840302 5.014486 41 H 8.316997 5.198232 2.598817 4.765886 5.405774 42 H 5.632555 2.984338 5.762720 4.855768 2.130929 43 H 2.444520 6.812416 11.094660 6.063088 6.585504 44 H 7.886340 6.053601 6.604142 4.670306 3.130572 45 H 4.406972 8.660046 12.625513 6.924864 7.890625 46 H 4.926208 7.572643 10.208605 4.169096 6.506340 47 H 6.758328 10.857067 14.510124 8.454459 9.719618 48 H 7.127285 10.031564 12.481224 6.410653 8.651279 6 7 8 9 10 6 N 0.000000 7 N 5.279650 0.000000 8 N 7.119890 2.269591 0.000000 9 N 7.619921 11.139789 13.281082 0.000000 10 C 3.257703 2.981587 4.402308 10.466434 0.000000 11 C 2.489379 4.477539 5.835645 10.056559 1.558385 12 C 3.654657 2.431118 3.608298 10.595917 1.545997 13 C 4.679678 3.328156 4.134399 11.883220 1.529518 14 C 2.976228 5.405968 6.876742 10.041079 2.541456 15 C 1.300923 4.945051 6.488124 8.878055 2.539166 16 C 5.547499 4.135789 4.249811 12.990382 2.566824 17 C 5.484111 3.633164 4.471195 12.255558 2.548201 18 C 1.377779 6.114885 7.900261 6.863782 4.426721 19 C 6.872057 5.022632 4.693586 14.277991 3.858939 20 C 6.819279 4.605101 4.895994 13.599718 3.841278 21 C 6.171180 2.211233 1.324906 12.719779 3.513116 22 C 2.318548 6.444603 7.932041 7.766234 4.747368 23 C 7.395624 5.194989 4.980994 14.530442 4.325479 24 C 2.452187 6.932985 8.882231 5.399946 5.564515 25 C 6.590952 1.328008 1.355485 12.331330 4.068599 26 C 3.742299 7.996443 9.860241 4.835595 6.806818 27 C 2.836022 6.968316 9.089896 4.836687 5.714428 28 C 4.878469 8.938665 10.893870 3.515206 7.933678 29 C 4.220577 8.027969 10.199131 3.515145 7.014761 30 C 5.078318 8.960526 11.057727 2.592985 8.032765 31 C 6.468732 10.132855 12.260380 1.169342 9.358353 32 H 3.324270 4.946262 5.916428 10.937780 2.137774 33 H 3.103764 2.718273 4.223797 9.640967 2.161171 34 H 4.057109 3.308805 3.924404 11.186170 2.202408 35 H 2.749554 5.343193 7.080183 9.268227 2.815292 36 H 4.022875 5.497113 6.755014 11.011624 2.758751 37 H 3.185014 6.416079 7.838018 10.017988 3.494514 38 H 3.845720 2.037754 4.125940 9.892013 1.933495 39 H 5.241990 3.563976 4.838309 11.545579 2.714673 40 H 7.613692 5.832354 5.190654 15.122992 4.720379 41 H 7.550964 5.204577 5.522777 13.996841 4.713189 42 H 6.473063 3.238585 2.155582 13.270854 3.897786 43 H 3.361526 7.264479 8.653050 7.725860 5.755197 44 H 7.320106 2.102254 2.148145 12.593259 4.909673 45 H 4.100786 8.252693 9.948731 5.638928 7.041134 46 H 2.458542 6.360772 8.522987 5.655835 4.996239 47 H 5.844608 9.814832 11.702979 3.496391 8.886549 48 H 4.852499 8.302665 10.534627 3.496001 7.390241 11 12 13 14 15 11 C 0.000000 12 C 2.545466 0.000000 13 C 2.524940 2.527396 0.000000 14 C 1.524841 3.896848 3.049624 0.000000 15 C 1.501294 2.897693 3.862527 2.487268 0.000000 16 C 3.176601 3.076950 1.395011 3.827295 4.501468 17 C 3.559328 3.649215 1.396597 3.589366 4.894165 18 C 3.667560 4.458381 5.895400 4.266330 2.218568 19 C 4.456263 4.380697 2.452186 4.847655 5.840576 20 C 4.739009 4.806922 2.440975 4.652160 6.153907 21 C 4.798376 2.532397 3.406352 5.983822 5.407081 22 C 3.907438 4.480985 6.148366 4.791831 2.435487 23 C 5.077014 5.075561 2.796027 5.167562 6.526845 24 C 4.931579 5.632451 7.048096 5.294523 3.579631 25 C 5.597859 3.472246 4.016921 6.503957 6.179678 26 C 6.159746 6.683225 8.310084 6.609537 4.722042 27 C 5.224496 6.029987 7.126912 5.283118 4.130022 28 C 7.354851 7.859013 9.433902 7.669536 5.972091 29 C 6.588098 7.309633 8.405605 6.555504 5.514329 30 C 7.547699 8.142891 9.485188 7.654396 6.312262 31 C 8.919236 9.480428 10.790653 8.950661 7.718747 32 H 1.096018 2.803663 2.642918 2.151817 2.110121 33 H 2.852349 1.093810 3.456356 4.183706 2.640996 34 H 2.732778 1.090746 2.895121 4.204777 3.049705 35 H 2.161185 4.179255 3.506028 1.090926 2.746187 36 H 2.167837 4.228571 2.674030 1.093009 3.441212 37 H 2.163482 4.700700 4.000990 1.092182 2.729418 38 H 3.221602 2.432228 2.694523 3.766152 3.741512 39 H 3.739840 3.894852 2.131108 3.587568 4.907711 40 H 5.174130 5.056583 3.427940 5.636751 6.491973 41 H 5.618736 5.720170 3.426252 5.352119 7.005802 42 H 4.940651 2.866580 3.709023 6.204632 5.547794 43 H 4.942950 5.333043 7.142074 5.843156 3.496116 44 H 6.457985 4.455402 4.811924 7.233561 7.034583 45 H 6.338029 6.753262 8.534404 6.951442 4.843552 46 H 4.578051 5.526678 6.324977 4.472535 3.730135 47 H 8.292565 8.712025 10.397700 8.665123 6.866553 48 H 7.057793 7.818315 8.694036 6.854612 6.150529 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653888 6.785353 0.000000 19 C 1.384989 2.785584 8.012447 0.000000 20 C 2.757497 1.391057 8.125200 2.427149 0.000000 21 C 3.399030 4.131234 6.917789 4.112328 4.745675 22 C 6.645597 7.238919 1.376678 8.006539 8.517634 23 C 2.366426 2.386010 8.639934 1.387431 1.386646 24 C 7.938695 7.779251 1.463962 9.285192 9.147435 25 C 4.562731 4.131822 7.411368 5.152757 4.763123 26 C 9.122163 9.109046 2.503590 10.488535 10.478987 27 C 8.191466 7.620024 2.481840 9.479089 8.979229 28 C 10.333693 10.122168 3.772647 11.689524 11.501065 29 C 9.518733 8.799609 3.758917 10.789105 10.146756 30 C 10.521132 9.992200 4.270816 11.835564 11.359079 31 C 11.870321 11.217242 5.694447 13.169440 12.572549 32 H 2.771300 3.856090 4.307696 4.001552 4.829614 33 H 4.134195 4.467268 3.692031 5.457968 5.719539 34 H 2.953358 4.201390 4.716114 4.239027 5.204116 35 H 4.544617 3.779671 4.081607 5.561910 4.936922 36 H 3.357023 2.962464 5.333607 4.140378 3.811112 37 H 4.560665 4.594538 4.286418 5.524522 5.548497 38 H 3.974853 2.858062 4.932649 5.022723 4.170013 39 H 3.352422 1.084785 6.559289 3.870325 2.148881 40 H 2.153668 3.868285 8.677597 1.082755 3.412664 41 H 3.841073 2.165449 8.884053 3.401889 1.083673 42 H 3.305179 4.624137 7.152821 3.949706 5.125225 43 H 7.558239 8.270726 2.221217 8.910856 9.537970 44 H 5.443813 4.661225 8.146313 5.908908 5.176168 45 H 9.206438 9.462817 2.733778 10.581837 10.813082 46 H 7.463056 6.700417 2.673442 8.698897 8.038782 47 H 11.246805 11.134124 4.648104 12.614319 12.514489 48 H 9.889675 8.921602 4.628624 11.101112 10.228727 21 22 23 24 25 21 C 0.000000 22 C 6.824632 0.000000 23 C 4.714873 8.827909 0.000000 24 C 8.019064 2.532347 9.799575 0.000000 25 C 2.087297 7.662503 5.218636 8.236290 0.000000 26 C 8.982850 3.011205 11.079916 1.404410 9.261547 27 C 8.365714 3.777777 9.800775 1.403904 8.272628 28 C 10.106104 4.393955 12.196944 2.426290 10.190021 29 C 9.559854 4.954418 11.042508 2.426417 9.296403 30 C 10.377186 5.211018 12.189032 2.806962 10.213635 31 C 11.650153 6.610260 13.463172 4.230604 11.351851 32 H 4.769709 4.221149 4.861149 5.680602 5.927296 33 H 3.262331 3.774891 6.107300 4.761384 3.893054 34 H 2.650738 4.425796 5.191592 6.025251 4.134990 35 H 6.310698 4.896758 5.695593 4.863087 6.503067 36 H 5.951691 5.809912 4.302839 6.362194 6.445389 37 H 6.866105 4.715503 5.934953 5.296976 7.529207 38 H 3.741745 5.586494 5.067184 5.676225 3.228798 39 H 4.616530 7.203196 3.373873 7.385916 4.194218 40 H 4.578113 8.525142 2.162744 10.011699 5.861714 41 H 5.571281 9.383276 2.144650 9.808317 5.259971 42 H 1.081430 6.864854 4.812509 8.363090 3.148421 43 H 7.538603 1.080720 9.795567 2.938456 8.438866 44 H 3.131763 8.506041 5.763157 8.845668 1.080982 45 H 8.995385 2.704017 11.293956 2.164095 9.481816 46 H 7.842715 4.050068 8.921737 2.147703 7.664495 47 H 10.904324 5.050966 13.173190 3.409812 11.038613 48 H 9.992981 5.899746 11.223318 3.410220 9.538107 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413547 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451338 2.451124 1.423643 32 H 6.801960 6.137738 8.069463 7.516036 8.390643 33 H 5.742501 5.216759 6.887419 6.454258 7.205144 34 H 6.971806 6.616492 8.235081 7.935989 8.671253 35 H 6.239837 4.593138 7.167707 5.783747 6.980460 36 H 7.689989 6.282772 8.736604 7.521584 8.670984 37 H 6.526371 5.378713 7.589454 6.623797 7.639703 38 H 6.927727 5.482788 7.829159 6.578787 7.684042 39 H 8.744246 7.052938 9.651374 8.142724 9.391215 40 H 11.158586 10.308343 12.406366 11.644497 12.638335 41 H 11.167030 9.506365 12.115262 10.596471 11.863349 42 H 9.269404 8.850704 10.468108 10.098343 10.855382 43 H 2.894855 4.318149 4.228102 5.310784 5.281852 44 H 9.870513 8.750452 10.700531 9.672240 10.616365 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409796 2.159240 48 H 3.873439 2.147828 3.409827 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786167 0.000000 33 H 8.530974 3.315228 0.000000 34 H 10.047076 2.567208 1.776822 0.000000 35 H 8.214200 3.060513 4.280250 4.712562 0.000000 36 H 9.940679 2.497783 4.738660 4.516090 1.773323 37 H 8.930795 2.487942 4.910568 4.842842 1.770695 38 H 8.870518 4.030634 2.557357 3.492485 3.461173 39 H 10.549666 4.305679 4.500240 4.653848 3.453445 40 H 13.997655 4.536001 6.138884 4.709520 6.446190 41 H 13.014115 5.804627 6.568207 6.207185 5.488190 42 H 12.172451 4.674203 3.657373 2.545496 6.692570 43 H 6.609614 5.157801 4.583580 5.180778 5.961901 44 H 11.671838 6.869492 4.780986 5.186961 7.117245 45 H 4.580365 6.830517 5.824411 6.882689 6.739028 46 H 4.594839 5.572524 4.840359 6.201800 3.669542 47 H 2.673761 8.947237 7.716845 9.024045 8.208549 48 H 2.673193 8.047496 7.021784 8.535901 5.966354 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964363 4.802806 0.000000 39 H 3.107988 4.641814 2.385884 0.000000 40 H 4.956463 6.190347 5.998998 4.952997 0.000000 41 H 4.475318 6.242074 4.722697 2.500231 4.299877 42 H 6.160986 6.978190 4.551806 5.273530 4.177870 43 H 6.856570 5.697671 6.559356 8.254834 9.363566 44 H 7.137231 8.291125 3.750951 4.562960 6.646459 45 H 8.032308 6.815355 7.360447 9.209359 11.165686 46 H 5.408042 4.678824 4.694855 6.081980 9.576649 47 H 9.741966 8.543614 8.813225 10.689351 13.294468 48 H 7.738173 6.975514 6.762315 8.164584 12.010662 41 42 43 44 45 41 H 0.000000 42 H 6.039899 0.000000 43 H 10.422510 7.513076 0.000000 44 H 5.471063 4.164745 9.284382 0.000000 45 H 11.575496 9.169065 2.216949 10.164470 0.000000 46 H 8.516725 8.377297 4.798564 8.118667 4.297204 47 H 13.151474 11.225587 4.672040 11.553862 2.455237 48 H 10.573346 10.608214 6.336070 9.815591 4.958976 46 47 48 46 H 0.000000 47 H 4.958228 0.000000 48 H 2.479996 4.304836 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935931 0.0606233 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3327191459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1629 1465. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2052 113. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 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 -0.000000504 -0.000004429 -0.000002185 2 9 -0.000000368 -0.000003140 -0.000002416 3 9 0.000000394 0.000002197 -0.000003097 4 8 0.000000241 0.000001936 0.000000653 5 7 -0.000000394 -0.000001676 0.000003249 6 7 -0.000000109 -0.000000331 -0.000001225 7 7 0.000000009 0.000000203 0.000004442 8 7 -0.000000313 -0.000001732 0.000005135 9 7 0.000000338 0.000003345 0.000003240 10 6 0.000000028 0.000000064 -0.000000378 11 6 0.000000041 -0.000000485 -0.000002521 12 6 -0.000000275 -0.000001974 0.000001268 13 6 0.000000134 0.000000641 -0.000001111 14 6 0.000000340 0.000001587 -0.000004078 15 6 -0.000000190 -0.000001460 -0.000001904 16 6 -0.000000100 -0.000000991 -0.000002080 17 6 0.000000422 0.000002840 -0.000000887 18 6 -0.000000166 -0.000001664 -0.000000662 19 6 0.000000030 -0.000000507 -0.000002794 20 6 0.000000467 0.000003388 -0.000001542 21 6 -0.000000456 -0.000002617 0.000003341 22 6 -0.000000555 -0.000003951 -0.000001050 23 6 0.000000311 0.000001688 -0.000002411 24 6 -0.000000073 -0.000000607 0.000000141 25 6 -0.000000322 0.000000173 0.000005728 26 6 -0.000000174 -0.000001923 0.000000648 27 6 0.000000229 0.000001766 0.000000399 28 6 -0.000000175 -0.000000918 0.000001338 29 6 0.000000442 0.000002802 0.000001288 30 6 0.000000176 0.000001447 0.000001772 31 6 0.000000183 0.000002484 0.000002626 32 1 -0.000000135 -0.000001811 -0.000003518 33 1 -0.000000339 -0.000002084 0.000002068 34 1 -0.000000494 -0.000003544 0.000000412 35 1 0.000000488 0.000002913 -0.000003189 36 1 0.000000439 0.000002271 -0.000004590 37 1 0.000000318 0.000001139 -0.000005655 38 1 0.000000199 0.000002097 0.000002213 39 1 0.000000588 0.000004151 -0.000000175 40 1 -0.000000133 -0.000001833 -0.000003501 41 1 0.000000730 0.000005108 -0.000001322 42 1 -0.000000614 -0.000004213 0.000002470 43 1 -0.000000689 -0.000005348 -0.000000892 44 1 -0.000000008 0.000001351 0.000006966 45 1 -0.000000524 -0.000003760 0.000000406 46 1 0.000000348 0.000002762 0.000000062 47 1 -0.000000350 -0.000001961 0.000001809 48 1 0.000000566 0.000004605 0.000001509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006966 RMS 0.000002180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000026 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 Trust test= 0.00D+00 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00117 0.00215 0.00291 0.00493 0.00535 Eigenvalues --- 0.00589 0.00989 0.01331 0.01477 0.01508 Eigenvalues --- 0.01554 0.01805 0.01903 0.02031 0.02043 Eigenvalues --- 0.02114 0.02121 0.02131 0.02149 0.02171 Eigenvalues --- 0.02173 0.02198 0.02207 0.02212 0.02230 Eigenvalues --- 0.02241 0.02257 0.02266 0.02276 0.02426 Eigenvalues --- 0.02469 0.02514 0.02947 0.03314 0.03953 Eigenvalues --- 0.04815 0.05037 0.05267 0.05492 0.05634 Eigenvalues --- 0.05670 0.05893 0.05945 0.06168 0.06980 Eigenvalues --- 0.08059 0.08185 0.08472 0.09348 0.12607 Eigenvalues --- 0.14529 0.15670 0.15822 0.15994 0.15997 Eigenvalues --- 0.16000 0.16002 0.16008 0.16012 0.16021 Eigenvalues --- 0.16041 0.16069 0.16168 0.16362 0.17062 Eigenvalues --- 0.17834 0.19482 0.19808 0.20999 0.21913 Eigenvalues --- 0.22590 0.22827 0.23385 0.23866 0.24051 Eigenvalues --- 0.24155 0.24310 0.24673 0.24953 0.24970 Eigenvalues --- 0.24984 0.25462 0.25753 0.26046 0.26889 Eigenvalues --- 0.27632 0.28013 0.29572 0.30355 0.32062 Eigenvalues --- 0.32165 0.33097 0.34078 0.34267 0.34379 Eigenvalues --- 0.34508 0.34554 0.34600 0.34894 0.35309 Eigenvalues --- 0.35360 0.35393 0.35441 0.35546 0.35619 Eigenvalues --- 0.35664 0.35816 0.35927 0.36100 0.36696 Eigenvalues --- 0.37555 0.41520 0.41916 0.42156 0.42405 Eigenvalues --- 0.43443 0.43955 0.45072 0.45271 0.45766 Eigenvalues --- 0.46699 0.46906 0.47076 0.47343 0.47401 Eigenvalues --- 0.47932 0.48694 0.49382 0.50616 0.50997 Eigenvalues --- 0.52190 0.53272 0.54490 0.55529 0.59246 Eigenvalues --- 0.61859 0.63437 1.22341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.17054094D-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= 1.16936914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 -0.00000 0.00000 -0.00000 -0.00000 3.31893 R2 3.23295 -0.00000 0.00000 -0.00000 -0.00000 3.23295 R3 2.56534 -0.00000 0.00000 -0.00000 -0.00000 2.56534 R4 2.53921 -0.00000 0.00000 0.00000 0.00000 2.53921 R5 2.66762 0.00000 0.00000 0.00000 0.00000 2.66762 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57190 0.00000 0.00000 0.00000 0.00000 2.57190 R8 2.73746 0.00000 0.00000 0.00000 0.00000 2.73746 R9 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R10 2.45839 -0.00000 0.00000 -0.00000 -0.00000 2.45839 R11 2.60363 0.00000 0.00000 0.00000 0.00000 2.60363 R12 2.50957 0.00000 0.00000 0.00000 0.00000 2.50957 R13 2.50371 -0.00000 0.00000 -0.00000 -0.00000 2.50371 R14 2.56149 -0.00000 0.00000 -0.00000 -0.00000 2.56149 R15 2.20974 -0.00000 0.00000 -0.00000 -0.00000 2.20974 R16 2.94492 -0.00000 0.00000 -0.00000 -0.00000 2.94492 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R19 2.88153 0.00000 0.00000 -0.00000 -0.00000 2.88153 R20 2.83703 -0.00000 0.00000 -0.00000 -0.00000 2.83703 R21 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 R22 2.06700 0.00000 0.00000 -0.00000 -0.00000 2.06700 R23 2.06121 -0.00000 0.00000 -0.00000 -0.00000 2.06121 R24 2.63619 -0.00000 0.00000 -0.00000 -0.00000 2.63619 R25 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 R29 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R30 2.62872 0.00000 0.00000 0.00000 0.00000 2.62872 R31 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R32 2.60154 0.00000 0.00000 0.00000 0.00000 2.60154 R33 2.76649 0.00000 0.00000 0.00000 0.00000 2.76649 R34 2.62186 -0.00000 0.00000 -0.00000 -0.00000 2.62186 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R41 2.65299 0.00000 0.00000 0.00000 0.00000 2.65299 R42 2.04276 -0.00000 0.00000 -0.00000 -0.00000 2.04276 R43 2.61432 -0.00000 0.00000 -0.00000 -0.00000 2.61432 R44 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R45 2.61660 0.00000 0.00000 0.00000 0.00000 2.61660 R46 2.04942 0.00000 0.00000 0.00000 0.00000 2.04943 R47 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R48 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R49 2.65228 -0.00000 0.00000 -0.00000 -0.00000 2.65228 R50 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R51 2.69029 -0.00000 0.00000 -0.00000 -0.00000 2.69029 A1 1.55751 0.00000 0.00000 0.00000 0.00000 1.55751 A2 1.86488 -0.00000 0.00000 -0.00000 -0.00000 1.86488 A3 2.09090 0.00000 0.00000 -0.00000 -0.00000 2.09090 A4 1.91190 -0.00000 0.00000 -0.00000 -0.00000 1.91190 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95131 0.00000 0.00000 0.00000 0.00000 1.95131 A7 1.77993 -0.00000 0.00000 -0.00000 -0.00000 1.77993 A8 1.78517 -0.00000 0.00000 -0.00000 -0.00000 1.78517 A9 1.86447 0.00000 0.00000 0.00000 0.00000 1.86447 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93328 -0.00000 0.00000 -0.00000 -0.00000 1.93328 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.91470 0.00000 0.00000 0.00000 0.00000 1.91470 A14 1.92904 -0.00000 0.00000 0.00000 0.00000 1.92904 A15 1.93779 0.00000 0.00000 0.00000 0.00000 1.93779 A16 1.95755 -0.00000 0.00000 -0.00000 -0.00000 1.95755 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A19 1.90738 -0.00000 0.00000 0.00000 0.00000 1.90738 A20 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A21 1.93277 0.00000 0.00000 -0.00000 -0.00000 1.93277 A22 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A23 1.87592 -0.00000 0.00000 -0.00000 -0.00000 1.87592 A24 1.89711 -0.00000 0.00000 0.00000 0.00000 1.89711 A25 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A26 1.89979 0.00000 0.00000 -0.00000 -0.00000 1.89979 A27 2.14087 0.00000 0.00000 0.00000 0.00000 2.14087 A28 2.11268 -0.00000 0.00000 -0.00000 -0.00000 2.11268 A29 2.02959 0.00000 0.00000 0.00000 0.00000 2.02959 A30 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A31 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A32 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A33 1.89509 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A34 1.89202 -0.00000 0.00000 -0.00000 -0.00000 1.89202 A35 1.89028 -0.00000 0.00000 -0.00000 -0.00000 1.89028 A36 1.98681 0.00000 0.00000 -0.00000 -0.00000 1.98681 A37 2.11149 0.00000 0.00000 0.00000 0.00000 2.11149 A38 2.18487 -0.00000 0.00000 -0.00000 -0.00000 2.18487 A39 2.07745 0.00000 0.00000 -0.00000 -0.00000 2.07745 A40 2.04515 -0.00000 0.00000 0.00000 0.00000 2.04515 A41 2.16052 -0.00000 0.00000 -0.00000 -0.00000 2.16052 A42 2.13351 -0.00000 0.00000 -0.00000 -0.00000 2.13351 A43 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 A44 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A45 2.00101 -0.00000 0.00000 -0.00000 -0.00000 2.00101 A46 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A47 2.20068 0.00000 0.00000 0.00000 0.00000 2.20068 A48 2.04556 0.00000 0.00000 0.00000 0.00000 2.04556 A49 2.11303 -0.00000 0.00000 -0.00000 -0.00000 2.11303 A50 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A51 2.06657 -0.00000 0.00000 -0.00000 -0.00000 2.06657 A52 2.12233 0.00000 0.00000 -0.00000 -0.00000 2.12233 A53 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A54 1.93161 0.00000 0.00000 0.00000 0.00000 1.93161 A55 2.13622 -0.00000 0.00000 -0.00000 -0.00000 2.13622 A56 2.21531 -0.00000 0.00000 -0.00000 -0.00000 2.21531 A57 1.92810 -0.00000 0.00000 0.00000 0.00000 1.92810 A58 2.10441 0.00000 0.00000 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0.00000 -3.14101 D120 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D121 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D122 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D123 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.165967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758132 -1.461498 2.590177 2 9 0 -3.559832 -1.035962 1.723937 3 9 0 -6.950505 -0.992187 -1.512420 4 8 0 -0.808637 0.392202 -1.201002 5 7 0 -2.250441 1.997197 0.861966 6 7 0 1.599331 -1.025360 0.197305 7 7 0 -2.027248 2.788612 -0.222539 8 7 0 -3.931180 3.411746 0.844134 9 7 0 8.790209 0.597598 -1.731553 10 6 0 -1.522901 -0.147843 -0.109712 11 6 0 -0.843113 -1.503829 0.247716 12 6 0 -1.422201 0.829618 1.083828 13 6 0 -2.986265 -0.387589 -0.484561 14 6 0 -0.759059 -2.412506 -0.973914 15 6 0 0.515600 -1.312841 0.857064 16 6 0 -3.939059 -0.818670 0.438699 17 6 0 -3.441162 -0.169997 -1.786945 18 6 0 2.687845 -0.897230 1.032168 19 6 0 -5.272380 -1.028817 0.128399 20 6 0 -4.768618 -0.368606 -2.152259 21 6 0 -3.391855 2.374409 1.467382 22 6 0 2.414657 -1.097106 2.366581 23 6 0 -5.662827 -0.795946 -1.182435 24 6 0 3.995919 -0.576528 0.458339 25 6 0 -3.064385 3.616823 -0.177604 26 6 0 5.137624 -0.435934 1.264012 27 6 0 4.126785 -0.403087 -0.928650 28 6 0 6.368421 -0.134539 0.708856 29 6 0 5.353373 -0.101611 -1.495957 30 6 0 6.487468 0.035253 -0.680496 31 6 0 7.751766 0.344271 -1.257399 32 1 0 -1.483462 -1.972235 1.003893 33 1 0 -0.381309 1.148961 1.188645 34 1 0 -1.746027 0.371076 2.019030 35 1 0 -0.116231 -1.966647 -1.734243 36 1 0 -1.750221 -2.572449 -1.405983 37 1 0 -0.344099 -3.384456 -0.698264 38 1 0 -1.063847 1.329652 -1.269316 39 1 0 -2.719605 0.159469 -2.526922 40 1 0 -5.976161 -1.358938 0.882104 41 1 0 -5.110173 -0.197532 -3.166370 42 1 0 -3.773562 1.874721 2.347213 43 1 0 3.088280 -1.060492 3.210883 44 1 0 -3.186869 4.401173 -0.911303 45 1 0 5.065360 -0.563481 2.339677 46 1 0 3.246592 -0.509198 -1.553278 47 1 0 7.243618 -0.028654 1.341006 48 1 0 5.443848 0.029807 -2.569112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424507 0.000000 3 F 8.744977 4.687492 0.000000 4 O 4.501556 4.261924 6.303654 0.000000 5 N 4.899060 3.414316 6.055141 2.985070 0.000000 6 N 2.573649 5.380306 8.719172 3.124589 4.939471 7 N 5.808024 4.556857 6.340086 2.860976 1.360993 8 N 6.984756 4.549072 5.836463 4.801094 2.196850 9 N 9.350480 12.927971 15.822310 9.615691 11.427211 10 C 3.770702 2.880992 5.669162 1.411643 2.464685 11 C 2.837762 3.127090 6.376527 2.386400 3.822964 12 C 3.503163 2.908539 6.373510 2.405876 1.448601 13 C 4.962640 2.372094 4.139714 2.421451 2.835803 14 C 3.988612 4.125240 6.375053 2.814323 5.004014 15 C 1.756303 4.175797 7.839643 2.982686 4.313625 16 C 5.206311 1.357521 3.592462 3.735555 3.310543 17 C 6.201712 3.618048 3.614810 2.754919 3.623710 18 C 2.543538 6.287390 9.969039 4.344545 5.726548 19 C 6.527988 2.340643 2.347282 4.869456 4.339009 20 C 7.364107 4.114780 2.357727 4.143086 4.585171 21 C 5.761705 3.424131 5.733863 4.209803 1.345974 22 C 1.710804 6.009264 10.137254 5.033420 5.796699 23 C 7.476916 3.595440 1.343694 4.997519 4.860618 24 C 3.976326 7.674776 11.130178 5.174515 6.767864 25 C 6.932646 5.050717 6.174678 4.066193 2.089593 26 C 4.689398 8.730253 12.415348 6.490002 7.788792 27 C 4.984998 8.156031 11.108293 5.006501 7.045331 28 C 6.064284 10.020637 13.530093 7.445481 8.879895 29 C 6.297779 9.522917 12.336077 6.188798 8.233030 30 C 6.764825 10.386387 13.502846 7.323352 9.087324 31 C 8.183859 11.779034 14.765091 8.560723 10.357027 32 H 2.793186 2.388804 6.097613 3.302653 4.045342 33 H 3.174447 3.894025 7.418530 2.542775 2.078431 34 H 3.155209 2.314461 6.435543 3.353767 2.058519 35 H 4.440753 4.968256 6.906959 2.515539 5.196846 36 H 4.847199 3.928343 5.436130 3.117331 5.125961 37 H 3.965668 4.660839 7.073217 3.838188 5.918670 38 H 5.099589 4.559126 6.332675 0.973967 2.529029 39 H 6.395849 4.494979 4.500671 2.337525 3.883545 40 H 6.948290 2.579077 2.611053 5.840302 5.014483 41 H 8.316996 5.198232 2.598817 4.765885 5.405774 42 H 5.632551 2.984331 5.762716 4.855767 2.130928 43 H 2.444519 6.812416 11.094659 6.063086 6.585500 44 H 7.886337 6.053597 6.604138 4.670307 3.130572 45 H 4.406972 8.660042 12.625508 6.924853 7.890605 46 H 4.926208 7.572650 10.208611 4.169113 6.506366 47 H 6.758328 10.857064 14.510119 8.454451 9.719604 48 H 7.127285 10.031570 12.481228 6.410665 8.651301 6 7 8 9 10 6 N 0.000000 7 N 5.279652 0.000000 8 N 7.119892 2.269591 0.000000 9 N 7.619921 11.139795 13.281089 0.000000 10 C 3.257703 2.981588 4.402307 10.466436 0.000000 11 C 2.489379 4.477540 5.835644 10.056559 1.558385 12 C 3.654658 2.431117 3.608298 10.595919 1.545997 13 C 4.679678 3.328156 4.134397 11.883220 1.529518 14 C 2.976228 5.405969 6.876740 10.041078 2.541456 15 C 1.300923 4.945052 6.488123 8.878055 2.539166 16 C 5.547500 4.135788 4.249806 12.990383 2.566824 17 C 5.484110 3.633165 4.471194 12.255557 2.548201 18 C 1.377779 6.114885 7.900261 6.863782 4.426720 19 C 6.872058 5.022629 4.693580 14.277992 3.858939 20 C 6.819278 4.605101 4.895991 13.599718 3.841278 21 C 6.171181 2.211233 1.324906 12.719785 3.513115 22 C 2.318548 6.444600 7.932039 7.766234 4.747366 23 C 7.395624 5.194987 4.980989 14.530442 4.325478 24 C 2.452187 6.932986 8.882233 5.399946 5.564514 25 C 6.590954 1.328008 1.355485 12.331337 4.068599 26 C 3.742299 7.996432 9.860231 4.835594 6.806813 27 C 2.836022 6.968333 9.089913 4.836687 5.714434 28 C 4.878470 8.938656 10.893862 3.515206 7.933675 29 C 4.220577 8.027985 10.199148 3.515144 7.014766 30 C 5.078318 8.960530 11.057732 2.592984 8.032766 31 C 6.468732 10.132860 12.260386 1.169342 9.358354 32 H 3.324270 4.946262 5.916426 10.937779 2.137774 33 H 3.103766 2.718273 4.223797 9.640970 2.161171 34 H 4.057109 3.308805 3.924404 11.186172 2.202409 35 H 2.749554 5.343194 7.080181 9.268227 2.815292 36 H 4.022874 5.497114 6.755013 11.011624 2.758751 37 H 3.185012 6.416079 7.838016 10.017985 3.494514 38 H 3.845722 2.037756 4.125941 9.892016 1.933495 39 H 5.241988 3.563977 4.838309 11.545578 2.714673 40 H 7.613692 5.832352 5.190647 15.122993 4.720379 41 H 7.550963 5.204577 5.522776 13.996840 4.713188 42 H 6.473064 3.238585 2.155582 13.270859 3.897784 43 H 3.361526 7.264476 8.653048 7.725861 5.755195 44 H 7.320109 2.102254 2.148145 12.593267 4.909673 45 H 4.100786 8.252670 9.948709 5.638928 7.041125 46 H 2.458542 6.360802 8.523016 5.655835 4.996251 47 H 5.844608 9.814816 11.702963 3.496392 8.886542 48 H 4.852499 8.302692 10.534653 3.496000 7.390250 11 12 13 14 15 11 C 0.000000 12 C 2.545466 0.000000 13 C 2.524940 2.527396 0.000000 14 C 1.524841 3.896848 3.049624 0.000000 15 C 1.501294 2.897693 3.862527 2.487267 0.000000 16 C 3.176601 3.076949 1.395011 3.827295 4.501469 17 C 3.559328 3.649215 1.396597 3.589365 4.894164 18 C 3.667560 4.458380 5.895399 4.266330 2.218568 19 C 4.456263 4.380697 2.452186 4.847655 5.840577 20 C 4.739008 4.806923 2.440975 4.652159 6.153907 21 C 4.798375 2.532397 3.406350 5.983820 5.407080 22 C 3.907438 4.480982 6.148364 4.791832 2.435487 23 C 5.077014 5.075561 2.796027 5.167561 6.526845 24 C 4.931579 5.632451 7.048096 5.294523 3.579631 25 C 5.597859 3.472246 4.016920 6.503957 6.179678 26 C 6.159746 6.683217 8.310080 6.609540 4.722042 27 C 5.224496 6.029998 7.126917 5.283113 4.130022 28 C 7.354851 7.859007 9.433898 7.669539 5.972092 29 C 6.588099 7.309642 8.405609 6.555500 5.514329 30 C 7.547699 8.142893 9.485189 7.654396 6.312262 31 C 8.919237 9.480430 10.790654 8.950660 7.718748 32 H 1.096018 2.803663 2.642918 2.151817 2.110121 33 H 2.852350 1.093810 3.456356 4.183707 2.640996 34 H 2.732777 1.090746 2.895122 4.204777 3.049704 35 H 2.161185 4.179255 3.506027 1.090926 2.746187 36 H 2.167837 4.228571 2.674030 1.093009 3.441212 37 H 2.163482 4.700699 4.000990 1.092182 2.729417 38 H 3.221602 2.432228 2.694522 3.766152 3.741512 39 H 3.739840 3.894852 2.131108 3.587566 4.907710 40 H 5.174130 5.056583 3.427940 5.636751 6.491973 41 H 5.618736 5.720171 3.426252 5.352117 7.005801 42 H 4.940649 2.866580 3.709019 6.204630 5.547793 43 H 4.942950 5.333040 7.142073 5.843157 3.496116 44 H 6.457985 4.455402 4.811922 7.233561 7.034583 45 H 6.338029 6.753246 8.534397 6.951449 4.843552 46 H 4.578052 5.526697 6.324987 4.472525 3.730135 47 H 8.292565 8.712014 10.397694 8.665128 6.866554 48 H 7.057793 7.818331 8.694043 6.854605 6.150530 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653889 6.785351 0.000000 19 C 1.384989 2.785584 8.012447 0.000000 20 C 2.757497 1.391057 8.125199 2.427149 0.000000 21 C 3.399026 4.131232 6.917788 4.112323 4.745673 22 C 6.645597 7.238917 1.376678 8.006538 8.517632 23 C 2.366426 2.386010 8.639934 1.387430 1.386646 24 C 7.938695 7.779250 1.463962 9.285192 9.147434 25 C 4.562728 4.131821 7.411368 5.152753 4.763121 26 C 9.122160 9.109041 2.503590 10.488533 10.478982 27 C 8.191471 7.620028 2.481840 9.479093 8.979232 28 C 10.333691 10.122164 3.772647 11.689522 11.501061 29 C 9.518737 8.799613 3.758917 10.789109 10.146759 30 C 10.521133 9.992199 4.270816 11.835564 11.359078 31 C 11.870322 11.217242 5.694447 13.169441 12.572548 32 H 2.771301 3.856090 4.307696 4.001553 4.829614 33 H 4.134195 4.467267 3.692031 5.457968 5.719538 34 H 2.953359 4.201391 4.716113 4.239028 5.204117 35 H 4.544617 3.779668 4.081608 5.561909 4.936920 36 H 3.357023 2.962463 5.333608 4.140378 3.811112 37 H 4.560666 4.594537 4.286418 5.524523 5.548497 38 H 3.974852 2.858061 4.932648 5.022722 4.170011 39 H 3.352422 1.084785 6.559287 3.870325 2.148881 40 H 2.153668 3.868285 8.677598 1.082755 3.412664 41 H 3.841073 2.165449 8.884052 3.401889 1.083673 42 H 3.305173 4.624135 7.152820 3.949700 5.125222 43 H 7.558239 8.270724 2.221217 8.910856 9.537969 44 H 5.443809 4.661224 8.146313 5.908903 5.176166 45 H 9.206432 9.462809 2.733779 10.581832 10.813075 46 H 7.463064 6.700426 2.673443 8.698904 8.038789 47 H 11.246801 11.134117 4.648104 12.614315 12.514483 48 H 9.889681 8.921609 4.628624 11.101117 10.228732 21 22 23 24 25 21 C 0.000000 22 C 6.824629 0.000000 23 C 4.714870 8.827908 0.000000 24 C 8.019065 2.532347 9.799574 0.000000 25 C 2.087297 7.662500 5.218633 8.236292 0.000000 26 C 8.982840 3.011206 11.079913 1.404410 9.261536 27 C 8.365729 3.777777 9.800778 1.403904 8.272646 28 C 10.106097 4.393955 12.196941 2.426290 10.190013 29 C 9.559868 4.954418 11.042511 2.426417 9.296422 30 C 10.377190 5.211018 12.189032 2.806962 10.213640 31 C 11.650158 6.610260 13.463172 4.230604 11.351857 32 H 4.769707 4.221149 4.861150 5.680602 5.927295 33 H 3.262331 3.774888 6.107300 4.761385 3.893054 34 H 2.650738 4.425792 5.191594 6.025251 4.134990 35 H 6.310696 4.896759 5.695591 4.863087 6.503067 36 H 5.951689 5.809912 4.302839 6.362194 6.445389 37 H 6.866103 4.715505 5.934953 5.296976 7.529207 38 H 3.741746 5.586492 5.067182 5.676226 3.228799 39 H 4.616530 7.203194 3.373874 7.385914 4.194219 40 H 4.578108 8.525142 2.162744 10.011699 5.861709 41 H 5.571279 9.383274 2.144650 9.808315 5.259970 42 H 1.081430 6.864851 4.812505 8.363091 3.148420 43 H 7.538601 1.080720 9.795566 2.938457 8.438863 44 H 3.131762 8.506039 5.763153 8.845669 1.080982 45 H 8.995365 2.704018 11.293951 2.164095 9.481793 46 H 7.842740 4.050068 8.921743 2.147703 7.664526 47 H 10.904310 5.050966 13.173185 3.409812 11.038596 48 H 9.993003 5.899746 11.223323 3.410220 9.538136 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413546 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451338 2.451124 1.423642 32 H 6.801961 6.137738 8.069464 7.516036 8.390644 33 H 5.742491 5.216772 6.887411 6.454270 7.205146 34 H 6.971798 6.616499 8.235075 7.935996 8.671254 35 H 6.239840 4.593134 7.167710 5.783745 6.980460 36 H 7.689992 6.282768 8.736607 7.521581 8.670984 37 H 6.526378 5.378703 7.589459 6.623788 7.639702 38 H 6.927719 5.482800 7.829153 6.578798 7.684044 39 H 8.744240 7.052942 9.651369 8.142728 9.391214 40 H 11.158585 10.308346 12.406365 11.644500 12.638336 41 H 11.167026 9.506368 12.115257 10.596474 11.863348 42 H 9.269395 8.850716 10.468102 10.098355 10.855385 43 H 2.894856 4.318149 4.228103 5.310785 5.281852 44 H 9.870501 8.750472 10.700522 9.672260 10.616371 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409796 2.159240 48 H 3.873439 2.147828 3.409827 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786167 0.000000 33 H 8.530977 3.315228 0.000000 34 H 10.047077 2.567207 1.776822 0.000000 35 H 8.214200 3.060513 4.280251 4.712562 0.000000 36 H 9.940678 2.497783 4.738660 4.516090 1.773323 37 H 8.930793 2.487942 4.910568 4.842841 1.770695 38 H 8.870521 4.030634 2.557357 3.492485 3.461173 39 H 10.549665 4.305679 4.500239 4.653849 3.453443 40 H 13.997656 4.536002 6.138883 4.709521 6.446190 41 H 13.014114 5.804627 6.568207 6.207186 5.488188 42 H 12.172455 4.674199 3.657374 2.545496 6.692567 43 H 6.609614 5.157801 4.583577 5.180774 5.961902 44 H 11.671845 6.869491 4.780986 5.186961 7.117245 45 H 4.580364 6.830519 5.824392 6.882674 6.739034 46 H 4.594839 5.572523 4.840382 6.201815 3.669534 47 H 2.673761 8.947239 7.716833 9.024035 8.208553 48 H 2.673193 8.047494 7.021802 8.535913 5.966349 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964363 4.802806 0.000000 39 H 3.107988 4.641813 2.385882 0.000000 40 H 4.956462 6.190348 5.998996 4.952997 0.000000 41 H 4.475317 6.242074 4.722696 2.500232 4.299877 42 H 6.160983 6.978187 4.551806 5.273529 4.177863 43 H 6.856571 5.697673 6.559354 8.254831 9.363567 44 H 7.137232 8.291125 3.750952 4.562961 6.646454 45 H 8.032314 6.815368 7.360432 9.209350 11.165683 46 H 5.408035 4.678806 4.694879 6.081990 9.576655 47 H 9.741970 8.543622 8.813214 10.689343 13.294465 48 H 7.738168 6.975500 6.762334 8.164592 12.010667 41 42 43 44 45 41 H 0.000000 42 H 6.039897 0.000000 43 H 10.422508 7.513074 0.000000 44 H 5.471062 4.164745 9.284379 0.000000 45 H 11.575489 9.169047 2.216950 10.164445 0.000000 46 H 8.516731 8.377318 4.798564 8.118701 4.297204 47 H 13.151467 11.225575 4.672040 11.553844 2.455237 48 H 10.573351 10.608233 6.336071 9.815623 4.958976 46 47 48 46 H 0.000000 47 H 4.958228 0.000000 48 H 2.479996 4.304835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935933 0.0606233 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3328511258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2526. 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 3.44D-15 for 2526. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1352 250. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000561 -0.000004399 -0.000002056 2 9 -0.000000347 -0.000003164 -0.000002362 3 9 0.000000400 0.000002195 -0.000003084 4 8 0.000000257 0.000002012 0.000000706 5 7 -0.000000276 -0.000001561 0.000003002 6 7 0.000000079 -0.000000267 -0.000001154 7 7 -0.000000157 0.000000247 0.000004518 8 7 -0.000000428 -0.000001640 0.000005100 9 7 0.000000391 0.000003365 0.000003236 10 6 0.000000027 0.000000091 -0.000000421 11 6 -0.000000011 -0.000000526 -0.000002596 12 6 -0.000000341 -0.000001903 0.000001295 13 6 0.000000109 0.000000631 -0.000001168 14 6 0.000000327 0.000001578 -0.000004100 15 6 -0.000000076 -0.000001467 -0.000001934 16 6 -0.000000073 -0.000000989 -0.000002118 17 6 0.000000382 0.000002839 -0.000000908 18 6 -0.000000243 -0.000001647 -0.000000746 19 6 -0.000000003 -0.000000520 -0.000002767 20 6 0.000000517 0.000003395 -0.000001509 21 6 -0.000000433 -0.000002809 0.000003549 22 6 -0.000000454 -0.000003953 -0.000001177 23 6 0.000000288 0.000001702 -0.000002498 24 6 -0.000000099 -0.000000629 0.000000154 25 6 -0.000000026 0.000000100 0.000005582 26 6 -0.000000344 -0.000001932 0.000000631 27 6 0.000000207 0.000001737 0.000000487 28 6 -0.000000175 -0.000000926 0.000001500 29 6 0.000000282 0.000002763 0.000001237 30 6 0.000000161 0.000001458 0.000001737 31 6 0.000000258 0.000002490 0.000002544 32 1 -0.000000156 -0.000001827 -0.000003494 33 1 -0.000000353 -0.000002079 0.000002067 34 1 -0.000000485 -0.000003584 0.000000442 35 1 0.000000487 0.000002918 -0.000003173 36 1 0.000000443 0.000002276 -0.000004589 37 1 0.000000320 0.000001136 -0.000005645 38 1 0.000000236 0.000002052 0.000002226 39 1 0.000000546 0.000004120 -0.000000138 40 1 -0.000000152 -0.000001841 -0.000003487 41 1 0.000000729 0.000005104 -0.000001309 42 1 -0.000000666 -0.000004228 0.000002565 43 1 -0.000000699 -0.000005361 -0.000000906 44 1 -0.000000032 0.000001375 0.000006954 45 1 -0.000000524 -0.000003780 0.000000399 46 1 0.000000390 0.000002785 0.000000091 47 1 -0.000000303 -0.000001961 0.000001822 48 1 0.000000581 0.000004623 0.000001495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006954 RMS 0.000002180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000021 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= -1.32D-11 DEPred=-1.17D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00117 0.00217 0.00290 0.00492 0.00531 Eigenvalues --- 0.00586 0.00988 0.01332 0.01479 0.01507 Eigenvalues --- 0.01555 0.01805 0.01905 0.02031 0.02043 Eigenvalues --- 0.02114 0.02121 0.02131 0.02149 0.02171 Eigenvalues --- 0.02173 0.02198 0.02207 0.02212 0.02230 Eigenvalues --- 0.02241 0.02257 0.02266 0.02276 0.02426 Eigenvalues --- 0.02470 0.02513 0.02951 0.03328 0.03951 Eigenvalues --- 0.04824 0.05043 0.05291 0.05494 0.05634 Eigenvalues --- 0.05671 0.05896 0.05971 0.06175 0.06981 Eigenvalues --- 0.08056 0.08191 0.08473 0.09349 0.12611 Eigenvalues --- 0.14547 0.15669 0.15811 0.15994 0.15997 Eigenvalues --- 0.16000 0.16002 0.16008 0.16012 0.16020 Eigenvalues --- 0.16040 0.16069 0.16174 0.16358 0.17053 Eigenvalues --- 0.17886 0.19495 0.19781 0.20941 0.21916 Eigenvalues --- 0.22581 0.22832 0.23387 0.23871 0.24056 Eigenvalues --- 0.24159 0.24312 0.24672 0.24950 0.24971 Eigenvalues --- 0.24983 0.25462 0.25762 0.26045 0.26894 Eigenvalues --- 0.27612 0.28010 0.29580 0.30363 0.32092 Eigenvalues --- 0.32131 0.33096 0.34080 0.34276 0.34383 Eigenvalues --- 0.34509 0.34553 0.34609 0.34897 0.35310 Eigenvalues --- 0.35362 0.35398 0.35443 0.35545 0.35633 Eigenvalues --- 0.35667 0.35820 0.35928 0.36095 0.36667 Eigenvalues --- 0.37511 0.41510 0.41879 0.42174 0.42426 Eigenvalues --- 0.43491 0.43970 0.45064 0.45268 0.45773 Eigenvalues --- 0.46698 0.46908 0.47109 0.47330 0.47392 Eigenvalues --- 0.47928 0.48705 0.49392 0.50460 0.51024 Eigenvalues --- 0.52196 0.53286 0.54520 0.55530 0.59181 Eigenvalues --- 0.61880 0.63440 1.22362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.61228587D-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= 1.16910125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 0.00000 0.00000 0.00000 0.00000 3.31893 R2 3.23295 0.00000 0.00000 0.00000 0.00000 3.23295 R3 2.56534 0.00000 0.00000 0.00000 0.00000 2.56534 R4 2.53921 -0.00000 0.00000 -0.00000 -0.00000 2.53921 R5 2.66762 -0.00000 0.00000 -0.00000 -0.00000 2.66762 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57190 -0.00000 0.00000 0.00000 0.00000 2.57190 R8 2.73746 -0.00000 0.00000 -0.00000 -0.00000 2.73746 R9 2.54352 0.00000 0.00000 -0.00000 -0.00000 2.54352 R10 2.45839 0.00000 0.00000 -0.00000 -0.00000 2.45839 R11 2.60363 -0.00000 0.00000 -0.00000 -0.00000 2.60363 R12 2.50957 -0.00000 0.00000 -0.00000 -0.00000 2.50957 R13 2.50371 0.00000 0.00000 0.00000 0.00000 2.50371 R14 2.56149 0.00000 0.00000 0.00000 0.00000 2.56150 R15 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 R16 2.94492 0.00000 0.00000 0.00000 0.00000 2.94492 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R19 2.88153 0.00000 0.00000 0.00000 0.00000 2.88153 R20 2.83703 0.00000 0.00000 0.00000 0.00000 2.83703 R21 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 R22 2.06700 -0.00000 0.00000 -0.00000 -0.00000 2.06700 R23 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R24 2.63619 0.00000 0.00000 0.00000 0.00000 2.63619 R25 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 R29 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R30 2.62872 -0.00000 0.00000 -0.00000 -0.00000 2.62872 R31 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R32 2.60154 -0.00000 0.00000 -0.00000 -0.00000 2.60154 R33 2.76649 -0.00000 0.00000 -0.00000 -0.00000 2.76649 R34 2.62186 0.00000 0.00000 0.00000 0.00000 2.62186 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R39 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R40 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R41 2.65299 -0.00000 0.00000 -0.00000 -0.00000 2.65299 R42 2.04276 0.00000 0.00000 0.00000 0.00000 2.04276 R43 2.61432 0.00000 0.00000 0.00000 0.00000 2.61432 R44 2.05150 -0.00000 0.00000 -0.00000 -0.00000 2.05150 R45 2.61660 -0.00000 0.00000 -0.00000 -0.00000 2.61660 R46 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R47 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R48 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R49 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R50 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R51 2.69029 0.00000 0.00000 0.00000 0.00000 2.69029 A1 1.55751 -0.00000 0.00000 -0.00000 -0.00000 1.55751 A2 1.86488 0.00000 0.00000 0.00000 0.00000 1.86488 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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 0.000004 0.000004 NO Predicted change in Energy=-3.973032D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758132 -1.461497 2.590178 2 9 0 -3.559832 -1.035964 1.723937 3 9 0 -6.950505 -0.992190 -1.512419 4 8 0 -0.808637 0.392201 -1.201002 5 7 0 -2.250441 1.997198 0.861964 6 7 0 1.599331 -1.025359 0.197306 7 7 0 -2.027247 2.788612 -0.222542 8 7 0 -3.931178 3.411749 0.844130 9 7 0 8.790208 0.597600 -1.731553 10 6 0 -1.522901 -0.147843 -0.109712 11 6 0 -0.843113 -1.503828 0.247717 12 6 0 -1.422201 0.829619 1.083827 13 6 0 -2.986266 -0.387590 -0.484560 14 6 0 -0.759059 -2.412507 -0.973912 15 6 0 0.515600 -1.312840 0.857065 16 6 0 -3.939059 -0.818672 0.438700 17 6 0 -3.441163 -0.169998 -1.786945 18 6 0 2.687846 -0.897229 1.032168 19 6 0 -5.272380 -1.028820 0.128400 20 6 0 -4.768619 -0.368608 -2.152258 21 6 0 -3.391855 2.374412 1.467380 22 6 0 2.414657 -1.097107 2.366582 23 6 0 -5.662828 -0.795949 -1.182434 24 6 0 3.995919 -0.576528 0.458339 25 6 0 -3.064382 3.616824 -0.177608 26 6 0 5.137626 -0.435941 1.264012 27 6 0 4.126783 -0.403080 -0.928649 28 6 0 6.368423 -0.134546 0.708855 29 6 0 5.353371 -0.101604 -1.495956 30 6 0 6.487468 0.035254 -0.680496 31 6 0 7.751765 0.344272 -1.257399 32 1 0 -1.483462 -1.972235 1.003894 33 1 0 -0.381310 1.148961 1.188645 34 1 0 -1.746028 0.371078 2.019029 35 1 0 -0.116230 -1.966648 -1.734241 36 1 0 -1.750221 -2.572450 -1.405981 37 1 0 -0.344099 -3.384457 -0.698262 38 1 0 -1.063846 1.329651 -1.269316 39 1 0 -2.719606 0.159468 -2.526922 40 1 0 -5.976161 -1.358941 0.882105 41 1 0 -5.110174 -0.197534 -3.166369 42 1 0 -3.773561 1.874726 2.347211 43 1 0 3.088281 -1.060492 3.210883 44 1 0 -3.186866 4.401174 -0.911308 45 1 0 5.065363 -0.563495 2.339675 46 1 0 3.246589 -0.509185 -1.553276 47 1 0 7.243620 -0.028667 1.341005 48 1 0 5.443845 0.029821 -2.569110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424507 0.000000 3 F 8.744978 4.687492 0.000000 4 O 4.501556 4.261924 6.303655 0.000000 5 N 4.899062 3.414319 6.055142 2.985070 0.000000 6 N 2.573649 5.380305 8.719172 3.124589 4.939471 7 N 5.808025 4.556860 6.340088 2.860975 1.360993 8 N 6.984757 4.549077 5.836466 4.801093 2.196850 9 N 9.350480 12.927971 15.822311 9.615691 11.427210 10 C 3.770703 2.880992 5.669162 1.411643 2.464685 11 C 2.837763 3.127089 6.376527 2.386400 3.822965 12 C 3.503164 2.908540 6.373510 2.405876 1.448601 13 C 4.962641 2.372094 4.139714 2.421452 2.835803 14 C 3.988612 4.125238 6.375053 2.814323 5.004014 15 C 1.756303 4.175796 7.839643 2.982685 4.313625 16 C 5.206312 1.357521 3.592462 3.735555 3.310545 17 C 6.201713 3.618048 3.614810 2.754920 3.623710 18 C 2.543538 6.287389 9.969039 4.344545 5.726548 19 C 6.527989 2.340643 2.347282 4.869457 4.339011 20 C 7.364107 4.114780 2.357727 4.143087 4.585171 21 C 5.761707 3.424136 5.733865 4.209802 1.345974 22 C 1.710804 6.009264 10.137254 5.033420 5.796700 23 C 7.476916 3.595440 1.343694 4.997520 4.860619 24 C 3.976326 7.674776 11.130178 5.174515 6.767864 25 C 6.932648 5.050721 6.174681 4.066192 2.089593 26 C 4.689397 8.730254 12.415349 6.490004 7.788795 27 C 4.984998 8.156029 11.108292 5.006498 7.045326 28 C 6.064283 10.020638 13.530094 7.445482 8.879898 29 C 6.297779 9.522916 12.336076 6.188795 8.233025 30 C 6.764825 10.386387 13.502846 7.323352 9.087324 31 C 8.183859 11.779034 14.765091 8.560722 10.357026 32 H 2.793186 2.388802 6.097613 3.302652 4.045343 33 H 3.174447 3.894026 7.418531 2.542775 2.078431 34 H 3.155212 2.314461 6.435542 3.353766 2.058519 35 H 4.440753 4.968255 6.906959 2.515540 5.196846 36 H 4.847199 3.928342 5.436130 3.117331 5.125961 37 H 3.965668 4.660837 7.073216 3.838188 5.918670 38 H 5.099588 4.559127 6.332677 0.973966 2.529027 39 H 6.395850 4.494979 4.500671 2.337526 3.883544 40 H 6.948290 2.579077 2.611053 5.840302 5.014486 41 H 8.316997 5.198232 2.598817 4.765886 5.405774 42 H 5.632554 2.984337 5.762719 4.855767 2.130929 43 H 2.444520 6.812416 11.094660 6.063087 6.585503 44 H 7.886337 6.053601 6.604142 4.670305 3.130572 45 H 4.406972 8.660043 12.625510 6.924856 7.890613 46 H 4.926208 7.572647 10.208609 4.169107 6.506357 47 H 6.758328 10.857065 14.510121 8.454454 9.719609 48 H 7.127285 10.031568 12.481227 6.410661 8.651293 6 7 8 9 10 6 N 0.000000 7 N 5.279651 0.000000 8 N 7.119891 2.269591 0.000000 9 N 7.619921 11.139793 13.281086 0.000000 10 C 3.257703 2.981587 4.402307 10.466436 0.000000 11 C 2.489379 4.477539 5.835645 10.056559 1.558385 12 C 3.654658 2.431117 3.608298 10.595919 1.545997 13 C 4.679679 3.328157 4.134398 11.883220 1.529518 14 C 2.976228 5.405968 6.876741 10.041078 2.541456 15 C 1.300923 4.945051 6.488124 8.878055 2.539166 16 C 5.547500 4.135790 4.249811 12.990383 2.566824 17 C 5.484111 3.633165 4.471194 12.255558 2.548201 18 C 1.377779 6.114885 7.900261 6.863781 4.426721 19 C 6.872058 5.022632 4.693585 14.277992 3.858939 20 C 6.819279 4.605102 4.895993 13.599718 3.841278 21 C 6.171181 2.211233 1.324906 12.719783 3.513115 22 C 2.318548 6.444601 7.932040 7.766234 4.747367 23 C 7.395625 5.194989 4.980993 14.530442 4.325479 24 C 2.452187 6.932985 8.882232 5.399946 5.564515 25 C 6.590952 1.328008 1.355485 12.331333 4.068599 26 C 3.742299 7.996435 9.860234 4.835594 6.806815 27 C 2.836022 6.968326 9.089907 4.836687 5.714432 28 C 4.878469 8.938658 10.893865 3.515206 7.933676 29 C 4.220577 8.027979 10.199142 3.515145 7.014765 30 C 5.078318 8.960528 11.057730 2.592984 8.032766 31 C 6.468732 10.132857 12.260383 1.169342 9.358354 32 H 3.324270 4.946262 5.916428 10.937779 2.137774 33 H 3.103766 2.718273 4.223797 9.640970 2.161171 34 H 4.057110 3.308805 3.924404 11.186173 2.202409 35 H 2.749554 5.343193 7.080182 9.268226 2.815292 36 H 4.022874 5.497113 6.755014 11.011623 2.758751 37 H 3.185012 6.416079 7.838017 10.017985 3.494515 38 H 3.845720 2.037754 4.125940 9.892014 1.933495 39 H 5.241989 3.563976 4.838308 11.545579 2.714673 40 H 7.613692 5.832355 5.190653 15.122993 4.720379 41 H 7.550964 5.204577 5.522776 13.996841 4.713189 42 H 6.473065 3.238585 2.155582 13.270858 3.897785 43 H 3.361526 7.264477 8.653050 7.725860 5.755196 44 H 7.320107 2.102254 2.148145 12.593263 4.909673 45 H 4.100786 8.252678 9.948717 5.638928 7.041128 46 H 2.458542 6.360791 8.523005 5.655835 4.996247 47 H 5.844608 9.814821 11.702968 3.496391 8.886545 48 H 4.852499 8.302682 10.534643 3.496001 7.390247 11 12 13 14 15 11 C 0.000000 12 C 2.545466 0.000000 13 C 2.524940 2.527397 0.000000 14 C 1.524841 3.896848 3.049624 0.000000 15 C 1.501294 2.897693 3.862527 2.487268 0.000000 16 C 3.176601 3.076950 1.395011 3.827294 4.501468 17 C 3.559328 3.649215 1.396597 3.589366 4.894165 18 C 3.667559 4.458381 5.895400 4.266330 2.218568 19 C 4.456263 4.380698 2.452186 4.847654 5.840577 20 C 4.739009 4.806922 2.440975 4.652160 6.153907 21 C 4.798376 2.532397 3.406351 5.983821 5.407081 22 C 3.907438 4.480984 6.148365 4.791832 2.435487 23 C 5.077015 5.075561 2.796027 5.167561 6.526845 24 C 4.931579 5.632451 7.048096 5.294523 3.579631 25 C 5.597859 3.472246 4.016921 6.503957 6.179678 26 C 6.159746 6.683221 8.310081 6.609539 4.722042 27 C 5.224496 6.029995 7.126915 5.283114 4.130022 28 C 7.354851 7.859010 9.433900 7.669537 5.972091 29 C 6.588098 7.309640 8.405608 6.555501 5.514329 30 C 7.547699 8.142893 9.485189 7.654395 6.312262 31 C 8.919236 9.480430 10.790654 8.950660 7.718747 32 H 1.096018 2.803663 2.642918 2.151817 2.110121 33 H 2.852350 1.093810 3.456356 4.183706 2.640996 34 H 2.732778 1.090746 2.895121 4.204777 3.049706 35 H 2.161185 4.179255 3.506027 1.090926 2.746187 36 H 2.167837 4.228571 2.674030 1.093009 3.441212 37 H 2.163482 4.700700 4.000990 1.092182 2.729418 38 H 3.221602 2.432228 2.694523 3.766152 3.741512 39 H 3.739840 3.894852 2.131108 3.587567 4.907710 40 H 5.174130 5.056583 3.427940 5.636750 6.491973 41 H 5.618736 5.720170 3.426252 5.352118 7.005802 42 H 4.940651 2.866580 3.709021 6.204631 5.547794 43 H 4.942950 5.333042 7.142074 5.843157 3.496116 44 H 6.457985 4.455402 4.811924 7.233561 7.034583 45 H 6.338028 6.753252 8.534400 6.951446 4.843552 46 H 4.578051 5.526691 6.324983 4.472528 3.730135 47 H 8.292565 8.712018 10.397696 8.665126 6.866553 48 H 7.057793 7.818326 8.694041 6.854607 6.150529 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653889 6.785352 0.000000 19 C 1.384989 2.785584 8.012447 0.000000 20 C 2.757497 1.391057 8.125200 2.427149 0.000000 21 C 3.399029 4.131233 6.917789 4.112327 4.745673 22 C 6.645597 7.238918 1.376678 8.006539 8.517633 23 C 2.366426 2.386010 8.639934 1.387430 1.386646 24 C 7.938695 7.779251 1.463962 9.285192 9.147435 25 C 4.562731 4.131822 7.411367 5.152757 4.763122 26 C 9.122161 9.109043 2.503590 10.488534 10.478984 27 C 8.191469 7.620026 2.481840 9.479091 8.979231 28 C 10.333692 10.122166 3.772647 11.689523 11.501063 29 C 9.518735 8.799612 3.758917 10.789107 10.146758 30 C 10.521133 9.992200 4.270816 11.835564 11.359079 31 C 11.870322 11.217242 5.694447 13.169441 12.572549 32 H 2.771301 3.856090 4.307696 4.001553 4.829614 33 H 4.134195 4.467268 3.692032 5.457968 5.719539 34 H 2.953359 4.201390 4.716114 4.239027 5.204116 35 H 4.544616 3.779669 4.081607 5.561909 4.936921 36 H 3.357022 2.962464 5.333607 4.140377 3.811112 37 H 4.560665 4.594538 4.286418 5.524522 5.548497 38 H 3.974853 2.858062 4.932648 5.022724 4.170013 39 H 3.352422 1.084785 6.559288 3.870325 2.148881 40 H 2.153668 3.868285 8.677598 1.082755 3.412664 41 H 3.841073 2.165449 8.884053 3.401889 1.083673 42 H 3.305177 4.624136 7.152821 3.949704 5.125223 43 H 7.558239 8.270725 2.221217 8.910856 9.537970 44 H 5.443813 4.661225 8.146312 5.908908 5.176168 45 H 9.206434 9.462812 2.733778 10.581834 10.813078 46 H 7.463061 6.700423 2.673442 8.698901 8.038787 47 H 11.246803 11.134120 4.648103 12.614317 12.514485 48 H 9.889679 8.921607 4.628624 11.101115 10.228731 21 22 23 24 25 21 C 0.000000 22 C 6.824631 0.000000 23 C 4.714872 8.827909 0.000000 24 C 8.019065 2.532347 9.799575 0.000000 25 C 2.087297 7.662501 5.218636 8.236291 0.000000 26 C 8.982844 3.011205 11.079914 1.404410 9.261539 27 C 8.365724 3.777777 9.800777 1.403904 8.272639 28 C 10.106100 4.393955 12.196943 2.426290 10.190015 29 C 9.559863 4.954418 11.042510 2.426417 9.296414 30 C 10.377189 5.211018 12.189032 2.806962 10.213637 31 C 11.650157 6.610259 13.463173 4.230604 11.351854 32 H 4.769709 4.221149 4.861150 5.680602 5.927296 33 H 3.262331 3.774889 6.107300 4.761386 3.893054 34 H 2.650738 4.425795 5.191593 6.025252 4.134990 35 H 6.310697 4.896758 5.695592 4.863087 6.503066 36 H 5.951690 5.809912 4.302839 6.362194 6.445389 37 H 6.866105 4.715504 5.934953 5.296975 7.529207 38 H 3.741745 5.586492 5.067184 5.676225 3.228798 39 H 4.616529 7.203195 3.373873 7.385915 4.194217 40 H 4.578112 8.525142 2.162744 10.011699 5.861714 41 H 5.571280 9.383275 2.144650 9.808316 5.259970 42 H 1.081430 6.864853 4.812507 8.363092 3.148421 43 H 7.538603 1.080720 9.795567 2.938456 8.438864 44 H 3.131763 8.506039 5.763157 8.845668 1.080982 45 H 8.995373 2.704017 11.293953 2.164095 9.481801 46 H 7.842731 4.050068 8.921741 2.147703 7.664514 47 H 10.904315 5.050966 13.173187 3.409812 11.038601 48 H 9.992995 5.899746 11.223321 3.410220 9.538124 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413547 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451338 2.451124 1.423643 32 H 6.801960 6.137738 8.069463 7.516036 8.390643 33 H 5.742495 5.216768 6.887415 6.454267 7.205147 34 H 6.971802 6.616498 8.235079 7.935995 8.671255 35 H 6.239839 4.593135 7.167708 5.783745 6.980460 36 H 7.689991 6.282769 8.736606 7.521582 8.670984 37 H 6.526375 5.378706 7.589456 6.623791 7.639701 38 H 6.927721 5.482795 7.829154 6.578794 7.684043 39 H 8.744243 7.052941 9.651371 8.142727 9.391215 40 H 11.158585 10.308345 12.406365 11.644499 12.638336 41 H 11.167028 9.506367 12.115259 10.596473 11.863349 42 H 9.269399 8.850712 10.468105 10.098352 10.855385 43 H 2.894855 4.318149 4.228102 5.310784 5.281852 44 H 9.870504 8.750464 10.700524 9.672252 10.616367 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409796 2.159240 48 H 3.873439 2.147828 3.409827 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786167 0.000000 33 H 8.530977 3.315228 0.000000 34 H 10.047078 2.567207 1.776822 0.000000 35 H 8.214200 3.060513 4.280251 4.712562 0.000000 36 H 9.940678 2.497783 4.738660 4.516090 1.773323 37 H 8.930793 2.487942 4.910568 4.842842 1.770695 38 H 8.870519 4.030634 2.557357 3.492485 3.461173 39 H 10.549666 4.305679 4.500240 4.653848 3.453444 40 H 13.997655 4.536001 6.138884 4.709520 6.446189 41 H 13.014115 5.804627 6.568207 6.207185 5.488189 42 H 12.172455 4.674202 3.657373 2.545496 6.692569 43 H 6.609614 5.157801 4.583579 5.180777 5.961901 44 H 11.671841 6.869492 4.780986 5.186961 7.117244 45 H 4.580365 6.830518 5.824399 6.882681 6.739032 46 H 4.594839 5.572523 4.840375 6.201811 3.669537 47 H 2.673761 8.947238 7.716838 9.024040 8.208551 48 H 2.673193 8.047495 7.021797 8.535910 5.966350 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964364 4.802807 0.000000 39 H 3.107989 4.641814 2.385884 0.000000 40 H 4.956462 6.190347 5.998998 4.952997 0.000000 41 H 4.475318 6.242074 4.722698 2.500232 4.299877 42 H 6.160985 6.978189 4.551805 5.273529 4.177868 43 H 6.856570 5.697672 6.559354 8.254833 9.363567 44 H 7.137232 8.291125 3.750951 4.562960 6.646459 45 H 8.032312 6.815363 7.360436 9.209353 11.165684 46 H 5.408037 4.678811 4.694870 6.081987 9.576653 47 H 9.741968 8.543619 8.813217 10.689347 13.294466 48 H 7.738169 6.975504 6.762327 8.164590 12.010665 41 42 43 44 45 41 H 0.000000 42 H 6.039897 0.000000 43 H 10.422509 7.513076 0.000000 44 H 5.471063 4.164745 9.284381 0.000000 45 H 11.575491 9.169055 2.216949 10.164453 0.000000 46 H 8.516729 8.377311 4.798564 8.118687 4.297204 47 H 13.151470 11.225580 4.672040 11.553850 2.455237 48 H 10.573350 10.608227 6.336070 9.815610 4.958976 46 47 48 46 H 0.000000 47 H 4.958228 0.000000 48 H 2.479996 4.304836 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935932 0.0606233 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3327224601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1352 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2710 1961. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000582 -0.000004466 -0.000001940 2 9 -0.000000338 -0.000003165 -0.000002301 3 9 0.000000400 0.000002195 -0.000003082 4 8 0.000000189 0.000002013 0.000000671 5 7 -0.000000130 -0.000001404 0.000002632 6 7 0.000000251 -0.000000261 -0.000001050 7 7 -0.000000344 0.000000167 0.000004796 8 7 -0.000000726 -0.000001383 0.000005123 9 7 0.000000508 0.000003391 0.000003160 10 6 0.000000039 0.000000128 -0.000000400 11 6 -0.000000120 -0.000000493 -0.000002642 12 6 -0.000000374 -0.000001847 0.000001329 13 6 0.000000172 0.000000649 -0.000001244 14 6 0.000000346 0.000001581 -0.000004109 15 6 -0.000000036 -0.000001439 -0.000002006 16 6 -0.000000052 -0.000000963 -0.000002126 17 6 0.000000372 0.000002832 -0.000000889 18 6 -0.000000349 -0.000001688 -0.000000861 19 6 -0.000000060 -0.000000536 -0.000002772 20 6 0.000000546 0.000003390 -0.000001480 21 6 -0.000000290 -0.000002984 0.000003599 22 6 -0.000000408 -0.000003897 -0.000001243 23 6 0.000000322 0.000001720 -0.000002540 24 6 -0.000000128 -0.000000622 0.000000140 25 6 0.000000281 -0.000000113 0.000005507 26 6 -0.000000363 -0.000001948 0.000000581 27 6 0.000000252 0.000001754 0.000000557 28 6 -0.000000134 -0.000000917 0.000001355 29 6 0.000000372 0.000002787 0.000001322 30 6 0.000000314 0.000001492 0.000001630 31 6 -0.000000161 0.000002392 0.000002793 32 1 -0.000000164 -0.000001847 -0.000003459 33 1 -0.000000347 -0.000002124 0.000002071 34 1 -0.000000497 -0.000003592 0.000000457 35 1 0.000000489 0.000002922 -0.000003172 36 1 0.000000436 0.000002277 -0.000004582 37 1 0.000000324 0.000001132 -0.000005637 38 1 0.000000232 0.000002018 0.000002216 39 1 0.000000555 0.000004132 -0.000000134 40 1 -0.000000149 -0.000001842 -0.000003479 41 1 0.000000734 0.000005102 -0.000001294 42 1 -0.000000715 -0.000004245 0.000002597 43 1 -0.000000741 -0.000005355 -0.000000908 44 1 -0.000000078 0.000001394 0.000006979 45 1 -0.000000502 -0.000003760 0.000000392 46 1 0.000000414 0.000002774 0.000000093 47 1 -0.000000334 -0.000001958 0.000001819 48 1 0.000000572 0.000004606 0.000001533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006979 RMS 0.000002183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000054 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 Trust test= 0.00D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 0 Eigenvalues --- 0.00117 0.00213 0.00293 0.00492 0.00530 Eigenvalues --- 0.00583 0.00987 0.01332 0.01480 0.01508 Eigenvalues --- 0.01553 0.01805 0.01905 0.02031 0.02043 Eigenvalues --- 0.02113 0.02121 0.02131 0.02149 0.02171 Eigenvalues --- 0.02173 0.02198 0.02207 0.02212 0.02230 Eigenvalues --- 0.02241 0.02257 0.02266 0.02277 0.02427 Eigenvalues --- 0.02470 0.02513 0.02952 0.03348 0.03952 Eigenvalues --- 0.04831 0.05048 0.05305 0.05497 0.05634 Eigenvalues --- 0.05671 0.05896 0.05994 0.06183 0.06992 Eigenvalues --- 0.08065 0.08190 0.08476 0.09353 0.12615 Eigenvalues --- 0.14516 0.15650 0.15790 0.15994 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16020 0.16020 Eigenvalues --- 0.16035 0.16069 0.16179 0.16361 0.17061 Eigenvalues --- 0.17894 0.19489 0.19800 0.20959 0.21912 Eigenvalues --- 0.22591 0.22828 0.23379 0.23888 0.24056 Eigenvalues --- 0.24134 0.24319 0.24681 0.24954 0.24969 Eigenvalues --- 0.24987 0.25464 0.25761 0.26049 0.26911 Eigenvalues --- 0.27655 0.28019 0.29570 0.30345 0.32103 Eigenvalues --- 0.32195 0.33088 0.34080 0.34277 0.34385 Eigenvalues --- 0.34508 0.34550 0.34613 0.34901 0.35313 Eigenvalues --- 0.35360 0.35400 0.35448 0.35544 0.35646 Eigenvalues --- 0.35676 0.35812 0.35928 0.36087 0.36598 Eigenvalues --- 0.37522 0.41499 0.41963 0.42242 0.42392 Eigenvalues --- 0.43488 0.43957 0.45024 0.45246 0.45760 Eigenvalues --- 0.46699 0.46915 0.47202 0.47296 0.47368 Eigenvalues --- 0.47922 0.48701 0.49408 0.50460 0.51258 Eigenvalues --- 0.52216 0.53367 0.54600 0.55505 0.59077 Eigenvalues --- 0.61875 0.63480 1.22432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.63124555D-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= 1.16772110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 0.00000 0.00000 0.00000 0.00000 3.31893 R2 3.23295 0.00000 0.00000 0.00000 0.00000 3.23295 R3 2.56534 0.00000 0.00000 0.00000 0.00000 2.56534 R4 2.53921 -0.00000 0.00000 0.00000 0.00000 2.53921 R5 2.66762 -0.00000 0.00000 0.00000 0.00000 2.66762 R6 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 R7 2.57190 -0.00000 0.00000 -0.00000 -0.00000 2.57190 R8 2.73746 -0.00000 0.00000 -0.00000 -0.00000 2.73746 R9 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R10 2.45839 0.00000 0.00000 0.00000 0.00000 2.45839 R11 2.60363 -0.00000 0.00000 -0.00000 -0.00000 2.60363 R12 2.50957 -0.00000 0.00000 -0.00000 -0.00000 2.50957 R13 2.50371 0.00000 0.00000 0.00000 0.00000 2.50371 R14 2.56150 0.00000 0.00000 0.00000 0.00000 2.56150 R15 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 R16 2.94492 0.00000 0.00000 0.00000 0.00000 2.94492 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R19 2.88153 -0.00000 0.00000 -0.00000 -0.00000 2.88153 R20 2.83703 0.00000 0.00000 0.00000 0.00000 2.83703 R21 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 R22 2.06700 -0.00000 0.00000 -0.00000 -0.00000 2.06700 R23 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R24 2.63619 0.00000 0.00000 0.00000 0.00000 2.63619 R25 2.63919 -0.00000 0.00000 -0.00000 -0.00000 2.63919 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 R29 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R30 2.62872 -0.00000 0.00000 -0.00000 -0.00000 2.62872 R31 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R32 2.60154 -0.00000 0.00000 -0.00000 -0.00000 2.60154 R33 2.76649 -0.00000 0.00000 -0.00000 -0.00000 2.76649 R34 2.62186 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13996 D102 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D103 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D104 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D105 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D106 0.00229 -0.00000 0.00000 0.00000 0.00000 0.00229 D107 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D108 -3.13964 -0.00000 0.00000 0.00000 0.00000 -3.13963 D109 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D110 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D111 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D112 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D113 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D114 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D115 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D116 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D117 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D118 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D121 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D122 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.162848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758132 -1.461496 2.590176 2 9 0 -3.559832 -1.035965 1.723936 3 9 0 -6.950504 -0.992190 -1.512421 4 8 0 -0.808638 0.392204 -1.201001 5 7 0 -2.250442 1.997198 0.861967 6 7 0 1.599332 -1.025359 0.197304 7 7 0 -2.027248 2.788612 -0.222537 8 7 0 -3.931180 3.411747 0.844136 9 7 0 8.790210 0.597594 -1.731553 10 6 0 -1.522901 -0.147842 -0.109711 11 6 0 -0.843113 -1.503828 0.247716 12 6 0 -1.422202 0.829618 1.083829 13 6 0 -2.986266 -0.387589 -0.484561 14 6 0 -0.759058 -2.412504 -0.973915 15 6 0 0.515601 -1.312840 0.857064 16 6 0 -3.939059 -0.818672 0.438699 17 6 0 -3.441162 -0.169996 -1.786945 18 6 0 2.687846 -0.897228 1.032167 19 6 0 -5.272380 -1.028821 0.128398 20 6 0 -4.768618 -0.368606 -2.152259 21 6 0 -3.391856 2.374410 1.467384 22 6 0 2.414657 -1.097105 2.366580 23 6 0 -5.662827 -0.795948 -1.182436 24 6 0 3.995919 -0.576528 0.458338 25 6 0 -3.064384 3.616825 -0.177602 26 6 0 5.137624 -0.435931 1.264012 27 6 0 4.126786 -0.403090 -0.928651 28 6 0 6.368421 -0.134537 0.708856 29 6 0 5.353374 -0.101616 -1.495957 30 6 0 6.487469 0.035251 -0.680496 31 6 0 7.751766 0.344268 -1.257399 32 1 0 -1.483461 -1.972235 1.003893 33 1 0 -0.381311 1.148960 1.188647 34 1 0 -1.746029 0.371076 2.019030 35 1 0 -0.116231 -1.966644 -1.734244 36 1 0 -1.750221 -2.572448 -1.405983 37 1 0 -0.344098 -3.384454 -0.698266 38 1 0 -1.063847 1.329654 -1.269314 39 1 0 -2.719605 0.159472 -2.526922 40 1 0 -5.976161 -1.358943 0.882103 41 1 0 -5.110173 -0.197532 -3.166370 42 1 0 -3.773563 1.874722 2.347215 43 1 0 3.088281 -1.060490 3.210882 44 1 0 -3.186868 4.401175 -0.911301 45 1 0 5.065359 -0.563475 2.339677 46 1 0 3.246594 -0.509204 -1.553279 47 1 0 7.243617 -0.028650 1.341006 48 1 0 5.443850 0.029800 -2.569113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424507 0.000000 3 F 8.744977 4.687492 0.000000 4 O 4.501555 4.261924 6.303654 0.000000 5 N 4.899060 3.414319 6.055142 2.985070 0.000000 6 N 2.573649 5.380306 8.719172 3.124590 4.939472 7 N 5.808022 4.556859 6.340088 2.860975 1.360993 8 N 6.984755 4.549077 5.836467 4.801093 2.196850 9 N 9.350480 12.927972 15.822310 9.615692 11.427214 10 C 3.770702 2.880992 5.669162 1.411643 2.464685 11 C 2.837763 3.127089 6.376526 2.386400 3.822965 12 C 3.503162 2.908539 6.373510 2.405876 1.448601 13 C 4.962640 2.372094 4.139714 2.421451 2.835803 14 C 3.988613 4.125239 6.375052 2.814323 5.004014 15 C 1.756303 4.175797 7.839643 2.982685 4.313626 16 C 5.206311 1.357521 3.592462 3.735555 3.310544 17 C 6.201712 3.618048 3.614810 2.754920 3.623710 18 C 2.543538 6.287390 9.969039 4.344545 5.726548 19 C 6.527989 2.340644 2.347282 4.869456 4.339011 20 C 7.364107 4.114780 2.357727 4.143087 4.585171 21 C 5.761705 3.424135 5.733866 4.209802 1.345974 22 C 1.710804 6.009264 10.137254 5.033419 5.796699 23 C 7.476916 3.595440 1.343694 4.997520 4.860619 24 C 3.976326 7.674777 11.130178 5.174516 6.767866 25 C 6.932645 5.050720 6.174682 4.066192 2.089593 26 C 4.689397 8.730253 12.415347 6.490002 7.788791 27 C 4.984998 8.156032 11.108294 5.006504 7.045334 28 C 6.064283 10.020638 13.530093 7.445481 8.879895 29 C 6.297778 9.522918 12.336078 6.188800 8.233034 30 C 6.764824 10.386388 13.502846 7.323354 9.087327 31 C 8.183859 11.779035 14.765091 8.560724 10.357030 32 H 2.793187 2.388803 6.097613 3.302653 4.045343 33 H 3.174444 3.894025 7.418531 2.542776 2.078431 34 H 3.155210 2.314460 6.435542 3.353767 2.058519 35 H 4.440754 4.968255 6.906957 2.515539 5.196846 36 H 4.847199 3.928342 5.436129 3.117332 5.125962 37 H 3.965669 4.660838 7.073216 3.838188 5.918670 38 H 5.099587 4.559127 6.332677 0.973966 2.529028 39 H 6.395849 4.494980 4.500671 2.337526 3.883544 40 H 6.948290 2.579077 2.611053 5.840302 5.014486 41 H 8.316996 5.198232 2.598817 4.765885 5.405774 42 H 5.632552 2.984336 5.762719 4.855767 2.130929 43 H 2.444519 6.812417 11.094659 6.063085 6.585500 44 H 7.886335 6.053600 6.604142 4.670305 3.130572 45 H 4.406972 8.660041 12.625507 6.924851 7.890603 46 H 4.926208 7.572652 10.208612 4.169117 6.506371 47 H 6.758327 10.857064 14.510119 8.454450 9.719604 48 H 7.127284 10.031572 12.481229 6.410669 8.651306 6 7 8 9 10 6 N 0.000000 7 N 5.279653 0.000000 8 N 7.119893 2.269591 0.000000 9 N 7.619921 11.139797 13.281091 0.000000 10 C 3.257704 2.981587 4.402307 10.466437 0.000000 11 C 2.489379 4.477539 5.835645 10.056559 1.558385 12 C 3.654660 2.431117 3.608298 10.595922 1.545997 13 C 4.679679 3.328156 4.134399 11.883221 1.529518 14 C 2.976228 5.405968 6.876741 10.041077 2.541456 15 C 1.300923 4.945051 6.488124 8.878054 2.539166 16 C 5.547501 4.135789 4.249810 12.990384 2.566824 17 C 5.484111 3.633165 4.471195 12.255558 2.548201 18 C 1.377779 6.114885 7.900262 6.863781 4.426721 19 C 6.872058 5.022632 4.693585 14.277992 3.858939 20 C 6.819278 4.605102 4.895994 13.599718 3.841278 21 C 6.171183 2.211233 1.324906 12.719788 3.513115 22 C 2.318547 6.444598 7.932038 7.766233 4.747366 23 C 7.395625 5.194989 4.980993 14.530442 4.325478 24 C 2.452186 6.932987 8.882234 5.399945 5.564515 25 C 6.590954 1.328008 1.355485 12.331339 4.068599 26 C 3.742299 7.996430 9.860230 4.835594 6.806813 27 C 2.836022 6.968336 9.089917 4.836687 5.714436 28 C 4.878469 8.938656 10.893862 3.515206 7.933675 29 C 4.220577 8.027989 10.199152 3.515144 7.014769 30 C 5.078317 8.960532 11.057734 2.592984 8.032767 31 C 6.468731 10.132862 12.260388 1.169342 9.358355 32 H 3.324270 4.946261 5.916428 10.937779 2.137774 33 H 3.103768 2.718273 4.223797 9.640974 2.161171 34 H 4.057112 3.308805 3.924404 11.186175 2.202408 35 H 2.749555 5.343192 7.080181 9.268226 2.815291 36 H 4.022874 5.497114 6.755014 11.011623 2.758751 37 H 3.185011 6.416079 7.838018 10.017982 3.494515 38 H 3.845722 2.037755 4.125940 9.892018 1.933495 39 H 5.241989 3.563976 4.838309 11.545579 2.714673 40 H 7.613693 5.832354 5.190652 15.122993 4.720379 41 H 7.550964 5.204578 5.522777 13.996841 4.713188 42 H 6.473066 3.238585 2.155583 13.270862 3.897785 43 H 3.361526 7.264475 8.653047 7.725860 5.755195 44 H 7.320109 2.102254 2.148145 12.593269 4.909673 45 H 4.100786 8.252667 9.948706 5.638928 7.041124 46 H 2.458542 6.360808 8.523021 5.655834 4.996254 47 H 5.844608 9.814815 11.702962 3.496392 8.886542 48 H 4.852499 8.302697 10.534659 3.496000 7.390253 11 12 13 14 15 11 C 0.000000 12 C 2.545466 0.000000 13 C 2.524940 2.527396 0.000000 14 C 1.524841 3.896848 3.049623 0.000000 15 C 1.501294 2.897694 3.862527 2.487268 0.000000 16 C 3.176601 3.076950 1.395011 3.827294 4.501469 17 C 3.559328 3.649215 1.396597 3.589365 4.894164 18 C 3.667559 4.458381 5.895399 4.266330 2.218568 19 C 4.456263 4.380697 2.452186 4.847654 5.840577 20 C 4.739008 4.806922 2.440975 4.652159 6.153907 21 C 4.798376 2.532397 3.406352 5.983821 5.407081 22 C 3.907438 4.480982 6.148364 4.791832 2.435487 23 C 5.077014 5.075561 2.796027 5.167560 6.526845 24 C 4.931579 5.632453 7.048096 5.294523 3.579630 25 C 5.597859 3.472246 4.016921 6.503956 6.179678 26 C 6.159746 6.683218 8.310080 6.609540 4.722041 27 C 5.224496 6.030002 7.126918 5.283112 4.130022 28 C 7.354851 7.859009 9.433899 7.669538 5.972091 29 C 6.588099 7.309646 8.405611 6.555499 5.514329 30 C 7.547699 8.142896 9.485190 7.654395 6.312261 31 C 8.919236 9.480433 10.790654 8.950659 7.718747 32 H 1.096018 2.803663 2.642918 2.151817 2.110121 33 H 2.852349 1.093810 3.456356 4.183706 2.640996 34 H 2.732778 1.090746 2.895121 4.204777 3.049706 35 H 2.161185 4.179255 3.506026 1.090926 2.746187 36 H 2.167837 4.228571 2.674030 1.093009 3.441212 37 H 2.163482 4.700700 4.000990 1.092182 2.729417 38 H 3.221602 2.432228 2.694523 3.766152 3.741512 39 H 3.739840 3.894852 2.131108 3.587567 4.907710 40 H 5.174130 5.056583 3.427940 5.636750 6.491974 41 H 5.618736 5.720170 3.426252 5.352117 7.005801 42 H 4.940651 2.866580 3.709021 6.204631 5.547795 43 H 4.942950 5.333040 7.142073 5.843157 3.496116 44 H 6.457985 4.455402 4.811924 7.233561 7.034583 45 H 6.338028 6.753245 8.534396 6.951449 4.843552 46 H 4.578052 5.526702 6.324989 4.472524 3.730135 47 H 8.292565 8.712014 10.397694 8.665128 6.866553 48 H 7.057793 7.818336 8.694045 6.854603 6.150529 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653889 6.785351 0.000000 19 C 1.384989 2.785584 8.012447 0.000000 20 C 2.757497 1.391057 8.125199 2.427149 0.000000 21 C 3.399029 4.131233 6.917789 4.112327 4.745674 22 C 6.645597 7.238917 1.376678 8.006539 8.517632 23 C 2.366426 2.386010 8.639934 1.387430 1.386646 24 C 7.938696 7.779251 1.463962 9.285192 9.147434 25 C 4.562731 4.131822 7.411367 5.152757 4.763123 26 C 9.122160 9.109041 2.503589 10.488533 10.478982 27 C 8.191472 7.620029 2.481840 9.479094 8.979233 28 C 10.333691 10.122164 3.772647 11.689522 11.501061 29 C 9.518738 8.799615 3.758916 10.789110 10.146760 30 C 10.521134 9.992200 4.270816 11.835565 11.359079 31 C 11.870323 11.217242 5.694446 13.169441 12.572549 32 H 2.771301 3.856090 4.307696 4.001553 4.829614 33 H 4.134195 4.467268 3.692032 5.457968 5.719539 34 H 2.953358 4.201390 4.716115 4.239027 5.204116 35 H 4.544615 3.779668 4.081608 5.561908 4.936918 36 H 3.357022 2.962464 5.333608 4.140376 3.811111 37 H 4.560666 4.594537 4.286417 5.524522 5.548496 38 H 3.974853 2.858062 4.932648 5.022723 4.170013 39 H 3.352422 1.084785 6.559287 3.870325 2.148881 40 H 2.153668 3.868285 8.677598 1.082755 3.412664 41 H 3.841073 2.165448 8.884052 3.401888 1.083673 42 H 3.305177 4.624136 7.152822 3.949704 5.125224 43 H 7.558239 8.270724 2.221217 8.910856 9.537968 44 H 5.443813 4.661225 8.146312 5.908907 5.176169 45 H 9.206432 9.462808 2.733778 10.581831 10.813074 46 H 7.463066 6.700428 2.673442 8.698905 8.038791 47 H 11.246801 11.134117 4.648103 12.614315 12.514482 48 H 9.889682 8.921611 4.628624 11.101119 10.228734 21 22 23 24 25 21 C 0.000000 22 C 6.824629 0.000000 23 C 4.714873 8.827908 0.000000 24 C 8.019067 2.532346 9.799574 0.000000 25 C 2.087297 7.662499 5.218636 8.236292 0.000000 26 C 8.982840 3.011205 11.079912 1.404410 9.261534 27 C 8.365732 3.777776 9.800779 1.403904 8.272649 28 C 10.106097 4.393955 12.196941 2.426290 10.190012 29 C 9.559872 4.954418 11.042512 2.426416 9.296425 30 C 10.377192 5.211017 12.189033 2.806962 10.213641 31 C 11.650161 6.610259 13.463173 4.230604 11.351859 32 H 4.769709 4.221149 4.861150 5.680602 5.927296 33 H 3.262331 3.774887 6.107300 4.761387 3.893054 34 H 2.650738 4.425794 5.191592 6.025254 4.134990 35 H 6.310696 4.896759 5.695590 4.863087 6.503065 36 H 5.951690 5.809912 4.302838 6.362194 6.445389 37 H 6.866105 4.715504 5.934953 5.296974 7.529207 38 H 3.741745 5.586490 5.067183 5.676226 3.228798 39 H 4.616530 7.203193 3.373873 7.385915 4.194218 40 H 4.578112 8.525143 2.162744 10.011699 5.861713 41 H 5.571281 9.383274 2.144650 9.808315 5.259971 42 H 1.081430 6.864852 4.812508 8.363093 3.148421 43 H 7.538601 1.080720 9.795566 2.938456 8.438861 44 H 3.131763 8.506037 5.763157 8.845669 1.080982 45 H 8.995363 2.704017 11.293950 2.164095 9.481789 46 H 7.842745 4.050068 8.921744 2.147703 7.664531 47 H 10.904310 5.050965 13.173185 3.409812 11.038594 48 H 9.993008 5.899745 11.223324 3.410220 9.538141 26 27 28 29 30 26 C 0.000000 27 C 2.414672 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788502 1.384645 2.427469 0.000000 30 C 2.413546 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451338 2.451124 1.423642 32 H 6.801960 6.137737 8.069463 7.516035 8.390643 33 H 5.742491 5.216777 6.887413 6.454275 7.205150 34 H 6.971800 6.616504 8.235078 7.936001 8.671258 35 H 6.239841 4.593134 7.167710 5.783744 6.980460 36 H 7.689992 6.282768 8.736607 7.521580 8.670983 37 H 6.526377 5.378700 7.589457 6.623785 7.639699 38 H 6.927718 5.482803 7.829152 6.578802 7.684046 39 H 8.744240 7.052944 9.651369 8.142730 9.391216 40 H 11.158585 10.308347 12.406365 11.644501 12.638337 41 H 11.167025 9.506369 12.115257 10.596475 11.863349 42 H 9.269396 8.850720 10.468103 10.098360 10.855388 43 H 2.894855 4.318148 4.228102 5.310784 5.281851 44 H 9.870499 8.750475 10.700521 9.672264 10.616372 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409795 2.159240 48 H 3.873438 2.147828 3.409826 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786167 0.000000 33 H 8.530980 3.315227 0.000000 34 H 10.047081 2.567207 1.776822 0.000000 35 H 8.214200 3.060513 4.280251 4.712562 0.000000 36 H 9.940677 2.497782 4.738660 4.516090 1.773323 37 H 8.930790 2.487942 4.910568 4.842842 1.770695 38 H 8.870522 4.030634 2.557358 3.492485 3.461172 39 H 10.549666 4.305679 4.500240 4.653848 3.453442 40 H 13.997656 4.536001 6.138883 4.709520 6.446188 41 H 13.014115 5.804627 6.568207 6.207185 5.488187 42 H 12.172459 4.674201 3.657373 2.545496 6.692568 43 H 6.609613 5.157801 4.583576 5.180776 5.961903 44 H 11.671846 6.869492 4.780986 5.186961 7.117244 45 H 4.580364 6.830518 5.824390 6.882675 6.739035 46 H 4.594838 5.572523 4.840389 6.201820 3.669533 47 H 2.673760 8.947238 7.716833 9.024037 8.208553 48 H 2.673192 8.047494 7.021808 8.535918 5.966347 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964364 4.802806 0.000000 39 H 3.107989 4.641813 2.385883 0.000000 40 H 4.956461 6.190347 5.998997 4.952997 0.000000 41 H 4.475317 6.242073 4.722697 2.500231 4.299877 42 H 6.160985 6.978189 4.551806 5.273530 4.177868 43 H 6.856571 5.697673 6.559353 8.254831 9.363567 44 H 7.137232 8.291125 3.750951 4.562961 6.646459 45 H 8.032314 6.815368 7.360429 9.209349 11.165682 46 H 5.408034 4.678801 4.694884 6.081993 9.576656 47 H 9.741970 8.543622 8.813213 10.689343 13.294465 48 H 7.738167 6.975496 6.762339 8.164595 12.010668 41 42 43 44 45 41 H 0.000000 42 H 6.039898 0.000000 43 H 10.422508 7.513075 0.000000 44 H 5.471064 4.164745 9.284378 0.000000 45 H 11.575487 9.169046 2.216949 10.164441 0.000000 46 H 8.516733 8.377324 4.798564 8.118706 4.297204 47 H 13.151467 11.225575 4.672039 11.553842 2.455237 48 H 10.573353 10.608238 6.336070 9.815628 4.958976 46 47 48 46 H 0.000000 47 H 4.958227 0.000000 48 H 2.479996 4.304835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935933 0.0606233 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3327321260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1435 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 4.24D-15 for 1352 250. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 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 -0.000000487 -0.000004368 -0.000002335 2 9 -0.000000372 -0.000003134 -0.000002477 3 9 0.000000384 0.000002193 -0.000003096 4 8 0.000000269 0.000001918 0.000000700 5 7 -0.000000413 -0.000001807 0.000003432 6 7 -0.000000288 -0.000000347 -0.000001275 7 7 0.000000096 0.000000271 0.000004278 8 7 -0.000000071 -0.000001926 0.000005094 9 7 0.000000203 0.000003316 0.000003322 10 6 0.000000054 -0.000000013 -0.000000406 11 6 0.000000087 -0.000000489 -0.000002479 12 6 -0.000000274 -0.000002051 0.000001274 13 6 0.000000061 0.000000637 -0.000001063 14 6 0.000000334 0.000001587 -0.000004069 15 6 -0.000000303 -0.000001504 -0.000001860 16 6 -0.000000110 -0.000000994 -0.000002092 17 6 0.000000458 0.000002839 -0.000000859 18 6 -0.000000116 -0.000001638 -0.000000593 19 6 0.000000121 -0.000000502 -0.000002737 20 6 0.000000446 0.000003397 -0.000001574 21 6 -0.000000636 -0.000002470 0.000003354 22 6 -0.000000545 -0.000003994 -0.000000928 23 6 0.000000257 0.000001677 -0.000002408 24 6 -0.000000016 -0.000000606 0.000000155 25 6 -0.000000553 0.000000352 0.000005781 26 6 -0.000000167 -0.000001911 0.000000707 27 6 0.000000199 0.000001753 0.000000337 28 6 -0.000000201 -0.000000936 0.000001538 29 6 0.000000300 0.000002774 0.000001183 30 6 0.000000013 0.000001414 0.000001854 31 6 0.000000697 0.000002603 0.000002350 32 1 -0.000000102 -0.000001789 -0.000003552 33 1 -0.000000318 -0.000002043 0.000002064 34 1 -0.000000487 -0.000003523 0.000000383 35 1 0.000000487 0.000002909 -0.000003188 36 1 0.000000449 0.000002272 -0.000004598 37 1 0.000000311 0.000001148 -0.000005657 38 1 0.000000201 0.000002128 0.000002225 39 1 0.000000587 0.000004146 -0.000000183 40 1 -0.000000143 -0.000001833 -0.000003516 41 1 0.000000721 0.000005110 -0.000001344 42 1 -0.000000564 -0.000004186 0.000002417 43 1 -0.000000652 -0.000005350 -0.000000880 44 1 0.000000022 0.000001314 0.000006972 45 1 -0.000000535 -0.000003781 0.000000416 46 1 0.000000318 0.000002774 0.000000053 47 1 -0.000000305 -0.000001960 0.000001813 48 1 0.000000586 0.000004626 0.000001470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006972 RMS 0.000002182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000057 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 41 DE= 1.73D-11 DEPred=-1.16D-12 R=-1.49D+01 Trust test=-1.49D+01 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 0 ITU= 0 Eigenvalues --- 0.00117 0.00217 0.00288 0.00492 0.00530 Eigenvalues --- 0.00586 0.00987 0.01333 0.01480 0.01508 Eigenvalues --- 0.01553 0.01805 0.01906 0.02031 0.02043 Eigenvalues --- 0.02114 0.02121 0.02130 0.02150 0.02171 Eigenvalues --- 0.02173 0.02198 0.02207 0.02212 0.02230 Eigenvalues --- 0.02241 0.02257 0.02266 0.02277 0.02424 Eigenvalues --- 0.02470 0.02516 0.02955 0.03362 0.03949 Eigenvalues --- 0.04832 0.05053 0.05321 0.05498 0.05634 Eigenvalues --- 0.05672 0.05898 0.06019 0.06190 0.06988 Eigenvalues --- 0.08065 0.08209 0.08485 0.09349 0.12622 Eigenvalues --- 0.14528 0.15669 0.15795 0.15994 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16016 0.16021 Eigenvalues --- 0.16037 0.16072 0.16184 0.16358 0.17058 Eigenvalues --- 0.17861 0.19501 0.19787 0.20957 0.21912 Eigenvalues --- 0.22591 0.22834 0.23387 0.23857 0.24051 Eigenvalues --- 0.24164 0.24318 0.24688 0.24955 0.24969 Eigenvalues --- 0.24992 0.25461 0.25766 0.26049 0.26886 Eigenvalues --- 0.27669 0.28004 0.29574 0.30335 0.32015 Eigenvalues --- 0.32109 0.33108 0.34084 0.34289 0.34381 Eigenvalues --- 0.34508 0.34551 0.34616 0.34901 0.35314 Eigenvalues --- 0.35365 0.35402 0.35445 0.35546 0.35634 Eigenvalues --- 0.35666 0.35819 0.35930 0.36077 0.36719 Eigenvalues --- 0.37563 0.41539 0.41868 0.42238 0.42446 Eigenvalues --- 0.43443 0.44008 0.45093 0.45286 0.45802 Eigenvalues --- 0.46702 0.46903 0.47127 0.47315 0.47415 Eigenvalues --- 0.47932 0.48705 0.49422 0.50701 0.51361 Eigenvalues --- 0.52211 0.53332 0.54523 0.55515 0.59046 Eigenvalues --- 0.61892 0.63477 1.22485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.75383938D-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= 1.16930457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 -0.00000 0.00000 -0.00000 -0.00000 3.31893 R2 3.23295 0.00000 0.00000 0.00000 0.00000 3.23295 R3 2.56534 -0.00000 0.00000 -0.00000 -0.00000 2.56534 R4 2.53921 0.00000 0.00000 -0.00000 -0.00000 2.53921 R5 2.66762 -0.00000 0.00000 -0.00000 -0.00000 2.66762 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57190 0.00000 0.00000 0.00000 0.00000 2.57190 R8 2.73746 0.00000 0.00000 0.00000 0.00000 2.73746 R9 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R10 2.45839 -0.00000 0.00000 -0.00000 -0.00000 2.45839 R11 2.60363 0.00000 0.00000 0.00000 0.00000 2.60363 R12 2.50957 0.00000 0.00000 0.00000 0.00000 2.50957 R13 2.50371 -0.00000 0.00000 -0.00000 -0.00000 2.50371 R14 2.56150 -0.00000 0.00000 -0.00000 -0.00000 2.56150 R15 2.20974 -0.00000 0.00000 -0.00000 -0.00000 2.20974 R16 2.94492 -0.00000 0.00000 -0.00000 -0.00000 2.94492 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R19 2.88153 0.00000 0.00000 0.00000 0.00000 2.88153 R20 2.83703 -0.00000 0.00000 -0.00000 -0.00000 2.83703 R21 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 R22 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R23 2.06121 -0.00000 0.00000 -0.00000 -0.00000 2.06121 R24 2.63619 -0.00000 0.00000 -0.00000 -0.00000 2.63619 R25 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 R29 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R30 2.62872 0.00000 0.00000 0.00000 0.00000 2.62872 R31 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R32 2.60154 0.00000 0.00000 0.00000 0.00000 2.60154 R33 2.76649 0.00000 0.00000 0.00000 0.00000 2.76649 R34 2.62186 -0.00000 0.00000 0.00000 0.00000 2.62186 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R41 2.65299 0.00000 0.00000 0.00000 0.00000 2.65299 R42 2.04276 -0.00000 0.00000 -0.00000 -0.00000 2.04276 R43 2.61432 0.00000 0.00000 0.00000 0.00000 2.61432 R44 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R45 2.61660 0.00000 0.00000 0.00000 0.00000 2.61660 R46 2.04942 0.00000 0.00000 0.00000 0.00000 2.04943 R47 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R48 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R49 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R50 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R51 2.69029 0.00000 0.00000 0.00000 0.00000 2.69029 A1 1.55751 0.00000 0.00000 0.00000 0.00000 1.55751 A2 1.86488 -0.00000 0.00000 -0.00000 -0.00000 1.86488 A3 2.09090 0.00000 0.00000 0.00000 0.00000 2.09090 A4 1.91190 -0.00000 0.00000 -0.00000 -0.00000 1.91190 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95131 0.00000 0.00000 0.00000 0.00000 1.95131 A7 1.77993 -0.00000 0.00000 -0.00000 -0.00000 1.77993 A8 1.78517 0.00000 0.00000 0.00000 0.00000 1.78517 A9 1.86447 -0.00000 0.00000 0.00000 0.00000 1.86447 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93328 0.00000 0.00000 -0.00000 -0.00000 1.93328 A12 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A13 1.91470 0.00000 0.00000 0.00000 0.00000 1.91470 A14 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A15 1.93779 -0.00000 0.00000 -0.00000 -0.00000 1.93779 A16 1.95755 0.00000 0.00000 0.00000 0.00000 1.95755 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92954 0.00000 0.00000 -0.00000 -0.00000 1.92954 A19 1.90738 0.00000 0.00000 0.00000 0.00000 1.90738 A20 1.87874 -0.00000 0.00000 0.00000 0.00000 1.87874 A21 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A22 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A23 1.87592 -0.00000 0.00000 -0.00000 -0.00000 1.87592 A24 1.89711 0.00000 0.00000 -0.00000 -0.00000 1.89711 A25 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A26 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A27 2.14087 -0.00000 0.00000 -0.00000 -0.00000 2.14087 A28 2.11268 0.00000 0.00000 0.00000 0.00000 2.11268 A29 2.02959 -0.00000 0.00000 0.00000 0.00000 2.02959 A30 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A31 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A32 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A33 1.89509 -0.00000 0.00000 -0.00000 -0.00000 1.89509 A34 1.89202 -0.00000 0.00000 0.00000 0.00000 1.89202 A35 1.89028 -0.00000 0.00000 -0.00000 -0.00000 1.89028 A36 1.98681 -0.00000 0.00000 -0.00000 -0.00000 1.98681 A37 2.11149 0.00000 0.00000 0.00000 0.00000 2.11149 A38 2.18487 -0.00000 0.00000 -0.00000 -0.00000 2.18487 A39 2.07745 -0.00000 0.00000 -0.00000 -0.00000 2.07745 A40 2.04515 -0.00000 0.00000 0.00000 0.00000 2.04515 A41 2.16052 0.00000 0.00000 0.00000 0.00000 2.16052 A42 2.13351 -0.00000 0.00000 0.00000 0.00000 2.13351 A43 2.05645 0.00000 0.00000 -0.00000 -0.00000 2.05645 A44 2.09321 0.00000 0.00000 0.00000 0.00000 2.09321 A45 2.00101 -0.00000 0.00000 -0.00000 -0.00000 2.00101 A46 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A47 2.20068 0.00000 0.00000 0.00000 0.00000 2.20068 A48 2.04556 0.00000 0.00000 0.00000 0.00000 2.04556 A49 2.11302 -0.00000 0.00000 0.00000 0.00000 2.11303 A50 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A51 2.06657 -0.00000 0.00000 -0.00000 -0.00000 2.06657 A52 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A53 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A54 1.93161 0.00000 0.00000 0.00000 0.00000 1.93161 A55 2.13622 -0.00000 0.00000 -0.00000 -0.00000 2.13622 A56 2.21531 -0.00000 0.00000 0.00000 0.00000 2.21531 A57 1.92810 -0.00000 0.00000 -0.00000 -0.00000 1.92810 A58 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 A59 2.25061 0.00000 0.00000 0.00000 0.00000 2.25061 A60 2.06826 0.00000 0.00000 0.00000 0.00000 2.06826 A61 2.08431 0.00000 0.00000 0.00000 0.00000 2.08431 A62 2.13062 -0.00000 0.00000 -0.00000 -0.00000 2.13062 A63 2.12169 0.00000 0.00000 0.00000 0.00000 2.12169 A64 2.09163 -0.00000 0.00000 -0.00000 -0.00000 2.09163 A65 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 A66 2.01591 -0.00000 0.00000 -0.00000 -0.00000 2.01591 A67 2.11535 -0.00000 0.00000 -0.00000 -0.00000 2.11535 A68 2.15189 0.00000 0.00000 0.00000 0.00000 2.15189 A69 2.11163 0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09734 -0.00000 0.00000 -0.00000 -0.00000 2.09734 A71 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A72 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A73 2.07290 0.00000 0.00000 -0.00000 -0.00000 2.07290 A74 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A75 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A76 2.10039 -0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09322 -0.00000 0.00000 0.00000 0.00000 2.09322 A79 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A80 2.08920 -0.00000 0.00000 -0.00000 -0.00000 2.08920 A81 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A82 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A83 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A84 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 A85 3.14213 -0.00000 0.00000 -0.00000 -0.00000 3.14213 D1 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D2 -3.12858 -0.00000 0.00000 -0.00000 -0.00000 -3.12858 D3 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00653 D4 -3.13680 0.00000 0.00000 -0.00000 -0.00000 -3.13680 D5 -2.87603 0.00000 0.00000 0.00000 0.00000 -2.87603 D6 -0.80096 0.00000 0.00000 0.00000 0.00000 -0.80096 D7 1.32263 -0.00000 0.00000 0.00000 0.00000 1.32263 D8 3.00390 0.00000 0.00000 -0.00000 -0.00000 3.00390 D9 0.01626 -0.00000 0.00000 0.00000 0.00000 0.01626 D10 -1.03712 -0.00000 0.00000 -0.00000 -0.00000 -1.03712 D11 1.04769 0.00000 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0.00000 0.00000 -0.00059 D122 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D123 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D124 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.160708D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758132 -1.461498 2.590177 2 9 0 -3.559832 -1.035963 1.723937 3 9 0 -6.950505 -0.992189 -1.512419 4 8 0 -0.808637 0.392201 -1.201002 5 7 0 -2.250441 1.997198 0.861964 6 7 0 1.599331 -1.025360 0.197305 7 7 0 -2.027247 2.788612 -0.222541 8 7 0 -3.931178 3.411748 0.844131 9 7 0 8.790208 0.597600 -1.731553 10 6 0 -1.522901 -0.147843 -0.109712 11 6 0 -0.843113 -1.503829 0.247717 12 6 0 -1.422201 0.829618 1.083827 13 6 0 -2.986266 -0.387590 -0.484561 14 6 0 -0.759059 -2.412507 -0.973913 15 6 0 0.515600 -1.312841 0.857065 16 6 0 -3.939059 -0.818671 0.438700 17 6 0 -3.441162 -0.169998 -1.786945 18 6 0 2.687845 -0.897230 1.032168 19 6 0 -5.272380 -1.028819 0.128399 20 6 0 -4.768618 -0.368607 -2.152258 21 6 0 -3.391855 2.374412 1.467380 22 6 0 2.414657 -1.097107 2.366582 23 6 0 -5.662827 -0.795948 -1.182435 24 6 0 3.995919 -0.576528 0.458339 25 6 0 -3.064383 3.616824 -0.177606 26 6 0 5.137625 -0.435938 1.264012 27 6 0 4.126784 -0.403082 -0.928649 28 6 0 6.368422 -0.134543 0.708856 29 6 0 5.353371 -0.101606 -1.495956 30 6 0 6.487468 0.035254 -0.680496 31 6 0 7.751765 0.344272 -1.257399 32 1 0 -1.483462 -1.972235 1.003894 33 1 0 -0.381310 1.148961 1.188645 34 1 0 -1.746028 0.371077 2.019029 35 1 0 -0.116230 -1.966648 -1.734241 36 1 0 -1.750221 -2.572450 -1.405982 37 1 0 -0.344100 -3.384457 -0.698262 38 1 0 -1.063846 1.329651 -1.269316 39 1 0 -2.719605 0.159468 -2.526922 40 1 0 -5.976161 -1.358940 0.882105 41 1 0 -5.110173 -0.197534 -3.166369 42 1 0 -3.773561 1.874724 2.347212 43 1 0 3.088281 -1.060493 3.210883 44 1 0 -3.186866 4.401174 -0.911306 45 1 0 5.065362 -0.563490 2.339676 46 1 0 3.246590 -0.509189 -1.553277 47 1 0 7.243620 -0.028662 1.341005 48 1 0 5.443846 0.029817 -2.569111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424508 0.000000 3 F 8.744978 4.687492 0.000000 4 O 4.501556 4.261924 6.303654 0.000000 5 N 4.899062 3.414318 6.055142 2.985070 0.000000 6 N 2.573649 5.380305 8.719172 3.124589 4.939471 7 N 5.808025 4.556859 6.340088 2.860975 1.360993 8 N 6.984757 4.549076 5.836465 4.801093 2.196850 9 N 9.350481 12.927971 15.822310 9.615691 11.427210 10 C 3.770703 2.880992 5.669162 1.411643 2.464685 11 C 2.837763 3.127089 6.376527 2.386400 3.822965 12 C 3.503164 2.908539 6.373510 2.405876 1.448601 13 C 4.962641 2.372094 4.139714 2.421451 2.835803 14 C 3.988612 4.125239 6.375053 2.814323 5.004014 15 C 1.756303 4.175797 7.839643 2.982685 4.313625 16 C 5.206312 1.357521 3.592462 3.735555 3.310544 17 C 6.201713 3.618048 3.614810 2.754920 3.623710 18 C 2.543538 6.287390 9.969039 4.344545 5.726548 19 C 6.527989 2.340643 2.347282 4.869456 4.339011 20 C 7.364107 4.114780 2.357727 4.143087 4.585171 21 C 5.761707 3.424134 5.733864 4.209802 1.345974 22 C 1.710804 6.009264 10.137254 5.033420 5.796700 23 C 7.476916 3.595440 1.343694 4.997520 4.860619 24 C 3.976326 7.674776 11.130178 5.174515 6.767864 25 C 6.932648 5.050720 6.174681 4.066193 2.089593 26 C 4.689397 8.730254 12.415349 6.490004 7.788794 27 C 4.984998 8.156030 11.108293 5.006499 7.045327 28 C 6.064284 10.020638 13.530094 7.445482 8.879896 29 C 6.297779 9.522916 12.336077 6.188796 8.233026 30 C 6.764825 10.386387 13.502846 7.323352 9.087323 31 C 8.183859 11.779034 14.765091 8.560722 10.357026 32 H 2.793187 2.388803 6.097613 3.302652 4.045343 33 H 3.174447 3.894025 7.418531 2.542775 2.078431 34 H 3.155212 2.314461 6.435543 3.353766 2.058519 35 H 4.440752 4.968256 6.906959 2.515540 5.196846 36 H 4.847199 3.928343 5.436130 3.117331 5.125961 37 H 3.965668 4.660838 7.073216 3.838188 5.918670 38 H 5.099589 4.559127 6.332677 0.973966 2.529028 39 H 6.395850 4.494979 4.500671 2.337526 3.883544 40 H 6.948290 2.579077 2.611053 5.840302 5.014485 41 H 8.316997 5.198232 2.598817 4.765886 5.405774 42 H 5.632553 2.984335 5.762718 4.855767 2.130929 43 H 2.444520 6.812417 11.094660 6.063087 6.585502 44 H 7.886338 6.053600 6.604141 4.670306 3.130572 45 H 4.406972 8.660043 12.625510 6.924855 7.890610 46 H 4.926208 7.572648 10.208609 4.169109 6.506359 47 H 6.758328 10.857065 14.510120 8.454453 9.719607 48 H 7.127285 10.031569 12.481227 6.410662 8.651295 6 7 8 9 10 6 N 0.000000 7 N 5.279651 0.000000 8 N 7.119891 2.269591 0.000000 9 N 7.619922 11.139793 13.281086 0.000000 10 C 3.257703 2.981588 4.402307 10.466436 0.000000 11 C 2.489379 4.477540 5.835645 10.056560 1.558385 12 C 3.654658 2.431118 3.608298 10.595919 1.545997 13 C 4.679678 3.328157 4.134398 11.883220 1.529518 14 C 2.976228 5.405968 6.876741 10.041079 2.541456 15 C 1.300923 4.945051 6.488124 8.878055 2.539166 16 C 5.547500 4.135789 4.249810 12.990383 2.566824 17 C 5.484110 3.633165 4.471195 12.255558 2.548201 18 C 1.377779 6.114885 7.900261 6.863782 4.426720 19 C 6.872058 5.022631 4.693584 14.277992 3.858939 20 C 6.819278 4.605102 4.895993 13.599718 3.841278 21 C 6.171181 2.211233 1.324906 12.719783 3.513115 22 C 2.318548 6.444600 7.932040 7.766234 4.747367 23 C 7.395624 5.194989 4.980992 14.530442 4.325479 24 C 2.452187 6.932985 8.882232 5.399946 5.564515 25 C 6.590953 1.328008 1.355485 12.331334 4.068599 26 C 3.742299 7.996434 9.860233 4.835594 6.806815 27 C 2.836022 6.968328 9.089908 4.836687 5.714433 28 C 4.878470 8.938657 10.893863 3.515206 7.933676 29 C 4.220577 8.027980 10.199144 3.515145 7.014765 30 C 5.078318 8.960528 11.057730 2.592984 8.032766 31 C 6.468732 10.132858 12.260384 1.169342 9.358354 32 H 3.324270 4.946262 5.916427 10.937780 2.137774 33 H 3.103766 2.718273 4.223797 9.640970 2.161171 34 H 4.057110 3.308805 3.924404 11.186172 2.202408 35 H 2.749554 5.343194 7.080182 9.268227 2.815292 36 H 4.022874 5.497113 6.755013 11.011624 2.758751 37 H 3.185013 6.416079 7.838017 10.017986 3.494514 38 H 3.845721 2.037755 4.125940 9.892014 1.933495 39 H 5.241989 3.563977 4.838309 11.545578 2.714673 40 H 7.613692 5.832354 5.190651 15.122993 4.720379 41 H 7.550964 5.204578 5.522776 13.996840 4.713189 42 H 6.473064 3.238585 2.155582 13.270858 3.897785 43 H 3.361526 7.264477 8.653049 7.725861 5.755196 44 H 7.320107 2.102254 2.148145 12.593264 4.909673 45 H 4.100786 8.252675 9.948714 5.638928 7.041127 46 H 2.458542 6.360794 8.523008 5.655835 4.996248 47 H 5.844608 9.814819 11.702966 3.496392 8.886544 48 H 4.852499 8.302684 10.534646 3.496001 7.390248 11 12 13 14 15 11 C 0.000000 12 C 2.545466 0.000000 13 C 2.524940 2.527397 0.000000 14 C 1.524841 3.896848 3.049624 0.000000 15 C 1.501294 2.897693 3.862527 2.487267 0.000000 16 C 3.176601 3.076950 1.395011 3.827295 4.501469 17 C 3.559328 3.649215 1.396597 3.589366 4.894165 18 C 3.667560 4.458380 5.895399 4.266330 2.218568 19 C 4.456263 4.380697 2.452186 4.847654 5.840577 20 C 4.739009 4.806922 2.440975 4.652160 6.153907 21 C 4.798376 2.532397 3.406351 5.983821 5.407081 22 C 3.907439 4.480983 6.148365 4.791832 2.435488 23 C 5.077014 5.075561 2.796027 5.167561 6.526845 24 C 4.931580 5.632451 7.048096 5.294523 3.579631 25 C 5.597859 3.472246 4.016921 6.503957 6.179678 26 C 6.159746 6.683219 8.310081 6.609540 4.722042 27 C 5.224496 6.029996 7.126916 5.283114 4.130022 28 C 7.354851 7.859009 9.433899 7.669538 5.972092 29 C 6.588099 7.309640 8.405608 6.555501 5.514329 30 C 7.547700 8.142893 9.485189 7.654396 6.312262 31 C 8.919237 9.480430 10.790654 8.950660 7.718748 32 H 1.096018 2.803663 2.642918 2.151817 2.110121 33 H 2.852350 1.093810 3.456356 4.183706 2.640996 34 H 2.732778 1.090746 2.895121 4.204777 3.049705 35 H 2.161185 4.179255 3.506028 1.090926 2.746187 36 H 2.167837 4.228571 2.674030 1.093009 3.441212 37 H 2.163482 4.700700 4.000990 1.092182 2.729417 38 H 3.221602 2.432228 2.694523 3.766152 3.741512 39 H 3.739840 3.894852 2.131108 3.587567 4.907710 40 H 5.174130 5.056583 3.427940 5.636751 6.491973 41 H 5.618736 5.720170 3.426252 5.352118 7.005802 42 H 4.940650 2.866580 3.709021 6.204631 5.547794 43 H 4.942951 5.333042 7.142074 5.843157 3.496116 44 H 6.457985 4.455402 4.811924 7.233562 7.034583 45 H 6.338029 6.753250 8.534399 6.951447 4.843552 46 H 4.578052 5.526693 6.324984 4.472528 3.730135 47 H 8.292565 8.712017 10.397695 8.665127 6.866554 48 H 7.057793 7.818327 8.694042 6.854607 6.150530 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653889 6.785352 0.000000 19 C 1.384989 2.785584 8.012447 0.000000 20 C 2.757497 1.391057 8.125199 2.427149 0.000000 21 C 3.399028 4.131233 6.917789 4.112326 4.745673 22 C 6.645597 7.238918 1.376678 8.006539 8.517633 23 C 2.366426 2.386010 8.639934 1.387430 1.386646 24 C 7.938696 7.779251 1.463962 9.285192 9.147435 25 C 4.562731 4.131822 7.411367 5.152756 4.763123 26 C 9.122161 9.109043 2.503590 10.488534 10.478984 27 C 8.191470 7.620027 2.481840 9.479092 8.979231 28 C 10.333691 10.122165 3.772647 11.689523 11.501062 29 C 9.518736 8.799612 3.758917 10.789108 10.146758 30 C 10.521133 9.992199 4.270816 11.835564 11.359078 31 C 11.870322 11.217242 5.694447 13.169441 12.572548 32 H 2.771301 3.856090 4.307696 4.001553 4.829614 33 H 4.134195 4.467268 3.692031 5.457968 5.719539 34 H 2.953359 4.201390 4.716114 4.239027 5.204116 35 H 4.544617 3.779669 4.081607 5.561909 4.936921 36 H 3.357023 2.962464 5.333608 4.140378 3.811112 37 H 4.560666 4.594537 4.286418 5.524522 5.548497 38 H 3.974852 2.858062 4.932648 5.022723 4.170013 39 H 3.352422 1.084785 6.559288 3.870325 2.148881 40 H 2.153668 3.868285 8.677598 1.082755 3.412664 41 H 3.841073 2.165449 8.884052 3.401889 1.083673 42 H 3.305176 4.624135 7.152821 3.949703 5.125223 43 H 7.558240 8.270725 2.221217 8.910857 9.537970 44 H 5.443812 4.661225 8.146313 5.908907 5.176168 45 H 9.206434 9.462811 2.733779 10.581833 10.813077 46 H 7.463062 6.700424 2.673443 8.698902 8.038787 47 H 11.246802 11.134119 4.648104 12.614316 12.514484 48 H 9.889679 8.921607 4.628624 11.101116 10.228731 21 22 23 24 25 21 C 0.000000 22 C 6.824631 0.000000 23 C 4.714872 8.827909 0.000000 24 C 8.019065 2.532347 9.799575 0.000000 25 C 2.087297 7.662501 5.218635 8.236291 0.000000 26 C 8.982842 3.011206 11.079914 1.404410 9.261538 27 C 8.365725 3.777777 9.800778 1.403904 8.272641 28 C 10.106098 4.393955 12.196942 2.426290 10.190014 29 C 9.559864 4.954418 11.042511 2.426417 9.296416 30 C 10.377189 5.211018 12.189032 2.806962 10.213637 31 C 11.650157 6.610260 13.463173 4.230604 11.351855 32 H 4.769708 4.221149 4.861150 5.680602 5.927296 33 H 3.262331 3.774889 6.107300 4.761385 3.893054 34 H 2.650738 4.425795 5.191593 6.025252 4.134990 35 H 6.310697 4.896758 5.695592 4.863087 6.503067 36 H 5.951690 5.809912 4.302839 6.362194 6.445389 37 H 6.866104 4.715504 5.934953 5.296976 7.529207 38 H 3.741745 5.586492 5.067183 5.676225 3.228798 39 H 4.616530 7.203195 3.373874 7.385915 4.194218 40 H 4.578111 8.525143 2.162744 10.011699 5.861712 41 H 5.571280 9.383275 2.144650 9.808316 5.259971 42 H 1.081430 6.864853 4.812507 8.363091 3.148421 43 H 7.538602 1.080720 9.795567 2.938457 8.438864 44 H 3.131763 8.506039 5.763156 8.845668 1.080982 45 H 8.995370 2.704017 11.293952 2.164095 9.481798 46 H 7.842734 4.050068 8.921741 2.147703 7.664518 47 H 10.904313 5.050966 13.173187 3.409812 11.038599 48 H 9.992997 5.899746 11.223322 3.410220 9.538127 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413547 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451338 2.451124 1.423643 32 H 6.801960 6.137738 8.069464 7.516036 8.390644 33 H 5.742493 5.216769 6.887413 6.454267 7.205146 34 H 6.971801 6.616498 8.235078 7.935995 8.671255 35 H 6.239839 4.593135 7.167709 5.783745 6.980460 36 H 7.689992 6.282769 8.736606 7.521581 8.670984 37 H 6.526377 5.378706 7.589458 6.623791 7.639702 38 H 6.927720 5.482796 7.829153 6.578795 7.684043 39 H 8.744242 7.052942 9.651370 8.142727 9.391215 40 H 11.158586 10.308346 12.406365 11.644499 12.638336 41 H 11.167027 9.506367 12.115259 10.596473 11.863348 42 H 9.269398 8.850713 10.468104 10.098352 10.855385 43 H 2.894855 4.318149 4.228103 5.310785 5.281852 44 H 9.870503 8.750466 10.700523 9.672254 10.616368 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409796 2.159240 48 H 3.873439 2.147828 3.409827 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786168 0.000000 33 H 8.530977 3.315228 0.000000 34 H 10.047078 2.567207 1.776822 0.000000 35 H 8.214200 3.060513 4.280251 4.712562 0.000000 36 H 9.940678 2.497783 4.738660 4.516090 1.773323 37 H 8.930794 2.487942 4.910568 4.842842 1.770695 38 H 8.870519 4.030634 2.557357 3.492485 3.461173 39 H 10.549665 4.305679 4.500240 4.653848 3.453444 40 H 13.997656 4.536001 6.138884 4.709520 6.446190 41 H 13.014115 5.804627 6.568207 6.207185 5.488189 42 H 12.172455 4.674201 3.657373 2.545496 6.692568 43 H 6.609614 5.157801 4.583579 5.180777 5.961901 44 H 11.671841 6.869492 4.780986 5.186961 7.117245 45 H 4.580365 6.830518 5.824397 6.882679 6.739032 46 H 4.594839 5.572523 4.840377 6.201812 3.669536 47 H 2.673761 8.947238 7.716836 9.024039 8.208552 48 H 2.673193 8.047495 7.021798 8.535911 5.966350 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964363 4.802806 0.000000 39 H 3.107988 4.641813 2.385883 0.000000 40 H 4.956462 6.190347 5.998997 4.952997 0.000000 41 H 4.475318 6.242074 4.722697 2.500232 4.299877 42 H 6.160984 6.978188 4.551805 5.273529 4.177867 43 H 6.856571 5.697672 6.559354 8.254832 9.363567 44 H 7.137232 8.291125 3.750952 4.562961 6.646458 45 H 8.032313 6.815365 7.360435 9.209352 11.165684 46 H 5.408036 4.678810 4.694872 6.081988 9.576654 47 H 9.741969 8.543621 8.813216 10.689345 13.294466 48 H 7.738169 6.975504 6.762329 8.164590 12.010666 41 42 43 44 45 41 H 0.000000 42 H 6.039897 0.000000 43 H 10.422509 7.513076 0.000000 44 H 5.471063 4.164745 9.284380 0.000000 45 H 11.575491 9.169052 2.216949 10.164450 0.000000 46 H 8.516730 8.377313 4.798564 8.118691 4.297204 47 H 13.151469 11.225578 4.672040 11.553847 2.455237 48 H 10.573350 10.608228 6.336071 9.815614 4.958976 46 47 48 46 H 0.000000 47 H 4.958228 0.000000 48 H 2.479996 4.304835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935932 0.0606233 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3327284929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1435 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2427 673. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000498 -0.000004387 -0.000002282 2 9 -0.000000364 -0.000003145 -0.000002437 3 9 0.000000381 0.000002197 -0.000003101 4 8 0.000000275 0.000001934 0.000000657 5 7 -0.000000380 -0.000001766 0.000003352 6 7 -0.000000262 -0.000000318 -0.000001309 7 7 0.000000103 0.000000302 0.000004233 8 7 -0.000000127 -0.000001831 0.000005064 9 7 0.000000290 0.000003341 0.000003267 10 6 0.000000029 0.000000036 -0.000000396 11 6 0.000000154 -0.000000483 -0.000002456 12 6 -0.000000213 -0.000002045 0.000001248 13 6 0.000000107 0.000000652 -0.000001102 14 6 0.000000330 0.000001591 -0.000004064 15 6 -0.000000189 -0.000001487 -0.000001826 16 6 -0.000000095 -0.000000994 -0.000002057 17 6 0.000000427 0.000002846 -0.000000899 18 6 -0.000000063 -0.000001665 -0.000000576 19 6 0.000000042 -0.000000504 -0.000002780 20 6 0.000000478 0.000003394 -0.000001557 21 6 -0.000000649 -0.000002438 0.000003334 22 6 -0.000000614 -0.000003975 -0.000001012 23 6 0.000000302 0.000001679 -0.000002409 24 6 -0.000000055 -0.000000606 0.000000093 25 6 -0.000000491 0.000000187 0.000005869 26 6 -0.000000163 -0.000001922 0.000000675 27 6 0.000000240 0.000001777 0.000000360 28 6 -0.000000177 -0.000000930 0.000001379 29 6 0.000000394 0.000002801 0.000001273 30 6 0.000000082 0.000001430 0.000001797 31 6 0.000000328 0.000002509 0.000002545 32 1 -0.000000137 -0.000001806 -0.000003544 33 1 -0.000000357 -0.000002058 0.000002066 34 1 -0.000000505 -0.000003544 0.000000427 35 1 0.000000482 0.000002905 -0.000003189 36 1 0.000000441 0.000002267 -0.000004596 37 1 0.000000314 0.000001142 -0.000005666 38 1 0.000000194 0.000002126 0.000002211 39 1 0.000000569 0.000004142 -0.000000168 40 1 -0.000000143 -0.000001836 -0.000003501 41 1 0.000000731 0.000005108 -0.000001318 42 1 -0.000000615 -0.000004247 0.000002517 43 1 -0.000000665 -0.000005346 -0.000000893 44 1 0.000000029 0.000001325 0.000006960 45 1 -0.000000543 -0.000003771 0.000000418 46 1 0.000000342 0.000002762 0.000000074 47 1 -0.000000335 -0.000001958 0.000001811 48 1 0.000000572 0.000004607 0.000001510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006960 RMS 0.000002181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000038 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= -9.55D-12 DEPred=-1.16D-12 R= 8.23D+00 Trust test= 8.23D+00 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 0 ITU= 0 0 Eigenvalues --- 0.00117 0.00215 0.00290 0.00492 0.00528 Eigenvalues --- 0.00589 0.00989 0.01332 0.01480 0.01509 Eigenvalues --- 0.01552 0.01805 0.01906 0.02031 0.02043 Eigenvalues --- 0.02113 0.02121 0.02131 0.02150 0.02171 Eigenvalues --- 0.02173 0.02199 0.02207 0.02212 0.02230 Eigenvalues --- 0.02241 0.02257 0.02267 0.02277 0.02426 Eigenvalues --- 0.02471 0.02515 0.02957 0.03379 0.03949 Eigenvalues --- 0.04831 0.05056 0.05330 0.05500 0.05634 Eigenvalues --- 0.05672 0.05899 0.06040 0.06209 0.06983 Eigenvalues --- 0.08066 0.08218 0.08497 0.09346 0.12633 Eigenvalues --- 0.14527 0.15683 0.15794 0.15991 0.15998 Eigenvalues --- 0.16000 0.16003 0.16009 0.16015 0.16022 Eigenvalues --- 0.16046 0.16081 0.16189 0.16363 0.17060 Eigenvalues --- 0.17818 0.19499 0.19780 0.20952 0.21911 Eigenvalues --- 0.22590 0.22837 0.23388 0.23864 0.24047 Eigenvalues --- 0.24184 0.24307 0.24679 0.24952 0.24970 Eigenvalues --- 0.24987 0.25468 0.25774 0.26048 0.26873 Eigenvalues --- 0.27593 0.28045 0.29579 0.30354 0.31891 Eigenvalues --- 0.32132 0.33106 0.34090 0.34303 0.34381 Eigenvalues --- 0.34511 0.34554 0.34628 0.34900 0.35311 Eigenvalues --- 0.35365 0.35404 0.35439 0.35547 0.35614 Eigenvalues --- 0.35662 0.35831 0.35932 0.36082 0.36793 Eigenvalues --- 0.37582 0.41547 0.41918 0.42214 0.42460 Eigenvalues --- 0.43495 0.44039 0.45043 0.45308 0.45814 Eigenvalues --- 0.46702 0.46920 0.47052 0.47349 0.47500 Eigenvalues --- 0.47936 0.48729 0.49461 0.50824 0.51103 Eigenvalues --- 0.52184 0.53287 0.54507 0.55565 0.59318 Eigenvalues --- 0.61912 0.63437 1.22404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-8.18758352D-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= 1.17047182D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 -0.00000 0.00000 -0.00000 -0.00000 3.31893 R2 3.23295 -0.00000 0.00000 -0.00000 -0.00000 3.23295 R3 2.56534 -0.00000 0.00000 -0.00000 -0.00000 2.56534 R4 2.53921 0.00000 0.00000 0.00000 0.00000 2.53921 R5 2.66762 0.00000 0.00000 0.00000 0.00000 2.66762 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57190 0.00000 0.00000 0.00000 0.00000 2.57190 R8 2.73746 0.00000 0.00000 0.00000 0.00000 2.73746 R9 2.54352 0.00000 0.00000 0.00000 0.00000 2.54352 R10 2.45839 -0.00000 0.00000 -0.00000 -0.00000 2.45839 R11 2.60363 0.00000 0.00000 0.00000 0.00000 2.60363 R12 2.50957 0.00000 0.00000 0.00000 0.00000 2.50957 R13 2.50371 -0.00000 0.00000 -0.00000 -0.00000 2.50371 R14 2.56150 -0.00000 0.00000 -0.00000 -0.00000 2.56149 R15 2.20974 -0.00000 0.00000 -0.00000 -0.00000 2.20974 R16 2.94492 -0.00000 0.00000 -0.00000 -0.00000 2.94492 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89037 0.00000 0.00000 -0.00000 -0.00000 2.89037 R19 2.88153 0.00000 0.00000 0.00000 0.00000 2.88153 R20 2.83703 -0.00000 0.00000 -0.00000 -0.00000 2.83703 R21 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 R22 2.06700 -0.00000 0.00000 -0.00000 -0.00000 2.06700 R23 2.06121 -0.00000 0.00000 -0.00000 -0.00000 2.06121 R24 2.63619 -0.00000 0.00000 -0.00000 -0.00000 2.63619 R25 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 R29 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R30 2.62872 0.00000 0.00000 0.00000 0.00000 2.62872 R31 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R32 2.60154 0.00000 0.00000 0.00000 0.00000 2.60154 R33 2.76649 0.00000 0.00000 0.00000 0.00000 2.76649 R34 2.62186 -0.00000 0.00000 -0.00000 -0.00000 2.62186 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04361 -0.00000 0.00000 -0.00000 -0.00000 2.04361 R39 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R40 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R41 2.65299 0.00000 0.00000 0.00000 0.00000 2.65299 R42 2.04276 -0.00000 0.00000 -0.00000 -0.00000 2.04276 R43 2.61432 -0.00000 0.00000 -0.00000 -0.00000 2.61432 R44 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R45 2.61660 -0.00000 0.00000 0.00000 0.00000 2.61660 R46 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R47 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R48 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R49 2.65228 -0.00000 0.00000 -0.00000 -0.00000 2.65228 R50 2.05026 -0.00000 0.00000 -0.00000 -0.00000 2.05026 R51 2.69029 -0.00000 0.00000 -0.00000 -0.00000 2.69029 A1 1.55751 0.00000 0.00000 0.00000 0.00000 1.55751 A2 1.86488 -0.00000 0.00000 -0.00000 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-3.14101 D120 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D121 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D122 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.061385D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7563 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7108 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3575 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3437 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4116 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.361 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4486 -DE/DX = 0.0 ! ! R9 R(5,21) 1.346 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3009 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3778 -DE/DX = 0.0 ! ! R12 R(7,25) 1.328 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3249 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3555 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1693 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5584 -DE/DX = 0.0 ! ! R17 R(10,12) 1.546 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5295 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5248 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5013 -DE/DX = 0.0 ! ! R21 R(11,32) 1.096 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0938 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0907 -DE/DX = 0.0 ! ! R24 R(13,16) 1.395 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3966 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0909 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.385 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3911 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0848 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3767 -DE/DX = 0.0 ! ! R33 R(18,24) 1.464 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3874 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3866 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0814 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4044 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4039 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3834 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0856 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3846 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0845 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4047 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4035 -DE/DX = 0.0 ! ! R50 R(29,48) 1.085 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4236 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2386 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8497 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.7997 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5436 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9301 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8017 -DE/DX = 0.0 ! ! A7 A(5,7,25) 101.9826 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2826 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8263 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.783 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7691 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1608 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.7044 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5256 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0274 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1594 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9769 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5543 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2851 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.644 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7394 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8717 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4822 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6965 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1353 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8502 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6631 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0478 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2867 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3223 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7268 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4298 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.5808 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.4049 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3052 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8359 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9795 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1839 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0292 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1782 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7885 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.241 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8261 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.932 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6494 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2605 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.0897 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.202 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0674 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7305 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4059 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6003 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9938 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6731 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.3965 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9278 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4722 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5737 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9504 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5024 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.422 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0756 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5636 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8414 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.595 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.5031 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.2008 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.2941 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9874 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1685 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8442 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9473 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7686 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2841 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9087 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3437 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7476 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9327 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3648 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7026 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6288 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1515 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2197 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0134 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0309 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4524 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.2543 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3742 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.7256 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.7846 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -45.8915 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.7813 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1106 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9318 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.4225 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.028 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7799 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7146 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.835 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0831 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.3229 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2289 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3293 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.2225 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.392 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.3004 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0948 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.8939 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2775 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2242 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0608 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.522 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4768 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9669 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -54.1609 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.0818 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.7227 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.1547 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.912 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.2835 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 65.9592 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.7982 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.6027 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.4994 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.0563 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.4469 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.7198 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.7244 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.6661 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.3216 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.8774 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.732 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.9219 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.4967 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.3894 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.1921 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.2784 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.1401 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0482 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1802 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1342 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.1011 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.6705 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.7165 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.4054 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3662 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.5878 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 102.0723 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.5994 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4224 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.9058 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.1214 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.2068 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0209 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.2591 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4235 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1853 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.4162 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9379 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0378 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.6081 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.4671 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.4024 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2159 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6536 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0667 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9354 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.7054 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.2967 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2472 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.5291 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5359 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.254 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -179.9439 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 0.0367 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -0.1699 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 179.8108 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9722 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0991 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1592 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7695 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8927 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0353 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1051 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9668 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.9065 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.0888 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.0744 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.9303 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.8892 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1309 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0921 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8878 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0035 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9785 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.9988 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0168 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0386 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.9606 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.941 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0598 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0514 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9419 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9665 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.0402 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.034 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9593 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9668 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0399 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758132 -1.461498 2.590177 2 9 0 -3.559832 -1.035963 1.723937 3 9 0 -6.950505 -0.992189 -1.512419 4 8 0 -0.808637 0.392201 -1.201002 5 7 0 -2.250441 1.997198 0.861964 6 7 0 1.599331 -1.025360 0.197305 7 7 0 -2.027247 2.788612 -0.222541 8 7 0 -3.931178 3.411748 0.844131 9 7 0 8.790208 0.597600 -1.731553 10 6 0 -1.522901 -0.147843 -0.109712 11 6 0 -0.843113 -1.503829 0.247717 12 6 0 -1.422201 0.829618 1.083827 13 6 0 -2.986266 -0.387590 -0.484561 14 6 0 -0.759059 -2.412507 -0.973913 15 6 0 0.515600 -1.312841 0.857065 16 6 0 -3.939059 -0.818671 0.438700 17 6 0 -3.441162 -0.169998 -1.786945 18 6 0 2.687845 -0.897230 1.032168 19 6 0 -5.272380 -1.028819 0.128399 20 6 0 -4.768618 -0.368607 -2.152258 21 6 0 -3.391855 2.374412 1.467380 22 6 0 2.414657 -1.097107 2.366582 23 6 0 -5.662827 -0.795948 -1.182435 24 6 0 3.995919 -0.576528 0.458339 25 6 0 -3.064383 3.616824 -0.177606 26 6 0 5.137625 -0.435938 1.264012 27 6 0 4.126784 -0.403082 -0.928649 28 6 0 6.368422 -0.134543 0.708856 29 6 0 5.353371 -0.101606 -1.495956 30 6 0 6.487468 0.035254 -0.680496 31 6 0 7.751765 0.344272 -1.257399 32 1 0 -1.483462 -1.972235 1.003894 33 1 0 -0.381310 1.148961 1.188645 34 1 0 -1.746028 0.371077 2.019029 35 1 0 -0.116230 -1.966648 -1.734241 36 1 0 -1.750221 -2.572450 -1.405982 37 1 0 -0.344100 -3.384457 -0.698262 38 1 0 -1.063846 1.329651 -1.269316 39 1 0 -2.719605 0.159468 -2.526922 40 1 0 -5.976161 -1.358940 0.882105 41 1 0 -5.110173 -0.197534 -3.166369 42 1 0 -3.773561 1.874724 2.347212 43 1 0 3.088281 -1.060493 3.210883 44 1 0 -3.186866 4.401174 -0.911306 45 1 0 5.065362 -0.563490 2.339676 46 1 0 3.246590 -0.509189 -1.553277 47 1 0 7.243620 -0.028662 1.341005 48 1 0 5.443846 0.029817 -2.569111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424508 0.000000 3 F 8.744978 4.687492 0.000000 4 O 4.501556 4.261924 6.303654 0.000000 5 N 4.899062 3.414318 6.055142 2.985070 0.000000 6 N 2.573649 5.380305 8.719172 3.124589 4.939471 7 N 5.808025 4.556859 6.340088 2.860975 1.360993 8 N 6.984757 4.549076 5.836465 4.801093 2.196850 9 N 9.350481 12.927971 15.822310 9.615691 11.427210 10 C 3.770703 2.880992 5.669162 1.411643 2.464685 11 C 2.837763 3.127089 6.376527 2.386400 3.822965 12 C 3.503164 2.908539 6.373510 2.405876 1.448601 13 C 4.962641 2.372094 4.139714 2.421451 2.835803 14 C 3.988612 4.125239 6.375053 2.814323 5.004014 15 C 1.756303 4.175797 7.839643 2.982685 4.313625 16 C 5.206312 1.357521 3.592462 3.735555 3.310544 17 C 6.201713 3.618048 3.614810 2.754920 3.623710 18 C 2.543538 6.287390 9.969039 4.344545 5.726548 19 C 6.527989 2.340643 2.347282 4.869456 4.339011 20 C 7.364107 4.114780 2.357727 4.143087 4.585171 21 C 5.761707 3.424134 5.733864 4.209802 1.345974 22 C 1.710804 6.009264 10.137254 5.033420 5.796700 23 C 7.476916 3.595440 1.343694 4.997520 4.860619 24 C 3.976326 7.674776 11.130178 5.174515 6.767864 25 C 6.932648 5.050720 6.174681 4.066193 2.089593 26 C 4.689397 8.730254 12.415349 6.490004 7.788794 27 C 4.984998 8.156030 11.108293 5.006499 7.045327 28 C 6.064284 10.020638 13.530094 7.445482 8.879896 29 C 6.297779 9.522916 12.336077 6.188796 8.233026 30 C 6.764825 10.386387 13.502846 7.323352 9.087323 31 C 8.183859 11.779034 14.765091 8.560722 10.357026 32 H 2.793187 2.388803 6.097613 3.302652 4.045343 33 H 3.174447 3.894025 7.418531 2.542775 2.078431 34 H 3.155212 2.314461 6.435543 3.353766 2.058519 35 H 4.440752 4.968256 6.906959 2.515540 5.196846 36 H 4.847199 3.928343 5.436130 3.117331 5.125961 37 H 3.965668 4.660838 7.073216 3.838188 5.918670 38 H 5.099589 4.559127 6.332677 0.973966 2.529028 39 H 6.395850 4.494979 4.500671 2.337526 3.883544 40 H 6.948290 2.579077 2.611053 5.840302 5.014485 41 H 8.316997 5.198232 2.598817 4.765886 5.405774 42 H 5.632553 2.984335 5.762718 4.855767 2.130929 43 H 2.444520 6.812417 11.094660 6.063087 6.585502 44 H 7.886338 6.053600 6.604141 4.670306 3.130572 45 H 4.406972 8.660043 12.625510 6.924855 7.890610 46 H 4.926208 7.572648 10.208609 4.169109 6.506359 47 H 6.758328 10.857065 14.510120 8.454453 9.719607 48 H 7.127285 10.031569 12.481227 6.410662 8.651295 6 7 8 9 10 6 N 0.000000 7 N 5.279651 0.000000 8 N 7.119891 2.269591 0.000000 9 N 7.619922 11.139793 13.281086 0.000000 10 C 3.257703 2.981588 4.402307 10.466436 0.000000 11 C 2.489379 4.477540 5.835645 10.056560 1.558385 12 C 3.654658 2.431118 3.608298 10.595919 1.545997 13 C 4.679678 3.328157 4.134398 11.883220 1.529518 14 C 2.976228 5.405968 6.876741 10.041079 2.541456 15 C 1.300923 4.945051 6.488124 8.878055 2.539166 16 C 5.547500 4.135789 4.249810 12.990383 2.566824 17 C 5.484110 3.633165 4.471195 12.255558 2.548201 18 C 1.377779 6.114885 7.900261 6.863782 4.426720 19 C 6.872058 5.022631 4.693584 14.277992 3.858939 20 C 6.819278 4.605102 4.895993 13.599718 3.841278 21 C 6.171181 2.211233 1.324906 12.719783 3.513115 22 C 2.318548 6.444600 7.932040 7.766234 4.747367 23 C 7.395624 5.194989 4.980992 14.530442 4.325479 24 C 2.452187 6.932985 8.882232 5.399946 5.564515 25 C 6.590953 1.328008 1.355485 12.331334 4.068599 26 C 3.742299 7.996434 9.860233 4.835594 6.806815 27 C 2.836022 6.968328 9.089908 4.836687 5.714433 28 C 4.878470 8.938657 10.893863 3.515206 7.933676 29 C 4.220577 8.027980 10.199144 3.515145 7.014765 30 C 5.078318 8.960528 11.057730 2.592984 8.032766 31 C 6.468732 10.132858 12.260384 1.169342 9.358354 32 H 3.324270 4.946262 5.916427 10.937780 2.137774 33 H 3.103766 2.718273 4.223797 9.640970 2.161171 34 H 4.057110 3.308805 3.924404 11.186172 2.202408 35 H 2.749554 5.343194 7.080182 9.268227 2.815292 36 H 4.022874 5.497113 6.755013 11.011624 2.758751 37 H 3.185013 6.416079 7.838017 10.017986 3.494514 38 H 3.845721 2.037755 4.125940 9.892014 1.933495 39 H 5.241989 3.563977 4.838309 11.545578 2.714673 40 H 7.613692 5.832354 5.190651 15.122993 4.720379 41 H 7.550964 5.204578 5.522776 13.996840 4.713189 42 H 6.473064 3.238585 2.155582 13.270858 3.897785 43 H 3.361526 7.264477 8.653049 7.725861 5.755196 44 H 7.320107 2.102254 2.148145 12.593264 4.909673 45 H 4.100786 8.252675 9.948714 5.638928 7.041127 46 H 2.458542 6.360794 8.523008 5.655835 4.996248 47 H 5.844608 9.814819 11.702966 3.496392 8.886544 48 H 4.852499 8.302684 10.534646 3.496001 7.390248 11 12 13 14 15 11 C 0.000000 12 C 2.545466 0.000000 13 C 2.524940 2.527397 0.000000 14 C 1.524841 3.896848 3.049624 0.000000 15 C 1.501294 2.897693 3.862527 2.487267 0.000000 16 C 3.176601 3.076950 1.395011 3.827295 4.501469 17 C 3.559328 3.649215 1.396597 3.589366 4.894165 18 C 3.667560 4.458380 5.895399 4.266330 2.218568 19 C 4.456263 4.380697 2.452186 4.847654 5.840577 20 C 4.739009 4.806922 2.440975 4.652160 6.153907 21 C 4.798376 2.532397 3.406351 5.983821 5.407081 22 C 3.907439 4.480983 6.148365 4.791832 2.435488 23 C 5.077014 5.075561 2.796027 5.167561 6.526845 24 C 4.931580 5.632451 7.048096 5.294523 3.579631 25 C 5.597859 3.472246 4.016921 6.503957 6.179678 26 C 6.159746 6.683219 8.310081 6.609540 4.722042 27 C 5.224496 6.029996 7.126916 5.283114 4.130022 28 C 7.354851 7.859009 9.433899 7.669538 5.972092 29 C 6.588099 7.309640 8.405608 6.555501 5.514329 30 C 7.547700 8.142893 9.485189 7.654396 6.312262 31 C 8.919237 9.480430 10.790654 8.950660 7.718748 32 H 1.096018 2.803663 2.642918 2.151817 2.110121 33 H 2.852350 1.093810 3.456356 4.183706 2.640996 34 H 2.732778 1.090746 2.895121 4.204777 3.049705 35 H 2.161185 4.179255 3.506028 1.090926 2.746187 36 H 2.167837 4.228571 2.674030 1.093009 3.441212 37 H 2.163482 4.700700 4.000990 1.092182 2.729417 38 H 3.221602 2.432228 2.694523 3.766152 3.741512 39 H 3.739840 3.894852 2.131108 3.587567 4.907710 40 H 5.174130 5.056583 3.427940 5.636751 6.491973 41 H 5.618736 5.720170 3.426252 5.352118 7.005802 42 H 4.940650 2.866580 3.709021 6.204631 5.547794 43 H 4.942951 5.333042 7.142074 5.843157 3.496116 44 H 6.457985 4.455402 4.811924 7.233562 7.034583 45 H 6.338029 6.753250 8.534399 6.951447 4.843552 46 H 4.578052 5.526693 6.324984 4.472528 3.730135 47 H 8.292565 8.712017 10.397695 8.665127 6.866554 48 H 7.057793 7.818327 8.694042 6.854607 6.150530 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653889 6.785352 0.000000 19 C 1.384989 2.785584 8.012447 0.000000 20 C 2.757497 1.391057 8.125199 2.427149 0.000000 21 C 3.399028 4.131233 6.917789 4.112326 4.745673 22 C 6.645597 7.238918 1.376678 8.006539 8.517633 23 C 2.366426 2.386010 8.639934 1.387430 1.386646 24 C 7.938696 7.779251 1.463962 9.285192 9.147435 25 C 4.562731 4.131822 7.411367 5.152756 4.763123 26 C 9.122161 9.109043 2.503590 10.488534 10.478984 27 C 8.191470 7.620027 2.481840 9.479092 8.979231 28 C 10.333691 10.122165 3.772647 11.689523 11.501062 29 C 9.518736 8.799612 3.758917 10.789108 10.146758 30 C 10.521133 9.992199 4.270816 11.835564 11.359078 31 C 11.870322 11.217242 5.694447 13.169441 12.572548 32 H 2.771301 3.856090 4.307696 4.001553 4.829614 33 H 4.134195 4.467268 3.692031 5.457968 5.719539 34 H 2.953359 4.201390 4.716114 4.239027 5.204116 35 H 4.544617 3.779669 4.081607 5.561909 4.936921 36 H 3.357023 2.962464 5.333608 4.140378 3.811112 37 H 4.560666 4.594537 4.286418 5.524522 5.548497 38 H 3.974852 2.858062 4.932648 5.022723 4.170013 39 H 3.352422 1.084785 6.559288 3.870325 2.148881 40 H 2.153668 3.868285 8.677598 1.082755 3.412664 41 H 3.841073 2.165449 8.884052 3.401889 1.083673 42 H 3.305176 4.624135 7.152821 3.949703 5.125223 43 H 7.558240 8.270725 2.221217 8.910857 9.537970 44 H 5.443812 4.661225 8.146313 5.908907 5.176168 45 H 9.206434 9.462811 2.733779 10.581833 10.813077 46 H 7.463062 6.700424 2.673443 8.698902 8.038787 47 H 11.246802 11.134119 4.648104 12.614316 12.514484 48 H 9.889679 8.921607 4.628624 11.101116 10.228731 21 22 23 24 25 21 C 0.000000 22 C 6.824631 0.000000 23 C 4.714872 8.827909 0.000000 24 C 8.019065 2.532347 9.799575 0.000000 25 C 2.087297 7.662501 5.218635 8.236291 0.000000 26 C 8.982842 3.011206 11.079914 1.404410 9.261538 27 C 8.365725 3.777777 9.800778 1.403904 8.272641 28 C 10.106098 4.393955 12.196942 2.426290 10.190014 29 C 9.559864 4.954418 11.042511 2.426417 9.296416 30 C 10.377189 5.211018 12.189032 2.806962 10.213637 31 C 11.650157 6.610260 13.463173 4.230604 11.351855 32 H 4.769708 4.221149 4.861150 5.680602 5.927296 33 H 3.262331 3.774889 6.107300 4.761385 3.893054 34 H 2.650738 4.425795 5.191593 6.025252 4.134990 35 H 6.310697 4.896758 5.695592 4.863087 6.503067 36 H 5.951690 5.809912 4.302839 6.362194 6.445389 37 H 6.866104 4.715504 5.934953 5.296976 7.529207 38 H 3.741745 5.586492 5.067183 5.676225 3.228798 39 H 4.616530 7.203195 3.373874 7.385915 4.194218 40 H 4.578111 8.525143 2.162744 10.011699 5.861712 41 H 5.571280 9.383275 2.144650 9.808316 5.259971 42 H 1.081430 6.864853 4.812507 8.363091 3.148421 43 H 7.538602 1.080720 9.795567 2.938457 8.438864 44 H 3.131763 8.506039 5.763156 8.845668 1.080982 45 H 8.995370 2.704017 11.293952 2.164095 9.481798 46 H 7.842734 4.050068 8.921741 2.147703 7.664518 47 H 10.904313 5.050966 13.173187 3.409812 11.038599 48 H 9.992997 5.899746 11.223322 3.410220 9.538127 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413547 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451338 2.451124 1.423643 32 H 6.801960 6.137738 8.069464 7.516036 8.390644 33 H 5.742493 5.216769 6.887413 6.454267 7.205146 34 H 6.971801 6.616498 8.235078 7.935995 8.671255 35 H 6.239839 4.593135 7.167709 5.783745 6.980460 36 H 7.689992 6.282769 8.736606 7.521581 8.670984 37 H 6.526377 5.378706 7.589458 6.623791 7.639702 38 H 6.927720 5.482796 7.829153 6.578795 7.684043 39 H 8.744242 7.052942 9.651370 8.142727 9.391215 40 H 11.158586 10.308346 12.406365 11.644499 12.638336 41 H 11.167027 9.506367 12.115259 10.596473 11.863348 42 H 9.269398 8.850713 10.468104 10.098352 10.855385 43 H 2.894855 4.318149 4.228103 5.310785 5.281852 44 H 9.870503 8.750466 10.700523 9.672254 10.616368 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409796 2.159240 48 H 3.873439 2.147828 3.409827 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786168 0.000000 33 H 8.530977 3.315228 0.000000 34 H 10.047078 2.567207 1.776822 0.000000 35 H 8.214200 3.060513 4.280251 4.712562 0.000000 36 H 9.940678 2.497783 4.738660 4.516090 1.773323 37 H 8.930794 2.487942 4.910568 4.842842 1.770695 38 H 8.870519 4.030634 2.557357 3.492485 3.461173 39 H 10.549665 4.305679 4.500240 4.653848 3.453444 40 H 13.997656 4.536001 6.138884 4.709520 6.446190 41 H 13.014115 5.804627 6.568207 6.207185 5.488189 42 H 12.172455 4.674201 3.657373 2.545496 6.692568 43 H 6.609614 5.157801 4.583579 5.180777 5.961901 44 H 11.671841 6.869492 4.780986 5.186961 7.117245 45 H 4.580365 6.830518 5.824397 6.882679 6.739032 46 H 4.594839 5.572523 4.840377 6.201812 3.669536 47 H 2.673761 8.947238 7.716836 9.024039 8.208552 48 H 2.673193 8.047495 7.021798 8.535911 5.966350 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964363 4.802806 0.000000 39 H 3.107988 4.641813 2.385883 0.000000 40 H 4.956462 6.190347 5.998997 4.952997 0.000000 41 H 4.475318 6.242074 4.722697 2.500232 4.299877 42 H 6.160984 6.978188 4.551805 5.273529 4.177867 43 H 6.856571 5.697672 6.559354 8.254832 9.363567 44 H 7.137232 8.291125 3.750952 4.562961 6.646458 45 H 8.032313 6.815365 7.360435 9.209352 11.165684 46 H 5.408036 4.678810 4.694872 6.081988 9.576654 47 H 9.741969 8.543621 8.813216 10.689345 13.294466 48 H 7.738169 6.975504 6.762329 8.164590 12.010666 41 42 43 44 45 41 H 0.000000 42 H 6.039897 0.000000 43 H 10.422509 7.513076 0.000000 44 H 5.471063 4.164745 9.284380 0.000000 45 H 11.575491 9.169052 2.216949 10.164450 0.000000 46 H 8.516730 8.377313 4.798564 8.118691 4.297204 47 H 13.151469 11.225578 4.672040 11.553847 2.455237 48 H 10.573350 10.608228 6.336071 9.815614 4.958976 46 47 48 46 H 0.000000 47 H 4.958228 0.000000 48 H 2.479996 4.304835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935932 0.0606233 0.0594475 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58497 -24.54801 -24.53806 -18.99400 -14.29235 Alpha occ. eigenvalues -- -14.23034 -14.20118 -14.19512 -14.19504 -10.16560 Alpha occ. eigenvalues -- -10.16230 -10.15345 -10.13872 -10.13841 -10.12372 Alpha occ. eigenvalues -- -10.12073 -10.11514 -10.11259 -10.11093 -10.10448 Alpha occ. eigenvalues -- -10.09966 -10.09764 -10.09249 -10.09149 -10.08703 Alpha occ. eigenvalues -- -10.08560 -10.08509 -10.08371 -10.08096 -10.07834 Alpha occ. eigenvalues -- -10.05993 -7.93904 -5.85041 -5.84637 -5.84250 Alpha occ. eigenvalues -- -1.21895 -1.21238 -1.05745 -1.01392 -0.94223 Alpha occ. eigenvalues -- -0.88549 -0.87099 -0.84645 -0.84313 -0.82210 Alpha occ. eigenvalues -- -0.79518 -0.77727 -0.76768 -0.74165 -0.73408 Alpha occ. eigenvalues -- -0.73359 -0.71279 -0.69726 -0.64213 -0.62799 Alpha occ. eigenvalues -- -0.60729 -0.60454 -0.60099 -0.59387 -0.57648 Alpha occ. eigenvalues -- -0.56674 -0.55581 -0.53141 -0.52628 -0.51217 Alpha occ. eigenvalues -- -0.51089 -0.50534 -0.48583 -0.48338 -0.46659 Alpha occ. eigenvalues -- -0.46347 -0.44881 -0.44365 -0.43980 -0.43277 Alpha occ. eigenvalues -- -0.42676 -0.42339 -0.41888 -0.41211 -0.40948 Alpha occ. eigenvalues -- -0.40465 -0.40217 -0.40014 -0.39662 -0.39146 Alpha occ. eigenvalues -- -0.38192 -0.37518 -0.37269 -0.36213 -0.35695 Alpha occ. eigenvalues -- -0.34671 -0.34339 -0.33970 -0.33457 -0.33237 Alpha occ. eigenvalues -- -0.33103 -0.32864 -0.32728 -0.32590 -0.31866 Alpha occ. eigenvalues -- -0.30610 -0.30009 -0.28199 -0.27944 -0.26369 Alpha occ. eigenvalues -- -0.26148 -0.26068 -0.25466 -0.25231 -0.24712 Alpha occ. eigenvalues -- -0.24368 -0.22989 -0.21246 Alpha virt. eigenvalues -- -0.08889 -0.05810 -0.04315 -0.04169 -0.03507 Alpha virt. eigenvalues -- -0.03151 -0.01163 0.00318 0.00582 0.01023 Alpha virt. eigenvalues -- 0.05766 0.06642 0.07644 0.07980 0.08942 Alpha virt. eigenvalues -- 0.10199 0.10697 0.10749 0.11396 0.11705 Alpha virt. eigenvalues -- 0.12565 0.12707 0.13433 0.13669 0.14504 Alpha virt. eigenvalues -- 0.14772 0.15027 0.15246 0.15546 0.16486 Alpha virt. eigenvalues -- 0.16954 0.17375 0.18003 0.18647 0.19239 Alpha virt. eigenvalues -- 0.19663 0.19966 0.20218 0.20963 0.21960 Alpha virt. eigenvalues -- 0.22756 0.23130 0.23862 0.24694 0.25277 Alpha virt. eigenvalues -- 0.27251 0.28491 0.28725 0.29392 0.30532 Alpha virt. eigenvalues -- 0.31563 0.31814 0.32272 0.33745 0.34798 Alpha virt. eigenvalues -- 0.36252 0.37111 0.37585 0.38332 0.39148 Alpha virt. eigenvalues -- 0.40485 0.41696 0.42868 0.43874 0.46625 Alpha virt. eigenvalues -- 0.47372 0.48538 0.49196 0.49712 0.50228 Alpha virt. eigenvalues -- 0.50430 0.50824 0.51050 0.51976 0.52601 Alpha virt. eigenvalues -- 0.52820 0.53435 0.54119 0.54365 0.55057 Alpha virt. eigenvalues -- 0.55250 0.55932 0.56627 0.57120 0.57181 Alpha virt. eigenvalues -- 0.57205 0.57641 0.57935 0.58450 0.58996 Alpha virt. eigenvalues -- 0.59460 0.59788 0.60578 0.60639 0.61658 Alpha virt. eigenvalues -- 0.62188 0.62924 0.63249 0.63868 0.64229 Alpha virt. eigenvalues -- 0.64267 0.64563 0.64790 0.65491 0.66254 Alpha virt. eigenvalues -- 0.67364 0.68537 0.69762 0.70449 0.71478 Alpha virt. eigenvalues -- 0.71567 0.71881 0.72702 0.73226 0.73586 Alpha virt. eigenvalues -- 0.75011 0.75602 0.76332 0.76705 0.76871 Alpha virt. eigenvalues -- 0.76965 0.77401 0.78656 0.78883 0.79374 Alpha virt. eigenvalues -- 0.80238 0.80497 0.80694 0.81028 0.81288 Alpha virt. eigenvalues -- 0.82023 0.82226 0.83167 0.83811 0.84456 Alpha virt. eigenvalues -- 0.84653 0.85115 0.85767 0.86066 0.86378 Alpha virt. eigenvalues -- 0.86702 0.87492 0.87925 0.88451 0.88981 Alpha virt. eigenvalues -- 0.90190 0.91768 0.91864 0.92887 0.93479 Alpha virt. eigenvalues -- 0.93773 0.95430 0.95579 0.95784 0.97538 Alpha virt. eigenvalues -- 0.97978 0.99315 0.99916 1.00603 1.01474 Alpha virt. eigenvalues -- 1.02548 1.03127 1.04657 1.06108 1.08090 Alpha virt. eigenvalues -- 1.08573 1.10371 1.10778 1.11909 1.12729 Alpha virt. eigenvalues -- 1.13977 1.14781 1.15585 1.16320 1.16879 Alpha virt. eigenvalues -- 1.17564 1.18268 1.19226 1.19971 1.20638 Alpha virt. eigenvalues -- 1.21065 1.22256 1.22958 1.23672 1.25237 Alpha virt. eigenvalues -- 1.26414 1.26884 1.28206 1.28859 1.30230 Alpha virt. eigenvalues -- 1.30537 1.31011 1.31397 1.32591 1.33100 Alpha virt. eigenvalues -- 1.33320 1.33932 1.34501 1.35257 1.35693 Alpha virt. eigenvalues -- 1.36163 1.36624 1.37213 1.38585 1.39738 Alpha virt. eigenvalues -- 1.40707 1.41262 1.41638 1.43073 1.44224 Alpha virt. eigenvalues -- 1.44814 1.46042 1.47495 1.48085 1.48539 Alpha virt. eigenvalues -- 1.49772 1.51077 1.52056 1.52960 1.54152 Alpha virt. eigenvalues -- 1.57345 1.57965 1.59305 1.60200 1.61725 Alpha virt. eigenvalues -- 1.62909 1.63766 1.65047 1.67714 1.69230 Alpha virt. eigenvalues -- 1.70613 1.72019 1.72782 1.73323 1.74308 Alpha virt. eigenvalues -- 1.74604 1.75043 1.75609 1.76853 1.78274 Alpha virt. eigenvalues -- 1.78564 1.78715 1.79038 1.79731 1.80827 Alpha virt. eigenvalues -- 1.80949 1.81357 1.82986 1.83961 1.84395 Alpha virt. eigenvalues -- 1.85423 1.85939 1.86302 1.87428 1.88408 Alpha virt. eigenvalues -- 1.89570 1.90062 1.90610 1.91233 1.91832 Alpha virt. eigenvalues -- 1.91912 1.92146 1.92690 1.93158 1.94711 Alpha virt. eigenvalues -- 1.95093 1.96407 1.96881 1.97095 1.97841 Alpha virt. eigenvalues -- 1.98896 1.99607 2.01564 2.02339 2.03228 Alpha virt. eigenvalues -- 2.04162 2.04320 2.04987 2.05199 2.06567 Alpha virt. eigenvalues -- 2.07848 2.08109 2.08843 2.09517 2.10384 Alpha virt. eigenvalues -- 2.11130 2.11411 2.13278 2.13855 2.14530 Alpha virt. eigenvalues -- 2.17738 2.18795 2.20398 2.21149 2.22385 Alpha virt. 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-0.006869 0.000000 -0.008457 -0.008702 -0.000145 -0.000129 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006172 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.364767 -0.000000 0.003772 0.000555 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004247 0.000000 -0.034353 -0.036730 0.001456 0.001567 25 C 0.000000 0.404469 0.000000 -0.000000 0.000000 0.000000 26 C 0.001654 -0.000000 0.371478 0.003725 -0.025044 0.000447 27 C -0.000190 -0.000000 0.003963 0.375501 0.000514 -0.025090 28 C 0.000081 -0.000000 -0.028550 0.000483 0.375770 0.003335 29 C 0.000001 -0.000000 0.000548 -0.031764 0.003236 0.376411 30 C -0.000001 0.000000 0.002471 0.002554 -0.036244 -0.036985 31 C 0.000000 0.000000 -0.000174 -0.000152 -0.003451 -0.003654 32 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000004 -0.000000 0.000002 0.000000 -0.000000 34 H 0.000000 0.000005 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000165 0.000000 -0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000002 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000003 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000091 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.463790 -0.000000 0.000454 -0.000006 0.000001 0.000000 44 H -0.000000 0.487997 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000454 -0.000000 0.539616 -0.000146 -0.003864 0.000017 46 H -0.000006 -0.000000 -0.000146 0.513326 0.000016 -0.003646 47 H 0.000001 -0.000000 -0.003864 0.000016 0.505444 -0.000139 48 H 0.000000 0.000000 0.000017 -0.003646 -0.000139 0.505942 Mulliken charges: 1 1 S 0.288954 2 F -0.333663 3 F -0.328718 4 O -0.615721 5 N -0.264614 6 N -0.482418 7 N -0.337509 8 N -0.515470 9 N -0.526997 10 C 0.294105 11 C -0.122837 12 C -0.107898 13 C -0.022046 14 C -0.378636 15 C 0.062142 16 C 0.382569 17 C -0.154998 18 C 0.290638 19 C -0.283607 20 C -0.218184 21 C 0.251499 22 C -0.407945 23 C 0.424582 24 C 0.067052 25 C 0.207065 26 C -0.163114 27 C -0.154573 28 C -0.138501 29 C -0.132784 30 C 0.057858 31 C 0.269619 32 H 0.141675 33 H 0.181532 34 H 0.167083 35 H 0.157056 36 H 0.132458 37 H 0.142521 38 H 0.358836 39 H 0.163295 40 H 0.195952 41 H 0.177959 42 H 0.203212 43 H 0.204436 44 H 0.181466 45 H 0.153258 46 H 0.170473 47 H 0.181724 48 H 0.181214 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288954 2 F -0.333663 3 F -0.328718 4 O -0.256886 5 N -0.264614 6 N -0.482418 7 N -0.337509 8 N -0.515470 9 N -0.526997 10 C 0.294105 11 C 0.018837 12 C 0.240718 13 C -0.022046 14 C 0.053399 15 C 0.062142 16 C 0.382569 17 C 0.008297 18 C 0.290638 19 C -0.087655 20 C -0.040225 21 C 0.454711 22 C -0.203509 23 C 0.424582 24 C 0.067052 25 C 0.388531 26 C -0.009856 27 C 0.015900 28 C 0.043222 29 C 0.048429 30 C 0.057858 31 C 0.269619 Electronic spatial extent (au): = 17558.4967 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3405 Y= -2.8339 Z= 5.0040 Tot= 7.8480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -256.7886 YY= -188.2130 ZZ= -166.6751 XY= -0.1387 XZ= 27.1858 YZ= -4.7240 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8964 YY= 15.6792 ZZ= 37.2172 XY= -0.1387 XZ= 27.1858 YZ= -4.7240 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -662.0601 YYY= 24.6315 ZZZ= -38.4086 XYY= 9.9271 XXY= -107.1230 XXZ= 228.4830 XZZ= -27.9073 YZZ= 15.1256 YYZ= -38.3203 XYZ= 31.4732 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26821.0381 YYYY= -2552.4892 ZZZZ= -2003.1208 XXXY= -58.2170 XXXZ= 1908.5557 YYYX= 532.6818 YYYZ= -33.8673 ZZZX= 112.5623 ZZZY= 58.1977 XXYY= -3830.0225 XXZZ= -3523.0176 YYZZ= -785.9034 XXYZ= 20.6013 YYXZ= 73.2269 ZZXY= 53.0626 N-N= 3.102332728493D+03 E-N=-1.040698749250D+04 KE= 1.783675734542D+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=tetrahydrofuran)\\gaussian input\\0,1\S,0.7 581319771,-1.4614981459,2.5901772479\F,-3.5598323196,-1.0359630791,1.7 239369105\F,-6.9505051224,-0.9921891485,-1.5124194201\O,-0.8086373552, 0.3922010462,-1.2010020339\N,-2.2504405123,1.9971980396,0.8619644361\N ,1.5993312322,-1.0253597059,0.1973054223\N,-2.0272467621,2.7886118327, -0.2225405601\N,-3.9311784202,3.4117480091,0.8441314239\N,8.7902081857 ,0.5975998853,-1.7315531051\C,-1.5229009552,-0.147843403,-0.1097117915 \C,-0.8431131121,-1.5038287075,0.2477172683\C,-1.4222011378,0.82961835 15,1.0838271667\C,-2.9862656321,-0.3875895996,-0.4845605844\C,-0.75905 89802,-2.4125067526,-0.973912604\C,0.5156001224,-1.3128409722,0.857064 9222\C,-3.9390588033,-0.8186708616,0.4386996452\C,-3.4411621522,-0.169 9975887,-1.7869449396\C,2.6878454492,-0.8972295883,1.0321679479\C,-5.2 723801724,-1.0288187178,0.1283992388\C,-4.7686183932,-0.3686072569,-2. 1522583949\C,-3.3918547069,2.3744116158,1.4673804683\C,2.4146571324,-1 .0971070755,2.3665816701\C,-5.6628274328,-0.795947631,-1.1824345982\C, 3.995918715,-0.5765278953,0.4583391111\C,-3.0643826099,3.6168244197,-0 .1776061765\C,5.1376252093,-0.4359384811,1.2640119832\C,4.1267838732,- 0.4030819443,-0.9286494442\C,6.3684222132,-0.1345433249,0.7088555611\C ,5.3533713475,-0.1016059013,-1.4959559183\C,6.487467669,0.0352538273,- 0.6804957149\C,7.7517651246,0.3442722624,-1.2573991462\H,-1.4834621573 ,-1.9722350558,1.003894048\H,-0.3813099397,1.1489606566,1.1886447492\H ,-1.7460279634,0.3710773061,2.019029316\H,-0.1162304474,-1.9666478281, -1.7342413521\H,-1.7502209666,-2.5724495987,-1.4059818176\H,-0.3440998 047,-3.3844569261,-0.6982624595\H,-1.0638461598,1.3296509918,-1.269315 7813\H,-2.7196053649,0.1594683911,-2.5269220788\H,-5.9761610804,-1.358 9398085,0.8821046286\H,-5.1101732373,-0.1975336531,-3.1663692985\H,-3. 7735613282,1.8747244732,2.3472117439\H,3.088280999,-1.0604925203,3.210 8833156\H,-3.1868659919,4.4011740824,-0.9113062881\H,5.0653623834,-0.5 634898985,2.3396758143\H,3.2465897818,-0.5091893089,-1.5532768654\H,7. 2436195906,-0.0286624032,1.3410049645\H,5.4438460158,0.0298165915,-2.5 691106302\\Version=ES64L-G16RevA.03\HF=-1795.2875946\RMSD=4.747e-09\RM SF=2.181e-06\Dipole=-2.1010998,-1.114936,1.9687153\Quadrupole=-39.3271 437,11.6570852,27.6700585,-0.1030839,20.2119623,-3.5121995\PG=C01 [X(C 22H17F2N5O1S1)]\\@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 9 hours 24 minutes 28.8 seconds. Elapsed time: 0 days 2 hours 21 minutes 21.1 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 13 20:42:57 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-83752.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7581319771,-1.4614981459,2.5901772479 F,0,-3.5598323196,-1.0359630791,1.7239369105 F,0,-6.9505051224,-0.9921891485,-1.5124194201 O,0,-0.8086373552,0.3922010462,-1.2010020339 N,0,-2.2504405123,1.9971980396,0.8619644361 N,0,1.5993312322,-1.0253597059,0.1973054223 N,0,-2.0272467621,2.7886118327,-0.2225405601 N,0,-3.9311784202,3.4117480091,0.8441314239 N,0,8.7902081857,0.5975998853,-1.7315531051 C,0,-1.5229009552,-0.147843403,-0.1097117915 C,0,-0.8431131121,-1.5038287075,0.2477172683 C,0,-1.4222011378,0.8296183515,1.0838271667 C,0,-2.9862656321,-0.3875895996,-0.4845605844 C,0,-0.7590589802,-2.4125067526,-0.973912604 C,0,0.5156001224,-1.3128409722,0.8570649222 C,0,-3.9390588033,-0.8186708616,0.4386996452 C,0,-3.4411621522,-0.1699975887,-1.7869449396 C,0,2.6878454492,-0.8972295883,1.0321679479 C,0,-5.2723801724,-1.0288187178,0.1283992388 C,0,-4.7686183932,-0.3686072569,-2.1522583949 C,0,-3.3918547069,2.3744116158,1.4673804683 C,0,2.4146571324,-1.0971070755,2.3665816701 C,0,-5.6628274328,-0.795947631,-1.1824345982 C,0,3.995918715,-0.5765278953,0.4583391111 C,0,-3.0643826099,3.6168244197,-0.1776061765 C,0,5.1376252093,-0.4359384811,1.2640119832 C,0,4.1267838732,-0.4030819443,-0.9286494442 C,0,6.3684222132,-0.1345433249,0.7088555611 C,0,5.3533713475,-0.1016059013,-1.4959559183 C,0,6.487467669,0.0352538273,-0.6804957149 C,0,7.7517651246,0.3442722624,-1.2573991462 H,0,-1.4834621573,-1.9722350558,1.003894048 H,0,-0.3813099397,1.1489606566,1.1886447492 H,0,-1.7460279634,0.3710773061,2.019029316 H,0,-0.1162304474,-1.9666478281,-1.7342413521 H,0,-1.7502209666,-2.5724495987,-1.4059818176 H,0,-0.3440998047,-3.3844569261,-0.6982624595 H,0,-1.0638461598,1.3296509918,-1.2693157813 H,0,-2.7196053649,0.1594683911,-2.5269220788 H,0,-5.9761610804,-1.3589398085,0.8821046286 H,0,-5.1101732373,-0.1975336531,-3.1663692985 H,0,-3.7735613282,1.8747244732,2.3472117439 H,0,3.088280999,-1.0604925203,3.2108833156 H,0,-3.1868659919,4.4011740824,-0.9113062881 H,0,5.0653623834,-0.5634898985,2.3396758143 H,0,3.2465897818,-0.5091893089,-1.5532768654 H,0,7.2436195906,-0.0286624032,1.3410049645 H,0,5.4438460158,0.0298165915,-2.5691106302 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7563 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7108 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3575 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3437 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4116 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.974 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.361 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4486 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.346 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3009 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3778 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.328 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3249 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3555 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1693 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5584 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.546 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5295 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5248 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5013 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.096 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0938 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0907 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.395 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3966 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0909 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.093 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0922 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.385 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3911 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0848 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3767 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.464 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3874 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0828 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3866 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0837 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0814 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0807 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4044 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4039 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.081 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3834 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0856 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3846 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0845 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4047 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0848 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4035 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.085 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4236 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2386 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 106.8497 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.7997 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.5436 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.9301 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.8017 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 101.9826 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.2826 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 106.8263 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.783 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.7691 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1608 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.7044 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.5256 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.0274 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 112.1594 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 105.9769 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.5543 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.2851 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.644 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.7394 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.8717 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.4822 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.6965 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 112.1353 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.8502 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.6631 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 121.0478 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.2867 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.3223 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7268 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.4298 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.5808 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.4049 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.3052 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.8359 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.9795 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.1839 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.0292 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.1782 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.7885 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.241 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.8261 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.932 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.6494 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.2605 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.0897 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.202 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0674 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7305 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4059 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.6003 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.9938 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.6731 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.3965 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.9278 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4722 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.5737 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.9504 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5024 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.422 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0756 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5636 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.8414 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.595 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 115.5031 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.2008 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.2941 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9874 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.1685 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.8442 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9473 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.7686 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.2841 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9087 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.3437 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.7476 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9327 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3648 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.7026 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6288 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1515 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.2197 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 180.0134 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0309 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.4524 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.2543 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3742 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) -179.7256 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -164.7846 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -45.8915 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 75.7813 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 172.1106 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.9318 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -59.4225 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.028 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 177.7799 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 109.7146 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -130.835 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -13.0831 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.3229 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.2289 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -171.3293 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 9.2225 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.392 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.3004 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.0948 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) 179.8939 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.2775 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.2242 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 1.0608 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.522 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4768 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) -179.9669 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -54.1609 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 70.0818 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -172.7227 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -172.1547 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -47.912 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 69.2835 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 65.9592 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -169.7982 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -52.6027 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 73.4994 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -46.0563 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.4469 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -169.7198 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 70.7244 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -49.6661 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -48.3216 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -167.8774 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 71.732 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -174.9219 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 4.4967 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 67.3894 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -113.1921 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -54.2784 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 125.1401 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.0482 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.1802 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.1342 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.1011 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.6705 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.7165 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -179.4054 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.3662 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.5878 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 102.0723 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -77.5994 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -133.4224 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 46.9058 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -14.1214 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 166.2068 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.0209 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.2591 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.4235 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1853 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.4162 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.9379 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.0378 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.6081 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.4671 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.4024 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.2159 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.6536 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0667 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9354 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.7054 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.2967 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.2472 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.5291 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.5359 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.254 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -179.9439 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 0.0367 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) -0.1699 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) 179.8108 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.9722 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.0991 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1592 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.7695 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.8927 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0353 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1051 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9668 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) 179.9065 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) -0.0888 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) -0.0744 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) 179.9303 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) -179.8892 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.1309 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) 0.0921 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.8878 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) 0.0035 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9785 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.9988 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) 0.0168 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.0386 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) 179.9606 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.941 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0598 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0514 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9419 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) -179.9665 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) 0.0402 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) -0.034 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9593 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9668 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0399 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 0.758132 -1.461498 2.590177 2 9 0 -3.559832 -1.035963 1.723937 3 9 0 -6.950505 -0.992189 -1.512419 4 8 0 -0.808637 0.392201 -1.201002 5 7 0 -2.250441 1.997198 0.861964 6 7 0 1.599331 -1.025360 0.197305 7 7 0 -2.027247 2.788612 -0.222541 8 7 0 -3.931178 3.411748 0.844131 9 7 0 8.790208 0.597600 -1.731553 10 6 0 -1.522901 -0.147843 -0.109712 11 6 0 -0.843113 -1.503829 0.247717 12 6 0 -1.422201 0.829618 1.083827 13 6 0 -2.986266 -0.387590 -0.484561 14 6 0 -0.759059 -2.412507 -0.973913 15 6 0 0.515600 -1.312841 0.857065 16 6 0 -3.939059 -0.818671 0.438700 17 6 0 -3.441162 -0.169998 -1.786945 18 6 0 2.687845 -0.897230 1.032168 19 6 0 -5.272380 -1.028819 0.128399 20 6 0 -4.768618 -0.368607 -2.152258 21 6 0 -3.391855 2.374412 1.467380 22 6 0 2.414657 -1.097107 2.366582 23 6 0 -5.662827 -0.795948 -1.182435 24 6 0 3.995919 -0.576528 0.458339 25 6 0 -3.064383 3.616824 -0.177606 26 6 0 5.137625 -0.435938 1.264012 27 6 0 4.126784 -0.403082 -0.928649 28 6 0 6.368422 -0.134543 0.708856 29 6 0 5.353371 -0.101606 -1.495956 30 6 0 6.487468 0.035254 -0.680496 31 6 0 7.751765 0.344272 -1.257399 32 1 0 -1.483462 -1.972235 1.003894 33 1 0 -0.381310 1.148961 1.188645 34 1 0 -1.746028 0.371077 2.019029 35 1 0 -0.116230 -1.966648 -1.734241 36 1 0 -1.750221 -2.572450 -1.405982 37 1 0 -0.344100 -3.384457 -0.698262 38 1 0 -1.063846 1.329651 -1.269316 39 1 0 -2.719605 0.159468 -2.526922 40 1 0 -5.976161 -1.358940 0.882105 41 1 0 -5.110173 -0.197534 -3.166369 42 1 0 -3.773561 1.874724 2.347212 43 1 0 3.088281 -1.060493 3.210883 44 1 0 -3.186866 4.401174 -0.911306 45 1 0 5.065362 -0.563490 2.339676 46 1 0 3.246590 -0.509189 -1.553277 47 1 0 7.243620 -0.028662 1.341005 48 1 0 5.443846 0.029817 -2.569111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424508 0.000000 3 F 8.744978 4.687492 0.000000 4 O 4.501556 4.261924 6.303654 0.000000 5 N 4.899062 3.414318 6.055142 2.985070 0.000000 6 N 2.573649 5.380305 8.719172 3.124589 4.939471 7 N 5.808025 4.556859 6.340088 2.860975 1.360993 8 N 6.984757 4.549076 5.836465 4.801093 2.196850 9 N 9.350481 12.927971 15.822310 9.615691 11.427210 10 C 3.770703 2.880992 5.669162 1.411643 2.464685 11 C 2.837763 3.127089 6.376527 2.386400 3.822965 12 C 3.503164 2.908539 6.373510 2.405876 1.448601 13 C 4.962641 2.372094 4.139714 2.421451 2.835803 14 C 3.988612 4.125239 6.375053 2.814323 5.004014 15 C 1.756303 4.175797 7.839643 2.982685 4.313625 16 C 5.206312 1.357521 3.592462 3.735555 3.310544 17 C 6.201713 3.618048 3.614810 2.754920 3.623710 18 C 2.543538 6.287390 9.969039 4.344545 5.726548 19 C 6.527989 2.340643 2.347282 4.869456 4.339011 20 C 7.364107 4.114780 2.357727 4.143087 4.585171 21 C 5.761707 3.424134 5.733864 4.209802 1.345974 22 C 1.710804 6.009264 10.137254 5.033420 5.796700 23 C 7.476916 3.595440 1.343694 4.997520 4.860619 24 C 3.976326 7.674776 11.130178 5.174515 6.767864 25 C 6.932648 5.050720 6.174681 4.066193 2.089593 26 C 4.689397 8.730254 12.415349 6.490004 7.788794 27 C 4.984998 8.156030 11.108293 5.006499 7.045327 28 C 6.064284 10.020638 13.530094 7.445482 8.879896 29 C 6.297779 9.522916 12.336077 6.188796 8.233026 30 C 6.764825 10.386387 13.502846 7.323352 9.087323 31 C 8.183859 11.779034 14.765091 8.560722 10.357026 32 H 2.793187 2.388803 6.097613 3.302652 4.045343 33 H 3.174447 3.894025 7.418531 2.542775 2.078431 34 H 3.155212 2.314461 6.435543 3.353766 2.058519 35 H 4.440752 4.968256 6.906959 2.515540 5.196846 36 H 4.847199 3.928343 5.436130 3.117331 5.125961 37 H 3.965668 4.660838 7.073216 3.838188 5.918670 38 H 5.099589 4.559127 6.332677 0.973966 2.529028 39 H 6.395850 4.494979 4.500671 2.337526 3.883544 40 H 6.948290 2.579077 2.611053 5.840302 5.014485 41 H 8.316997 5.198232 2.598817 4.765886 5.405774 42 H 5.632553 2.984335 5.762718 4.855767 2.130929 43 H 2.444520 6.812417 11.094660 6.063087 6.585502 44 H 7.886338 6.053600 6.604141 4.670306 3.130572 45 H 4.406972 8.660043 12.625510 6.924855 7.890610 46 H 4.926208 7.572648 10.208609 4.169109 6.506359 47 H 6.758328 10.857065 14.510120 8.454453 9.719607 48 H 7.127285 10.031569 12.481227 6.410662 8.651295 6 7 8 9 10 6 N 0.000000 7 N 5.279651 0.000000 8 N 7.119891 2.269591 0.000000 9 N 7.619922 11.139793 13.281086 0.000000 10 C 3.257703 2.981588 4.402307 10.466436 0.000000 11 C 2.489379 4.477540 5.835645 10.056560 1.558385 12 C 3.654658 2.431118 3.608298 10.595919 1.545997 13 C 4.679678 3.328157 4.134398 11.883220 1.529518 14 C 2.976228 5.405968 6.876741 10.041079 2.541456 15 C 1.300923 4.945051 6.488124 8.878055 2.539166 16 C 5.547500 4.135789 4.249810 12.990383 2.566824 17 C 5.484110 3.633165 4.471195 12.255558 2.548201 18 C 1.377779 6.114885 7.900261 6.863782 4.426720 19 C 6.872058 5.022631 4.693584 14.277992 3.858939 20 C 6.819278 4.605102 4.895993 13.599718 3.841278 21 C 6.171181 2.211233 1.324906 12.719783 3.513115 22 C 2.318548 6.444600 7.932040 7.766234 4.747367 23 C 7.395624 5.194989 4.980992 14.530442 4.325479 24 C 2.452187 6.932985 8.882232 5.399946 5.564515 25 C 6.590953 1.328008 1.355485 12.331334 4.068599 26 C 3.742299 7.996434 9.860233 4.835594 6.806815 27 C 2.836022 6.968328 9.089908 4.836687 5.714433 28 C 4.878470 8.938657 10.893863 3.515206 7.933676 29 C 4.220577 8.027980 10.199144 3.515145 7.014765 30 C 5.078318 8.960528 11.057730 2.592984 8.032766 31 C 6.468732 10.132858 12.260384 1.169342 9.358354 32 H 3.324270 4.946262 5.916427 10.937780 2.137774 33 H 3.103766 2.718273 4.223797 9.640970 2.161171 34 H 4.057110 3.308805 3.924404 11.186172 2.202408 35 H 2.749554 5.343194 7.080182 9.268227 2.815292 36 H 4.022874 5.497113 6.755013 11.011624 2.758751 37 H 3.185013 6.416079 7.838017 10.017986 3.494514 38 H 3.845721 2.037755 4.125940 9.892014 1.933495 39 H 5.241989 3.563977 4.838309 11.545578 2.714673 40 H 7.613692 5.832354 5.190651 15.122993 4.720379 41 H 7.550964 5.204578 5.522776 13.996840 4.713189 42 H 6.473064 3.238585 2.155582 13.270858 3.897785 43 H 3.361526 7.264477 8.653049 7.725861 5.755196 44 H 7.320107 2.102254 2.148145 12.593264 4.909673 45 H 4.100786 8.252675 9.948714 5.638928 7.041127 46 H 2.458542 6.360794 8.523008 5.655835 4.996248 47 H 5.844608 9.814819 11.702966 3.496392 8.886544 48 H 4.852499 8.302684 10.534646 3.496001 7.390248 11 12 13 14 15 11 C 0.000000 12 C 2.545466 0.000000 13 C 2.524940 2.527397 0.000000 14 C 1.524841 3.896848 3.049624 0.000000 15 C 1.501294 2.897693 3.862527 2.487267 0.000000 16 C 3.176601 3.076950 1.395011 3.827295 4.501469 17 C 3.559328 3.649215 1.396597 3.589366 4.894165 18 C 3.667560 4.458380 5.895399 4.266330 2.218568 19 C 4.456263 4.380697 2.452186 4.847654 5.840577 20 C 4.739009 4.806922 2.440975 4.652160 6.153907 21 C 4.798376 2.532397 3.406351 5.983821 5.407081 22 C 3.907439 4.480983 6.148365 4.791832 2.435488 23 C 5.077014 5.075561 2.796027 5.167561 6.526845 24 C 4.931580 5.632451 7.048096 5.294523 3.579631 25 C 5.597859 3.472246 4.016921 6.503957 6.179678 26 C 6.159746 6.683219 8.310081 6.609540 4.722042 27 C 5.224496 6.029996 7.126916 5.283114 4.130022 28 C 7.354851 7.859009 9.433899 7.669538 5.972092 29 C 6.588099 7.309640 8.405608 6.555501 5.514329 30 C 7.547700 8.142893 9.485189 7.654396 6.312262 31 C 8.919237 9.480430 10.790654 8.950660 7.718748 32 H 1.096018 2.803663 2.642918 2.151817 2.110121 33 H 2.852350 1.093810 3.456356 4.183706 2.640996 34 H 2.732778 1.090746 2.895121 4.204777 3.049705 35 H 2.161185 4.179255 3.506028 1.090926 2.746187 36 H 2.167837 4.228571 2.674030 1.093009 3.441212 37 H 2.163482 4.700700 4.000990 1.092182 2.729417 38 H 3.221602 2.432228 2.694523 3.766152 3.741512 39 H 3.739840 3.894852 2.131108 3.587567 4.907710 40 H 5.174130 5.056583 3.427940 5.636751 6.491973 41 H 5.618736 5.720170 3.426252 5.352118 7.005802 42 H 4.940650 2.866580 3.709021 6.204631 5.547794 43 H 4.942951 5.333042 7.142074 5.843157 3.496116 44 H 6.457985 4.455402 4.811924 7.233562 7.034583 45 H 6.338029 6.753250 8.534399 6.951447 4.843552 46 H 4.578052 5.526693 6.324984 4.472528 3.730135 47 H 8.292565 8.712017 10.397695 8.665127 6.866554 48 H 7.057793 7.818327 8.694042 6.854607 6.150530 16 17 18 19 20 16 C 0.000000 17 C 2.371112 0.000000 18 C 6.653889 6.785352 0.000000 19 C 1.384989 2.785584 8.012447 0.000000 20 C 2.757497 1.391057 8.125199 2.427149 0.000000 21 C 3.399028 4.131233 6.917789 4.112326 4.745673 22 C 6.645597 7.238918 1.376678 8.006539 8.517633 23 C 2.366426 2.386010 8.639934 1.387430 1.386646 24 C 7.938696 7.779251 1.463962 9.285192 9.147435 25 C 4.562731 4.131822 7.411367 5.152756 4.763123 26 C 9.122161 9.109043 2.503590 10.488534 10.478984 27 C 8.191470 7.620027 2.481840 9.479092 8.979231 28 C 10.333691 10.122165 3.772647 11.689523 11.501062 29 C 9.518736 8.799612 3.758917 10.789108 10.146758 30 C 10.521133 9.992199 4.270816 11.835564 11.359078 31 C 11.870322 11.217242 5.694447 13.169441 12.572548 32 H 2.771301 3.856090 4.307696 4.001553 4.829614 33 H 4.134195 4.467268 3.692031 5.457968 5.719539 34 H 2.953359 4.201390 4.716114 4.239027 5.204116 35 H 4.544617 3.779669 4.081607 5.561909 4.936921 36 H 3.357023 2.962464 5.333608 4.140378 3.811112 37 H 4.560666 4.594537 4.286418 5.524522 5.548497 38 H 3.974852 2.858062 4.932648 5.022723 4.170013 39 H 3.352422 1.084785 6.559288 3.870325 2.148881 40 H 2.153668 3.868285 8.677598 1.082755 3.412664 41 H 3.841073 2.165449 8.884052 3.401889 1.083673 42 H 3.305176 4.624135 7.152821 3.949703 5.125223 43 H 7.558240 8.270725 2.221217 8.910857 9.537970 44 H 5.443812 4.661225 8.146313 5.908907 5.176168 45 H 9.206434 9.462811 2.733779 10.581833 10.813077 46 H 7.463062 6.700424 2.673443 8.698902 8.038787 47 H 11.246802 11.134119 4.648104 12.614316 12.514484 48 H 9.889679 8.921607 4.628624 11.101116 10.228731 21 22 23 24 25 21 C 0.000000 22 C 6.824631 0.000000 23 C 4.714872 8.827909 0.000000 24 C 8.019065 2.532347 9.799575 0.000000 25 C 2.087297 7.662501 5.218635 8.236291 0.000000 26 C 8.982842 3.011206 11.079914 1.404410 9.261538 27 C 8.365725 3.777777 9.800778 1.403904 8.272641 28 C 10.106098 4.393955 12.196942 2.426290 10.190014 29 C 9.559864 4.954418 11.042511 2.426417 9.296416 30 C 10.377189 5.211018 12.189032 2.806962 10.213637 31 C 11.650157 6.610260 13.463173 4.230604 11.351855 32 H 4.769708 4.221149 4.861150 5.680602 5.927296 33 H 3.262331 3.774889 6.107300 4.761385 3.893054 34 H 2.650738 4.425795 5.191593 6.025252 4.134990 35 H 6.310697 4.896758 5.695592 4.863087 6.503067 36 H 5.951690 5.809912 4.302839 6.362194 6.445389 37 H 6.866104 4.715504 5.934953 5.296976 7.529207 38 H 3.741745 5.586492 5.067183 5.676225 3.228798 39 H 4.616530 7.203195 3.373874 7.385915 4.194218 40 H 4.578111 8.525143 2.162744 10.011699 5.861712 41 H 5.571280 9.383275 2.144650 9.808316 5.259971 42 H 1.081430 6.864853 4.812507 8.363091 3.148421 43 H 7.538602 1.080720 9.795567 2.938457 8.438864 44 H 3.131763 8.506039 5.763156 8.845668 1.080982 45 H 8.995370 2.704017 11.293952 2.164095 9.481798 46 H 7.842734 4.050068 8.921741 2.147703 7.664518 47 H 10.904313 5.050966 13.173187 3.409812 11.038599 48 H 9.992997 5.899746 11.223322 3.410220 9.538127 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.383437 2.788992 0.000000 29 C 2.788503 1.384645 2.427469 0.000000 30 C 2.413547 2.413824 1.404742 1.403524 0.000000 31 C 3.714831 3.715791 2.451338 2.451124 1.423643 32 H 6.801960 6.137738 8.069464 7.516036 8.390644 33 H 5.742493 5.216769 6.887413 6.454267 7.205146 34 H 6.971801 6.616498 8.235078 7.935995 8.671255 35 H 6.239839 4.593135 7.167709 5.783745 6.980460 36 H 7.689992 6.282769 8.736606 7.521581 8.670984 37 H 6.526377 5.378706 7.589458 6.623791 7.639702 38 H 6.927720 5.482796 7.829153 6.578795 7.684043 39 H 8.744242 7.052942 9.651370 8.142727 9.391215 40 H 11.158586 10.308346 12.406365 11.644499 12.638336 41 H 11.167027 9.506367 12.115259 10.596473 11.863348 42 H 9.269398 8.850713 10.468104 10.098352 10.855385 43 H 2.894855 4.318149 4.228103 5.310785 5.281852 44 H 9.870503 8.750466 10.700523 9.672254 10.616368 45 H 1.085608 3.404205 2.131088 3.874062 3.391506 46 H 3.393891 1.084509 3.873427 2.146611 3.400214 47 H 2.146396 3.873782 1.084801 3.409796 2.159240 48 H 3.873439 2.147828 3.409827 1.084951 2.157786 31 32 33 34 35 31 C 0.000000 32 H 9.786168 0.000000 33 H 8.530977 3.315228 0.000000 34 H 10.047078 2.567207 1.776822 0.000000 35 H 8.214200 3.060513 4.280251 4.712562 0.000000 36 H 9.940678 2.497783 4.738660 4.516090 1.773323 37 H 8.930794 2.487942 4.910568 4.842842 1.770695 38 H 8.870519 4.030634 2.557357 3.492485 3.461173 39 H 10.549665 4.305679 4.500240 4.653848 3.453444 40 H 13.997656 4.536001 6.138884 4.709520 6.446190 41 H 13.014115 5.804627 6.568207 6.207185 5.488189 42 H 12.172455 4.674201 3.657373 2.545496 6.692568 43 H 6.609614 5.157801 4.583579 5.180777 5.961901 44 H 11.671841 6.869492 4.780986 5.186961 7.117245 45 H 4.580365 6.830518 5.824397 6.882679 6.739032 46 H 4.594839 5.572523 4.840377 6.201812 3.669536 47 H 2.673761 8.947238 7.716836 9.024039 8.208552 48 H 2.673193 8.047495 7.021798 8.535911 5.966350 36 37 38 39 40 36 H 0.000000 37 H 1.771271 0.000000 38 H 3.964363 4.802806 0.000000 39 H 3.107988 4.641813 2.385883 0.000000 40 H 4.956462 6.190347 5.998997 4.952997 0.000000 41 H 4.475318 6.242074 4.722697 2.500232 4.299877 42 H 6.160984 6.978188 4.551805 5.273529 4.177867 43 H 6.856571 5.697672 6.559354 8.254832 9.363567 44 H 7.137232 8.291125 3.750952 4.562961 6.646458 45 H 8.032313 6.815365 7.360435 9.209352 11.165684 46 H 5.408036 4.678810 4.694872 6.081988 9.576654 47 H 9.741969 8.543621 8.813216 10.689345 13.294466 48 H 7.738169 6.975504 6.762329 8.164590 12.010666 41 42 43 44 45 41 H 0.000000 42 H 6.039897 0.000000 43 H 10.422509 7.513076 0.000000 44 H 5.471063 4.164745 9.284380 0.000000 45 H 11.575491 9.169052 2.216949 10.164450 0.000000 46 H 8.516730 8.377313 4.798564 8.118691 4.297204 47 H 13.151469 11.225578 4.672040 11.553847 2.455237 48 H 10.573350 10.608228 6.336071 9.815614 4.958976 46 47 48 46 H 0.000000 47 H 4.958228 0.000000 48 H 2.479996 4.304835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935932 0.0606233 0.0594475 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.3327284929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-83752.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1435 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2427 673. Error on total polarization charges = 0.00900 SCF Done: E(RM06L) = -1795.28759463 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13628801D+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= 7.4257, EpsInf= 1.9740) 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= 7.4257, EpsInf= 1.9740) 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= 7.72D+02 1.55D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 1.89D+02 3.05D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.31D+00 1.85D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 1.78D-02 9.80D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 4.53D-05 4.24D-04. 118 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.57D-08 1.81D-05. 29 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.99D-11 4.71D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 3.38D-14 9.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 870 with 147 vectors. Isotropic polarizability for W= 0.000000 370.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58497 -24.54801 -24.53806 -18.99400 -14.29235 Alpha occ. eigenvalues -- -14.23034 -14.20117 -14.19513 -14.19504 -10.16560 Alpha occ. eigenvalues -- -10.16230 -10.15345 -10.13872 -10.13841 -10.12372 Alpha occ. eigenvalues -- -10.12073 -10.11514 -10.11259 -10.11093 -10.10447 Alpha occ. eigenvalues -- -10.09966 -10.09764 -10.09249 -10.09149 -10.08703 Alpha occ. eigenvalues -- -10.08560 -10.08509 -10.08371 -10.08096 -10.07834 Alpha occ. eigenvalues -- -10.05993 -7.93904 -5.85041 -5.84637 -5.84250 Alpha occ. eigenvalues -- -1.21895 -1.21238 -1.05745 -1.01392 -0.94223 Alpha occ. eigenvalues -- -0.88549 -0.87099 -0.84645 -0.84313 -0.82210 Alpha occ. eigenvalues -- -0.79518 -0.77727 -0.76768 -0.74165 -0.73408 Alpha occ. eigenvalues -- -0.73359 -0.71279 -0.69726 -0.64213 -0.62799 Alpha occ. eigenvalues -- -0.60729 -0.60454 -0.60099 -0.59387 -0.57648 Alpha occ. eigenvalues -- -0.56674 -0.55581 -0.53141 -0.52628 -0.51217 Alpha occ. eigenvalues -- -0.51089 -0.50534 -0.48583 -0.48338 -0.46659 Alpha occ. eigenvalues -- -0.46347 -0.44881 -0.44365 -0.43980 -0.43277 Alpha occ. eigenvalues -- -0.42676 -0.42339 -0.41888 -0.41211 -0.40948 Alpha occ. eigenvalues -- -0.40465 -0.40217 -0.40014 -0.39662 -0.39146 Alpha occ. eigenvalues -- -0.38192 -0.37518 -0.37269 -0.36213 -0.35695 Alpha occ. eigenvalues -- -0.34671 -0.34339 -0.33970 -0.33457 -0.33237 Alpha occ. eigenvalues -- -0.33103 -0.32864 -0.32728 -0.32590 -0.31866 Alpha occ. eigenvalues -- -0.30610 -0.30009 -0.28199 -0.27944 -0.26369 Alpha occ. eigenvalues -- -0.26148 -0.26068 -0.25466 -0.25231 -0.24712 Alpha occ. eigenvalues -- -0.24368 -0.22989 -0.21246 Alpha virt. eigenvalues -- -0.08889 -0.05810 -0.04315 -0.04169 -0.03507 Alpha virt. eigenvalues -- -0.03151 -0.01163 0.00318 0.00582 0.01023 Alpha virt. eigenvalues -- 0.05766 0.06642 0.07644 0.07980 0.08942 Alpha virt. eigenvalues -- 0.10199 0.10697 0.10749 0.11396 0.11705 Alpha virt. eigenvalues -- 0.12565 0.12707 0.13433 0.13669 0.14504 Alpha virt. eigenvalues -- 0.14772 0.15027 0.15246 0.15546 0.16486 Alpha virt. eigenvalues -- 0.16954 0.17375 0.18003 0.18647 0.19239 Alpha virt. eigenvalues -- 0.19663 0.19966 0.20218 0.20963 0.21960 Alpha virt. eigenvalues -- 0.22756 0.23130 0.23862 0.24694 0.25277 Alpha virt. eigenvalues -- 0.27251 0.28491 0.28725 0.29392 0.30532 Alpha virt. eigenvalues -- 0.31563 0.31814 0.32272 0.33745 0.34798 Alpha virt. eigenvalues -- 0.36252 0.37111 0.37585 0.38332 0.39148 Alpha virt. eigenvalues -- 0.40485 0.41696 0.42868 0.43874 0.46625 Alpha virt. eigenvalues -- 0.47372 0.48538 0.49196 0.49712 0.50228 Alpha virt. eigenvalues -- 0.50430 0.50824 0.51050 0.51976 0.52601 Alpha virt. eigenvalues -- 0.52820 0.53435 0.54119 0.54365 0.55057 Alpha virt. eigenvalues -- 0.55250 0.55932 0.56627 0.57120 0.57182 Alpha virt. eigenvalues -- 0.57205 0.57641 0.57935 0.58450 0.58996 Alpha virt. eigenvalues -- 0.59460 0.59788 0.60578 0.60639 0.61658 Alpha virt. eigenvalues -- 0.62188 0.62924 0.63249 0.63868 0.64229 Alpha virt. eigenvalues -- 0.64267 0.64563 0.64790 0.65491 0.66254 Alpha virt. eigenvalues -- 0.67364 0.68537 0.69762 0.70449 0.71478 Alpha virt. eigenvalues -- 0.71567 0.71881 0.72702 0.73226 0.73586 Alpha virt. eigenvalues -- 0.75011 0.75602 0.76332 0.76705 0.76871 Alpha virt. eigenvalues -- 0.76965 0.77401 0.78656 0.78883 0.79374 Alpha virt. eigenvalues -- 0.80238 0.80497 0.80694 0.81028 0.81288 Alpha virt. eigenvalues -- 0.82023 0.82226 0.83167 0.83811 0.84456 Alpha virt. eigenvalues -- 0.84653 0.85115 0.85767 0.86066 0.86378 Alpha virt. eigenvalues -- 0.86702 0.87492 0.87925 0.88451 0.88981 Alpha virt. eigenvalues -- 0.90190 0.91768 0.91864 0.92887 0.93479 Alpha virt. eigenvalues -- 0.93773 0.95430 0.95579 0.95784 0.97538 Alpha virt. eigenvalues -- 0.97978 0.99315 0.99916 1.00603 1.01474 Alpha virt. eigenvalues -- 1.02548 1.03127 1.04657 1.06108 1.08090 Alpha virt. eigenvalues -- 1.08573 1.10371 1.10778 1.11909 1.12729 Alpha virt. eigenvalues -- 1.13977 1.14781 1.15585 1.16320 1.16879 Alpha virt. eigenvalues -- 1.17564 1.18268 1.19226 1.19971 1.20638 Alpha virt. eigenvalues -- 1.21065 1.22256 1.22958 1.23672 1.25237 Alpha virt. eigenvalues -- 1.26414 1.26884 1.28206 1.28859 1.30230 Alpha virt. eigenvalues -- 1.30537 1.31011 1.31397 1.32591 1.33100 Alpha virt. eigenvalues -- 1.33320 1.33932 1.34501 1.35257 1.35693 Alpha virt. eigenvalues -- 1.36163 1.36624 1.37213 1.38585 1.39738 Alpha virt. eigenvalues -- 1.40707 1.41262 1.41638 1.43073 1.44224 Alpha virt. eigenvalues -- 1.44814 1.46042 1.47495 1.48085 1.48539 Alpha virt. eigenvalues -- 1.49772 1.51077 1.52056 1.52960 1.54152 Alpha virt. eigenvalues -- 1.57345 1.57965 1.59305 1.60200 1.61725 Alpha virt. eigenvalues -- 1.62909 1.63766 1.65047 1.67714 1.69230 Alpha virt. eigenvalues -- 1.70613 1.72019 1.72782 1.73323 1.74308 Alpha virt. eigenvalues -- 1.74604 1.75043 1.75609 1.76853 1.78274 Alpha virt. eigenvalues -- 1.78564 1.78715 1.79038 1.79731 1.80827 Alpha virt. eigenvalues -- 1.80949 1.81357 1.82986 1.83961 1.84395 Alpha virt. eigenvalues -- 1.85423 1.85939 1.86302 1.87428 1.88408 Alpha virt. eigenvalues -- 1.89570 1.90062 1.90610 1.91233 1.91832 Alpha virt. eigenvalues -- 1.91912 1.92146 1.92690 1.93158 1.94711 Alpha virt. eigenvalues -- 1.95093 1.96407 1.96881 1.97095 1.97841 Alpha virt. eigenvalues -- 1.98896 1.99607 2.01564 2.02339 2.03228 Alpha virt. eigenvalues -- 2.04162 2.04320 2.04987 2.05199 2.06567 Alpha virt. eigenvalues -- 2.07848 2.08109 2.08843 2.09517 2.10384 Alpha virt. eigenvalues -- 2.11130 2.11411 2.13278 2.13855 2.14530 Alpha virt. eigenvalues -- 2.17738 2.18795 2.20398 2.21149 2.22385 Alpha virt. eigenvalues -- 2.23728 2.24183 2.24524 2.25869 2.26269 Alpha virt. eigenvalues -- 2.26681 2.27156 2.27902 2.28927 2.30253 Alpha virt. eigenvalues -- 2.30520 2.30904 2.31691 2.32778 2.33175 Alpha virt. eigenvalues -- 2.35081 2.35674 2.36580 2.37743 2.38531 Alpha virt. eigenvalues -- 2.39653 2.40304 2.41314 2.41675 2.42227 Alpha virt. eigenvalues -- 2.43038 2.45277 2.46576 2.47143 2.48328 Alpha virt. eigenvalues -- 2.48870 2.49317 2.49470 2.50428 2.51138 Alpha virt. eigenvalues -- 2.52128 2.53850 2.54982 2.55853 2.57402 Alpha virt. eigenvalues -- 2.57916 2.58175 2.59504 2.60082 2.60180 Alpha virt. eigenvalues -- 2.61005 2.61708 2.62035 2.62453 2.62995 Alpha virt. eigenvalues -- 2.63707 2.65957 2.66453 2.67571 2.67927 Alpha virt. eigenvalues -- 2.70057 2.70744 2.71080 2.71904 2.72959 Alpha virt. eigenvalues -- 2.74493 2.75887 2.77920 2.78390 2.79082 Alpha virt. eigenvalues -- 2.80937 2.82007 2.82175 2.83054 2.85143 Alpha virt. eigenvalues -- 2.85881 2.86332 2.87183 2.89735 2.92823 Alpha virt. eigenvalues -- 2.93327 2.95451 2.96086 2.97102 2.98020 Alpha virt. eigenvalues -- 3.00887 3.01801 3.05543 3.08455 3.09735 Alpha virt. eigenvalues -- 3.10767 3.11503 3.13181 3.15182 3.16846 Alpha virt. eigenvalues -- 3.17866 3.22920 3.23332 3.25028 3.25319 Alpha virt. eigenvalues -- 3.30934 3.31207 3.32276 3.35830 3.36947 Alpha virt. eigenvalues -- 3.41147 3.42188 3.44283 3.46829 3.47608 Alpha virt. eigenvalues -- 3.50724 3.51095 3.51720 3.52842 3.54883 Alpha virt. eigenvalues -- 3.57647 3.59127 3.62515 3.80636 3.86339 Alpha virt. eigenvalues -- 3.89842 4.03489 4.11629 4.14400 4.16146 Alpha virt. eigenvalues -- 4.17080 4.17675 4.21856 4.22896 4.23216 Alpha virt. eigenvalues -- 4.25033 4.27086 4.31230 4.36371 4.40962 Alpha virt. eigenvalues -- 4.43958 4.44888 4.49630 4.51299 4.52232 Alpha virt. eigenvalues -- 4.52658 4.56944 4.60453 4.68638 4.72846 Alpha virt. eigenvalues -- 4.72979 4.84690 4.95681 5.00351 5.34979 Alpha virt. eigenvalues -- 5.75288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.395446 -0.000069 -0.000000 0.000078 0.000091 -0.080538 2 F -0.000069 9.161068 -0.000001 0.000015 -0.001185 -0.000000 3 F -0.000000 -0.000001 9.137195 0.000000 -0.000000 -0.000000 4 O 0.000078 0.000015 0.000000 8.273409 -0.003647 0.002207 5 N 0.000091 -0.001185 -0.000000 -0.003647 6.766808 0.000004 6 N -0.080538 -0.000000 -0.000000 0.002207 0.000004 6.925503 7 N -0.000002 -0.000005 0.000000 -0.011810 0.253846 0.000001 8 N 0.000000 0.000015 -0.000000 -0.000011 -0.082347 0.000000 9 N -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C -0.003183 -0.000382 0.000000 0.209746 -0.040741 -0.002753 11 C -0.064760 -0.004841 -0.000000 -0.065635 0.003448 -0.061620 12 C 0.002875 -0.000207 -0.000000 -0.045140 0.230765 -0.001758 13 C -0.000266 -0.053363 0.000066 -0.052740 -0.011940 -0.000023 14 C 0.004101 0.000079 -0.000000 -0.001789 -0.000082 -0.004619 15 C 0.270549 -0.000007 0.000000 -0.000242 0.000406 0.435664 16 C -0.000033 0.241525 0.002948 0.002590 0.000591 -0.000001 17 C 0.000003 0.003002 0.003028 -0.005420 0.000593 0.000002 18 C -0.089053 0.000000 -0.000000 0.000246 -0.000003 0.421709 19 C -0.000001 -0.034649 -0.032264 -0.000064 -0.000016 0.000000 20 C -0.000000 -0.000022 -0.036736 0.000859 0.000004 0.000000 21 C 0.000001 0.000444 0.000000 -0.000163 0.372671 -0.000000 22 C 0.310447 0.000000 0.000000 -0.000010 -0.000001 -0.114572 23 C -0.000000 0.002378 0.256862 -0.000011 0.000026 0.000000 24 C 0.002584 0.000000 -0.000000 0.000006 -0.000000 -0.062117 25 C 0.000000 -0.000001 0.000000 0.000219 -0.113107 -0.000000 26 C 0.000259 0.000000 0.000000 -0.000000 0.000000 0.004417 27 C 0.000117 -0.000000 0.000000 -0.000019 0.000000 -0.007856 28 C 0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000120 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000660 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.003903 0.010699 0.000000 0.003113 -0.000020 0.003247 33 H -0.003788 0.000185 0.000000 -0.000447 -0.035319 0.000803 34 H -0.000212 0.008129 0.000000 0.003519 -0.032561 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0.000000 36 H -0.026893 -0.000041 -0.000058 -0.000001 -0.000003 -0.000000 37 H 0.555870 0.000003 0.000006 0.000000 0.000000 0.000000 38 H 0.000003 0.345010 -0.001006 0.000000 0.000002 -0.000016 39 H 0.000006 -0.001006 0.518860 0.000013 -0.003807 0.000000 40 H 0.000000 0.000000 0.000013 0.487797 -0.000118 0.000015 41 H 0.000000 0.000002 -0.003807 -0.000118 0.506223 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000015 -0.000000 0.462036 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000002 -0.000003 -0.000000 -0.000000 -0.000091 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 -0.030299 -0.000000 -0.000021 0.000087 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000077 -0.000000 -0.000000 5 N 0.000000 0.004593 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003638 0.000000 -0.000011 0.014530 0.000001 -0.000004 7 N 0.000000 -0.045897 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.038599 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000724 0.000714 10 C 0.000000 0.000004 0.000000 0.000001 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000042 0.000000 0.000000 12 C 0.000001 -0.000130 0.000000 0.000000 -0.000000 0.000000 13 C -0.000000 0.000006 0.000000 0.000000 0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000018 -0.000000 -0.000000 15 C 0.002830 -0.000000 -0.000001 -0.000325 -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 -0.006869 0.000000 -0.008457 -0.008702 -0.000145 -0.000129 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006172 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.364767 -0.000000 0.003772 0.000555 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004247 0.000000 -0.034353 -0.036730 0.001456 0.001567 25 C 0.000000 0.404469 0.000000 -0.000000 0.000000 0.000000 26 C 0.001654 -0.000000 0.371478 0.003725 -0.025044 0.000447 27 C -0.000190 -0.000000 0.003963 0.375501 0.000514 -0.025090 28 C 0.000081 -0.000000 -0.028550 0.000483 0.375770 0.003335 29 C 0.000001 -0.000000 0.000548 -0.031764 0.003236 0.376411 30 C -0.000001 0.000000 0.002471 0.002554 -0.036244 -0.036985 31 C 0.000000 0.000000 -0.000174 -0.000152 -0.003451 -0.003654 32 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000004 -0.000000 0.000002 0.000000 -0.000000 34 H 0.000000 0.000005 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000165 0.000000 -0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000002 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000003 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000091 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.463790 -0.000000 0.000454 -0.000006 0.000001 0.000000 44 H -0.000000 0.487997 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000454 -0.000000 0.539616 -0.000146 -0.003864 0.000017 46 H -0.000006 -0.000000 -0.000146 0.513326 0.000016 -0.003646 47 H 0.000001 -0.000000 -0.003864 0.000016 0.505444 -0.000139 48 H 0.000000 0.000000 0.000017 -0.003646 -0.000139 0.505942 Mulliken charges: 1 1 S 0.288954 2 F -0.333663 3 F -0.328718 4 O -0.615721 5 N -0.264613 6 N -0.482417 7 N -0.337508 8 N -0.515471 9 N -0.526997 10 C 0.294105 11 C -0.122838 12 C -0.107898 13 C -0.022046 14 C -0.378636 15 C 0.062140 16 C 0.382569 17 C -0.154997 18 C 0.290639 19 C -0.283607 20 C -0.218184 21 C 0.251499 22 C -0.407945 23 C 0.424582 24 C 0.067053 25 C 0.207064 26 C -0.163114 27 C -0.154573 28 C -0.138501 29 C -0.132784 30 C 0.057858 31 C 0.269619 32 H 0.141675 33 H 0.181532 34 H 0.167083 35 H 0.157056 36 H 0.132458 37 H 0.142521 38 H 0.358836 39 H 0.163295 40 H 0.195952 41 H 0.177959 42 H 0.203212 43 H 0.204436 44 H 0.181466 45 H 0.153258 46 H 0.170473 47 H 0.181724 48 H 0.181214 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288954 2 F -0.333663 3 F -0.328718 4 O -0.256886 5 N -0.264613 6 N -0.482417 7 N -0.337508 8 N -0.515471 9 N -0.526997 10 C 0.294105 11 C 0.018837 12 C 0.240718 13 C -0.022046 14 C 0.053400 15 C 0.062140 16 C 0.382569 17 C 0.008297 18 C 0.290639 19 C -0.087655 20 C -0.040225 21 C 0.454711 22 C -0.203509 23 C 0.424582 24 C 0.067053 25 C 0.388530 26 C -0.009856 27 C 0.015900 28 C 0.043222 29 C 0.048429 30 C 0.057858 31 C 0.269619 APT charges: 1 1 S -0.221348 2 F -0.652012 3 F -0.716286 4 O -0.860224 5 N -0.304765 6 N -0.641254 7 N -0.407785 8 N -0.603330 9 N -0.631956 10 C 0.690259 11 C 0.077242 12 C 0.309598 13 C -0.252021 14 C 0.012911 15 C 0.482850 16 C 0.729723 17 C 0.058868 18 C 0.110283 19 C -0.265527 20 C -0.199110 21 C 0.393174 22 C -0.030411 23 C 0.868080 24 C 0.421003 25 C 0.326635 26 C -0.216170 27 C -0.237910 28 C 0.117040 29 C 0.146176 30 C -0.219119 31 C 0.558416 32 H -0.018279 33 H -0.028256 34 H 0.040026 35 H 0.032143 36 H -0.016689 37 H -0.022830 38 H 0.459895 39 H 0.098673 40 H 0.087659 41 H 0.054484 42 H 0.097737 43 H 0.107256 44 H 0.057758 45 H 0.039495 46 H 0.086556 47 H 0.041550 48 H 0.039790 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.221348 2 F -0.652012 3 F -0.716286 4 O -0.400329 5 N -0.304765 6 N -0.641254 7 N -0.407785 8 N -0.603330 9 N -0.631956 10 C 0.690259 11 C 0.058963 12 C 0.321368 13 C -0.252021 14 C 0.005535 15 C 0.482850 16 C 0.729723 17 C 0.157541 18 C 0.110283 19 C -0.177869 20 C -0.144626 21 C 0.490911 22 C 0.076846 23 C 0.868080 24 C 0.421003 25 C 0.384393 26 C -0.176675 27 C -0.151354 28 C 0.158590 29 C 0.185967 30 C -0.219119 31 C 0.558416 Electronic spatial extent (au): = 17558.4969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3404 Y= -2.8339 Z= 5.0040 Tot= 7.8480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -256.7887 YY= -188.2131 ZZ= -166.6751 XY= -0.1386 XZ= 27.1858 YZ= -4.7240 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8964 YY= 15.6792 ZZ= 37.2172 XY= -0.1386 XZ= 27.1858 YZ= -4.7240 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -662.0601 YYY= 24.6314 ZZZ= -38.4086 XYY= 9.9273 XXY= -107.1233 XXZ= 228.4829 XZZ= -27.9074 YZZ= 15.1256 YYZ= -38.3204 XYZ= 31.4733 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26821.0419 YYYY= -2552.4899 ZZZZ= -2003.1209 XXXY= -58.2161 XXXZ= 1908.5557 YYYX= 532.6826 YYYZ= -33.8674 ZZZX= 112.5623 ZZZY= 58.1977 XXYY= -3830.0234 XXZZ= -3523.0177 YYZZ= -785.9035 XXYZ= 20.6012 YYXZ= 73.2271 ZZXY= 53.0627 N-N= 3.102332728493D+03 E-N=-1.040698748328D+04 KE= 1.783675732435D+03 Exact polarizability: 522.768 40.753 216.060 -45.929 -46.162 372.181 Approx polarizability: 715.370 67.054 289.075 -89.303 -84.095 595.793 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 --- -1.6857 -0.0019 -0.0014 -0.0009 3.7173 5.4051 Low frequencies --- 11.4336 21.1213 22.9254 Diagonal vibrational polarizability: 63.7864920 190.6212810 74.3610087 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 -- 11.3444 21.0023 22.8401 Red. masses -- 9.2625 4.9884 5.2923 Frc consts -- 0.0007 0.0013 0.0016 IR Inten -- 0.5515 0.3183 0.2413 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.17 0.03 -0.03 0.00 -0.07 0.01 -0.03 0.05 2 9 -0.04 -0.06 -0.04 0.07 -0.04 -0.00 -0.06 -0.01 -0.02 3 9 0.07 -0.10 -0.16 -0.05 0.01 0.13 0.04 0.08 -0.12 4 8 0.01 0.13 0.10 -0.04 0.03 -0.07 0.05 -0.04 0.07 5 7 -0.12 0.00 0.11 0.00 -0.01 -0.01 0.03 -0.02 0.04 6 7 0.03 0.05 0.01 0.01 0.01 -0.05 -0.02 -0.05 0.04 7 7 -0.12 0.04 0.14 -0.03 0.01 -0.01 0.08 -0.02 0.05 8 7 -0.17 -0.06 0.11 -0.01 -0.02 0.04 0.06 0.01 -0.00 9 7 0.07 -0.25 -0.10 0.08 -0.07 0.11 -0.10 0.09 -0.10 10 6 -0.01 0.06 0.05 -0.01 0.01 -0.05 0.01 -0.03 0.05 11 6 0.02 0.07 0.03 0.01 0.01 -0.09 -0.02 -0.04 0.06 12 6 -0.08 0.02 0.09 0.02 -0.00 -0.05 -0.00 -0.04 0.06 13 6 0.01 0.02 -0.00 -0.02 0.00 -0.01 0.02 -0.01 0.01 14 6 0.05 0.10 0.01 0.03 0.05 -0.12 -0.03 -0.06 0.08 15 6 0.02 0.09 0.02 0.00 0.01 -0.07 -0.01 -0.05 0.05 16 6 -0.01 -0.04 -0.05 0.02 -0.02 0.02 -0.02 0.01 -0.03 17 6 0.05 0.05 -0.01 -0.07 0.03 0.01 0.06 0.01 -0.01 18 6 0.03 0.07 0.00 -0.00 0.02 -0.03 -0.01 -0.03 0.02 19 6 0.01 -0.08 -0.10 0.01 -0.02 0.06 -0.01 0.03 -0.07 20 6 0.07 0.01 -0.07 -0.08 0.03 0.06 0.07 0.04 -0.05 21 6 -0.15 -0.06 0.09 0.01 -0.02 0.02 0.01 -0.00 0.01 22 6 0.03 0.14 0.01 -0.03 0.02 -0.04 0.01 -0.02 0.03 23 6 0.05 -0.06 -0.11 -0.04 0.01 0.08 0.03 0.05 -0.08 24 6 0.04 0.01 -0.02 0.01 0.02 -0.01 -0.03 -0.01 -0.00 25 6 -0.16 0.00 0.14 -0.04 -0.01 0.02 0.10 0.01 0.03 26 6 0.04 0.02 -0.03 -0.05 0.20 0.04 -0.05 0.20 -0.00 27 6 0.04 -0.07 -0.03 0.08 -0.17 -0.02 -0.02 -0.19 -0.02 28 6 0.05 -0.04 -0.05 -0.03 0.18 0.07 -0.07 0.22 -0.03 29 6 0.05 -0.14 -0.05 0.10 -0.19 0.01 -0.04 -0.17 -0.05 30 6 0.05 -0.12 -0.06 0.05 -0.02 0.05 -0.06 0.04 -0.05 31 6 0.06 -0.19 -0.08 0.07 -0.04 0.08 -0.08 0.07 -0.08 32 1 0.04 0.04 0.02 0.01 -0.02 -0.11 -0.02 -0.02 0.07 33 1 -0.10 0.06 0.13 0.02 0.01 -0.07 -0.00 -0.06 0.09 34 1 -0.09 -0.02 0.07 0.05 -0.01 -0.04 -0.04 -0.04 0.04 35 1 0.02 0.14 0.01 0.04 0.07 -0.09 -0.04 -0.07 0.06 36 1 0.05 0.06 0.02 0.03 0.06 -0.14 -0.04 -0.06 0.09 37 1 0.09 0.11 -0.01 0.02 0.04 -0.14 -0.04 -0.06 0.08 38 1 -0.03 0.12 0.12 -0.05 0.02 -0.05 0.07 -0.03 0.07 39 1 0.06 0.09 0.02 -0.10 0.05 -0.01 0.09 -0.00 0.02 40 1 -0.00 -0.13 -0.14 0.04 -0.04 0.08 -0.04 0.04 -0.09 41 1 0.10 0.02 -0.07 -0.12 0.05 0.07 0.11 0.05 -0.06 42 1 -0.16 -0.10 0.06 0.04 -0.03 0.02 -0.02 -0.00 -0.01 43 1 0.03 0.17 0.01 -0.04 0.00 -0.03 0.02 -0.02 0.02 44 1 -0.16 0.02 0.16 -0.07 -0.00 0.03 0.14 0.02 0.03 45 1 0.04 0.08 -0.02 -0.11 0.37 0.06 -0.06 0.36 0.02 46 1 0.03 -0.08 -0.02 0.12 -0.31 -0.06 -0.00 -0.34 -0.02 47 1 0.05 -0.03 -0.06 -0.07 0.33 0.11 -0.09 0.39 -0.03 48 1 0.05 -0.20 -0.06 0.16 -0.35 -0.01 -0.03 -0.31 -0.06 4 5 6 A A A Frequencies -- 31.7610 37.4838 51.3125 Red. masses -- 8.5493 6.8326 8.4359 Frc consts -- 0.0051 0.0057 0.0131 IR Inten -- 0.4912 0.8418 0.5898 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.05 0.04 0.03 -0.02 0.01 -0.07 0.25 0.01 2 9 0.05 -0.24 -0.04 -0.02 0.22 0.03 -0.00 -0.10 -0.05 3 9 -0.05 0.29 0.08 0.01 0.18 -0.00 -0.05 0.13 -0.00 4 8 0.02 -0.03 0.04 0.04 -0.04 -0.03 0.00 -0.11 -0.05 5 7 -0.04 -0.05 -0.02 -0.03 -0.05 0.00 0.04 -0.10 -0.01 6 7 0.03 -0.02 0.02 0.02 -0.02 0.00 0.01 -0.12 -0.03 7 7 0.05 -0.02 0.01 -0.21 -0.11 -0.08 -0.01 -0.11 -0.02 8 7 -0.15 -0.18 -0.25 -0.13 -0.17 0.09 0.19 0.08 0.22 9 7 0.01 0.00 -0.03 0.01 0.04 0.00 -0.01 0.00 0.02 10 6 0.01 -0.05 0.03 0.04 -0.02 -0.02 0.00 -0.11 -0.05 11 6 0.03 -0.03 0.03 0.02 -0.01 0.01 0.01 -0.11 -0.04 12 6 -0.04 -0.04 0.03 0.06 0.01 -0.04 0.02 -0.12 -0.04 13 6 0.01 -0.04 0.01 0.04 0.00 -0.02 -0.00 -0.09 -0.04 14 6 0.04 -0.03 0.03 0.01 -0.05 0.03 0.04 -0.11 -0.04 15 6 0.03 -0.01 0.03 0.02 -0.02 0.01 -0.01 -0.05 -0.02 16 6 0.02 -0.10 -0.00 0.00 0.13 0.00 -0.01 -0.06 -0.04 17 6 -0.02 0.13 0.05 0.06 -0.09 -0.05 -0.00 -0.06 -0.04 18 6 0.03 0.02 0.02 0.03 -0.02 0.00 -0.03 0.06 -0.01 19 6 0.00 -0.00 0.01 -0.01 0.20 0.01 -0.02 0.01 -0.03 20 6 -0.04 0.24 0.07 0.06 -0.04 -0.04 -0.02 0.00 -0.03 21 6 -0.16 -0.14 -0.18 0.02 -0.09 0.11 0.16 0.02 0.15 22 6 0.03 0.06 0.03 0.03 -0.02 0.00 -0.08 0.28 0.02 23 6 -0.03 0.17 0.05 0.02 0.11 -0.01 -0.03 0.05 -0.02 24 6 0.02 0.01 0.01 0.02 -0.02 -0.00 -0.02 0.03 -0.00 25 6 -0.02 -0.10 -0.12 -0.27 -0.18 -0.02 0.08 -0.01 0.11 26 6 0.04 -0.02 -0.00 0.02 -0.01 0.00 -0.02 -0.02 -0.00 27 6 0.01 0.04 0.01 0.02 -0.03 -0.00 -0.02 0.06 0.00 28 6 0.03 -0.02 -0.01 0.02 0.01 0.00 -0.01 -0.03 0.00 29 6 0.00 0.04 0.00 0.02 -0.02 -0.00 -0.02 0.05 0.01 30 6 0.02 0.01 -0.01 0.02 0.00 0.00 -0.01 0.01 0.01 31 6 0.01 0.00 -0.02 0.01 0.02 0.00 -0.01 0.00 0.01 32 1 0.04 -0.05 0.03 0.01 0.01 0.02 0.01 -0.12 -0.05 33 1 -0.05 -0.03 0.08 0.05 0.06 -0.11 0.03 -0.13 -0.05 34 1 -0.09 -0.04 0.01 0.15 0.01 -0.00 0.03 -0.12 -0.04 35 1 0.04 -0.02 0.03 0.02 -0.08 0.02 0.05 -0.10 -0.03 36 1 0.04 -0.04 0.03 0.01 -0.05 0.04 0.05 -0.11 -0.06 37 1 0.05 -0.03 0.03 0.00 -0.04 0.06 0.04 -0.10 -0.03 38 1 0.05 -0.02 0.06 -0.03 -0.06 -0.09 -0.01 -0.12 -0.06 39 1 -0.03 0.19 0.07 0.09 -0.20 -0.07 0.00 -0.09 -0.04 40 1 0.01 -0.05 -0.00 -0.04 0.31 0.03 -0.03 0.03 -0.02 41 1 -0.06 0.38 0.11 0.08 -0.11 -0.06 -0.02 0.03 -0.02 42 1 -0.24 -0.18 -0.24 0.15 -0.05 0.19 0.22 0.05 0.19 43 1 0.02 0.10 0.03 0.03 -0.02 0.00 -0.12 0.47 0.04 44 1 0.03 -0.10 -0.13 -0.41 -0.25 -0.07 0.07 0.01 0.13 45 1 0.05 -0.05 -0.00 0.02 -0.00 0.00 -0.01 -0.07 -0.01 46 1 -0.00 0.06 0.02 0.03 -0.04 -0.00 -0.03 0.09 0.00 47 1 0.04 -0.05 -0.02 0.02 0.02 0.00 -0.01 -0.07 0.00 48 1 -0.01 0.06 0.00 0.02 -0.02 -0.00 -0.02 0.08 0.01 7 8 9 A A A Frequencies -- 55.7247 69.6971 72.2805 Red. masses -- 10.2099 6.4893 7.0954 Frc consts -- 0.0187 0.0186 0.0218 IR Inten -- 1.1312 1.4939 0.1964 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.19 0.00 0.02 0.05 -0.05 0.12 -0.04 -0.01 2 9 0.02 0.02 0.02 -0.11 0.16 0.07 -0.11 -0.12 -0.01 3 9 0.02 -0.08 0.02 -0.04 0.03 -0.01 -0.07 0.08 -0.05 4 8 -0.00 0.06 0.02 -0.04 -0.02 0.04 -0.06 -0.04 0.05 5 7 -0.02 0.04 0.01 0.01 -0.05 0.06 -0.11 0.01 -0.04 6 7 0.03 -0.19 -0.04 -0.01 -0.03 -0.08 0.01 0.06 -0.03 7 7 -0.01 0.05 0.02 0.18 0.08 0.19 -0.12 -0.07 -0.10 8 7 -0.06 -0.01 -0.04 -0.03 -0.10 -0.09 0.05 0.20 0.05 9 7 -0.06 0.46 0.10 0.12 -0.02 0.14 0.15 0.05 0.15 10 6 -0.00 0.05 0.01 -0.03 -0.04 0.03 -0.07 -0.03 0.05 11 6 -0.01 0.04 -0.01 -0.02 -0.05 0.00 -0.01 0.02 0.10 12 6 -0.01 0.05 0.01 -0.01 -0.07 0.05 -0.13 0.00 0.03 13 6 -0.00 0.05 0.02 -0.03 -0.04 0.03 -0.06 -0.07 0.02 14 6 -0.05 0.05 -0.02 -0.06 -0.05 0.00 -0.08 -0.08 0.17 15 6 -0.00 -0.00 -0.02 0.00 -0.03 -0.05 0.03 0.05 0.01 16 6 0.01 0.02 0.02 -0.07 0.07 0.04 -0.08 -0.07 -0.01 17 6 -0.01 0.05 0.02 0.00 -0.14 -0.00 -0.03 -0.04 0.02 18 6 0.03 -0.18 -0.04 -0.00 0.03 -0.09 0.05 -0.00 -0.08 19 6 0.02 -0.03 0.02 -0.07 0.10 0.03 -0.08 -0.03 -0.03 20 6 -0.01 0.02 0.02 0.01 -0.13 -0.02 -0.03 0.01 -0.01 21 6 -0.05 0.01 -0.03 -0.11 -0.16 -0.11 0.00 0.18 0.06 22 6 0.00 0.00 -0.02 0.01 0.08 -0.08 0.11 -0.07 -0.07 23 6 0.01 -0.03 0.02 -0.03 -0.00 -0.00 -0.06 0.02 -0.03 24 6 0.05 -0.27 -0.05 0.00 0.03 -0.08 0.05 -0.01 -0.08 25 6 -0.03 0.02 -0.01 0.15 0.04 0.09 -0.03 0.05 -0.05 26 6 0.04 -0.25 -0.03 -0.02 0.02 -0.05 0.04 -0.01 -0.05 27 6 0.07 -0.28 -0.05 0.04 0.05 -0.07 0.09 -0.01 -0.08 28 6 0.03 -0.14 -0.01 -0.00 0.01 -0.01 0.05 -0.00 -0.02 29 6 0.06 -0.18 -0.02 0.06 0.04 -0.04 0.11 -0.01 -0.04 30 6 0.03 -0.07 0.00 0.04 0.02 -0.00 0.09 0.00 -0.01 31 6 -0.01 0.19 0.05 0.08 -0.00 0.06 0.12 0.03 0.05 32 1 -0.01 0.04 -0.00 0.01 -0.04 0.03 0.04 0.06 0.18 33 1 -0.01 0.06 0.02 -0.01 -0.08 0.05 -0.13 -0.01 0.09 34 1 -0.00 0.05 0.01 -0.01 -0.07 0.04 -0.20 0.02 0.01 35 1 -0.05 0.05 -0.03 -0.12 -0.04 -0.04 -0.16 -0.12 0.08 36 1 -0.05 0.07 -0.00 -0.08 -0.08 0.06 -0.11 -0.16 0.27 37 1 -0.05 0.05 -0.04 -0.03 -0.04 -0.01 -0.01 -0.04 0.21 38 1 0.00 0.06 0.02 0.01 -0.01 0.08 -0.09 -0.05 0.01 39 1 -0.02 0.08 0.02 0.04 -0.22 -0.01 -0.02 -0.04 0.03 40 1 0.03 -0.06 0.02 -0.11 0.20 0.04 -0.10 -0.03 -0.05 41 1 -0.02 0.02 0.03 0.04 -0.21 -0.04 -0.01 0.04 -0.01 42 1 -0.06 -0.01 -0.04 -0.26 -0.26 -0.23 0.03 0.27 0.12 43 1 -0.01 0.07 -0.02 0.02 0.13 -0.09 0.16 -0.13 -0.11 44 1 -0.03 0.02 -0.01 0.26 0.12 0.16 -0.02 0.01 -0.08 45 1 0.04 -0.27 -0.04 -0.05 0.00 -0.05 0.01 0.00 -0.05 46 1 0.09 -0.33 -0.06 0.06 0.06 -0.10 0.11 -0.01 -0.10 47 1 0.01 -0.08 0.01 -0.02 -0.01 0.02 0.03 0.01 0.01 48 1 0.06 -0.15 -0.02 0.09 0.05 -0.03 0.14 -0.01 -0.04 10 11 12 A A A Frequencies -- 90.1325 117.5015 137.1498 Red. masses -- 5.5579 4.1436 7.8665 Frc consts -- 0.0266 0.0337 0.0872 IR Inten -- 2.9360 3.7833 6.2365 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 0.03 0.01 -0.00 0.02 0.00 -0.02 0.06 2 9 -0.03 0.00 -0.02 0.09 -0.00 -0.07 0.14 -0.05 -0.02 3 9 -0.08 0.12 0.04 -0.01 -0.01 0.04 0.05 0.11 0.08 4 8 -0.07 0.02 -0.05 0.02 -0.07 -0.12 0.07 0.05 0.05 5 7 -0.09 -0.03 -0.05 -0.01 0.01 -0.06 -0.08 0.01 -0.03 6 7 0.06 0.07 0.06 -0.02 0.05 0.02 -0.06 -0.03 0.03 7 7 0.00 0.06 0.04 -0.00 0.16 0.05 -0.05 0.04 -0.01 8 7 0.00 0.08 0.03 -0.05 -0.03 0.09 -0.03 0.08 0.01 9 7 -0.08 0.08 -0.17 -0.00 0.01 0.01 0.09 -0.04 0.36 10 6 -0.03 -0.02 -0.05 0.02 0.00 -0.08 0.04 0.02 0.01 11 6 0.07 0.02 -0.04 -0.02 0.02 0.05 0.01 0.00 0.01 12 6 -0.09 -0.02 -0.05 0.04 0.05 -0.12 -0.05 0.03 0.01 13 6 -0.02 -0.10 -0.05 0.02 0.01 -0.08 0.08 -0.04 -0.03 14 6 0.21 0.08 -0.08 -0.09 -0.17 0.19 0.13 0.09 -0.05 15 6 0.04 0.06 0.03 -0.01 0.04 0.03 -0.03 -0.02 0.07 16 6 -0.03 -0.03 -0.02 0.05 -0.01 -0.06 0.10 -0.04 -0.01 17 6 -0.02 -0.19 -0.06 -0.02 0.03 -0.06 0.10 -0.13 -0.04 18 6 0.05 0.00 0.08 -0.00 0.01 0.01 -0.04 -0.03 -0.01 19 6 -0.05 0.05 0.01 0.04 -0.02 -0.02 0.09 0.01 0.03 20 6 -0.03 -0.14 -0.04 -0.03 0.03 -0.02 0.09 -0.13 -0.02 21 6 -0.08 -0.01 -0.05 -0.04 -0.10 -0.03 -0.07 0.04 -0.02 22 6 0.03 -0.06 0.07 0.01 -0.02 0.01 0.00 -0.02 0.00 23 6 -0.06 0.01 0.00 0.00 -0.00 -0.00 0.09 -0.01 0.03 24 6 0.06 -0.03 0.08 -0.00 0.00 0.00 -0.09 -0.02 -0.08 25 6 0.05 0.12 0.08 -0.02 0.13 0.14 -0.02 0.08 0.02 26 6 0.08 -0.03 0.05 -0.00 -0.00 0.00 -0.08 -0.00 -0.10 27 6 0.03 -0.05 0.08 -0.00 -0.01 0.00 -0.14 -0.02 -0.09 28 6 0.07 -0.03 0.02 -0.00 -0.01 0.00 -0.11 0.01 -0.14 29 6 0.02 -0.06 0.04 -0.00 -0.02 0.00 -0.16 -0.00 -0.13 30 6 0.03 -0.04 0.02 -0.00 -0.01 -0.00 -0.15 0.00 -0.15 31 6 -0.01 0.02 -0.05 -0.00 -0.00 0.00 -0.08 -0.01 0.00 32 1 0.06 -0.05 -0.10 -0.02 0.15 0.12 -0.04 -0.04 -0.07 33 1 -0.09 -0.01 -0.02 0.04 0.08 -0.19 -0.06 0.08 0.05 34 1 -0.10 -0.03 -0.06 0.12 0.04 -0.10 -0.07 0.04 0.00 35 1 0.26 0.15 0.00 -0.12 -0.31 0.08 0.21 0.14 0.06 36 1 0.26 0.05 -0.17 -0.12 -0.23 0.27 0.17 0.12 -0.17 37 1 0.24 0.09 -0.08 -0.10 -0.13 0.33 0.09 0.07 -0.07 38 1 -0.09 0.02 -0.02 0.06 -0.07 -0.16 0.03 0.03 0.03 39 1 -0.01 -0.26 -0.08 -0.05 0.04 -0.08 0.11 -0.18 -0.06 40 1 -0.06 0.14 0.04 0.07 -0.04 -0.00 0.09 0.06 0.05 41 1 -0.03 -0.19 -0.05 -0.07 0.05 -0.00 0.08 -0.18 -0.03 42 1 -0.14 -0.06 -0.11 -0.04 -0.23 -0.11 -0.09 0.03 -0.04 43 1 0.02 -0.12 0.08 0.03 -0.05 -0.00 0.03 -0.02 -0.01 44 1 0.13 0.20 0.15 -0.03 0.23 0.25 0.01 0.11 0.04 45 1 0.10 -0.01 0.06 -0.00 0.00 0.00 -0.05 -0.00 -0.10 46 1 0.02 -0.06 0.10 -0.01 -0.01 0.00 -0.16 -0.03 -0.05 47 1 0.08 -0.02 -0.00 -0.00 -0.01 -0.00 -0.09 0.02 -0.18 48 1 -0.01 -0.07 0.04 -0.00 -0.02 -0.00 -0.19 -0.01 -0.13 13 14 15 A A A Frequencies -- 143.3159 156.4941 187.1939 Red. masses -- 8.2159 6.2418 6.7477 Frc consts -- 0.0994 0.0901 0.1393 IR Inten -- 6.0557 3.4099 0.2025 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.04 0.05 0.05 0.10 -0.02 0.05 0.00 2 9 -0.07 0.02 0.00 -0.11 0.07 -0.00 -0.04 -0.19 -0.02 3 9 -0.03 -0.06 -0.05 -0.06 -0.10 -0.06 -0.05 0.14 -0.03 4 8 -0.05 -0.05 -0.05 -0.06 -0.06 -0.09 -0.11 0.09 -0.06 5 7 0.11 -0.02 0.04 0.05 -0.00 -0.03 0.23 0.14 0.09 6 7 -0.07 0.29 0.07 0.04 -0.12 0.07 -0.01 0.06 0.01 7 7 0.07 -0.05 0.01 0.02 0.03 -0.01 0.10 0.09 0.02 8 7 0.05 -0.11 -0.00 0.01 -0.05 0.03 -0.01 -0.15 -0.03 9 7 0.01 0.24 0.18 0.11 -0.14 0.11 0.00 -0.05 0.02 10 6 -0.02 -0.02 -0.02 -0.02 -0.02 -0.04 -0.03 0.09 -0.00 11 6 0.01 0.01 0.01 0.03 0.00 0.01 -0.02 0.11 0.02 12 6 0.08 -0.04 -0.02 0.04 -0.00 -0.07 0.14 0.07 -0.00 13 6 -0.04 0.02 0.01 -0.06 0.01 -0.01 -0.03 0.02 0.04 14 6 0.15 0.02 0.01 0.20 0.05 -0.01 -0.07 0.06 0.06 15 6 -0.02 0.10 0.06 0.02 0.00 0.09 -0.02 0.11 0.00 16 6 -0.05 0.02 -0.00 -0.08 0.03 -0.01 -0.04 -0.07 -0.00 17 6 -0.05 0.07 0.02 -0.10 0.11 0.02 0.01 -0.14 -0.01 18 6 -0.05 0.25 0.04 0.07 -0.16 0.03 0.01 -0.05 0.00 19 6 -0.05 -0.01 -0.02 -0.07 -0.00 -0.03 -0.04 -0.05 -0.03 20 6 -0.05 0.08 0.01 -0.10 0.14 0.02 0.03 -0.21 -0.05 21 6 0.10 -0.06 0.03 0.04 -0.05 -0.01 0.17 -0.00 0.06 22 6 -0.00 0.12 0.03 0.08 -0.12 0.04 0.01 -0.09 -0.00 23 6 -0.04 0.01 -0.02 -0.09 0.01 -0.02 -0.02 -0.05 -0.03 24 6 -0.05 0.12 -0.01 0.04 -0.10 -0.01 0.01 -0.06 0.00 25 6 0.03 -0.10 -0.01 -0.00 -0.00 0.02 -0.05 -0.09 -0.04 26 6 -0.01 -0.00 -0.04 0.05 -0.00 -0.04 0.00 -0.02 0.00 27 6 -0.05 -0.01 -0.03 -0.02 -0.03 -0.00 -0.01 -0.03 0.00 28 6 0.01 -0.18 -0.09 0.00 0.12 -0.07 -0.01 0.03 -0.00 29 6 -0.02 -0.19 -0.08 -0.06 0.10 -0.04 -0.03 0.03 0.00 30 6 -0.00 -0.23 -0.10 -0.04 0.15 -0.07 -0.03 0.06 0.00 31 6 -0.01 -0.06 -0.02 -0.00 0.05 -0.03 -0.02 0.03 0.00 32 1 -0.00 -0.03 -0.03 -0.01 -0.04 -0.05 -0.01 0.15 0.05 33 1 0.10 -0.08 -0.07 0.05 -0.02 -0.12 0.18 -0.04 -0.07 34 1 0.11 -0.05 -0.01 0.08 0.00 -0.05 0.16 0.08 0.01 35 1 0.24 0.04 0.09 0.39 0.04 0.15 -0.19 0.08 -0.04 36 1 0.20 0.03 -0.11 0.27 0.15 -0.22 -0.10 -0.05 0.18 37 1 0.13 0.02 0.04 0.07 0.00 0.03 0.05 0.11 0.07 38 1 -0.01 -0.03 -0.03 -0.03 -0.05 -0.09 -0.10 0.09 -0.03 39 1 -0.06 0.10 0.02 -0.12 0.16 0.02 0.03 -0.19 -0.01 40 1 -0.04 -0.04 -0.03 -0.06 -0.05 -0.03 -0.05 -0.03 -0.03 41 1 -0.04 0.11 0.01 -0.10 0.20 0.03 0.07 -0.29 -0.08 42 1 0.13 -0.05 0.05 0.07 -0.09 -0.02 0.26 0.00 0.10 43 1 0.02 0.04 0.02 0.10 -0.13 0.03 0.02 -0.17 -0.01 44 1 -0.01 -0.13 -0.04 -0.03 0.02 0.05 -0.18 -0.17 -0.11 45 1 0.00 0.05 -0.04 0.09 -0.03 -0.04 0.01 -0.03 0.00 46 1 -0.07 0.03 -0.00 -0.03 -0.07 0.02 -0.01 -0.05 0.01 47 1 0.04 -0.23 -0.12 0.01 0.17 -0.10 -0.01 0.06 -0.01 48 1 -0.04 -0.25 -0.08 -0.11 0.13 -0.04 -0.04 0.04 0.00 16 17 18 A A A Frequencies -- 201.1317 211.5966 222.7033 Red. masses -- 4.3290 3.0308 1.5641 Frc consts -- 0.1032 0.0800 0.0457 IR Inten -- 4.2825 2.9279 0.6130 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 -0.00 0.06 0.03 0.03 0.02 0.02 -0.00 2 9 -0.10 -0.07 0.12 0.05 0.00 -0.04 -0.01 0.02 0.03 3 9 0.07 0.05 -0.10 -0.01 -0.00 0.03 0.03 0.01 -0.02 4 8 -0.04 -0.10 -0.05 0.02 -0.01 0.02 -0.01 -0.02 -0.01 5 7 0.02 0.06 -0.11 0.01 0.00 0.04 -0.00 -0.01 -0.03 6 7 -0.01 -0.06 -0.02 -0.09 0.02 -0.02 -0.02 0.03 -0.02 7 7 -0.04 0.15 -0.06 0.02 -0.02 0.02 -0.01 0.01 -0.02 8 7 -0.04 -0.00 0.05 0.00 -0.01 -0.01 0.01 -0.00 0.01 9 7 -0.03 0.03 -0.03 -0.08 -0.02 -0.09 -0.05 -0.02 -0.01 10 6 0.02 -0.02 0.04 -0.01 0.01 0.00 0.00 -0.02 0.00 11 6 0.00 -0.04 0.00 -0.03 0.01 0.04 0.01 -0.01 0.01 12 6 0.07 0.09 -0.07 -0.01 -0.01 0.02 0.01 0.00 -0.02 13 6 0.00 -0.04 0.13 -0.00 0.02 -0.03 0.01 -0.02 0.02 14 6 0.01 0.04 -0.06 0.11 0.02 0.04 0.08 0.01 -0.00 15 6 0.00 -0.08 -0.00 -0.05 0.03 0.05 -0.01 0.04 0.01 16 6 -0.03 -0.05 0.10 0.01 0.01 -0.03 0.00 -0.02 0.02 17 6 0.06 -0.02 0.12 -0.01 -0.00 -0.04 0.02 0.01 0.03 18 6 -0.02 0.02 -0.03 -0.04 -0.01 -0.09 -0.01 -0.01 -0.04 19 6 -0.02 -0.04 0.02 0.01 0.01 -0.01 0.01 -0.03 0.00 20 6 0.09 0.01 0.05 -0.01 -0.02 -0.02 0.02 0.04 0.02 21 6 0.02 -0.02 -0.05 0.00 0.01 0.02 0.01 -0.02 -0.01 22 6 -0.01 0.07 -0.02 0.05 -0.03 -0.08 0.02 -0.03 -0.03 23 6 0.05 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.00 24 6 -0.02 0.03 -0.02 -0.06 -0.02 -0.10 -0.02 -0.02 -0.04 25 6 -0.08 0.11 0.04 0.01 -0.03 -0.01 -0.00 0.01 0.01 26 6 -0.03 0.01 -0.00 -0.12 -0.03 -0.02 -0.05 -0.02 -0.00 27 6 0.01 0.02 -0.02 0.02 0.00 -0.09 -0.01 -0.01 -0.03 28 6 -0.01 -0.03 0.03 -0.07 -0.02 0.10 -0.04 -0.01 0.04 29 6 0.03 -0.01 0.01 0.07 0.02 0.02 0.00 0.01 0.01 30 6 0.02 -0.03 0.03 0.01 0.01 0.11 -0.02 0.01 0.04 31 6 0.01 -0.02 0.02 -0.00 -0.00 0.09 -0.03 0.00 0.04 32 1 -0.01 -0.07 -0.03 -0.06 0.00 0.00 0.02 -0.03 -0.01 33 1 0.07 0.12 -0.13 -0.00 -0.03 0.02 0.01 0.01 -0.04 34 1 0.10 0.16 -0.02 -0.01 -0.02 0.01 0.03 0.02 -0.01 35 1 0.31 -0.07 0.13 0.49 -0.13 0.28 -0.33 0.29 -0.18 36 1 0.06 0.37 -0.30 0.21 0.30 -0.29 0.03 -0.45 0.27 37 1 -0.33 -0.10 -0.06 -0.24 -0.10 0.16 0.60 0.20 -0.10 38 1 -0.03 -0.10 -0.11 0.03 -0.01 0.01 -0.00 -0.02 -0.01 39 1 0.10 -0.03 0.15 -0.02 -0.01 -0.05 0.02 0.02 0.04 40 1 -0.06 -0.05 -0.03 0.02 0.01 0.01 0.00 -0.03 -0.01 41 1 0.13 0.04 0.04 -0.03 -0.04 -0.02 0.02 0.07 0.03 42 1 0.07 -0.11 -0.08 -0.00 0.03 0.03 0.01 -0.04 -0.02 43 1 -0.01 0.13 -0.02 0.10 -0.05 -0.13 0.04 -0.05 -0.05 44 1 -0.13 0.17 0.10 0.02 -0.05 -0.03 -0.00 0.03 0.03 45 1 -0.06 0.01 -0.00 -0.20 -0.05 -0.03 -0.09 -0.03 -0.01 46 1 0.02 0.04 -0.04 0.06 0.01 -0.15 0.00 -0.01 -0.05 47 1 -0.02 -0.04 0.04 -0.12 -0.03 0.16 -0.06 -0.00 0.06 48 1 0.05 -0.01 0.01 0.16 0.04 0.03 0.04 0.02 0.01 19 20 21 A A A Frequencies -- 238.6231 239.9453 278.7656 Red. masses -- 5.5670 5.5580 6.7339 Frc consts -- 0.1868 0.1885 0.3083 IR Inten -- 0.6654 0.3553 0.3938 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 -0.03 0.07 -0.09 0.06 -0.12 -0.03 -0.07 0.05 2 9 0.06 -0.22 -0.09 0.00 -0.13 0.07 0.05 0.01 -0.01 3 9 0.00 -0.17 -0.03 0.11 -0.08 -0.07 0.01 0.01 -0.01 4 8 0.02 -0.03 0.01 -0.04 -0.00 -0.04 0.02 -0.11 0.01 5 7 0.02 0.04 -0.02 -0.05 -0.07 -0.01 -0.01 -0.03 -0.03 6 7 -0.01 -0.09 0.02 0.02 0.17 -0.05 -0.10 0.20 0.06 7 7 -0.01 0.06 -0.01 -0.01 -0.07 0.00 -0.00 -0.02 -0.01 8 7 -0.02 -0.01 0.01 0.02 0.02 0.00 0.01 -0.01 0.01 9 7 -0.00 0.03 -0.02 -0.01 -0.06 0.03 0.11 -0.14 -0.06 10 6 -0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.03 0.02 11 6 -0.01 -0.04 0.02 0.03 0.04 -0.03 -0.06 -0.03 0.03 12 6 0.00 0.02 -0.01 -0.02 -0.04 -0.00 0.00 -0.00 -0.01 13 6 -0.02 0.05 -0.01 0.01 -0.00 0.07 -0.01 0.01 -0.00 14 6 -0.02 0.05 -0.05 0.10 -0.12 0.09 -0.10 0.10 -0.07 15 6 -0.00 -0.08 0.04 0.01 0.16 -0.08 -0.07 0.02 0.05 16 6 -0.04 0.14 0.01 -0.00 0.06 0.09 0.00 -0.00 0.00 17 6 -0.02 0.00 -0.02 0.05 0.01 0.07 0.01 0.00 -0.01 18 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.15 0.03 19 6 -0.09 0.37 0.08 -0.02 0.21 0.08 0.01 -0.01 0.01 20 6 -0.02 -0.05 -0.02 0.07 0.02 0.04 0.01 -0.01 -0.00 21 6 0.02 -0.00 -0.01 -0.04 -0.02 -0.01 -0.00 -0.03 -0.01 22 6 0.03 0.06 0.01 -0.04 -0.11 -0.03 -0.07 0.18 0.04 23 6 -0.05 0.12 0.02 0.05 0.09 0.04 0.01 -0.00 0.00 24 6 -0.01 0.03 -0.02 0.02 -0.06 0.02 0.01 -0.12 -0.03 25 6 -0.03 0.03 0.01 0.04 -0.01 0.01 0.01 0.00 0.02 26 6 -0.02 0.02 -0.01 0.02 -0.05 0.01 0.06 -0.22 -0.06 27 6 0.01 0.03 -0.01 -0.02 -0.06 0.02 0.08 -0.21 -0.04 28 6 -0.00 -0.01 0.01 -0.01 0.02 -0.01 0.02 0.03 -0.02 29 6 0.03 -0.00 0.00 -0.05 0.01 -0.00 0.06 0.01 -0.01 30 6 0.02 -0.03 0.01 -0.05 0.06 -0.01 0.02 0.26 0.01 31 6 0.02 -0.02 0.01 -0.05 0.04 -0.01 0.04 0.23 -0.00 32 1 -0.03 -0.07 -0.02 0.07 0.07 0.02 -0.06 -0.07 0.00 33 1 0.01 -0.01 -0.00 -0.04 0.01 0.03 0.00 0.01 -0.05 34 1 -0.02 0.04 -0.01 -0.03 -0.07 -0.02 0.04 0.02 0.01 35 1 -0.28 0.26 -0.15 0.35 -0.35 0.17 -0.14 0.20 -0.04 36 1 -0.07 -0.15 0.13 0.16 0.00 -0.09 -0.12 0.18 -0.05 37 1 0.26 0.13 -0.21 -0.14 -0.15 0.32 -0.11 0.06 -0.22 38 1 0.01 -0.04 -0.02 -0.04 -0.00 -0.03 0.06 -0.10 -0.04 39 1 -0.01 -0.10 -0.06 0.10 -0.04 0.09 0.01 -0.01 -0.00 40 1 -0.09 0.41 0.10 -0.06 0.23 0.06 0.00 -0.01 -0.00 41 1 0.02 -0.26 -0.07 0.11 -0.07 0.01 0.00 -0.02 -0.00 42 1 0.04 -0.03 -0.01 -0.07 -0.01 -0.02 -0.00 -0.05 -0.02 43 1 0.04 0.13 -0.00 -0.06 -0.25 -0.01 -0.06 0.17 0.03 44 1 -0.06 0.04 0.02 0.08 0.00 0.01 0.02 0.03 0.04 45 1 -0.03 0.03 -0.01 0.03 -0.06 0.01 0.10 -0.37 -0.07 46 1 0.01 0.04 -0.03 -0.03 -0.09 0.04 0.13 -0.32 -0.08 47 1 -0.01 -0.03 0.03 0.00 0.05 -0.03 0.00 0.03 0.01 48 1 0.04 -0.01 0.00 -0.07 0.01 -0.00 0.05 -0.01 -0.01 22 23 24 A A A Frequencies -- 285.1310 289.1345 302.3573 Red. masses -- 8.1623 4.1281 7.7356 Frc consts -- 0.3910 0.2033 0.4167 IR Inten -- 0.7097 0.1752 4.5820 Atom AN X Y Z X Y Z X Y Z 1 16 0.22 -0.04 -0.07 -0.07 -0.08 -0.06 -0.03 0.08 -0.07 2 9 -0.08 -0.00 -0.00 -0.05 -0.01 -0.01 -0.19 -0.04 -0.01 3 9 -0.05 -0.03 0.03 -0.04 -0.02 0.03 -0.10 -0.04 0.14 4 8 -0.00 0.13 -0.02 0.07 0.05 0.09 0.39 -0.15 0.22 5 7 0.00 -0.00 -0.01 0.06 0.12 0.04 0.05 0.00 -0.12 6 7 0.15 0.01 -0.06 0.00 -0.07 -0.03 0.01 0.14 -0.03 7 7 -0.00 0.00 -0.01 0.00 0.12 0.02 -0.01 0.07 -0.09 8 7 0.00 0.00 -0.00 -0.06 0.00 -0.02 0.01 -0.05 0.06 9 7 -0.19 -0.12 0.11 0.04 -0.02 -0.02 -0.03 -0.00 0.02 10 6 0.05 0.03 -0.03 0.01 0.00 0.02 0.06 -0.03 0.07 11 6 0.11 0.03 -0.04 0.01 -0.04 -0.01 0.01 -0.01 0.05 12 6 0.00 -0.01 -0.00 -0.01 0.04 0.04 -0.00 0.01 0.02 13 6 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.03 0.02 -0.02 14 6 -0.07 -0.04 -0.01 0.23 -0.16 0.09 -0.04 0.10 -0.04 15 6 0.16 -0.04 -0.07 0.00 -0.07 -0.03 0.02 0.10 -0.04 16 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.01 -0.05 17 6 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.00 -0.01 18 6 0.09 0.10 -0.01 -0.03 0.03 -0.00 0.02 -0.00 -0.01 19 6 -0.01 0.02 -0.02 -0.01 -0.00 -0.02 -0.00 0.01 -0.05 20 6 -0.03 0.01 -0.00 -0.02 -0.00 -0.01 -0.04 -0.03 -0.03 21 6 0.01 0.00 -0.01 0.03 0.08 0.03 0.07 -0.08 -0.05 22 6 0.12 0.25 -0.00 -0.09 0.13 0.01 0.02 -0.14 -0.03 23 6 -0.04 0.01 -0.01 -0.03 -0.01 -0.01 -0.06 -0.02 -0.02 24 6 0.05 -0.04 0.03 -0.00 -0.01 -0.01 0.02 -0.00 0.02 25 6 -0.00 0.00 -0.01 -0.07 0.03 -0.03 -0.03 0.05 0.04 26 6 0.00 -0.12 0.08 0.01 -0.04 -0.02 0.01 0.01 0.03 27 6 -0.08 -0.12 0.03 0.02 -0.04 -0.01 -0.02 0.00 0.03 28 6 -0.06 -0.01 0.07 0.01 0.00 -0.02 0.00 0.00 0.00 29 6 -0.14 -0.04 0.02 0.02 -0.00 -0.01 -0.03 -0.00 0.00 30 6 -0.20 0.07 0.07 0.02 0.05 -0.01 -0.03 -0.02 -0.00 31 6 -0.24 0.04 0.08 0.03 0.05 -0.01 -0.03 -0.02 -0.00 32 1 0.13 0.08 0.02 0.00 -0.05 -0.01 0.07 -0.07 0.07 33 1 -0.00 -0.01 0.06 0.01 -0.03 0.08 0.00 -0.05 0.13 34 1 -0.05 -0.03 -0.03 -0.07 0.08 0.04 -0.15 0.08 0.01 35 1 -0.02 -0.19 -0.06 0.25 -0.16 0.11 -0.01 0.15 0.02 36 1 -0.11 0.12 0.04 0.31 -0.42 0.00 -0.05 0.23 -0.06 37 1 -0.24 -0.10 0.02 0.39 -0.04 0.29 -0.11 0.04 -0.15 38 1 -0.07 0.12 0.04 0.03 0.03 0.07 0.39 -0.17 -0.01 39 1 -0.04 0.00 -0.02 -0.03 0.01 -0.02 -0.04 0.00 -0.04 40 1 0.00 0.03 -0.00 0.00 -0.01 -0.01 0.02 0.01 -0.03 41 1 -0.02 0.03 -0.01 -0.02 0.00 -0.01 -0.00 -0.03 -0.04 42 1 0.01 -0.00 -0.01 0.06 0.09 0.05 0.14 -0.18 -0.08 43 1 0.12 0.37 -0.01 -0.14 0.23 0.04 0.02 -0.27 -0.03 44 1 -0.01 0.00 -0.01 -0.13 -0.01 -0.06 -0.09 0.11 0.11 45 1 -0.02 -0.21 0.07 0.03 -0.08 -0.02 0.01 0.04 0.03 46 1 -0.12 -0.20 0.11 0.04 -0.05 -0.02 -0.03 0.01 0.05 47 1 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.02 0.02 -0.02 48 1 -0.10 -0.04 0.02 0.01 -0.01 -0.01 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 316.1262 337.6687 366.0319 Red. masses -- 7.6451 7.1846 5.4372 Frc consts -- 0.4501 0.4826 0.4292 IR Inten -- 1.2657 11.4417 3.9999 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.11 -0.00 0.02 -0.01 -0.00 -0.04 -0.03 2 9 -0.23 -0.07 0.08 0.25 0.10 -0.06 0.05 -0.04 -0.01 3 9 0.01 -0.03 0.14 -0.02 0.02 -0.19 -0.09 0.10 -0.15 4 8 0.01 0.37 -0.02 -0.07 0.19 0.25 0.13 0.02 -0.01 5 7 -0.01 -0.12 -0.16 0.08 -0.02 -0.19 -0.10 -0.12 -0.04 6 7 -0.06 -0.03 0.06 -0.00 0.03 -0.01 0.02 -0.06 -0.01 7 7 -0.02 -0.06 -0.12 -0.00 0.07 -0.16 -0.03 -0.13 -0.02 8 7 0.09 -0.04 0.06 0.05 -0.08 0.07 0.05 0.03 0.01 9 7 0.05 0.01 -0.05 -0.00 -0.00 0.01 -0.00 0.00 0.00 10 6 0.08 0.09 -0.10 -0.07 -0.06 0.11 0.07 0.09 -0.00 11 6 0.00 0.07 -0.07 -0.00 -0.04 0.02 -0.01 0.07 0.02 12 6 -0.01 -0.07 -0.05 -0.06 -0.06 0.05 0.13 0.08 -0.02 13 6 0.06 0.02 0.01 -0.05 -0.08 -0.01 -0.03 0.21 0.08 14 6 -0.03 -0.06 0.03 -0.01 -0.04 0.02 0.06 0.03 0.07 15 6 -0.05 -0.03 0.07 0.00 0.01 -0.01 0.01 0.00 -0.00 16 6 0.04 0.01 0.01 -0.04 -0.04 0.00 -0.04 0.07 0.03 17 6 0.03 0.02 0.01 -0.04 -0.04 0.01 -0.08 0.11 0.08 18 6 -0.04 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 19 6 0.06 0.04 -0.04 -0.09 -0.02 0.08 -0.06 -0.05 0.05 20 6 0.03 0.00 -0.03 -0.06 0.02 0.08 -0.03 -0.20 0.05 21 6 0.06 -0.14 -0.08 0.14 -0.13 -0.09 -0.07 -0.07 -0.03 22 6 -0.03 0.02 0.03 0.01 -0.03 -0.01 -0.02 0.06 0.00 23 6 0.04 0.01 -0.01 -0.07 -0.00 0.05 -0.09 -0.13 0.02 24 6 -0.04 -0.00 -0.06 0.01 -0.00 0.01 0.00 -0.00 -0.00 25 6 0.03 0.00 0.03 -0.03 0.05 0.03 0.07 -0.01 0.03 26 6 -0.04 -0.01 -0.06 0.01 0.00 0.01 -0.00 0.00 -0.00 27 6 0.03 0.01 -0.06 -0.00 -0.00 0.01 -0.00 0.01 -0.00 28 6 -0.02 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 29 6 0.06 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 30 6 0.06 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 31 6 0.08 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 32 1 -0.12 0.19 -0.09 0.04 -0.09 0.03 -0.03 0.11 0.02 33 1 -0.03 -0.07 0.15 -0.02 -0.19 0.09 0.09 0.29 -0.20 34 1 -0.19 -0.11 -0.13 -0.21 0.16 0.09 0.36 0.04 0.04 35 1 -0.03 -0.17 -0.04 0.07 -0.09 0.06 0.06 0.04 0.07 36 1 -0.04 -0.09 0.07 0.00 0.05 -0.04 0.09 -0.07 0.05 37 1 -0.05 -0.04 0.14 -0.11 -0.08 0.03 0.14 0.08 0.14 38 1 -0.10 0.36 0.16 -0.27 0.15 0.27 0.22 0.04 -0.01 39 1 0.04 0.04 0.03 -0.05 -0.02 -0.00 -0.14 0.18 0.05 40 1 0.05 0.06 -0.04 -0.07 -0.00 0.11 -0.00 -0.07 0.10 41 1 0.06 -0.00 -0.04 -0.10 0.05 0.10 -0.01 -0.32 0.02 42 1 0.08 -0.22 -0.11 0.24 -0.25 -0.12 -0.13 -0.08 -0.06 43 1 -0.02 0.04 0.02 0.01 -0.06 -0.01 -0.04 0.12 0.02 44 1 0.04 0.08 0.11 -0.11 0.13 0.12 0.16 0.04 0.06 45 1 -0.06 -0.02 -0.06 0.01 0.01 0.01 -0.00 -0.01 -0.00 46 1 0.06 0.02 -0.12 -0.01 -0.00 0.02 -0.00 0.01 -0.00 47 1 -0.05 -0.02 0.05 0.01 0.00 -0.01 -0.00 0.01 0.00 48 1 0.08 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 392.0642 403.2238 405.9634 Red. masses -- 6.3386 4.8654 3.0617 Frc consts -- 0.5741 0.4661 0.2973 IR Inten -- 0.8559 5.2126 0.3220 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.05 -0.06 0.01 0.01 0.01 2 9 -0.01 0.00 0.06 -0.01 0.01 -0.01 0.00 -0.00 0.00 3 9 -0.04 -0.00 -0.21 -0.02 -0.07 -0.05 0.01 0.01 0.00 4 8 0.23 0.08 -0.04 0.04 0.02 -0.02 0.00 -0.00 -0.00 5 7 0.00 0.06 0.09 -0.01 -0.03 0.01 0.00 0.01 0.00 6 7 -0.00 0.09 0.07 0.04 -0.08 -0.02 -0.01 0.01 0.00 7 7 0.01 0.04 0.08 0.01 -0.05 0.01 -0.00 0.01 -0.00 8 7 -0.06 0.04 -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 0.15 0.13 -0.00 -0.03 -0.03 12 6 0.02 -0.00 -0.04 0.05 0.05 -0.03 -0.01 -0.01 0.00 13 6 0.06 -0.11 -0.02 0.06 -0.18 -0.04 -0.01 0.03 0.01 14 6 -0.06 -0.14 -0.14 -0.01 0.21 0.15 -0.00 -0.04 -0.03 15 6 0.01 -0.03 0.01 0.03 0.05 0.02 -0.01 -0.00 -0.00 16 6 0.03 -0.05 0.02 0.02 -0.08 -0.03 -0.00 0.01 0.01 17 6 -0.04 -0.12 0.02 0.03 -0.19 -0.03 -0.01 0.03 0.01 18 6 0.01 0.03 0.04 0.01 -0.03 0.01 0.00 -0.00 -0.00 19 6 -0.04 -0.02 0.09 -0.01 0.02 0.00 0.00 -0.00 0.00 20 6 -0.09 0.04 0.15 -0.05 0.16 0.06 0.01 -0.03 -0.01 21 6 -0.03 0.10 0.05 -0.01 -0.03 0.01 0.00 0.01 0.00 22 6 0.03 -0.09 0.04 -0.06 0.08 0.03 0.01 -0.03 -0.01 23 6 -0.11 0.01 0.10 -0.06 0.11 0.03 0.01 -0.02 -0.00 24 6 -0.03 0.01 -0.05 -0.02 -0.02 -0.03 0.00 0.01 0.01 25 6 -0.03 -0.00 -0.03 0.04 -0.03 0.01 -0.01 0.00 -0.00 26 6 -0.05 -0.00 -0.04 -0.02 -0.05 -0.03 0.04 -0.20 -0.02 27 6 0.00 -0.01 -0.06 -0.01 0.07 -0.03 -0.04 0.21 0.03 28 6 -0.03 -0.03 0.00 -0.04 0.07 0.01 -0.04 0.21 0.02 29 6 0.02 0.01 -0.02 0.02 -0.04 -0.02 0.04 -0.20 -0.02 30 6 0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 31 6 0.02 0.02 0.04 0.02 -0.03 0.02 -0.00 -0.01 -0.00 32 1 0.00 0.00 -0.18 0.03 0.21 0.17 -0.01 -0.04 -0.04 33 1 0.01 0.02 0.01 0.04 0.11 -0.15 -0.01 -0.03 0.04 34 1 0.02 -0.10 -0.09 0.18 0.03 0.01 -0.05 -0.02 -0.01 35 1 -0.11 -0.28 -0.26 -0.00 0.26 0.19 -0.00 -0.05 -0.04 36 1 -0.13 -0.08 -0.01 -0.01 0.26 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 0.24 0.08 -0.01 -0.00 0.00 -0.05 0.01 -0.00 0.01 39 1 -0.09 -0.15 -0.04 0.03 -0.29 -0.07 -0.01 0.05 0.01 40 1 0.05 -0.01 0.18 0.02 -0.01 0.02 -0.00 0.00 0.00 41 1 -0.14 0.10 0.17 -0.06 0.25 0.08 0.01 -0.04 -0.01 42 1 -0.05 0.17 0.08 -0.02 -0.02 0.00 0.01 0.01 0.00 43 1 0.04 -0.17 0.03 -0.11 0.16 0.07 0.01 0.01 -0.01 44 1 -0.03 -0.06 -0.09 0.06 -0.03 0.01 -0.01 0.00 -0.00 45 1 -0.08 -0.00 -0.05 -0.03 -0.12 -0.04 0.10 -0.45 -0.04 46 1 0.03 -0.03 -0.10 -0.02 0.15 -0.04 -0.08 0.42 0.05 47 1 -0.05 -0.05 0.03 -0.06 0.14 0.03 -0.08 0.42 0.04 48 1 0.06 0.01 -0.02 0.05 -0.09 -0.02 0.08 -0.45 -0.04 31 32 33 A A A Frequencies -- 425.0940 447.1964 465.5115 Red. masses -- 2.5059 5.5689 5.0424 Frc consts -- 0.2668 0.6562 0.6438 IR Inten -- 2.9889 0.4634 1.5105 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.01 -0.08 -0.02 -0.03 -0.02 0.03 -0.02 2 9 -0.00 -0.01 -0.04 0.03 0.02 -0.03 -0.00 0.01 -0.01 3 9 -0.05 -0.04 0.06 -0.02 0.02 0.03 -0.00 0.00 -0.01 4 8 -0.06 0.05 0.09 -0.06 -0.07 -0.01 -0.01 -0.00 -0.03 5 7 -0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 6 7 0.00 0.04 0.01 0.20 0.03 0.13 0.04 -0.12 -0.01 7 7 -0.02 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.00 -0.00 8 7 0.01 0.04 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 9 7 -0.00 -0.01 -0.00 -0.06 0.00 -0.03 0.02 -0.12 -0.01 10 6 0.01 -0.03 0.08 0.01 -0.03 0.05 0.01 0.02 -0.00 11 6 0.03 -0.07 -0.02 0.13 0.01 -0.01 0.01 0.02 0.04 12 6 0.18 0.10 0.00 -0.04 -0.02 0.05 -0.02 -0.01 0.01 13 6 0.01 -0.03 0.03 -0.00 0.01 0.02 0.01 -0.01 -0.01 14 6 -0.00 -0.07 -0.05 -0.02 -0.00 -0.00 0.01 0.05 0.05 15 6 0.01 -0.04 -0.00 0.13 0.04 -0.01 0.03 -0.06 -0.00 16 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 17 6 0.03 -0.04 0.01 -0.01 0.12 0.04 -0.00 0.02 0.00 18 6 0.00 0.02 0.01 0.12 -0.01 0.17 -0.01 0.06 0.01 19 6 -0.02 0.01 -0.06 -0.01 0.03 -0.02 0.00 0.01 0.01 20 6 0.01 0.04 -0.03 0.03 -0.07 -0.04 -0.00 -0.01 0.01 21 6 -0.05 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.00 22 6 0.01 -0.06 0.01 0.00 -0.00 0.20 0.02 -0.15 -0.01 23 6 -0.02 0.04 -0.05 0.01 -0.06 -0.04 -0.00 -0.01 0.01 24 6 -0.01 0.02 -0.01 -0.03 -0.01 -0.16 -0.06 0.32 0.03 25 6 0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 26 6 -0.01 -0.01 -0.01 -0.11 -0.01 -0.13 -0.01 0.02 -0.00 27 6 -0.00 0.00 -0.01 -0.01 0.02 -0.20 -0.01 0.03 -0.01 28 6 -0.01 -0.01 -0.00 -0.08 -0.00 0.01 0.03 -0.18 -0.02 29 6 0.01 -0.02 -0.01 0.06 0.03 -0.09 0.04 -0.19 -0.02 30 6 -0.00 0.01 0.00 -0.01 -0.01 0.03 -0.02 0.11 0.01 31 6 -0.00 0.02 0.01 0.03 -0.03 0.14 -0.06 0.29 0.04 32 1 0.04 -0.10 -0.03 0.21 -0.03 0.04 -0.00 0.05 0.05 33 1 0.16 0.31 -0.44 -0.04 -0.07 0.18 -0.02 -0.03 0.10 34 1 0.58 0.23 0.20 -0.17 -0.01 0.01 -0.10 -0.04 -0.04 35 1 -0.00 -0.09 -0.06 -0.07 -0.08 -0.09 0.01 0.09 0.07 36 1 -0.02 -0.04 -0.03 -0.09 0.10 0.11 0.02 0.04 0.04 37 1 -0.04 -0.09 -0.06 -0.10 -0.05 -0.04 0.03 0.05 0.02 38 1 -0.16 0.03 0.11 -0.08 -0.08 -0.05 0.01 0.00 -0.02 39 1 0.05 -0.07 0.02 -0.04 0.22 0.06 -0.02 0.04 -0.00 40 1 -0.04 -0.00 -0.09 -0.05 0.12 -0.01 0.01 0.04 0.03 41 1 0.08 0.07 -0.05 0.06 -0.07 -0.05 -0.01 -0.01 0.01 42 1 -0.08 0.03 -0.01 0.03 -0.01 -0.01 0.01 -0.01 -0.00 43 1 0.01 -0.10 0.01 -0.15 -0.03 0.32 0.01 -0.14 0.00 44 1 0.06 0.02 -0.01 -0.03 0.01 0.01 -0.00 -0.00 0.01 45 1 -0.01 -0.03 -0.01 -0.24 -0.02 -0.14 0.03 -0.21 -0.03 46 1 0.00 -0.01 -0.02 0.03 0.05 -0.27 0.04 -0.19 -0.03 47 1 -0.01 -0.02 0.00 -0.13 0.00 0.07 0.09 -0.48 -0.05 48 1 0.02 -0.04 -0.01 0.18 0.08 -0.07 0.10 -0.48 -0.06 34 35 36 A A A Frequencies -- 478.3734 517.1574 528.5350 Red. masses -- 3.0462 6.2112 4.7557 Frc consts -- 0.4107 0.9788 0.7827 IR Inten -- 11.5128 6.7080 18.1222 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.01 0.22 -0.00 0.23 -0.02 -0.04 0.09 3 9 0.00 -0.02 0.00 -0.16 -0.04 0.02 0.18 0.03 0.02 4 8 0.00 -0.03 -0.00 0.07 0.01 -0.02 0.09 0.03 0.13 5 7 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.02 6 7 0.03 -0.01 0.02 -0.00 -0.02 -0.01 0.05 -0.06 0.05 7 7 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.00 0.03 8 7 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 9 7 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.04 -0.02 0.01 10 6 -0.01 0.03 0.01 0.00 0.02 -0.05 -0.17 -0.04 -0.07 11 6 -0.01 0.01 -0.04 -0.00 0.04 -0.03 -0.09 0.02 -0.03 12 6 -0.02 -0.00 0.04 -0.04 -0.03 -0.03 0.00 -0.01 -0.15 13 6 -0.05 0.19 0.05 -0.06 -0.05 0.11 -0.17 -0.01 -0.09 14 6 0.01 -0.03 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 -0.01 -0.01 0.03 -0.00 -0.04 0.12 -0.01 16 6 -0.05 0.21 0.05 0.00 -0.04 0.19 -0.05 -0.01 0.08 17 6 0.04 -0.17 -0.04 -0.07 -0.05 0.10 -0.09 0.01 -0.14 18 6 0.02 0.00 0.03 -0.00 -0.01 -0.01 0.05 -0.04 0.05 19 6 0.03 -0.15 -0.04 0.02 0.05 -0.19 -0.03 -0.03 0.07 20 6 -0.02 0.09 0.02 -0.02 0.06 -0.24 -0.07 0.01 -0.10 21 6 -0.00 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.01 0.02 22 6 0.01 -0.00 0.03 -0.00 0.01 -0.01 0.02 0.03 0.06 23 6 -0.02 0.11 0.02 -0.05 0.05 -0.25 0.11 0.02 0.04 24 6 0.00 0.02 -0.02 -0.00 0.01 0.01 0.02 0.03 -0.03 25 6 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 26 6 -0.01 0.00 -0.01 -0.00 0.01 0.00 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 -0.00 0.00 0.01 0.01 0.02 -0.04 28 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.00 29 6 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.02 -0.02 -0.04 30 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 31 6 -0.00 0.01 0.02 -0.00 0.01 -0.00 -0.03 0.03 0.05 32 1 0.00 -0.01 -0.04 -0.01 0.05 -0.03 -0.03 -0.02 -0.01 33 1 -0.02 -0.03 0.16 -0.04 -0.06 0.08 0.04 0.00 -0.59 34 1 -0.13 -0.02 -0.00 -0.12 -0.07 -0.08 0.36 0.08 0.02 35 1 0.01 -0.07 -0.05 -0.00 -0.04 -0.02 0.03 -0.02 0.01 36 1 0.01 -0.07 -0.02 -0.00 -0.02 0.01 0.02 -0.04 -0.07 37 1 0.02 -0.01 0.03 -0.01 0.01 0.04 -0.00 0.01 0.03 38 1 -0.19 -0.10 -0.21 0.34 0.09 0.13 0.18 0.06 0.17 39 1 0.12 -0.55 -0.13 0.08 -0.04 0.24 -0.02 0.00 -0.07 40 1 0.10 -0.54 -0.14 -0.20 0.05 -0.39 -0.13 -0.05 -0.04 41 1 0.01 -0.01 -0.01 0.23 0.14 -0.31 -0.26 -0.04 -0.05 42 1 -0.00 -0.04 -0.03 0.01 0.00 0.01 -0.00 0.04 0.03 43 1 -0.01 0.00 0.05 0.00 0.04 -0.01 -0.04 0.11 0.11 44 1 0.01 0.03 0.03 -0.01 -0.01 -0.01 0.01 -0.03 -0.02 45 1 -0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.02 46 1 0.00 -0.00 -0.03 -0.00 -0.00 0.01 0.01 0.01 -0.04 47 1 -0.00 -0.02 0.00 0.00 -0.02 -0.00 0.04 -0.05 -0.02 48 1 0.03 -0.01 -0.01 -0.00 -0.02 0.00 0.07 -0.03 -0.04 37 38 39 A A A Frequencies -- 540.6361 553.0697 568.4173 Red. masses -- 8.8709 1.2150 4.7734 Frc consts -- 1.5277 0.2190 0.9087 IR Inten -- 11.6046 150.4392 18.3293 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.04 -0.15 0.00 0.01 -0.02 0.00 -0.04 0.05 2 9 -0.00 -0.00 0.01 0.00 0.00 -0.03 0.01 0.03 -0.08 3 9 0.02 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.03 4 8 0.01 0.01 0.01 -0.04 0.00 -0.04 0.01 -0.04 -0.00 5 7 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 6 7 0.04 -0.00 0.04 0.00 0.01 0.01 0.00 -0.01 -0.03 7 7 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 8 7 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 9 7 0.28 0.07 -0.15 -0.01 0.01 0.00 0.04 -0.11 -0.01 10 6 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 11 6 0.01 -0.00 -0.01 -0.01 -0.03 0.03 0.03 0.06 -0.08 12 6 -0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.00 0.01 0.02 13 6 -0.02 0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.02 0.04 14 6 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.03 -0.05 15 6 0.01 0.02 -0.01 0.00 -0.04 0.00 -0.02 0.18 -0.02 16 6 -0.01 0.01 0.01 -0.03 0.03 -0.01 -0.06 -0.04 -0.03 17 6 -0.01 0.00 -0.02 0.03 -0.03 0.00 0.07 -0.01 0.05 18 6 -0.08 -0.04 0.12 0.00 0.01 0.01 0.01 -0.11 -0.03 19 6 -0.00 -0.01 0.01 -0.02 -0.02 0.01 -0.07 -0.01 0.01 20 6 -0.01 0.00 -0.01 0.02 0.01 0.02 0.07 0.01 0.05 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 22 6 0.07 0.00 0.14 0.01 -0.01 0.01 -0.03 0.09 -0.02 23 6 0.01 -0.00 0.00 -0.00 0.02 0.01 -0.00 0.01 0.00 24 6 -0.25 -0.06 0.10 0.00 0.00 -0.00 0.01 -0.12 -0.01 25 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 26 6 -0.26 -0.05 -0.01 0.00 -0.01 -0.00 -0.03 0.08 0.01 27 6 -0.17 -0.05 0.15 0.00 -0.01 -0.01 -0.03 0.10 0.02 28 6 -0.24 -0.05 -0.04 0.00 0.01 -0.00 0.00 -0.07 -0.00 29 6 -0.13 -0.04 0.16 0.00 0.01 -0.01 0.01 -0.07 0.01 30 6 0.09 0.02 -0.05 -0.00 0.01 0.00 0.05 -0.21 -0.02 31 6 0.28 0.07 -0.06 0.00 -0.02 0.01 -0.06 0.33 0.01 32 1 0.02 -0.01 0.00 -0.02 -0.02 0.02 0.07 0.01 -0.08 33 1 0.00 -0.00 -0.06 -0.00 -0.01 0.02 -0.01 0.01 0.06 34 1 0.03 0.00 0.00 -0.01 -0.02 -0.03 -0.03 0.01 0.01 35 1 -0.01 -0.02 -0.02 0.01 0.04 0.04 -0.01 -0.18 -0.14 36 1 -0.01 0.01 0.01 0.01 0.01 -0.02 -0.03 -0.04 0.02 37 1 -0.01 -0.01 -0.02 0.01 -0.00 -0.02 -0.06 -0.03 0.06 38 1 -0.02 -0.00 -0.00 0.74 0.26 0.58 0.24 0.03 0.10 39 1 -0.00 -0.00 -0.01 0.06 -0.02 0.04 0.08 0.01 0.08 40 1 -0.01 -0.02 -0.01 -0.01 -0.08 -0.01 -0.09 0.01 -0.00 41 1 -0.03 -0.01 -0.01 0.02 0.00 0.02 0.11 0.02 0.03 42 1 0.00 0.01 0.00 0.01 0.00 0.01 0.01 -0.01 -0.00 43 1 0.04 0.01 0.15 -0.00 -0.04 0.02 -0.00 0.16 -0.04 44 1 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 0.00 0.01 45 1 -0.17 -0.03 -0.00 0.00 -0.01 -0.00 -0.09 0.42 0.05 46 1 -0.12 -0.03 0.07 0.00 -0.01 -0.01 -0.08 0.41 0.05 47 1 -0.37 -0.09 0.15 0.00 0.01 -0.00 -0.06 0.22 0.04 48 1 -0.34 -0.08 0.13 0.01 0.00 -0.01 -0.06 0.21 0.04 40 41 42 A A A Frequencies -- 574.3407 578.5216 609.6449 Red. masses -- 7.1132 4.3001 4.5624 Frc consts -- 1.3825 0.8479 0.9991 IR Inten -- 0.5011 6.1491 13.1333 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.00 -0.04 0.08 -0.04 -0.04 0.10 2 9 -0.00 -0.00 0.01 0.02 0.04 -0.09 -0.05 -0.04 0.10 3 9 -0.01 -0.00 -0.01 0.01 -0.02 0.05 -0.01 0.02 -0.07 4 8 -0.00 0.00 -0.00 0.04 -0.05 0.01 -0.12 -0.06 0.04 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 6 7 -0.02 0.01 -0.03 0.02 -0.07 -0.06 0.05 0.00 -0.12 7 7 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.02 8 7 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 9 7 -0.08 -0.01 -0.14 0.01 0.07 -0.01 0.04 0.01 -0.01 10 6 0.01 0.00 0.00 -0.03 0.03 0.01 0.01 -0.04 0.07 11 6 -0.02 -0.01 0.01 0.04 0.11 -0.12 0.13 -0.02 0.01 12 6 0.00 0.00 0.01 -0.01 0.02 0.01 0.03 0.03 0.08 13 6 0.01 0.00 -0.00 -0.04 -0.03 0.05 0.06 0.03 -0.08 14 6 0.00 0.00 0.00 -0.00 -0.03 -0.06 0.01 -0.02 -0.02 15 6 -0.01 -0.02 -0.01 -0.02 0.22 -0.04 0.08 0.16 -0.05 16 6 0.01 -0.01 -0.00 -0.10 -0.07 -0.03 0.15 0.09 0.01 17 6 -0.00 -0.00 0.00 0.08 -0.00 0.06 -0.10 -0.01 -0.11 18 6 -0.01 0.01 -0.03 0.00 -0.06 -0.03 0.01 -0.06 -0.06 19 6 0.01 0.01 -0.00 -0.12 -0.01 0.02 0.17 0.03 -0.02 20 6 -0.00 -0.00 0.00 0.09 0.01 0.04 -0.12 -0.01 -0.05 21 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 22 6 -0.02 0.00 -0.04 -0.02 0.01 -0.03 -0.05 0.02 -0.07 23 6 -0.01 0.00 -0.00 0.01 0.02 -0.00 -0.02 -0.02 0.02 24 6 0.07 -0.02 0.12 -0.04 0.12 0.03 -0.02 0.02 0.02 25 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 26 6 0.04 -0.00 0.13 -0.02 -0.02 0.02 -0.05 0.00 0.03 27 6 0.09 0.01 0.10 0.00 -0.04 0.02 -0.01 0.00 0.02 28 6 -0.14 -0.01 -0.20 -0.03 -0.00 -0.01 -0.05 -0.02 0.00 29 6 -0.05 0.01 -0.25 -0.02 0.01 0.00 -0.02 -0.02 0.02 30 6 -0.07 -0.02 -0.16 -0.03 0.17 0.01 -0.00 0.03 -0.00 31 6 0.22 0.01 0.51 0.06 -0.18 -0.01 0.02 -0.00 -0.04 32 1 -0.02 0.00 0.01 0.08 0.05 -0.11 0.24 -0.09 0.06 33 1 0.00 0.00 0.02 -0.01 0.01 0.04 0.03 0.06 0.02 34 1 -0.01 -0.00 0.00 -0.03 0.02 0.01 0.07 0.11 0.14 35 1 0.01 0.03 0.03 -0.01 -0.24 -0.18 -0.04 -0.08 -0.10 36 1 0.01 -0.01 -0.02 -0.04 -0.07 0.04 -0.07 0.11 0.10 37 1 0.02 0.01 0.00 -0.07 -0.01 0.13 -0.09 -0.07 -0.08 38 1 -0.04 -0.01 -0.03 0.15 -0.02 -0.04 0.33 0.09 0.39 39 1 -0.01 0.00 -0.01 0.12 0.01 0.11 -0.16 0.02 -0.16 40 1 0.02 0.01 0.01 -0.18 0.03 -0.03 0.30 -0.02 0.08 41 1 0.00 0.00 -0.00 0.14 0.02 0.03 -0.23 -0.01 -0.01 42 1 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.02 -0.02 43 1 0.03 -0.02 -0.07 -0.01 0.26 -0.05 0.00 0.19 -0.12 44 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.02 0.01 45 1 0.24 0.08 0.15 0.07 -0.34 -0.02 -0.03 -0.06 0.02 46 1 -0.04 0.01 0.27 0.06 -0.33 -0.01 0.00 -0.05 0.02 47 1 -0.03 0.07 -0.37 0.03 -0.31 -0.04 -0.05 -0.10 0.01 48 1 -0.25 0.01 -0.27 0.01 -0.28 -0.03 -0.04 -0.09 0.00 43 44 45 A A A Frequencies -- 610.6357 626.5303 637.6934 Red. masses -- 5.4600 5.5764 3.6729 Frc consts -- 1.1995 1.2897 0.8800 IR Inten -- 6.9779 12.2398 13.6619 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.01 0.06 -0.05 0.01 0.11 -0.01 -0.01 -0.01 2 9 0.03 -0.05 -0.06 0.02 0.04 0.00 -0.01 0.02 -0.00 3 9 0.00 0.05 0.04 0.12 -0.01 0.03 -0.05 -0.04 -0.02 4 8 0.05 0.07 0.01 0.05 -0.00 -0.01 -0.00 0.05 0.02 5 7 -0.03 -0.04 -0.02 0.01 0.02 0.02 -0.05 -0.07 -0.05 6 7 0.03 0.02 -0.09 0.08 0.04 -0.13 -0.00 0.00 -0.01 7 7 0.03 0.06 0.06 -0.01 -0.03 -0.01 0.05 0.08 0.07 8 7 -0.04 -0.00 -0.03 0.01 0.00 0.01 -0.04 -0.02 -0.04 9 7 0.03 0.01 -0.01 0.05 0.01 -0.01 0.00 0.00 0.00 10 6 0.02 -0.11 -0.06 0.01 0.04 -0.00 0.00 -0.10 -0.04 11 6 0.13 -0.03 0.08 0.13 0.05 0.01 0.03 -0.07 0.06 12 6 -0.02 -0.11 -0.16 0.00 0.02 0.01 -0.02 -0.11 -0.12 13 6 -0.01 -0.09 0.01 -0.12 0.02 -0.00 0.04 0.02 0.02 14 6 0.00 0.06 0.07 0.03 0.04 0.06 -0.01 0.01 0.02 15 6 0.10 -0.02 -0.01 0.17 -0.21 -0.11 -0.00 0.09 0.04 16 6 -0.14 0.31 0.08 -0.09 -0.15 0.01 0.04 -0.02 -0.02 17 6 0.04 -0.00 0.04 -0.07 0.06 -0.04 0.02 0.11 0.07 18 6 -0.02 0.03 -0.05 -0.02 0.16 -0.03 0.01 -0.06 -0.02 19 6 -0.08 -0.02 0.01 -0.11 -0.07 0.03 0.05 -0.07 -0.04 20 6 0.04 0.06 0.03 -0.03 -0.06 -0.10 0.06 -0.12 0.02 21 6 0.02 0.06 0.04 -0.01 -0.02 -0.01 0.04 0.08 0.06 22 6 -0.04 -0.01 -0.07 -0.04 -0.05 -0.07 -0.01 0.01 -0.01 23 6 0.07 -0.25 -0.07 0.02 0.22 0.05 -0.08 0.25 0.06 24 6 -0.01 -0.01 0.01 -0.01 -0.04 0.01 -0.00 0.01 0.00 25 6 -0.02 -0.01 -0.02 0.01 -0.00 0.01 -0.03 -0.01 -0.02 26 6 -0.03 -0.02 0.03 -0.05 -0.06 0.03 -0.01 0.02 0.01 27 6 -0.00 -0.01 0.02 -0.00 -0.03 0.02 0.00 0.01 0.00 28 6 -0.04 -0.00 0.00 -0.07 0.02 0.01 -0.00 -0.01 -0.00 29 6 -0.01 0.00 0.01 -0.02 0.02 0.02 0.00 -0.01 -0.01 30 6 0.00 -0.01 -0.01 0.01 -0.05 -0.01 -0.00 0.02 -0.00 31 6 0.01 0.01 -0.03 0.02 0.02 -0.05 -0.00 -0.00 -0.00 32 1 0.15 0.01 0.12 0.17 0.06 0.05 0.04 -0.05 0.09 33 1 -0.02 -0.09 -0.28 0.00 0.00 0.08 -0.03 -0.06 -0.23 34 1 0.10 -0.11 -0.12 -0.05 -0.01 -0.02 0.08 -0.10 -0.09 35 1 -0.05 0.11 0.05 -0.00 -0.02 -0.01 -0.04 0.12 0.06 36 1 -0.06 0.23 0.15 -0.01 0.07 0.13 -0.03 0.14 0.03 37 1 -0.06 -0.02 -0.12 -0.00 0.03 0.07 -0.03 -0.05 -0.16 38 1 -0.22 0.00 -0.01 0.04 -0.01 -0.09 -0.20 -0.00 0.04 39 1 0.05 0.05 0.08 0.00 -0.04 -0.02 0.04 -0.03 0.02 40 1 -0.12 -0.06 -0.05 -0.22 -0.18 -0.13 0.16 -0.32 -0.05 41 1 -0.01 0.41 0.10 -0.06 -0.40 -0.15 0.21 -0.51 -0.10 42 1 0.06 0.17 0.12 -0.04 -0.05 -0.04 0.12 0.20 0.16 43 1 0.03 -0.05 -0.12 0.11 -0.35 -0.17 -0.04 0.15 0.01 44 1 -0.02 -0.03 -0.05 0.01 0.00 0.01 -0.04 -0.04 -0.05 45 1 -0.03 0.01 0.03 -0.08 0.08 0.04 0.01 -0.03 0.00 46 1 -0.01 0.02 0.03 -0.02 0.08 0.03 0.01 -0.02 0.00 47 1 -0.06 0.02 0.01 -0.12 0.15 0.05 0.01 -0.06 -0.01 48 1 -0.05 0.02 0.01 -0.08 0.14 0.03 0.01 -0.05 -0.01 46 47 48 A A A Frequencies -- 661.7443 668.4604 686.7441 Red. masses -- 7.5083 4.1913 4.3663 Frc consts -- 1.9372 1.1034 1.2133 IR Inten -- 0.3403 19.7405 8.6912 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.04 -0.01 -0.00 -0.01 0.01 -0.01 0.02 2 9 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 3 9 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.01 -0.02 4 8 0.00 0.00 -0.01 0.02 0.04 -0.01 -0.03 -0.03 0.06 5 7 0.02 0.02 0.02 0.18 0.15 0.19 0.01 0.02 0.01 6 7 0.01 0.00 0.07 -0.01 0.03 -0.01 0.06 -0.19 -0.03 7 7 -0.01 -0.01 -0.01 -0.11 -0.06 -0.07 0.05 0.04 0.04 8 7 0.01 0.01 0.01 0.05 0.15 0.09 0.07 0.07 0.07 9 7 0.02 -0.00 0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.06 -0.05 -0.08 -0.01 -0.01 11 6 -0.01 -0.01 0.00 0.03 -0.07 0.06 -0.05 0.06 -0.05 12 6 0.01 -0.00 0.00 0.05 -0.10 -0.05 -0.06 -0.02 -0.08 13 6 -0.00 0.00 0.00 0.01 -0.04 -0.00 0.04 0.00 -0.00 14 6 -0.00 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.00 -0.02 15 6 -0.02 0.01 0.04 0.01 0.04 0.03 -0.03 0.11 -0.04 16 6 -0.00 -0.01 -0.00 -0.02 0.04 0.01 0.06 0.03 -0.01 17 6 0.00 -0.00 0.00 0.01 0.04 0.02 0.06 0.02 0.02 18 6 0.01 -0.02 0.02 0.01 -0.08 -0.02 -0.05 0.29 0.05 19 6 -0.00 0.00 0.00 -0.01 -0.03 -0.01 0.07 0.02 -0.02 20 6 0.00 0.00 0.00 0.03 -0.04 0.01 0.05 -0.01 0.06 21 6 -0.02 -0.01 -0.02 -0.14 -0.10 -0.15 -0.04 -0.05 -0.04 22 6 0.01 0.00 0.05 -0.01 0.01 -0.01 0.01 -0.06 0.01 23 6 0.00 -0.01 -0.00 -0.02 0.05 0.01 -0.03 -0.00 0.00 24 6 0.03 0.00 0.07 -0.00 -0.00 -0.00 -0.01 0.04 0.00 25 6 -0.00 0.00 -0.00 -0.04 0.01 -0.03 -0.05 -0.08 -0.06 26 6 -0.18 -0.06 0.29 0.01 0.03 -0.01 0.01 -0.10 -0.01 27 6 0.36 0.07 0.05 -0.02 0.01 0.00 0.02 -0.08 -0.01 28 6 -0.30 -0.06 -0.01 0.02 -0.01 -0.00 -0.02 0.06 0.01 29 6 0.21 0.06 -0.25 -0.01 -0.02 0.01 -0.01 0.06 0.00 30 6 -0.03 0.01 -0.06 -0.00 0.02 0.00 0.02 -0.09 -0.01 31 6 -0.14 0.00 -0.28 0.01 -0.00 0.02 -0.00 0.01 -0.01 32 1 -0.03 -0.01 -0.01 0.03 -0.04 0.08 -0.01 0.01 -0.04 33 1 0.01 -0.02 0.01 0.09 -0.26 -0.07 -0.04 -0.04 -0.24 34 1 -0.00 -0.01 -0.00 0.06 -0.14 -0.06 0.07 0.02 -0.01 35 1 -0.01 0.00 -0.01 -0.03 0.11 0.06 0.02 -0.08 -0.04 36 1 -0.01 -0.00 -0.01 -0.03 0.12 0.03 0.01 -0.07 -0.03 37 1 -0.00 -0.01 -0.02 -0.02 -0.05 -0.15 -0.00 0.04 0.12 38 1 -0.00 0.00 -0.00 -0.08 0.02 0.06 0.02 -0.02 0.04 39 1 0.00 -0.00 0.00 0.02 0.02 0.03 0.05 0.01 0.01 40 1 -0.01 0.01 0.00 0.01 -0.13 -0.03 0.17 -0.00 0.06 41 1 0.00 0.01 0.00 0.07 -0.10 -0.02 0.11 0.00 0.04 42 1 -0.05 -0.04 -0.05 -0.43 -0.34 -0.40 -0.11 -0.15 -0.13 43 1 -0.06 0.02 0.11 -0.03 0.17 0.00 0.09 -0.46 -0.03 44 1 -0.00 -0.00 -0.00 -0.08 -0.06 -0.10 -0.17 -0.21 -0.19 45 1 -0.10 -0.06 0.29 0.01 -0.03 -0.02 -0.02 0.07 0.01 46 1 0.33 0.05 0.09 -0.02 -0.02 -0.00 -0.00 0.05 -0.00 47 1 -0.26 -0.07 -0.06 0.03 -0.07 -0.01 -0.07 0.29 0.03 48 1 0.16 0.04 -0.25 0.00 -0.07 0.01 -0.05 0.28 0.02 49 50 51 A A A Frequencies -- 692.2120 710.8480 717.5539 Red. masses -- 4.0743 4.6324 3.5413 Frc consts -- 1.1502 1.3791 1.0743 IR Inten -- 29.9537 14.4901 0.7658 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.01 -0.01 0.02 2 9 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.01 3 9 -0.02 -0.01 -0.01 0.10 0.02 0.02 -0.01 0.00 0.00 4 8 -0.00 0.01 0.01 0.02 0.03 -0.08 0.01 0.04 -0.02 5 7 0.08 0.06 0.08 -0.02 -0.04 -0.03 0.01 -0.03 -0.00 6 7 0.02 -0.09 -0.01 -0.07 -0.12 0.06 0.04 0.00 -0.04 7 7 -0.15 -0.14 -0.13 0.01 0.03 0.01 -0.02 0.03 0.01 8 7 -0.14 -0.12 -0.14 -0.00 0.02 0.01 -0.03 0.03 -0.01 9 7 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.01 -0.00 -0.01 10 6 -0.03 -0.02 -0.02 0.13 -0.03 0.03 0.01 -0.02 -0.02 11 6 -0.01 0.00 -0.00 0.13 -0.06 0.03 -0.01 -0.10 0.07 12 6 0.03 -0.06 -0.02 0.09 0.03 0.14 0.05 -0.10 -0.03 13 6 0.02 -0.03 -0.01 -0.01 -0.09 -0.00 -0.06 0.26 0.06 14 6 -0.00 0.00 -0.00 0.01 -0.03 -0.02 -0.00 -0.01 0.02 15 6 -0.02 0.07 0.00 -0.07 0.16 0.18 0.03 0.06 -0.02 16 6 0.01 0.03 0.00 -0.08 0.05 0.03 0.04 -0.20 -0.05 17 6 0.02 0.02 0.01 -0.11 0.00 0.00 0.03 -0.07 -0.02 18 6 -0.02 0.11 0.02 -0.07 0.11 -0.02 0.01 0.03 0.00 19 6 0.02 -0.01 -0.01 -0.06 -0.04 0.00 -0.02 0.06 0.02 20 6 0.03 -0.02 0.02 -0.08 -0.04 -0.09 -0.02 0.11 0.03 21 6 0.03 0.07 0.04 0.00 0.01 -0.01 -0.00 0.03 -0.01 22 6 0.01 -0.03 0.00 0.02 -0.09 -0.04 0.01 -0.08 -0.01 23 6 -0.02 0.02 0.01 0.03 0.05 0.00 0.02 -0.11 -0.03 24 6 -0.00 0.02 0.00 -0.02 0.06 0.01 -0.01 0.05 0.00 25 6 0.13 0.18 0.14 -0.03 -0.00 -0.02 -0.02 0.02 -0.01 26 6 0.01 -0.04 -0.00 0.04 -0.06 -0.01 -0.00 -0.03 0.00 27 6 0.01 -0.04 -0.00 0.03 -0.07 0.01 -0.00 -0.05 -0.01 28 6 -0.01 0.03 0.00 0.02 0.06 -0.00 -0.02 0.03 0.01 29 6 -0.00 0.03 0.00 -0.00 0.06 0.01 -0.02 0.04 0.01 30 6 0.01 -0.04 -0.00 0.02 -0.09 -0.01 0.01 -0.07 -0.01 31 6 -0.00 0.00 -0.00 -0.01 0.02 0.02 0.00 0.02 -0.00 32 1 0.00 -0.00 0.00 0.04 -0.06 -0.04 0.04 -0.05 0.13 33 1 0.06 -0.15 -0.08 0.04 0.12 0.35 0.05 -0.11 0.03 34 1 0.06 -0.06 -0.01 -0.08 0.01 0.08 0.01 -0.15 -0.07 35 1 -0.01 0.00 -0.00 -0.11 -0.05 -0.14 -0.00 0.18 0.13 36 1 -0.01 0.02 0.01 -0.11 0.19 0.19 0.01 0.08 -0.05 37 1 -0.01 -0.00 -0.01 -0.11 -0.13 -0.20 0.03 -0.05 -0.18 38 1 0.03 0.02 0.06 -0.01 0.03 0.01 -0.07 0.02 0.01 39 1 0.02 0.04 0.02 -0.12 0.07 0.02 0.09 -0.33 -0.07 40 1 0.06 -0.04 0.01 -0.15 -0.14 -0.12 -0.09 0.34 0.08 41 1 0.05 -0.01 0.01 -0.15 -0.02 -0.06 0.02 -0.06 -0.01 42 1 0.10 0.20 0.14 0.00 0.01 -0.01 -0.03 0.06 -0.01 43 1 0.03 -0.14 -0.01 -0.09 0.38 0.03 -0.10 0.55 0.05 44 1 0.40 0.48 0.42 -0.06 -0.04 -0.05 -0.02 0.01 -0.02 45 1 -0.00 0.02 0.00 0.06 -0.05 -0.01 -0.01 -0.09 -0.00 46 1 -0.00 0.01 0.00 0.02 -0.04 0.01 -0.00 -0.06 -0.01 47 1 -0.02 0.12 0.01 0.01 0.19 -0.01 -0.03 0.09 0.02 48 1 -0.02 0.12 0.01 -0.04 0.20 0.02 -0.03 0.12 0.01 52 53 54 A A A Frequencies -- 724.4962 752.2238 761.3504 Red. masses -- 1.8315 7.3215 3.0381 Frc consts -- 0.5664 2.4409 1.0376 IR Inten -- 53.0373 3.5981 31.2303 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.02 0.01 0.00 0.02 0.00 0.00 -0.00 2 9 -0.00 -0.01 0.01 -0.04 0.04 -0.21 0.00 -0.00 0.01 3 9 -0.02 -0.00 -0.00 0.18 0.04 0.01 -0.01 -0.00 -0.00 4 8 -0.00 -0.01 0.02 0.01 -0.01 0.04 -0.01 -0.01 0.01 5 7 -0.00 0.02 0.00 0.02 -0.01 0.01 0.00 -0.02 -0.00 6 7 0.01 0.06 -0.01 0.02 0.02 -0.02 -0.02 0.05 0.01 7 7 0.01 -0.02 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 8 7 0.02 -0.02 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 9 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 10 6 -0.03 0.03 0.00 -0.02 -0.00 -0.02 0.00 -0.01 0.00 11 6 -0.04 0.03 -0.02 -0.08 0.04 -0.03 0.01 0.03 -0.02 12 6 -0.05 0.05 -0.02 0.00 -0.07 -0.05 0.03 -0.04 0.01 13 6 0.02 -0.07 -0.02 0.02 -0.02 0.18 -0.00 0.00 -0.01 14 6 -0.01 0.01 0.00 -0.02 0.02 0.01 0.00 0.01 0.00 15 6 0.01 -0.07 -0.05 -0.00 -0.02 -0.08 0.00 -0.03 0.01 16 6 -0.00 0.06 0.01 0.08 0.02 -0.03 -0.00 -0.00 0.00 17 6 0.02 0.03 0.00 -0.32 -0.17 0.38 0.01 0.01 -0.01 18 6 0.01 -0.02 0.01 0.01 -0.01 0.02 0.03 -0.18 -0.02 19 6 0.01 -0.01 -0.00 0.18 0.07 -0.14 -0.00 -0.00 0.00 20 6 0.02 -0.03 0.01 -0.16 -0.03 -0.01 0.00 0.00 -0.00 21 6 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 22 6 0.02 -0.11 -0.00 -0.00 -0.00 0.02 -0.03 0.13 0.01 23 6 -0.01 0.03 0.01 0.03 0.02 -0.03 -0.00 -0.00 0.00 24 6 -0.01 0.06 0.01 -0.00 0.01 0.00 -0.04 0.20 0.02 25 6 0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 26 6 -0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.02 -0.07 -0.01 27 6 0.01 -0.05 -0.01 0.00 -0.00 -0.00 0.02 -0.07 -0.01 28 6 -0.01 0.04 0.01 -0.01 0.01 -0.00 -0.02 0.11 0.01 29 6 -0.01 0.04 0.00 0.00 0.01 -0.00 -0.02 0.11 0.01 30 6 0.02 -0.09 -0.01 0.00 -0.01 -0.00 0.04 -0.20 -0.02 31 6 -0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.06 0.01 32 1 -0.03 0.04 -0.01 -0.05 0.05 -0.00 -0.00 0.01 -0.04 33 1 -0.04 0.03 -0.07 0.02 -0.11 -0.10 0.03 -0.04 0.00 34 1 -0.01 0.07 -0.00 0.04 -0.09 -0.05 0.03 -0.04 0.01 35 1 0.04 -0.01 0.03 0.05 0.02 0.07 -0.00 -0.04 -0.03 36 1 0.04 -0.09 -0.07 0.05 -0.11 -0.10 -0.01 0.00 0.04 37 1 0.04 0.05 0.10 0.06 0.08 0.13 -0.01 0.02 0.05 38 1 0.02 -0.01 -0.03 0.06 0.00 0.05 0.01 -0.01 0.01 39 1 -0.00 0.11 0.02 -0.31 -0.13 0.41 0.01 -0.00 -0.02 40 1 0.05 -0.09 -0.00 0.25 0.07 -0.10 -0.00 0.00 0.01 41 1 0.02 0.03 0.02 0.06 0.06 -0.06 -0.01 -0.01 -0.00 42 1 0.02 -0.03 0.01 -0.02 0.03 -0.00 -0.01 0.02 -0.01 43 1 -0.17 0.87 0.11 -0.01 0.02 0.03 0.12 -0.62 -0.07 44 1 0.02 -0.00 0.02 -0.00 0.01 -0.01 -0.01 0.00 -0.01 45 1 0.02 -0.15 -0.02 -0.00 -0.03 -0.01 0.09 -0.43 -0.05 46 1 0.02 -0.10 -0.01 0.01 -0.02 -0.01 0.09 -0.44 -0.05 47 1 -0.02 0.07 0.01 -0.01 0.00 0.00 -0.01 0.04 0.00 48 1 -0.02 0.11 0.01 0.01 0.01 -0.00 -0.01 0.03 0.00 55 56 57 A A A Frequencies -- 769.5072 771.6099 783.3584 Red. masses -- 4.6483 2.9381 6.6796 Frc consts -- 1.6217 1.0307 2.4150 IR Inten -- 2.5875 16.2439 8.6843 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.01 -0.03 -0.01 0.01 -0.05 -0.06 -0.01 -0.00 2 9 -0.01 0.01 -0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 3 9 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 4 8 0.02 0.04 -0.01 -0.04 -0.06 0.09 -0.00 -0.01 0.00 5 7 -0.02 0.14 0.03 0.02 -0.00 0.01 0.00 -0.03 -0.01 6 7 -0.02 -0.01 0.03 -0.08 0.00 0.08 0.01 -0.01 0.11 7 7 0.03 -0.10 -0.01 -0.01 0.01 -0.00 -0.01 0.02 0.00 8 7 0.07 -0.09 0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.00 9 7 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.19 0.05 -0.08 10 6 -0.04 0.03 -0.01 -0.03 -0.01 0.01 -0.00 0.00 0.00 11 6 0.11 -0.12 0.09 0.17 0.15 -0.10 -0.07 0.02 -0.02 12 6 -0.25 0.25 -0.16 -0.01 -0.09 -0.07 0.05 -0.04 0.04 13 6 -0.01 0.06 0.04 -0.02 0.07 0.02 0.00 -0.02 -0.01 14 6 0.03 -0.08 -0.05 0.04 0.07 0.01 -0.02 0.00 -0.01 15 6 0.03 0.03 0.12 0.00 -0.12 0.14 -0.03 -0.01 0.06 16 6 0.02 -0.03 -0.01 0.03 -0.03 -0.01 -0.00 0.01 0.00 17 6 -0.03 -0.02 0.06 0.00 0.00 -0.00 0.00 -0.01 -0.00 18 6 0.02 -0.02 -0.04 -0.04 0.01 -0.04 0.15 0.05 -0.07 19 6 0.02 0.02 -0.02 0.03 0.02 -0.00 0.00 -0.00 -0.00 20 6 -0.01 0.03 0.02 -0.01 0.04 0.02 0.00 -0.02 -0.00 21 6 -0.01 -0.07 0.07 -0.00 0.01 -0.01 0.00 0.01 -0.01 22 6 0.00 0.04 -0.04 0.01 -0.02 -0.05 0.06 0.02 -0.11 23 6 0.01 -0.03 -0.01 0.00 -0.03 -0.00 -0.00 0.01 0.00 24 6 0.02 0.04 -0.01 0.00 -0.02 0.00 0.19 0.04 -0.08 25 6 0.09 -0.07 0.03 -0.01 0.01 -0.00 -0.02 0.01 -0.00 26 6 0.00 -0.01 0.03 0.01 0.01 0.00 0.01 -0.03 0.31 27 6 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.22 -0.02 -0.19 28 6 -0.00 0.01 0.03 0.02 -0.01 -0.01 0.01 -0.03 0.23 29 6 -0.03 0.01 -0.01 0.00 -0.01 0.01 -0.17 -0.02 -0.16 30 6 -0.01 -0.03 0.00 -0.00 0.02 -0.00 -0.11 -0.02 0.05 31 6 0.02 0.01 -0.00 -0.00 -0.00 0.01 0.14 0.03 -0.06 32 1 0.12 -0.17 0.06 0.08 -0.02 -0.27 -0.12 0.04 -0.05 33 1 -0.24 0.23 -0.17 0.01 -0.12 -0.21 0.05 -0.04 0.03 34 1 -0.20 0.29 -0.13 0.09 -0.08 -0.03 0.04 -0.05 0.03 35 1 -0.08 0.00 -0.09 -0.08 -0.37 -0.34 0.03 -0.00 0.03 36 1 -0.07 0.15 0.09 -0.13 0.09 0.39 0.03 -0.09 -0.08 37 1 -0.07 -0.19 -0.32 -0.16 0.05 0.28 0.03 0.05 0.08 38 1 -0.01 0.03 -0.03 0.08 -0.03 0.07 0.01 -0.01 -0.01 39 1 0.02 -0.17 0.04 0.05 -0.16 -0.04 -0.02 0.08 0.02 40 1 0.02 0.08 0.01 0.05 0.08 0.04 0.01 -0.03 -0.01 41 1 0.07 -0.13 -0.03 0.04 -0.16 -0.03 -0.02 0.09 0.02 42 1 0.04 -0.18 0.03 -0.03 0.02 -0.01 -0.00 0.03 -0.00 43 1 0.04 -0.16 -0.07 -0.04 0.21 -0.03 -0.02 0.00 -0.03 44 1 0.10 -0.03 0.08 0.00 0.02 -0.00 -0.02 0.00 -0.01 45 1 -0.01 -0.07 0.03 0.03 0.03 0.00 -0.30 -0.07 0.28 46 1 -0.04 -0.09 0.02 -0.01 0.04 0.03 -0.43 -0.09 0.11 47 1 0.01 0.00 0.01 0.02 -0.01 -0.02 0.11 0.02 0.10 48 1 -0.02 -0.01 -0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.15 58 59 60 A A A Frequencies -- 823.2087 833.2526 840.7376 Red. masses -- 1.4242 1.4189 1.3918 Frc consts -- 0.5687 0.5804 0.5796 IR Inten -- 2.0872 75.9161 14.1832 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 13 6 -0.02 0.07 0.02 -0.01 0.04 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.05 -0.01 -0.01 0.03 0.01 0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.02 0.01 -0.03 -0.01 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.05 -0.01 19 6 -0.01 0.08 0.02 0.03 -0.13 -0.03 0.00 -0.00 -0.00 20 6 0.03 -0.10 -0.02 0.02 -0.06 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 23 6 -0.01 0.03 0.01 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.08 0.01 25 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.11 -0.01 27 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.02 0.00 28 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.09 -0.01 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.04 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.04 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 32 1 0.03 -0.03 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 34 1 -0.00 -0.03 -0.04 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 0.00 -0.00 0.00 36 1 -0.02 0.03 0.04 -0.01 0.02 0.02 0.00 -0.00 -0.00 37 1 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 38 1 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 39 1 -0.10 0.42 0.09 -0.03 0.12 0.03 -0.00 0.00 0.00 40 1 0.11 -0.48 -0.12 -0.17 0.81 0.20 -0.00 0.00 0.00 41 1 -0.13 0.67 0.16 -0.09 0.44 0.11 -0.00 0.00 0.00 42 1 -0.03 -0.02 -0.02 0.03 0.04 0.04 -0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.05 0.01 44 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 45 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.13 0.66 0.07 46 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.21 -0.02 47 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.12 0.63 0.07 48 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.04 -0.21 -0.02 61 62 63 A A A Frequencies -- 844.2930 860.7622 877.9557 Red. masses -- 1.3717 1.5706 4.9695 Frc consts -- 0.5761 0.6856 2.2569 IR Inten -- 17.4624 30.6342 43.9285 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.16 -0.03 -0.01 2 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 7 0.02 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.00 6 7 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.05 -0.00 0.09 7 7 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 8 7 0.02 0.02 0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 -0.01 0.01 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 11 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.08 0.01 -0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.03 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 15 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.00 0.08 16 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 18 6 0.00 -0.00 -0.00 0.02 -0.07 -0.01 0.14 0.04 -0.08 19 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 21 6 -0.09 -0.11 -0.10 -0.00 -0.00 0.00 0.01 0.00 -0.01 22 6 0.00 0.00 -0.00 -0.00 0.02 0.00 0.35 0.08 -0.11 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 0.00 -0.02 0.12 0.01 0.04 0.01 -0.02 25 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 -0.05 0.00 -0.09 27 6 0.00 0.00 0.00 0.02 -0.10 -0.01 0.04 -0.00 0.12 28 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.12 -0.01 -0.10 29 6 0.00 0.00 0.00 0.02 -0.11 -0.01 -0.00 -0.02 0.16 30 6 0.00 0.00 -0.00 -0.01 0.07 0.01 0.03 0.01 -0.01 31 6 -0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.01 -0.00 0.01 32 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.11 0.06 0.00 33 1 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 34 1 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 0.04 35 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.05 0.08 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.13 -0.18 37 1 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.06 0.03 0.01 38 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.00 -0.03 39 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 40 1 0.02 -0.07 -0.02 -0.00 0.00 0.00 0.02 -0.01 0.00 41 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.07 -0.01 42 1 0.50 0.61 0.57 0.00 0.00 0.00 -0.00 0.00 -0.01 43 1 0.00 0.00 -0.00 0.01 -0.04 -0.01 0.61 0.14 -0.30 44 1 0.05 0.07 0.06 0.00 0.00 0.00 -0.01 -0.01 -0.01 45 1 0.00 0.00 -0.00 -0.02 0.08 0.01 0.04 0.01 -0.09 46 1 0.00 -0.00 0.00 -0.12 0.59 0.06 0.06 -0.01 0.11 47 1 -0.00 0.00 0.00 -0.02 0.09 0.01 -0.20 -0.05 0.00 48 1 -0.00 -0.00 0.00 -0.15 0.73 0.08 -0.15 -0.06 0.15 64 65 66 A A A Frequencies -- 885.8469 919.4504 924.1505 Red. masses -- 1.3816 2.5771 4.9816 Frc consts -- 0.6388 1.2836 2.5067 IR Inten -- 6.3417 18.6164 3.4697 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.06 -0.01 -0.01 2 9 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.01 0.09 0.05 -0.14 0.02 0.01 -0.04 5 7 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.02 0.00 0.04 -0.12 0.00 -0.23 7 7 0.02 0.02 0.01 0.04 0.02 -0.06 0.01 0.01 -0.02 8 7 0.01 0.02 0.02 -0.02 0.00 0.01 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.00 -0.00 -0.00 -0.13 -0.04 -0.02 -0.02 -0.02 -0.00 11 6 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.01 -0.01 12 6 -0.00 -0.00 0.01 -0.11 -0.06 0.20 -0.04 -0.01 0.05 13 6 0.00 -0.00 -0.00 -0.04 0.01 -0.00 -0.01 0.01 0.00 14 6 -0.00 0.00 0.00 0.02 0.01 0.03 0.04 0.03 0.02 15 6 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.02 -0.01 -0.04 16 6 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 -0.01 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.02 0.00 -0.01 -0.16 -0.04 0.08 19 6 -0.00 -0.00 -0.00 0.04 0.01 -0.01 0.01 0.00 -0.00 20 6 0.00 -0.00 0.00 0.03 -0.01 0.03 0.01 -0.01 0.00 21 6 0.01 0.02 0.01 0.03 0.00 -0.04 0.01 -0.00 -0.01 22 6 0.00 0.00 -0.00 -0.05 -0.01 -0.04 0.32 0.04 0.26 23 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.02 0.03 25 6 -0.09 -0.11 -0.10 -0.01 0.00 0.02 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.04 0.00 0.07 27 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.00 -0.06 28 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.09 0.01 0.08 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.02 -0.13 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 -0.00 0.00 0.00 0.05 -0.09 -0.02 0.02 -0.12 -0.09 33 1 -0.00 0.00 -0.02 -0.07 0.02 -0.47 -0.03 0.02 -0.13 34 1 0.02 0.01 0.02 0.41 0.26 0.54 0.11 0.07 0.14 35 1 -0.00 0.00 0.00 -0.04 0.02 -0.01 -0.06 -0.10 -0.13 36 1 0.00 0.00 -0.00 -0.03 0.09 0.10 -0.07 0.13 0.24 37 1 0.00 0.00 -0.00 -0.04 -0.03 -0.04 -0.10 -0.02 0.04 38 1 -0.00 0.00 -0.01 0.11 0.06 -0.12 0.01 0.01 -0.02 39 1 -0.00 -0.00 -0.00 0.05 -0.03 0.06 0.01 -0.03 0.01 40 1 -0.00 0.00 -0.00 0.08 0.02 0.03 0.01 0.00 0.00 41 1 0.00 -0.00 -0.00 0.07 0.05 0.02 0.01 0.04 0.01 42 1 -0.06 -0.07 -0.07 0.09 -0.03 -0.03 0.02 -0.01 -0.00 43 1 0.00 0.00 -0.00 -0.10 -0.01 -0.01 0.61 0.12 0.04 44 1 0.51 0.61 0.57 -0.09 -0.02 0.01 -0.03 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.09 0.01 0.08 46 1 0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.07 47 1 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.15 0.04 0.01 48 1 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.10 0.03 -0.12 67 68 69 A A A Frequencies -- 957.1953 965.5616 965.9585 Red. masses -- 1.3730 1.3089 5.5530 Frc consts -- 0.7412 0.7190 3.0528 IR Inten -- 2.8901 0.0549 23.5716 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.03 5 7 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.08 -0.01 0.10 6 7 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 7 7 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.15 0.13 0.00 8 7 -0.03 0.02 0.01 -0.00 0.00 0.00 0.35 -0.19 -0.12 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 -0.04 0.06 0.00 -0.00 0.00 -0.00 0.02 -0.05 0.01 11 6 0.01 -0.00 0.02 -0.00 0.00 0.00 -0.01 -0.02 -0.02 12 6 0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.02 -0.03 0.04 13 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 14 6 0.01 -0.03 -0.01 0.00 -0.00 -0.00 0.00 0.04 0.02 15 6 0.01 -0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 16 6 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 17 6 0.03 -0.12 -0.03 -0.00 0.00 0.00 0.01 -0.05 -0.01 18 6 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 19 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 20 6 -0.01 0.07 0.04 0.00 -0.00 -0.00 -0.01 0.02 0.02 21 6 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.04 -0.12 0.17 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 25 6 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.04 0.21 -0.19 26 6 0.00 0.00 0.00 -0.02 0.11 0.01 -0.00 0.01 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 28 6 0.00 0.00 0.00 0.02 -0.12 -0.01 -0.00 -0.01 -0.00 29 6 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 30 6 -0.00 0.00 0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 32 1 0.02 0.01 0.03 -0.00 0.00 0.00 -0.00 -0.08 -0.06 33 1 0.02 -0.04 -0.02 0.00 -0.00 0.00 -0.03 0.02 -0.04 34 1 0.02 -0.05 -0.02 -0.00 -0.00 -0.00 0.10 -0.03 0.09 35 1 -0.02 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.03 -0.01 36 1 -0.01 0.03 0.00 0.00 0.00 -0.00 -0.01 0.00 0.06 37 1 -0.00 -0.06 -0.10 0.00 -0.00 -0.00 -0.02 0.05 0.11 38 1 0.03 -0.01 -0.11 0.00 0.00 -0.00 -0.09 -0.01 0.06 39 1 -0.22 0.78 0.14 0.00 -0.01 -0.00 -0.11 0.30 0.03 40 1 -0.02 0.08 -0.01 0.00 -0.00 0.00 -0.05 0.03 -0.03 41 1 0.13 -0.47 -0.10 -0.00 0.00 0.00 0.03 -0.16 -0.02 42 1 0.02 -0.00 -0.02 0.01 -0.00 -0.00 -0.42 0.16 0.17 43 1 -0.00 0.00 0.00 0.01 -0.03 -0.01 -0.00 -0.00 -0.00 44 1 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.29 0.33 -0.04 45 1 0.00 -0.00 0.00 0.13 -0.64 -0.07 0.01 -0.04 -0.01 46 1 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 47 1 0.01 0.00 0.00 -0.14 0.72 0.08 -0.02 0.04 0.00 48 1 0.00 0.00 -0.01 -0.01 0.04 0.00 -0.00 -0.00 0.01 70 71 72 A A A Frequencies -- 980.9629 984.3049 986.8951 Red. masses -- 2.6374 1.3092 2.5320 Frc consts -- 1.4953 0.7473 1.4530 IR Inten -- 30.5905 0.1753 47.7626 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 2 9 -0.02 0.01 -0.06 -0.00 0.00 -0.00 0.03 -0.01 0.07 3 9 -0.06 -0.01 -0.02 -0.00 -0.00 -0.00 0.07 0.01 0.03 4 8 -0.01 -0.02 0.03 -0.00 -0.00 0.00 -0.03 -0.03 0.03 5 7 -0.01 -0.05 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.02 6 7 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.02 7 7 -0.03 0.03 0.01 -0.00 0.00 0.00 0.01 0.02 -0.03 8 7 0.04 -0.01 -0.02 0.00 0.00 -0.00 0.01 -0.01 -0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.11 0.16 -0.02 -0.00 0.00 0.00 0.00 0.08 -0.01 11 6 0.05 0.07 0.07 0.00 0.00 0.00 0.03 0.08 0.04 12 6 0.05 -0.03 0.02 0.00 -0.00 -0.00 -0.03 -0.05 0.02 13 6 -0.06 -0.07 0.01 -0.00 -0.00 0.00 0.05 0.01 -0.04 14 6 0.01 -0.12 -0.06 -0.00 -0.00 -0.00 -0.02 -0.09 -0.05 15 6 0.04 -0.02 0.06 0.00 -0.00 0.00 0.03 -0.01 0.05 16 6 0.02 0.00 0.04 0.00 0.00 0.00 -0.03 0.00 -0.05 17 6 0.01 0.04 0.02 0.00 0.00 0.00 -0.02 0.03 -0.00 18 6 -0.04 -0.00 -0.00 0.00 -0.01 -0.00 -0.03 -0.00 -0.00 19 6 0.06 -0.00 0.10 0.00 -0.00 0.00 -0.05 0.03 -0.15 20 6 0.02 0.02 -0.10 0.00 0.00 -0.00 -0.00 -0.06 0.17 21 6 0.01 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 22 6 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 23 6 0.04 -0.00 0.03 0.00 -0.00 0.00 -0.05 -0.01 -0.04 24 6 -0.02 -0.01 0.01 -0.00 0.02 0.00 -0.02 -0.00 0.01 25 6 -0.02 0.04 -0.03 -0.00 0.00 -0.00 -0.01 0.01 -0.01 26 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.02 -0.12 -0.01 -0.00 -0.00 -0.00 28 6 0.02 0.00 0.01 0.00 -0.01 -0.00 0.02 0.00 0.01 29 6 0.00 0.00 -0.02 -0.02 0.10 0.01 0.00 0.00 -0.02 30 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 32 1 0.04 0.28 0.20 0.00 0.00 0.00 -0.01 0.34 0.17 33 1 0.07 -0.10 0.03 0.00 -0.00 -0.00 -0.02 -0.02 -0.19 34 1 0.03 -0.16 -0.04 0.00 -0.00 -0.00 0.16 -0.07 0.07 35 1 -0.04 0.15 0.05 0.00 0.00 0.00 0.01 0.12 0.08 36 1 0.03 0.06 -0.17 0.00 -0.00 -0.00 0.05 -0.03 -0.23 37 1 0.06 -0.21 -0.43 0.00 -0.00 -0.00 0.09 -0.11 -0.27 38 1 0.17 0.00 -0.23 0.00 0.00 -0.00 0.12 0.00 -0.07 39 1 0.28 -0.21 0.17 0.00 -0.00 0.00 -0.23 -0.23 -0.31 40 1 0.25 -0.04 0.26 0.00 -0.00 0.00 -0.27 0.02 -0.37 41 1 0.03 0.11 -0.09 0.00 0.00 -0.00 -0.04 0.05 0.21 42 1 -0.08 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 43 1 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 44 1 -0.04 0.05 -0.01 -0.00 0.00 -0.00 -0.06 0.02 0.01 45 1 0.01 0.01 0.01 0.00 -0.02 -0.00 0.01 0.00 0.00 46 1 0.00 -0.01 -0.01 -0.14 0.73 0.08 0.00 0.00 -0.01 47 1 0.03 0.00 0.00 0.00 -0.00 0.00 0.02 0.00 0.00 48 1 0.01 0.02 -0.02 0.12 -0.63 -0.07 0.01 0.00 -0.02 73 74 75 A A A Frequencies -- 1008.0434 1029.4524 1034.7165 Red. masses -- 2.6665 2.6937 3.1303 Frc consts -- 1.5964 1.6819 1.9746 IR Inten -- 50.5106 79.4662 3.9405 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 0.00 5 7 -0.00 0.04 0.04 0.03 -0.02 -0.02 -0.03 -0.00 0.02 6 7 -0.01 -0.00 -0.02 0.02 0.01 -0.10 -0.02 0.00 -0.05 7 7 0.06 0.02 -0.08 -0.08 -0.02 0.10 0.09 0.04 -0.13 8 7 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.02 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 10 6 0.17 -0.10 0.03 -0.04 0.04 0.14 0.00 0.07 0.03 11 6 0.02 0.10 0.00 -0.04 -0.01 0.13 -0.02 -0.03 0.03 12 6 -0.11 -0.06 -0.01 -0.02 -0.03 -0.04 0.01 -0.03 -0.01 13 6 0.06 0.06 0.04 0.01 -0.02 0.01 0.02 -0.01 -0.00 14 6 -0.09 -0.03 -0.06 -0.05 0.04 -0.13 0.02 0.01 -0.01 15 6 0.04 0.01 0.06 0.09 0.02 0.14 -0.01 0.00 0.01 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 6 0.00 -0.03 0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 18 6 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.00 0.00 19 6 -0.05 -0.04 0.10 0.00 0.00 -0.01 -0.01 -0.00 0.01 20 6 -0.03 0.03 -0.13 -0.01 -0.00 -0.00 -0.01 0.00 -0.02 21 6 -0.02 0.00 0.02 0.06 -0.00 -0.05 -0.07 0.01 0.06 22 6 -0.00 -0.00 0.01 -0.03 -0.01 0.03 -0.00 -0.00 0.03 23 6 0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.04 0.01 -0.02 25 6 0.02 -0.02 0.02 -0.02 0.03 -0.01 0.02 -0.03 0.01 26 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 -0.01 0.16 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.09 -0.00 -0.14 28 6 0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.11 -0.00 -0.16 29 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.05 -0.01 0.18 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.01 -0.01 31 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 32 1 -0.04 0.39 0.13 -0.00 -0.32 -0.03 -0.05 -0.12 -0.06 33 1 -0.13 0.11 -0.29 0.01 -0.12 -0.10 0.01 -0.03 -0.03 34 1 0.22 0.04 0.16 -0.01 0.01 -0.02 0.08 -0.19 -0.06 35 1 0.13 0.08 0.18 0.15 -0.37 -0.19 -0.01 -0.09 -0.10 36 1 0.11 -0.27 -0.41 0.05 -0.43 -0.18 -0.03 0.01 0.09 37 1 0.17 0.12 0.08 -0.01 0.20 0.43 -0.05 -0.01 0.04 38 1 -0.10 -0.02 0.16 0.01 0.03 -0.06 0.05 0.01 -0.07 39 1 0.01 0.18 0.09 0.01 -0.04 -0.03 0.01 -0.05 -0.01 40 1 -0.01 -0.02 0.16 0.00 -0.00 -0.01 -0.01 -0.01 0.01 41 1 -0.03 -0.02 -0.14 -0.06 -0.01 0.01 -0.01 0.01 -0.01 42 1 0.00 -0.01 0.02 0.09 -0.01 -0.05 -0.14 0.06 0.06 43 1 0.02 0.00 -0.01 -0.15 -0.05 0.12 -0.11 -0.04 0.13 44 1 -0.09 0.01 0.06 0.13 -0.02 -0.09 -0.16 0.03 0.10 45 1 0.01 -0.00 0.00 -0.02 -0.01 -0.00 0.33 0.05 0.19 46 1 0.01 -0.00 -0.01 0.01 0.00 -0.02 0.07 0.06 -0.38 47 1 0.02 0.00 0.01 -0.00 0.00 -0.01 0.04 0.05 -0.38 48 1 0.00 0.01 -0.02 0.00 0.00 0.01 0.32 0.04 0.22 76 77 78 A A A Frequencies -- 1037.3097 1066.5995 1068.8465 Red. masses -- 3.0873 2.7810 2.5168 Frc consts -- 1.9572 1.8640 1.6941 IR Inten -- 35.7456 49.0525 55.9157 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 2 9 -0.00 0.00 -0.00 0.01 -0.01 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 4 8 0.00 -0.02 0.01 -0.04 -0.03 0.03 0.00 0.01 -0.03 5 7 0.05 0.00 -0.03 0.01 -0.01 0.02 0.01 -0.01 0.01 6 7 -0.02 -0.01 0.02 -0.03 -0.00 -0.04 0.04 -0.01 0.17 7 7 -0.14 -0.06 0.20 -0.05 -0.01 0.06 -0.02 0.00 0.02 8 7 0.02 0.01 -0.03 0.00 0.01 -0.01 -0.00 0.00 -0.00 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.02 -0.11 -0.07 0.08 0.14 0.02 -0.00 0.11 0.13 11 6 0.04 0.07 -0.05 -0.04 -0.05 -0.00 0.04 -0.06 0.02 12 6 -0.04 0.05 0.03 -0.10 -0.05 -0.00 -0.04 -0.05 -0.04 13 6 -0.02 0.03 0.00 0.14 0.01 -0.00 0.07 -0.01 0.01 14 6 -0.02 -0.03 0.02 0.08 -0.01 0.03 -0.01 0.01 0.00 15 6 -0.01 -0.02 -0.01 -0.07 0.00 -0.06 -0.04 0.02 -0.14 16 6 0.00 -0.01 0.01 0.00 0.01 -0.06 0.00 0.01 -0.02 17 6 0.00 -0.02 0.00 -0.02 -0.00 0.03 -0.00 0.01 0.00 18 6 -0.02 -0.00 0.00 0.08 0.01 -0.00 -0.08 -0.02 0.03 19 6 0.01 0.00 -0.00 -0.10 -0.04 0.08 -0.04 -0.01 0.02 20 6 0.01 0.00 0.01 -0.02 0.02 -0.09 -0.02 0.00 -0.04 21 6 0.11 -0.01 -0.10 0.08 -0.01 -0.07 0.02 0.00 -0.02 22 6 0.01 -0.00 0.01 0.03 0.00 0.03 -0.02 0.00 -0.07 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.01 -0.00 0.00 0.07 0.02 -0.03 -0.09 -0.02 0.04 25 6 -0.04 0.05 -0.02 -0.03 0.03 -0.01 -0.01 0.01 -0.00 26 6 0.04 -0.00 0.11 -0.01 0.00 -0.04 0.01 -0.00 0.03 27 6 -0.06 -0.00 -0.09 0.02 0.00 0.03 -0.03 -0.00 -0.04 28 6 -0.05 -0.00 -0.09 -0.03 -0.01 -0.00 0.03 0.01 0.01 29 6 0.04 -0.00 0.09 -0.02 -0.01 0.03 0.03 0.01 -0.04 30 6 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.02 0.32 0.09 -0.19 -0.03 -0.12 0.27 -0.20 0.13 33 1 -0.04 0.07 -0.01 -0.11 0.08 -0.30 -0.02 -0.07 -0.16 34 1 -0.08 0.30 0.14 0.22 -0.11 0.07 0.09 -0.12 -0.04 35 1 -0.01 0.18 0.15 -0.12 -0.01 -0.13 0.05 -0.01 0.04 36 1 0.03 0.07 -0.11 -0.08 0.25 0.30 0.01 -0.05 -0.02 37 1 0.08 -0.05 -0.18 -0.12 -0.15 -0.17 0.02 0.05 0.09 38 1 -0.07 -0.02 0.12 0.10 -0.00 -0.14 0.08 0.02 -0.15 39 1 -0.02 0.08 0.03 -0.09 -0.07 -0.07 -0.03 -0.06 -0.06 40 1 0.01 0.01 0.00 -0.08 -0.05 0.11 -0.04 -0.02 0.02 41 1 0.03 -0.01 0.00 0.14 0.07 -0.13 -0.03 0.01 -0.04 42 1 0.24 -0.10 -0.10 0.18 -0.06 -0.06 0.04 -0.00 -0.02 43 1 0.06 0.02 -0.04 -0.26 -0.08 0.27 0.50 0.15 -0.51 44 1 0.25 -0.04 -0.16 0.07 -0.00 -0.06 0.03 -0.01 -0.03 45 1 0.25 0.04 0.13 -0.16 -0.03 -0.05 0.22 0.04 0.06 46 1 0.05 0.04 -0.26 -0.03 -0.02 0.12 0.01 0.01 -0.10 47 1 0.06 0.04 -0.24 -0.07 -0.02 0.05 0.06 0.01 -0.02 48 1 0.22 0.03 0.11 -0.11 -0.02 0.02 0.14 0.03 -0.03 79 80 81 A A A Frequencies -- 1110.6609 1125.7713 1130.6045 Red. masses -- 2.0083 1.7210 2.7798 Frc consts -- 1.4596 1.2851 2.0935 IR Inten -- 26.9249 21.9507 77.4395 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.01 -0.01 0.04 0.01 -0.01 0.03 0.01 -0.00 0.03 3 9 0.03 0.00 0.01 0.03 0.00 0.01 0.03 0.00 0.01 4 8 -0.01 -0.01 0.03 0.02 0.01 -0.02 0.04 0.03 -0.07 5 7 -0.01 -0.01 -0.00 0.00 0.00 -0.02 0.02 0.01 -0.05 6 7 0.08 0.02 -0.01 -0.07 -0.01 0.01 -0.03 -0.01 0.03 7 7 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 8 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.03 -0.02 -0.12 -0.07 0.01 0.05 -0.03 -0.12 0.13 11 6 -0.06 -0.02 0.02 0.11 -0.02 -0.06 -0.07 0.18 0.13 12 6 0.03 0.03 0.04 0.03 0.01 -0.01 0.03 -0.00 -0.04 13 6 0.02 0.02 -0.07 0.01 0.01 -0.03 0.02 0.02 0.01 14 6 0.01 0.02 -0.01 -0.07 0.01 0.03 0.11 -0.07 -0.09 15 6 0.07 0.00 0.08 -0.03 0.00 -0.03 -0.05 -0.03 -0.10 16 6 -0.00 0.02 -0.07 -0.01 0.01 -0.05 -0.02 0.01 -0.05 17 6 -0.06 -0.02 0.04 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 18 6 -0.03 -0.01 0.02 0.00 0.00 -0.03 0.02 0.01 0.01 19 6 -0.06 -0.03 0.06 -0.03 -0.01 0.02 -0.02 -0.01 0.00 20 6 0.05 0.01 -0.02 0.03 0.01 -0.01 -0.00 0.00 -0.02 21 6 -0.00 -0.00 0.00 -0.03 0.00 0.02 -0.06 0.01 0.04 22 6 -0.05 -0.01 -0.02 0.05 0.01 0.02 0.01 0.00 0.00 23 6 -0.03 -0.00 -0.02 -0.03 -0.00 -0.02 -0.04 -0.00 -0.02 24 6 -0.04 -0.01 0.04 0.01 0.01 -0.04 0.03 0.01 -0.01 25 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.02 -0.02 0.00 26 6 0.00 0.00 0.00 -0.01 -0.00 0.02 0.01 0.00 -0.01 27 6 -0.02 -0.00 -0.02 0.03 0.00 0.01 -0.00 -0.00 0.01 28 6 0.01 0.00 0.01 0.02 0.00 -0.00 -0.02 -0.00 -0.00 29 6 0.01 0.01 -0.03 -0.02 -0.01 0.04 0.00 -0.00 0.00 30 6 0.01 0.00 0.01 -0.01 0.00 -0.02 0.00 -0.00 0.01 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 32 1 -0.21 -0.05 -0.12 0.34 -0.05 0.11 0.03 0.21 0.23 33 1 0.03 0.04 0.07 0.07 -0.15 0.01 0.11 -0.28 0.01 34 1 -0.04 0.02 0.02 -0.09 0.07 -0.02 -0.17 0.24 0.02 35 1 -0.01 -0.10 -0.10 0.10 0.13 0.24 -0.13 -0.14 -0.33 36 1 -0.02 -0.03 0.06 0.06 -0.10 -0.21 -0.06 0.16 0.19 37 1 -0.06 0.01 0.06 0.14 0.11 0.07 -0.14 -0.22 -0.23 38 1 -0.01 -0.01 0.06 0.06 0.02 -0.07 -0.13 0.01 0.17 39 1 -0.23 -0.04 -0.12 -0.18 -0.04 -0.13 -0.07 0.02 -0.05 40 1 0.15 -0.03 0.25 0.16 -0.02 0.20 0.19 -0.01 0.20 41 1 0.66 0.19 -0.18 0.42 0.13 -0.12 0.15 0.05 -0.06 42 1 0.01 -0.00 0.00 -0.07 0.04 0.02 -0.18 0.10 0.05 43 1 0.21 0.07 -0.24 -0.22 -0.08 0.25 0.02 0.03 -0.01 44 1 -0.03 0.01 0.01 0.03 -0.01 -0.01 0.05 -0.03 -0.01 45 1 0.13 0.03 0.01 -0.19 -0.04 0.01 0.02 0.01 -0.01 46 1 -0.01 0.00 -0.04 0.10 0.03 -0.08 -0.06 -0.02 0.10 47 1 -0.01 -0.01 0.04 0.11 0.04 -0.13 -0.06 -0.02 0.05 48 1 0.10 0.02 -0.03 -0.20 -0.04 0.02 0.04 0.01 0.01 82 83 84 A A A Frequencies -- 1141.2238 1158.0256 1169.0910 Red. masses -- 1.3833 1.6750 2.0590 Frc consts -- 1.0615 1.3234 1.6581 IR Inten -- 11.5104 56.4089 19.7134 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.03 -0.01 0.06 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.06 0.01 0.02 0.01 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 5 7 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.03 -0.03 0.09 6 7 -0.04 -0.01 -0.02 0.02 0.00 -0.01 -0.05 -0.01 0.04 7 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.02 8 7 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.03 9 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 0.01 0.02 0.00 0.01 0.02 0.04 -0.01 -0.08 11 6 0.05 -0.01 -0.03 -0.00 -0.02 -0.04 0.04 0.01 0.12 12 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.01 13 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.10 -0.01 -0.02 14 6 -0.03 0.00 0.02 -0.01 -0.00 0.03 0.00 0.03 -0.08 15 6 -0.01 0.00 0.01 0.02 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 -0.00 0.00 -0.00 0.05 0.01 0.01 -0.01 -0.00 -0.01 18 6 0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 -0.02 20 6 0.00 0.00 0.00 -0.04 -0.01 -0.00 0.03 -0.00 0.04 21 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.08 0.00 -0.07 22 6 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.02 0.00 0.01 23 6 -0.01 -0.00 -0.00 -0.09 -0.01 -0.05 -0.02 -0.00 -0.01 24 6 0.05 0.01 0.03 -0.01 -0.00 0.01 0.02 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.04 0.01 0.02 26 6 0.04 0.01 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.06 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.07 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 29 6 0.04 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 0.02 -0.00 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.10 -0.01 0.01 -0.09 0.02 -0.09 0.25 -0.01 0.28 33 1 0.02 -0.04 -0.01 -0.02 0.05 -0.01 -0.15 0.43 0.12 34 1 -0.02 0.02 -0.00 0.02 -0.07 -0.03 0.16 -0.35 -0.11 35 1 0.04 0.07 0.11 -0.01 0.06 0.06 0.08 -0.20 -0.14 36 1 0.02 -0.03 -0.08 0.00 0.03 -0.00 0.00 -0.15 -0.01 37 1 0.06 0.04 0.02 0.01 -0.00 -0.02 -0.03 0.07 0.15 38 1 0.03 0.01 -0.04 -0.00 -0.00 -0.04 -0.11 -0.02 0.14 39 1 -0.03 -0.01 -0.03 0.35 0.03 0.31 -0.00 0.01 0.00 40 1 0.03 -0.00 0.03 0.56 0.00 0.47 0.22 0.01 0.15 41 1 0.06 0.02 -0.01 -0.36 -0.10 0.08 0.18 0.04 -0.00 42 1 -0.01 0.01 0.01 0.09 -0.07 0.01 0.16 -0.05 -0.08 43 1 -0.06 -0.02 0.07 0.01 0.00 -0.02 -0.05 -0.02 0.07 44 1 0.01 -0.01 -0.01 0.04 0.00 -0.03 -0.22 0.08 0.12 45 1 0.35 0.07 -0.04 0.01 0.00 0.00 -0.03 -0.01 -0.01 46 1 -0.36 -0.12 0.43 0.02 0.01 -0.03 -0.05 -0.02 0.09 47 1 -0.31 -0.09 0.31 0.01 0.00 -0.00 -0.01 -0.00 -0.01 48 1 0.48 0.09 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 85 86 87 A A A Frequencies -- 1173.2516 1198.7610 1201.9751 Red. masses -- 1.7119 1.2387 2.2175 Frc consts -- 1.3884 1.0488 1.8875 IR Inten -- 43.6327 25.4508 26.7280 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.03 3 9 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.04 5 7 -0.05 0.05 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.04 6 7 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.03 7 7 0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 8 7 -0.07 0.02 0.05 0.00 0.00 -0.00 0.00 0.00 -0.01 9 7 0.00 0.00 -0.00 -0.03 -0.01 0.01 0.01 0.00 -0.01 10 6 0.00 -0.00 0.00 0.01 -0.00 0.04 0.07 -0.00 0.18 11 6 -0.00 0.01 0.02 -0.01 0.01 -0.01 -0.05 0.02 -0.09 12 6 0.02 -0.04 0.02 -0.01 -0.00 -0.01 -0.03 -0.02 -0.06 13 6 -0.02 -0.00 -0.00 -0.02 -0.01 0.01 -0.11 -0.04 0.03 14 6 0.00 -0.00 -0.01 0.00 -0.01 0.01 0.01 -0.04 0.05 15 6 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.02 0.01 0.05 16 6 0.00 -0.00 0.02 -0.01 -0.00 0.02 -0.03 -0.02 0.08 17 6 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.02 0.02 -0.07 18 6 0.00 0.00 -0.00 0.03 0.01 -0.01 -0.00 -0.00 0.01 19 6 0.01 0.00 0.00 0.01 0.00 -0.00 0.06 0.02 -0.02 20 6 0.01 0.00 0.01 0.01 -0.00 0.01 0.03 -0.00 0.03 21 6 -0.03 -0.07 0.10 0.01 0.00 -0.01 0.03 0.01 -0.03 22 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.00 23 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 24 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.01 25 6 0.07 0.07 -0.14 -0.00 -0.00 0.00 -0.01 -0.00 0.01 26 6 0.00 0.00 -0.00 0.04 0.01 0.02 -0.02 -0.00 -0.01 27 6 0.00 -0.00 0.00 -0.01 0.00 -0.04 0.00 -0.00 0.01 28 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.04 0.01 0.00 -0.01 29 6 0.00 -0.00 0.00 -0.03 -0.00 -0.02 0.01 0.00 0.00 30 6 -0.00 -0.00 0.00 0.08 0.02 -0.03 -0.03 -0.01 0.01 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 32 1 0.03 0.00 0.04 -0.02 -0.00 -0.03 -0.20 -0.03 -0.25 33 1 0.01 0.01 0.03 -0.03 0.05 0.01 -0.12 0.21 0.04 34 1 0.08 -0.15 -0.02 0.02 -0.05 -0.02 0.09 -0.19 -0.10 35 1 0.00 -0.03 -0.03 -0.01 0.03 0.02 -0.09 0.19 0.10 36 1 -0.00 -0.01 0.00 -0.00 0.03 0.00 -0.01 0.17 0.01 37 1 -0.01 -0.00 0.01 0.00 -0.02 -0.03 0.03 -0.09 -0.15 38 1 -0.02 -0.00 0.02 -0.01 0.00 0.01 -0.01 0.01 0.04 39 1 -0.05 -0.00 -0.05 -0.06 -0.00 -0.07 -0.31 -0.01 -0.36 40 1 -0.02 0.00 -0.03 0.05 0.00 0.03 0.25 0.02 0.15 41 1 0.09 0.02 -0.01 0.07 0.02 -0.01 0.32 0.09 -0.05 42 1 0.54 -0.54 0.10 0.02 -0.01 -0.01 0.05 -0.01 -0.03 43 1 -0.00 -0.00 0.01 -0.08 -0.02 0.07 0.08 0.03 -0.09 44 1 0.42 -0.04 -0.34 -0.02 0.01 0.01 -0.07 0.02 0.04 45 1 -0.01 -0.00 -0.00 0.43 0.08 0.06 -0.15 -0.03 -0.02 46 1 -0.01 -0.00 0.01 0.18 0.07 -0.32 -0.03 -0.01 0.07 47 1 -0.00 0.00 -0.00 -0.33 -0.12 0.49 0.12 0.04 -0.18 48 1 0.00 0.00 0.00 -0.48 -0.09 -0.07 0.16 0.03 0.02 88 89 90 A A A Frequencies -- 1228.9435 1232.7878 1241.2736 Red. masses -- 1.7809 2.1087 2.2880 Frc consts -- 1.5847 1.8882 2.0770 IR Inten -- 53.2178 8.5914 6.7786 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 0.05 -0.02 -0.03 -0.03 0.04 -0.01 0.00 -0.10 0.10 6 7 -0.03 -0.00 -0.01 -0.05 -0.01 -0.04 -0.01 -0.00 -0.01 7 7 -0.03 0.05 -0.02 0.03 -0.05 0.03 -0.02 0.08 -0.07 8 7 -0.02 -0.04 0.06 0.02 0.03 -0.05 -0.04 -0.02 0.05 9 7 0.01 0.00 -0.01 0.03 0.01 -0.01 0.03 0.01 -0.01 10 6 0.08 0.04 -0.05 -0.04 -0.01 0.01 -0.09 -0.06 0.05 11 6 0.04 -0.05 0.03 0.03 0.02 -0.01 -0.01 0.07 -0.04 12 6 -0.04 -0.01 0.01 0.03 -0.01 0.00 -0.02 0.09 -0.02 13 6 -0.06 -0.01 0.00 0.02 0.01 -0.00 0.05 0.02 -0.03 14 6 -0.01 0.03 -0.02 -0.02 -0.01 0.01 -0.01 -0.03 0.03 15 6 -0.03 0.01 -0.02 -0.02 -0.01 0.02 0.01 -0.01 0.03 16 6 -0.03 -0.02 0.04 0.01 0.01 -0.02 0.05 0.03 -0.07 17 6 0.00 0.01 -0.02 -0.00 -0.00 0.01 -0.02 -0.01 0.02 18 6 0.01 -0.00 0.04 0.01 -0.01 0.07 -0.00 -0.00 0.01 19 6 0.02 0.01 -0.02 -0.01 -0.00 0.01 -0.02 -0.01 0.02 20 6 0.02 -0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 21 6 -0.01 -0.00 0.01 -0.02 0.00 0.01 0.08 -0.01 -0.05 22 6 -0.06 -0.02 0.04 -0.10 -0.03 0.08 -0.02 -0.01 0.02 23 6 -0.00 0.00 -0.02 0.00 -0.00 0.01 -0.00 -0.01 0.03 24 6 0.08 0.02 -0.03 0.15 0.04 -0.05 0.03 0.01 -0.01 25 6 0.03 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.00 -0.02 26 6 0.01 0.00 -0.02 0.03 0.01 -0.04 0.02 0.01 -0.03 27 6 0.03 0.01 -0.01 0.06 0.01 -0.02 0.03 0.01 -0.00 28 6 -0.03 -0.01 -0.00 -0.06 -0.01 -0.00 -0.02 -0.01 0.01 29 6 -0.02 -0.01 0.03 -0.05 -0.01 0.05 -0.02 -0.01 0.01 30 6 -0.03 -0.01 0.02 -0.07 -0.02 0.04 -0.07 -0.02 0.03 31 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 32 1 -0.08 0.13 0.04 0.04 -0.03 -0.03 0.13 -0.21 -0.08 33 1 -0.02 -0.02 -0.06 0.05 -0.07 -0.00 -0.09 0.25 0.13 34 1 0.02 0.19 0.13 -0.03 -0.03 -0.03 0.02 -0.32 -0.20 35 1 0.06 -0.08 -0.02 0.01 0.04 0.06 -0.05 0.11 0.07 36 1 -0.00 -0.08 0.01 0.01 0.00 -0.05 0.01 0.08 -0.06 37 1 0.00 0.06 0.10 0.04 0.01 -0.02 0.03 -0.05 -0.11 38 1 0.10 0.01 -0.12 -0.02 -0.00 0.02 -0.12 -0.01 0.15 39 1 -0.07 0.00 -0.09 0.03 -0.00 0.04 0.20 0.00 0.24 40 1 0.18 0.01 0.12 -0.07 -0.00 -0.05 -0.25 -0.01 -0.18 41 1 0.04 0.01 0.02 -0.01 -0.00 -0.01 0.04 0.01 -0.03 42 1 -0.39 0.30 0.02 0.29 -0.25 0.00 -0.17 0.20 -0.05 43 1 0.27 0.08 -0.23 0.48 0.14 -0.39 0.07 0.03 -0.06 44 1 0.48 -0.17 -0.25 -0.40 0.14 0.22 0.38 -0.11 -0.22 45 1 -0.05 -0.01 -0.03 -0.05 -0.00 -0.05 0.10 0.02 -0.02 46 1 0.04 0.01 -0.02 0.10 0.03 -0.06 0.09 0.03 -0.09 47 1 -0.07 -0.02 0.04 -0.12 -0.03 0.06 -0.03 -0.01 0.00 48 1 -0.14 -0.03 0.02 -0.23 -0.05 0.04 -0.01 -0.00 0.02 91 92 93 A A A Frequencies -- 1244.4000 1264.6286 1308.4503 Red. masses -- 2.5500 1.8413 4.9203 Frc consts -- 2.3266 1.7350 4.9632 IR Inten -- 15.2865 15.7758 96.3425 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.01 -0.00 -0.01 0.03 0.02 -0.02 0.09 3 9 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.15 -0.03 -0.03 4 8 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.01 5 7 -0.00 -0.02 0.02 0.01 0.04 -0.04 -0.01 0.01 -0.00 6 7 -0.01 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.01 -0.01 -0.00 -0.01 0.02 -0.02 0.02 -0.00 8 7 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.02 0.00 -0.02 9 7 -0.09 -0.02 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 -0.02 0.02 0.09 0.03 0.08 0.02 -0.01 0.07 11 6 0.00 0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.02 -0.02 12 6 -0.00 0.02 -0.00 -0.01 -0.05 -0.02 0.00 0.01 0.00 13 6 0.01 0.00 -0.01 -0.12 0.00 -0.12 -0.09 0.00 -0.09 14 6 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 15 6 0.00 -0.00 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.01 16 6 0.01 0.01 -0.02 0.04 0.03 -0.07 -0.09 0.04 -0.24 17 6 -0.00 -0.00 0.01 -0.06 -0.01 -0.01 -0.13 -0.06 0.13 18 6 -0.01 -0.01 0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 0.01 0.03 0.01 -0.00 0.02 0.00 0.01 20 6 -0.00 0.00 -0.00 0.00 -0.01 0.05 0.15 0.02 0.04 21 6 0.02 -0.00 -0.01 -0.02 0.01 0.01 -0.00 0.00 -0.01 22 6 -0.04 -0.01 0.04 0.01 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.00 -0.00 0.01 -0.02 -0.02 0.07 0.37 0.08 -0.00 24 6 0.06 0.02 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.03 26 6 -0.05 -0.02 0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 -0.08 -0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 0.03 0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 0.05 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 30 6 0.26 0.06 -0.12 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.04 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.02 -0.05 -0.05 -0.11 0.14 -0.00 -0.08 0.19 0.04 33 1 -0.02 0.05 0.03 -0.02 0.01 -0.03 0.01 -0.01 -0.05 34 1 0.00 -0.08 -0.05 0.04 0.07 0.05 -0.01 -0.12 -0.06 35 1 -0.01 0.04 0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.01 36 1 0.01 0.02 -0.03 -0.01 0.00 0.03 -0.00 -0.01 0.03 37 1 0.02 -0.01 -0.03 -0.01 0.01 0.02 -0.03 0.00 0.02 38 1 -0.03 -0.00 0.03 0.01 -0.00 -0.08 0.00 0.01 0.00 39 1 0.06 0.00 0.07 0.51 0.00 0.55 -0.40 -0.08 -0.10 40 1 -0.07 -0.00 -0.05 -0.23 0.01 -0.25 0.16 0.01 0.11 41 1 0.02 0.01 -0.01 0.42 0.10 -0.07 -0.53 -0.18 0.26 42 1 -0.01 0.02 -0.01 -0.01 0.00 0.01 0.03 -0.01 -0.00 43 1 0.25 0.07 -0.20 -0.02 -0.01 0.01 0.00 -0.00 0.00 44 1 0.05 -0.01 -0.03 -0.03 -0.00 0.02 0.05 -0.04 0.00 45 1 -0.57 -0.12 0.04 0.00 0.00 0.00 0.01 0.00 0.00 46 1 -0.36 -0.11 0.38 0.00 0.00 -0.01 -0.01 -0.00 0.01 47 1 -0.04 -0.02 0.08 0.01 0.00 -0.01 0.00 0.00 -0.01 48 1 -0.26 -0.05 -0.03 0.02 0.00 -0.00 -0.01 -0.00 -0.00 94 95 96 A A A Frequencies -- 1312.4972 1317.0639 1328.0030 Red. masses -- 3.3131 1.5688 1.6872 Frc consts -- 3.3627 1.6034 1.7532 IR Inten -- 42.9365 5.6507 17.8561 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 5 7 -0.07 0.16 -0.09 0.01 -0.00 0.00 -0.03 -0.04 0.07 6 7 0.00 -0.00 0.00 0.05 0.01 0.03 0.01 0.00 -0.00 7 7 -0.11 0.11 -0.02 0.01 -0.01 0.00 -0.03 0.06 -0.03 8 7 0.13 0.00 -0.12 -0.01 -0.00 0.01 0.02 0.03 -0.05 9 7 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.08 -0.04 0.05 11 6 -0.02 0.04 0.01 -0.02 -0.01 -0.00 0.03 -0.12 -0.04 12 6 0.04 -0.07 0.06 -0.00 -0.00 -0.01 0.01 0.03 -0.02 13 6 0.02 0.00 0.01 -0.00 -0.00 -0.00 0.02 -0.00 0.04 14 6 -0.00 -0.01 0.01 0.00 0.00 0.00 0.03 0.05 -0.03 15 6 0.01 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 0.01 16 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.00 17 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 18 6 -0.02 -0.00 -0.01 -0.09 -0.01 -0.08 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.02 21 6 -0.03 0.01 0.02 0.00 0.00 -0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.00 0.01 -0.01 -0.01 0.06 -0.00 -0.00 0.00 23 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.02 24 6 0.00 0.00 -0.02 -0.02 0.01 -0.13 -0.00 -0.00 -0.00 25 6 -0.01 -0.19 0.21 0.00 0.01 -0.02 0.01 -0.05 0.04 26 6 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 27 6 0.01 0.00 -0.00 0.04 0.01 -0.02 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.03 -0.01 0.02 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 0.02 0.00 0.02 0.00 0.00 -0.00 30 6 0.00 -0.00 0.01 0.01 -0.00 0.07 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 32 1 0.13 -0.23 -0.03 -0.03 0.00 -0.01 -0.29 0.78 0.25 33 1 -0.02 0.14 -0.02 -0.01 0.02 0.01 0.03 -0.07 0.07 34 1 0.18 -0.42 -0.07 -0.00 0.04 0.01 -0.06 0.01 -0.05 35 1 -0.02 0.01 0.00 -0.02 -0.00 -0.02 0.06 -0.05 -0.05 36 1 0.02 0.01 -0.05 0.00 0.00 0.00 -0.05 -0.05 0.19 37 1 0.01 -0.02 -0.05 -0.01 -0.01 -0.01 -0.09 0.05 0.17 38 1 -0.05 -0.01 0.08 0.00 0.00 -0.01 0.10 0.02 -0.12 39 1 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.02 0.00 -0.05 40 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.00 -0.05 41 1 0.00 0.00 -0.01 0.01 0.00 -0.00 0.03 0.02 -0.03 42 1 0.11 -0.10 0.01 -0.02 0.01 0.00 0.16 -0.12 -0.01 43 1 -0.00 0.00 0.01 -0.01 -0.01 0.07 0.01 -0.01 -0.00 44 1 0.54 -0.39 -0.05 -0.04 0.03 0.00 0.06 -0.07 0.02 45 1 0.06 0.01 0.01 0.52 0.10 0.06 0.01 0.00 0.00 46 1 -0.04 -0.01 0.06 -0.28 -0.10 0.45 -0.01 -0.00 0.01 47 1 0.02 0.01 -0.03 0.19 0.07 -0.29 0.01 0.00 -0.01 48 1 -0.06 -0.01 -0.00 -0.48 -0.09 -0.03 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1344.4034 1349.4609 1357.5659 Red. masses -- 1.7602 3.1046 1.6765 Frc consts -- 1.8744 3.3311 1.8205 IR Inten -- 11.6811 2.1923 16.6546 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.01 0.00 0.01 5 7 0.01 0.09 -0.05 0.00 0.05 -0.03 0.02 -0.08 0.08 6 7 0.03 0.00 0.01 -0.10 -0.01 -0.06 -0.00 -0.00 0.00 7 7 0.02 -0.05 0.03 0.01 -0.02 0.02 -0.02 0.06 -0.04 8 7 -0.00 -0.05 0.05 -0.00 -0.03 0.03 0.00 0.07 -0.08 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 10 6 -0.08 -0.01 0.01 -0.06 -0.01 0.00 0.02 0.02 -0.01 11 6 -0.02 -0.02 -0.02 0.03 0.00 0.00 -0.01 0.04 0.02 12 6 0.03 -0.12 -0.03 0.02 -0.06 -0.01 0.01 -0.07 -0.09 13 6 0.03 -0.01 0.02 0.02 -0.00 0.01 0.00 0.00 -0.02 14 6 0.02 0.02 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 15 6 0.02 -0.00 0.02 -0.02 -0.01 0.01 0.00 -0.00 -0.01 16 6 0.02 0.01 -0.02 0.01 0.01 -0.02 -0.00 0.00 -0.00 17 6 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 18 6 -0.06 -0.01 -0.04 0.19 0.02 0.15 0.00 0.00 0.00 19 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 20 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.04 0.05 22 6 -0.00 -0.00 0.03 -0.00 0.01 -0.09 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 -0.01 24 6 0.02 0.01 -0.03 -0.04 -0.02 0.13 -0.00 -0.00 -0.00 25 6 0.01 0.02 -0.03 0.00 0.01 -0.01 -0.00 -0.04 0.04 26 6 0.03 0.00 0.01 -0.10 -0.01 -0.06 0.00 0.00 0.00 27 6 0.00 -0.00 0.02 -0.02 0.00 -0.06 -0.00 -0.00 0.00 28 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.00 0.00 29 6 -0.01 -0.00 0.02 0.00 0.01 -0.08 0.00 0.00 0.00 30 6 -0.03 -0.00 -0.05 0.10 -0.00 0.19 -0.00 -0.00 -0.00 31 6 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.00 -0.00 0.00 32 1 0.07 0.17 0.18 0.03 0.08 0.05 0.08 -0.25 -0.09 33 1 -0.26 0.72 0.33 -0.14 0.39 0.17 -0.12 0.23 0.34 34 1 0.09 0.04 0.07 0.04 -0.00 0.03 -0.08 0.70 0.27 35 1 -0.02 -0.02 -0.05 0.03 0.00 0.02 -0.03 -0.00 0.00 36 1 0.00 -0.02 0.04 -0.01 -0.01 0.02 0.03 0.00 -0.07 37 1 -0.06 -0.01 0.02 0.00 0.01 0.02 0.03 -0.02 -0.07 38 1 0.08 0.02 -0.12 0.05 0.01 -0.07 0.12 0.02 -0.17 39 1 -0.04 -0.01 -0.04 -0.03 -0.00 -0.02 0.00 -0.01 0.02 40 1 -0.04 -0.00 -0.02 -0.02 -0.00 -0.01 0.01 -0.00 0.02 41 1 -0.06 -0.01 -0.00 -0.04 -0.01 -0.00 -0.03 -0.01 0.01 42 1 -0.15 0.13 -0.01 -0.07 0.07 -0.01 0.14 -0.16 0.05 43 1 0.01 0.00 0.02 -0.01 0.01 -0.09 -0.00 0.00 0.00 44 1 -0.03 0.03 -0.02 -0.01 0.01 -0.01 0.03 -0.04 0.03 45 1 -0.10 -0.02 0.00 0.22 0.05 -0.03 0.00 0.00 0.00 46 1 0.03 0.01 -0.02 -0.07 -0.01 -0.00 0.00 0.00 0.00 47 1 -0.11 -0.04 0.16 0.31 0.11 -0.49 0.00 0.00 -0.00 48 1 0.12 0.02 0.04 -0.37 -0.06 -0.13 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1385.5785 1388.5193 1394.2417 Red. masses -- 2.8498 1.3594 2.7170 Frc consts -- 3.2235 1.5442 3.1119 IR Inten -- 21.2838 3.8118 15.5529 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 2 9 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 3 9 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 5 7 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 6 7 0.05 0.01 0.02 -0.01 0.00 -0.01 -0.07 -0.01 -0.05 7 7 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 8 7 -0.00 0.02 -0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.01 9 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.05 0.04 0.00 0.00 -0.00 -0.01 0.03 0.04 0.02 11 6 -0.11 -0.02 -0.09 -0.01 0.02 0.01 -0.10 -0.04 -0.11 12 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 13 6 0.00 0.01 -0.07 0.01 0.01 -0.02 0.02 0.02 -0.10 14 6 0.05 -0.01 -0.02 0.01 -0.09 -0.11 0.04 0.05 0.05 15 6 0.03 -0.01 0.06 -0.00 -0.00 0.01 0.05 -0.01 0.08 16 6 -0.03 -0.01 0.04 -0.01 -0.00 0.01 -0.04 -0.02 0.05 17 6 0.01 -0.00 0.03 0.00 -0.00 0.01 0.03 -0.00 0.05 18 6 -0.12 -0.02 -0.08 0.03 0.00 0.02 0.12 0.02 0.08 19 6 0.01 -0.00 0.02 0.00 -0.00 0.01 0.03 -0.00 0.04 20 6 -0.02 -0.01 0.02 -0.01 -0.00 0.01 -0.05 -0.02 0.03 21 6 0.00 -0.02 0.02 0.00 -0.01 0.01 0.01 -0.01 0.01 22 6 0.02 0.00 0.02 -0.01 -0.00 -0.00 -0.04 -0.01 -0.01 23 6 0.01 0.01 -0.05 0.00 0.00 -0.02 0.01 0.02 -0.08 24 6 0.11 0.01 0.14 -0.03 -0.00 -0.04 -0.09 -0.01 -0.10 25 6 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 26 6 -0.05 -0.01 -0.03 0.01 0.00 0.01 0.04 0.01 0.02 27 6 0.03 0.02 -0.09 -0.01 -0.00 0.02 -0.03 -0.01 0.07 28 6 0.02 0.01 -0.11 -0.00 -0.00 0.03 -0.02 -0.01 0.09 29 6 -0.10 -0.02 -0.03 0.03 0.00 0.01 0.08 0.01 0.02 30 6 0.06 -0.00 0.15 -0.02 0.00 -0.04 -0.04 0.00 -0.11 31 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 32 1 0.57 0.01 0.52 0.06 -0.06 0.02 0.54 0.11 0.53 33 1 0.02 -0.09 -0.05 -0.01 0.03 0.01 0.01 -0.05 -0.03 34 1 -0.00 0.05 0.02 0.00 0.00 0.00 -0.01 0.03 0.00 35 1 -0.08 0.17 -0.02 0.11 0.48 0.31 -0.14 -0.13 -0.21 36 1 -0.06 0.11 0.16 -0.26 0.29 0.39 0.11 -0.09 -0.08 37 1 -0.14 -0.01 0.21 0.03 0.12 0.54 -0.17 -0.09 -0.13 38 1 -0.08 -0.02 0.12 0.04 0.01 -0.05 -0.12 -0.02 0.17 39 1 0.03 -0.01 0.04 0.01 -0.00 0.01 0.02 -0.01 0.03 40 1 0.02 -0.00 0.03 0.00 -0.00 0.01 0.01 -0.01 0.03 41 1 0.01 -0.00 0.02 -0.01 -0.00 0.01 0.01 -0.00 0.01 42 1 -0.01 -0.01 0.02 -0.02 0.00 0.01 -0.01 -0.00 0.01 43 1 -0.05 -0.02 0.08 0.02 0.01 -0.03 0.07 0.02 -0.11 44 1 0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.01 45 1 -0.19 -0.03 -0.05 0.06 0.01 0.01 0.14 0.02 0.03 46 1 0.02 0.01 -0.08 -0.01 -0.00 0.02 -0.01 -0.01 0.05 47 1 -0.08 -0.02 0.02 0.03 0.01 -0.01 0.09 0.02 -0.06 48 1 -0.06 -0.01 -0.03 0.01 0.00 0.01 0.01 0.00 0.01 103 104 105 A A A Frequencies -- 1395.6482 1403.9125 1434.8215 Red. masses -- 4.9363 4.0422 1.4222 Frc consts -- 5.6651 4.6940 1.7250 IR Inten -- 24.1933 29.6380 167.9609 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.02 0.01 0.01 -0.01 0.01 0.02 0.04 -0.05 -0.03 5 7 -0.10 0.00 0.08 -0.01 -0.02 0.02 -0.03 0.01 0.01 6 7 0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.01 0.00 -0.00 7 7 -0.15 0.11 0.02 -0.03 0.03 0.00 0.01 0.01 -0.01 8 7 0.04 -0.19 0.16 0.01 -0.03 0.02 0.00 -0.02 0.01 9 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.02 -0.02 -0.00 0.08 0.00 -0.07 -0.03 0.13 -0.01 11 6 -0.01 0.02 0.01 -0.11 0.01 -0.06 0.03 -0.03 -0.01 12 6 0.03 -0.02 -0.03 -0.01 0.01 0.01 0.01 -0.04 -0.03 13 6 0.01 0.03 -0.09 -0.07 -0.07 0.24 -0.00 -0.02 0.02 14 6 -0.00 -0.01 -0.01 0.03 0.00 0.00 -0.01 -0.01 -0.01 15 6 0.00 0.00 -0.00 0.04 -0.01 0.06 -0.01 -0.00 0.00 16 6 -0.04 -0.02 0.04 0.12 0.05 -0.11 0.03 0.01 0.00 17 6 0.03 -0.00 0.04 -0.10 0.01 -0.13 -0.03 -0.00 -0.01 18 6 -0.01 -0.00 -0.00 0.03 0.00 0.02 0.00 0.00 -0.00 19 6 0.02 -0.00 0.04 -0.10 0.01 -0.13 -0.03 -0.00 -0.02 20 6 -0.04 -0.02 0.03 0.15 0.05 -0.07 0.04 0.01 -0.00 21 6 -0.07 0.24 -0.20 -0.02 0.04 -0.03 0.01 0.01 -0.02 22 6 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.01 0.02 -0.07 -0.03 -0.06 0.21 -0.01 -0.01 0.01 24 6 0.01 0.00 0.01 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 25 6 0.25 -0.13 -0.09 0.05 -0.03 -0.02 0.00 -0.01 0.01 26 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -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 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.01 -0.01 0.00 -0.02 -0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.04 -0.09 -0.01 0.58 -0.21 0.39 -0.08 0.09 -0.03 33 1 0.08 -0.24 0.18 0.05 -0.14 -0.14 0.00 -0.07 0.13 34 1 0.09 0.20 0.11 -0.08 0.09 0.03 0.07 0.24 0.14 35 1 -0.00 0.03 0.02 -0.11 0.10 -0.06 0.10 -0.02 0.07 36 1 -0.01 0.03 0.00 0.01 0.03 0.03 -0.06 0.04 0.09 37 1 0.01 0.01 0.03 -0.14 -0.04 0.08 0.09 0.04 -0.00 38 1 0.11 0.02 -0.17 0.13 0.03 -0.19 -0.52 -0.11 0.72 39 1 0.02 -0.00 0.04 -0.01 0.01 -0.04 0.01 -0.01 0.02 40 1 0.01 -0.01 0.03 0.05 0.01 -0.01 0.02 -0.00 0.03 41 1 0.01 -0.00 0.02 -0.05 -0.00 -0.02 -0.06 -0.02 0.02 42 1 0.44 -0.14 -0.23 0.09 -0.04 -0.03 0.01 0.02 -0.02 43 1 -0.00 -0.00 0.01 0.02 0.01 -0.03 0.00 -0.00 -0.00 44 1 -0.34 0.06 0.25 -0.07 0.01 0.05 0.04 -0.02 -0.01 45 1 -0.01 -0.00 -0.00 0.02 0.00 0.00 0.01 0.00 0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 47 1 -0.01 -0.00 0.00 0.02 0.01 -0.02 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 1456.4100 1459.8174 1468.8901 Red. masses -- 1.3118 3.6665 3.0856 Frc consts -- 1.6394 4.6037 3.9226 IR Inten -- 17.9858 17.3217 16.5669 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.04 3 9 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.00 0.02 4 8 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 5 7 0.02 -0.00 -0.03 -0.00 0.00 0.00 -0.01 0.00 0.02 6 7 -0.00 -0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 7 7 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 8 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.03 0.01 0.00 0.01 -0.00 0.01 -0.02 0.05 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 12 6 -0.06 0.05 -0.04 0.01 -0.01 0.01 0.04 -0.02 0.03 13 6 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.03 -0.10 14 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.01 16 6 0.06 0.00 0.04 -0.02 -0.00 -0.01 0.19 0.00 0.16 17 6 -0.04 -0.01 -0.00 0.01 0.00 0.00 -0.14 -0.03 -0.01 18 6 -0.01 -0.00 0.00 -0.12 -0.02 0.01 -0.01 -0.00 -0.00 19 6 -0.05 -0.01 -0.01 0.01 0.00 0.00 -0.16 -0.03 0.00 20 6 0.05 0.01 0.01 -0.01 -0.00 -0.00 0.17 0.03 0.05 21 6 -0.01 0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.00 22 6 0.00 0.00 -0.00 0.04 0.01 -0.04 0.00 0.00 -0.00 23 6 -0.01 0.01 -0.03 0.00 -0.00 0.01 -0.05 0.02 -0.15 24 6 0.00 0.00 0.00 0.06 0.01 0.04 0.00 0.00 0.00 25 6 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 26 6 0.01 0.00 -0.00 0.24 0.06 -0.08 0.01 0.00 -0.00 27 6 -0.01 -0.00 0.01 -0.19 -0.05 0.08 -0.00 -0.00 0.00 28 6 -0.01 -0.00 0.00 -0.21 -0.05 0.07 -0.00 -0.00 0.00 29 6 0.01 0.00 -0.00 0.21 0.05 -0.07 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.01 -0.01 0.07 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 32 1 -0.01 0.01 0.00 -0.03 -0.01 -0.02 -0.07 0.06 -0.03 33 1 0.01 -0.33 0.55 -0.00 0.05 -0.09 -0.01 0.25 -0.41 34 1 0.69 -0.13 0.14 -0.11 0.02 -0.02 -0.49 -0.03 -0.16 35 1 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.02 -0.00 36 1 0.01 -0.03 -0.01 -0.00 0.01 -0.00 0.01 -0.03 0.00 37 1 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 38 1 0.07 0.01 -0.11 -0.01 -0.00 0.02 0.07 0.02 -0.10 39 1 0.01 -0.01 0.05 -0.00 0.00 -0.01 0.06 -0.03 0.20 40 1 0.03 -0.01 0.08 -0.01 0.00 -0.02 0.08 -0.05 0.26 41 1 -0.10 -0.04 0.06 0.03 0.01 -0.02 -0.34 -0.12 0.21 42 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 43 1 -0.01 -0.00 0.00 -0.10 -0.03 0.06 -0.00 -0.00 0.00 44 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.02 0.00 0.01 45 1 -0.03 -0.00 -0.01 -0.47 -0.08 -0.16 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.02 0.07 0.05 -0.32 0.00 0.00 -0.01 47 1 0.00 0.00 -0.02 0.04 0.04 -0.33 -0.00 0.00 -0.00 48 1 -0.03 -0.00 -0.01 -0.46 -0.07 -0.16 -0.01 -0.00 -0.00 109 110 111 A A A Frequencies -- 1473.3498 1482.3576 1491.5696 Red. masses -- 1.0400 1.1197 3.4859 Frc consts -- 1.3301 1.4497 4.5694 IR Inten -- 8.5360 3.5203 36.5634 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 5 7 -0.00 0.00 -0.00 0.04 -0.02 -0.02 0.26 -0.13 -0.11 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.12 0.08 0.04 8 7 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.05 -0.04 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.03 0.04 -0.01 11 6 -0.02 -0.02 0.00 -0.04 0.01 -0.02 0.03 -0.02 0.01 12 6 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.07 0.04 0.05 13 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.02 -0.03 0.02 -0.04 0.02 -0.02 0.01 -0.01 0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.02 0.00 0.02 -0.15 0.03 0.11 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.13 -0.07 -0.05 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.02 0.06 0.09 0.11 -0.03 0.08 -0.08 0.06 -0.03 33 1 0.00 -0.00 0.01 -0.02 0.05 -0.01 -0.17 0.41 -0.10 34 1 0.01 -0.01 -0.00 0.03 -0.07 -0.02 0.08 -0.29 -0.07 35 1 -0.14 -0.29 -0.25 0.53 -0.35 0.24 -0.21 0.14 -0.10 36 1 -0.01 0.62 -0.24 -0.21 -0.02 0.42 0.08 0.03 -0.17 37 1 0.54 0.26 0.16 0.32 0.05 -0.40 -0.11 -0.00 0.19 38 1 0.03 0.01 -0.04 0.03 0.01 -0.05 -0.19 -0.04 0.29 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 40 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 41 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 42 1 -0.00 0.00 -0.00 0.01 -0.03 0.02 0.07 -0.20 0.12 43 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.05 0.01 0.03 -0.32 0.08 0.20 45 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 112 113 114 A A A Frequencies -- 1510.5430 1536.5692 1553.4021 Red. masses -- 3.7423 3.6217 4.1992 Frc consts -- 5.0310 5.0381 5.9702 IR Inten -- 2.3877 160.2637 97.6628 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.00 -0.00 0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.11 -0.12 0.03 6 7 -0.03 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.11 -0.05 -0.04 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.14 -0.14 0.02 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.04 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.02 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 13 6 -0.00 -0.00 0.00 0.20 0.04 0.03 0.00 0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.09 0.02 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.11 -0.05 0.13 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.12 0.01 -0.17 -0.00 0.00 -0.00 18 6 -0.13 -0.06 0.27 -0.00 -0.00 0.01 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.10 0.02 -0.15 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.10 -0.05 0.10 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.23 0.24 -0.04 22 6 0.09 0.04 -0.22 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.23 0.03 0.06 0.00 0.00 -0.00 24 6 -0.03 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.24 0.12 0.09 26 6 0.06 0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.10 0.04 -0.15 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.05 0.02 -0.09 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.07 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.14 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 0.00 33 1 0.00 -0.00 -0.00 -0.02 0.05 0.02 -0.04 0.15 -0.07 34 1 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.13 0.07 -0.03 35 1 0.05 -0.04 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.03 0.04 0.05 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 1 0.06 0.02 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.01 38 1 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.02 39 1 -0.01 -0.00 -0.01 0.43 0.02 0.36 0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 0.38 0.02 0.27 0.00 -0.00 0.00 41 1 -0.00 -0.00 -0.00 0.46 0.11 -0.03 0.00 0.00 0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.47 -0.34 -0.07 43 1 -0.31 -0.07 0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 -0.01 0.00 0.01 0.47 -0.12 -0.30 45 1 -0.24 -0.05 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.29 -0.10 0.40 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.25 -0.09 0.34 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.36 -0.08 0.07 -0.01 -0.00 0.00 -0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 1563.8535 1570.3275 1613.5220 Red. masses -- 5.7514 5.2234 7.2680 Frc consts -- 8.2874 7.5890 11.1485 IR Inten -- 3.2255 55.9308 0.0204 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.23 -0.06 0.11 -0.20 -0.05 0.09 -0.07 -0.02 0.06 7 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.03 0.01 -0.01 -0.03 -0.01 0.01 -0.00 -0.00 -0.01 10 6 -0.01 0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 11 6 -0.06 -0.02 -0.01 -0.07 -0.02 -0.01 -0.02 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 14 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 0.32 0.07 -0.10 0.35 0.08 -0.09 0.10 0.03 -0.04 16 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.16 0.06 -0.22 -0.15 -0.04 0.13 -0.01 0.01 -0.13 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 22 6 -0.07 -0.03 0.17 0.03 0.02 -0.08 -0.00 -0.01 0.06 23 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.19 -0.04 0.05 0.17 0.05 -0.12 0.16 -0.01 0.37 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.14 0.02 0.06 -0.06 -0.01 -0.03 -0.17 -0.02 -0.18 27 6 0.01 0.01 -0.04 0.00 -0.01 0.11 0.00 0.03 -0.25 28 6 0.03 0.02 -0.15 -0.06 -0.02 0.09 -0.02 -0.03 0.26 29 6 0.06 0.01 -0.01 -0.17 -0.03 -0.05 0.17 0.02 0.15 30 6 -0.07 -0.03 0.13 0.15 0.03 -0.02 -0.13 0.01 -0.31 31 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.02 32 1 -0.20 0.01 -0.11 -0.19 0.00 -0.10 -0.08 -0.00 -0.05 33 1 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 35 1 0.04 -0.03 0.02 0.05 -0.03 0.02 0.01 -0.00 0.01 36 1 -0.04 0.07 0.07 -0.05 0.07 0.08 -0.01 0.01 0.02 37 1 0.06 0.02 -0.01 0.06 0.02 -0.01 0.01 0.00 -0.00 38 1 -0.02 -0.00 0.03 -0.02 -0.00 0.03 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 0.01 0.00 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 41 1 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 42 1 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.20 0.04 -0.01 -0.18 -0.05 0.08 0.02 -0.00 0.06 44 1 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 -0.47 -0.10 0.01 0.32 0.06 -0.01 0.28 0.07 -0.15 46 1 -0.14 -0.05 0.16 0.25 0.07 -0.23 -0.27 -0.07 0.11 47 1 -0.25 -0.07 0.23 0.20 0.07 -0.27 0.31 0.08 -0.19 48 1 -0.24 -0.04 -0.04 0.41 0.08 0.01 -0.27 -0.07 0.12 118 119 120 A A A Frequencies -- 1652.6970 1670.3653 1680.2830 Red. masses -- 8.7231 6.0892 7.8327 Frc consts -- 14.0380 10.0100 13.0294 IR Inten -- 77.8251 182.6019 156.8176 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 3 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.06 0.10 -0.36 0.00 0.00 -0.00 -0.23 -0.04 -0.04 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.01 0.00 -0.00 16 6 -0.14 -0.08 0.21 -0.00 -0.00 0.00 0.38 0.08 -0.00 17 6 0.09 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.02 0.16 18 6 0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 19 6 -0.06 0.06 -0.29 0.00 0.00 0.00 -0.31 -0.03 -0.16 20 6 0.14 0.09 -0.23 0.00 0.00 -0.00 -0.34 -0.08 0.02 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 -0.09 -0.13 0.46 -0.00 -0.00 0.00 0.22 0.04 0.02 24 6 0.00 0.00 -0.00 -0.19 -0.05 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.24 0.07 -0.19 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.23 -0.06 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.06 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.04 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.00 0.02 0.00 0.01 -0.02 0.02 -0.01 33 1 -0.00 0.04 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -0.00 0.00 -0.02 -0.01 -0.01 35 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 38 1 0.03 0.00 -0.02 0.00 0.00 -0.00 -0.01 0.00 0.01 39 1 -0.30 -0.05 -0.11 0.00 -0.00 0.00 -0.18 0.03 -0.30 40 1 0.31 0.06 0.00 -0.00 0.00 -0.00 0.18 -0.04 0.32 41 1 -0.25 -0.01 -0.16 -0.00 -0.00 0.00 0.29 0.10 -0.16 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.36 -0.06 -0.12 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.11 -0.06 0.34 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.00 0.11 0.06 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.33 0.05 0.12 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2313.0417 3066.7776 3088.9589 Red. masses -- 12.6681 1.0366 1.0836 Frc consts -- 39.9327 5.7442 6.0919 IR Inten -- 253.2684 40.5289 10.9469 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.51 -0.13 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 0.04 -0.06 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.04 -0.04 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.11 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.72 0.17 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.58 -0.43 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 -0.02 -0.01 34 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.02 -0.04 35 1 -0.00 0.00 -0.00 -0.29 -0.21 0.34 0.04 0.03 -0.04 36 1 -0.00 0.00 0.00 0.57 0.09 0.24 0.02 0.00 0.01 37 1 0.00 -0.00 -0.00 -0.23 0.53 -0.16 -0.01 0.03 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 40 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3090.5902 3161.2310 3176.3762 Red. masses -- 1.0630 1.1027 1.1034 Frc consts -- 5.9824 6.4924 6.5593 IR Inten -- 41.4108 37.0863 2.3548 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.06 -0.00 -0.04 0.00 0.00 0.00 0.06 0.04 -0.06 13 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 0.07 -0.04 0.04 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.05 -0.04 0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.82 0.25 0.08 -0.00 -0.00 -0.00 -0.46 -0.14 -0.05 34 1 -0.16 -0.21 0.42 0.00 -0.00 -0.00 -0.26 -0.37 0.74 35 1 0.00 0.00 -0.01 0.00 -0.02 0.02 0.03 0.02 -0.03 36 1 -0.00 -0.00 0.00 -0.63 -0.11 -0.27 0.02 0.00 0.01 37 1 -0.00 0.00 -0.00 -0.26 0.64 -0.18 -0.01 0.02 -0.00 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3182.1304 3197.0500 3205.6585 Red. masses -- 1.1024 1.0876 1.0893 Frc consts -- 6.5770 6.5494 6.5951 IR Inten -- 16.6167 12.3160 8.1540 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.06 0.06 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 0.01 -0.07 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 0.02 28 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.08 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.05 -0.03 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 -0.01 -0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.51 -0.35 0.60 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.30 -0.04 -0.14 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 0.14 -0.31 0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.06 -0.10 0.85 0.00 0.01 -0.05 46 1 0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.32 -0.04 -0.23 47 1 -0.00 -0.00 -0.00 -0.40 -0.05 -0.29 0.04 0.01 0.03 48 1 0.00 0.00 -0.00 -0.01 -0.01 0.07 -0.07 -0.11 0.90 130 131 132 A A A Frequencies -- 3215.1637 3217.1746 3224.9754 Red. masses -- 1.0959 1.0874 1.0944 Frc consts -- 6.6748 6.6314 6.7060 IR Inten -- 18.5142 0.2453 4.1998 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 0.05 0.02 -0.05 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.01 -0.01 0.04 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.01 0.01 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.07 -0.01 -0.05 28 6 -0.06 -0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.04 30 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 -0.55 -0.25 0.57 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.17 0.09 -0.52 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.04 -0.06 0.49 0.00 0.00 -0.00 0.00 0.01 -0.05 46 1 0.07 0.01 0.05 -0.00 -0.00 -0.00 0.74 0.09 0.53 47 1 0.69 0.08 0.50 -0.00 -0.00 -0.00 -0.06 -0.01 -0.04 48 1 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.03 -0.05 0.39 133 134 135 A A A Frequencies -- 3230.5061 3242.6688 3252.9620 Red. masses -- 1.0956 1.0939 1.0965 Frc consts -- 6.7363 6.7768 6.8359 IR Inten -- 10.8734 0.2993 4.4721 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 0.03 0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 0.00 -0.00 0.06 0.03 -0.06 -0.00 -0.00 0.00 20 6 -0.02 0.01 -0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.04 -0.07 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.02 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 -0.36 -0.17 0.38 0.02 0.01 -0.02 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.01 -0.65 -0.30 0.69 0.00 0.00 -0.00 41 1 0.26 -0.13 0.78 0.00 -0.00 0.01 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.33 -0.42 0.75 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 -0.28 0.26 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 -- 3258.3185 3272.4849 3657.0807 Red. masses -- 1.0988 1.0947 1.0668 Frc consts -- 6.8728 6.9071 8.4065 IR Inten -- 7.7580 2.1337 325.2624 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 0.01 5 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.01 0.02 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.05 -0.00 -0.07 -0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.01 -0.06 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.24 0.96 -0.10 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.14 -0.18 0.32 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 -0.00 0.62 0.03 0.78 -0.00 -0.00 -0.00 44 1 -0.11 0.67 -0.62 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6147.08112******************** X 0.99912 0.04130 0.00686 Y -0.04052 0.91304 0.40586 Z 0.01050 -0.40578 0.91391 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01409 0.00291 0.00285 Rotational constants (GHZ): 0.29359 0.06062 0.05945 Zero-point vibrational energy 939256.0 (Joules/Mol) 224.48757 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.32 30.22 32.86 45.70 53.93 (Kelvin) 73.83 80.18 100.28 104.00 129.68 169.06 197.33 206.20 225.16 269.33 289.38 304.44 320.42 343.33 345.23 401.08 410.24 416.00 435.02 454.84 485.83 526.64 564.09 580.15 584.09 611.62 643.42 669.77 688.27 744.07 760.44 777.85 795.74 817.83 826.35 832.36 877.14 878.57 901.44 917.50 952.10 961.77 988.07 995.94 1022.75 1032.40 1042.39 1082.28 1095.41 1107.15 1110.17 1127.08 1184.41 1198.86 1209.63 1214.75 1238.44 1263.18 1274.54 1322.88 1329.65 1377.19 1389.23 1389.80 1411.39 1416.20 1419.92 1450.35 1481.15 1488.73 1492.46 1534.60 1537.83 1597.99 1619.73 1626.69 1641.97 1666.14 1682.06 1688.05 1724.75 1729.37 1768.18 1773.71 1785.92 1790.41 1819.52 1882.57 1888.39 1894.96 1910.70 1934.30 1941.57 1953.23 1993.54 1997.77 2006.00 2008.03 2019.92 2064.39 2095.45 2100.35 2113.41 2119.82 2132.78 2146.04 2173.33 2210.78 2235.00 2250.04 2259.35 2321.50 2377.86 2403.28 2417.55 3327.95 4412.41 4444.32 4446.67 4548.31 4570.10 4578.38 4599.84 4612.23 4625.90 4628.80 4640.02 4647.98 4665.48 4680.29 4687.99 4708.38 5261.72 Zero-point correction= 0.357744 (Hartree/Particle) Thermal correction to Energy= 0.384290 Thermal correction to Enthalpy= 0.385234 Thermal correction to Gibbs Free Energy= 0.297118 Sum of electronic and zero-point Energies= -1794.929851 Sum of electronic and thermal Energies= -1794.903304 Sum of electronic and thermal Enthalpies= -1794.902360 Sum of electronic and thermal Free Energies= -1794.990477 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.146 101.926 185.457 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.961 Vibrational 239.368 95.965 104.381 Vibration 1 0.593 1.987 7.760 Vibration 2 0.593 1.986 6.537 Vibration 3 0.593 1.985 6.371 Vibration 4 0.594 1.983 5.716 Vibration 5 0.594 1.982 5.388 Vibration 6 0.596 1.977 4.766 Vibration 7 0.596 1.975 4.603 Vibration 8 0.598 1.969 4.162 Vibration 9 0.598 1.967 4.090 Vibration 10 0.602 1.956 3.657 Vibration 11 0.608 1.935 3.141 Vibration 12 0.614 1.916 2.843 Vibration 13 0.616 1.910 2.759 Vibration 14 0.620 1.895 2.592 Vibration 15 0.632 1.857 2.255 Vibration 16 0.638 1.838 2.123 Vibration 17 0.643 1.823 2.030 Vibration 18 0.648 1.806 1.937 Vibration 19 0.657 1.781 1.813 Vibration 20 0.657 1.779 1.803 Vibration 21 0.679 1.713 1.541 Vibration 22 0.683 1.701 1.503 Vibration 23 0.686 1.694 1.479 Vibration 24 0.694 1.669 1.404 Vibration 25 0.703 1.643 1.330 Vibration 26 0.718 1.600 1.223 Vibration 27 0.739 1.542 1.096 Vibration 28 0.760 1.487 0.992 Vibration 29 0.769 1.463 0.951 Vibration 30 0.771 1.457 0.941 Vibration 31 0.787 1.416 0.875 Vibration 32 0.806 1.367 0.804 Vibration 33 0.823 1.327 0.750 Vibration 34 0.835 1.298 0.714 Vibration 35 0.872 1.212 0.617 Vibration 36 0.883 1.187 0.590 Vibration 37 0.896 1.160 0.564 Vibration 38 0.908 1.133 0.538 Vibration 39 0.924 1.100 0.507 Vibration 40 0.931 1.087 0.496 Vibration 41 0.935 1.078 0.488 Vibration 42 0.969 1.011 0.433 Vibration 43 0.970 1.009 0.432 Q Log10(Q) Ln(Q) Total Bot 0.216444-136 -136.664654 -314.681996 Total V=0 0.768933D+28 27.885889 64.209631 Vib (Bot) 0.225836-152 -152.646206 -351.480879 Vib (Bot) 1 0.182643D+02 1.261604 2.904950 Vib (Bot) 2 0.986252D+01 0.993988 2.288742 Vib (Bot) 3 0.906823D+01 0.957523 2.204778 Vib (Bot) 4 0.651811D+01 0.814122 1.874585 Vib (Bot) 5 0.552086D+01 0.742006 1.708533 Vib (Bot) 6 0.402819D+01 0.605109 1.393316 Vib (Bot) 7 0.370754D+01 0.569086 1.310369 Vib (Bot) 8 0.295925D+01 0.471181 1.084935 Vib (Bot) 9 0.285247D+01 0.455221 1.048184 Vib (Bot) 10 0.228109D+01 0.358142 0.824652 Vib (Bot) 11 0.174018D+01 0.240595 0.553991 Vib (Bot) 12 0.148371D+01 0.171348 0.394544 Vib (Bot) 13 0.141751D+01 0.151526 0.348901 Vib (Bot) 14 0.129322D+01 0.111672 0.257134 Vib (Bot) 15 0.107024D+01 0.029482 0.067886 Vib (Bot) 16 0.990936D+00 -0.003955 -0.009106 Vib (Bot) 17 0.938052D+00 -0.027773 -0.063950 Vib (Bot) 18 0.887181D+00 -0.051988 -0.119706 Vib (Bot) 19 0.822231D+00 -0.085006 -0.195734 Vib (Bot) 20 0.817209D+00 -0.087667 -0.201860 Vib (Bot) 21 0.690137D+00 -0.161064 -0.370865 Vib (Bot) 22 0.672454D+00 -0.172338 -0.396822 Vib (Bot) 23 0.661710D+00 -0.179332 -0.412928 Vib (Bot) 24 0.628142D+00 -0.201942 -0.464988 Vib (Bot) 25 0.596013D+00 -0.224744 -0.517492 Vib (Bot) 26 0.550710D+00 -0.259077 -0.596546 Vib (Bot) 27 0.498727D+00 -0.302137 -0.695696 Vib (Bot) 28 0.457234D+00 -0.339861 -0.782559 Vib (Bot) 29 0.440982D+00 -0.355579 -0.818751 Vib (Bot) 30 0.437120D+00 -0.359399 -0.827548 Vib (Bot) 31 0.411446D+00 -0.385687 -0.888077 Vib (Bot) 32 0.384343D+00 -0.415282 -0.956221 Vib (Bot) 33 0.363708D+00 -0.439247 -1.011404 Vib (Bot) 34 0.350102D+00 -0.455806 -1.049531 Vib (Bot) 35 0.312930D+00 -0.504553 -1.161777 Vib (Bot) 36 0.303001D+00 -0.518555 -1.194018 Vib (Bot) 37 0.292876D+00 -0.533316 -1.228006 Vib (Bot) 38 0.282911D+00 -0.548350 -1.262623 Vib (Bot) 39 0.271184D+00 -0.566736 -1.304958 Vib (Bot) 40 0.266818D+00 -0.573784 -1.321187 Vib (Bot) 41 0.263789D+00 -0.578744 -1.332607 Vib (Bot) 42 0.242496D+00 -0.615296 -1.416771 Vib (Bot) 43 0.241853D+00 -0.616449 -1.419427 Vib (V=0) 0.802300D+12 11.904337 27.410749 Vib (V=0) 1 0.187712D+02 1.273491 2.932322 Vib (V=0) 2 0.103752D+02 1.015996 2.339417 Vib (V=0) 3 0.958201D+01 0.981457 2.259887 Vib (V=0) 4 0.703726D+01 0.847404 1.951219 Vib (V=0) 5 0.604345D+01 0.781285 1.798975 Vib (V=0) 6 0.455910D+01 0.658879 1.517125 Vib (V=0) 7 0.424110D+01 0.627479 1.444824 Vib (V=0) 8 0.350119D+01 0.544216 1.253103 Vib (V=0) 9 0.339596D+01 0.530962 1.222586 Vib (V=0) 10 0.283524D+01 0.452590 1.042127 Vib (V=0) 11 0.231059D+01 0.363723 0.837503 Vib (V=0) 12 0.206569D+01 0.315065 0.725465 Vib (V=0) 13 0.200311D+01 0.301704 0.694700 Vib (V=0) 14 0.188651D+01 0.275659 0.634729 Vib (V=0) 15 0.168128D+01 0.225640 0.519555 Vib (V=0) 16 0.160993D+01 0.206808 0.476193 Vib (V=0) 17 0.156299D+01 0.193955 0.446599 Vib (V=0) 18 0.151838D+01 0.181379 0.417642 Vib (V=0) 19 0.146232D+01 0.165043 0.380026 Vib (V=0) 20 0.145803D+01 0.163768 0.377090 Vib (V=0) 21 0.135223D+01 0.131049 0.301752 Vib (V=0) 22 0.133797D+01 0.126446 0.291154 Vib (V=0) 23 0.132937D+01 0.123647 0.284708 Vib (V=0) 24 0.130285D+01 0.114893 0.264552 Vib (V=0) 25 0.127797D+01 0.106520 0.245270 Vib (V=0) 26 0.124383D+01 0.094761 0.218195 Vib (V=0) 27 0.120621D+01 0.081422 0.187481 Vib (V=0) 28 0.117754D+01 0.070976 0.163429 Vib (V=0) 29 0.116668D+01 0.066953 0.154164 Vib (V=0) 30 0.116413D+01 0.066003 0.151977 Vib (V=0) 31 0.114752D+01 0.059762 0.137607 Vib (V=0) 32 0.113065D+01 0.053328 0.122793 Vib (V=0) 33 0.111829D+01 0.048555 0.111802 Vib (V=0) 34 0.111039D+01 0.045474 0.104708 Vib (V=0) 35 0.108985D+01 0.037367 0.086042 Vib (V=0) 36 0.108465D+01 0.035288 0.081253 Vib (V=0) 37 0.107946D+01 0.033207 0.076463 Vib (V=0) 38 0.107449D+01 0.031202 0.071846 Vib (V=0) 39 0.106881D+01 0.028899 0.066543 Vib (V=0) 40 0.106674D+01 0.028058 0.064605 Vib (V=0) 41 0.106532D+01 0.027479 0.063273 Vib (V=0) 42 0.105570D+01 0.023541 0.054206 Vib (V=0) 43 0.105542D+01 0.023426 0.053940 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.266814D+08 7.426208 17.099477 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000538 -0.000004415 -0.000002115 2 9 -0.000000356 -0.000003152 -0.000002392 3 9 0.000000384 0.000002197 -0.000003096 4 8 0.000000263 0.000001968 0.000000659 5 7 -0.000000390 -0.000001635 0.000003190 6 7 0.000000027 -0.000000269 -0.000001234 7 7 -0.000000012 0.000000271 0.000004373 8 7 -0.000000319 -0.000001732 0.000005131 9 7 0.000000333 0.000003350 0.000003246 10 6 0.000000000 0.000000081 -0.000000400 11 6 0.000000032 -0.000000488 -0.000002556 12 6 -0.000000268 -0.000001984 0.000001269 13 6 0.000000125 0.000000644 -0.000001145 14 6 0.000000329 0.000001586 -0.000004090 15 6 -0.000000119 -0.000001476 -0.000001848 16 6 -0.000000066 -0.000000985 -0.000002086 17 6 0.000000413 0.000002842 -0.000000887 18 6 -0.000000165 -0.000001670 -0.000000703 19 6 -0.000000004 -0.000000514 -0.000002787 20 6 0.000000497 0.000003392 -0.000001531 21 6 -0.000000501 -0.000002640 0.000003421 22 6 -0.000000553 -0.000003947 -0.000001137 23 6 0.000000318 0.000001691 -0.000002445 24 6 -0.000000098 -0.000000617 0.000000117 25 6 -0.000000217 0.000000112 0.000005704 26 6 -0.000000285 -0.000001934 0.000000624 27 6 0.000000225 0.000001756 0.000000472 28 6 -0.000000175 -0.000000923 0.000001393 29 6 0.000000364 0.000002786 0.000001281 30 6 0.000000083 0.000001433 0.000001780 31 6 0.000000293 0.000002501 0.000002565 32 1 -0.000000152 -0.000001826 -0.000003505 33 1 -0.000000348 -0.000002075 0.000002067 34 1 -0.000000497 -0.000003562 0.000000438 35 1 0.000000485 0.000002912 -0.000003180 36 1 0.000000443 0.000002272 -0.000004588 37 1 0.000000321 0.000001133 -0.000005653 38 1 0.000000211 0.000002090 0.000002212 39 1 0.000000559 0.000004135 -0.000000157 40 1 -0.000000146 -0.000001839 -0.000003492 41 1 0.000000732 0.000005106 -0.000001311 42 1 -0.000000643 -0.000004236 0.000002531 43 1 -0.000000697 -0.000005352 -0.000000901 44 1 -0.000000005 0.000001355 0.000006957 45 1 -0.000000525 -0.000003769 0.000000407 46 1 0.000000377 0.000002772 0.000000081 47 1 -0.000000316 -0.000001958 0.000001820 48 1 0.000000579 0.000004613 0.000001500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006957 RMS 0.000002180 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000084 RMS 0.000000013 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 --- 0.00137 0.00186 0.00271 0.00289 0.00504 Eigenvalues --- 0.00566 0.00856 0.01039 0.01355 0.01372 Eigenvalues --- 0.01429 0.01552 0.01615 0.01703 0.01719 Eigenvalues --- 0.01827 0.01834 0.02173 0.02207 0.02274 Eigenvalues --- 0.02303 0.02311 0.02351 0.02419 0.02482 Eigenvalues --- 0.02614 0.02642 0.02744 0.02816 0.03387 Eigenvalues --- 0.03647 0.03703 0.03797 0.04114 0.04228 Eigenvalues --- 0.04380 0.04445 0.04674 0.04796 0.05179 Eigenvalues --- 0.05367 0.05644 0.06104 0.06705 0.07108 Eigenvalues --- 0.07717 0.07881 0.07914 0.08182 0.09235 Eigenvalues --- 0.09791 0.10475 0.10825 0.11166 0.11450 Eigenvalues --- 0.11592 0.11710 0.11733 0.11895 0.12226 Eigenvalues --- 0.12599 0.13221 0.13942 0.14541 0.15269 Eigenvalues --- 0.16024 0.17287 0.17349 0.17665 0.17955 Eigenvalues --- 0.18304 0.18583 0.18987 0.19151 0.19378 Eigenvalues --- 0.19597 0.19860 0.20838 0.21309 0.21458 Eigenvalues --- 0.22563 0.23153 0.23259 0.23481 0.24296 Eigenvalues --- 0.26573 0.27112 0.27545 0.28612 0.29567 Eigenvalues --- 0.30131 0.30258 0.30487 0.32587 0.33017 Eigenvalues --- 0.33938 0.34484 0.34744 0.34795 0.34904 Eigenvalues --- 0.34971 0.35388 0.35634 0.36218 0.36261 Eigenvalues --- 0.36463 0.36528 0.36839 0.36994 0.37058 Eigenvalues --- 0.37086 0.37300 0.37544 0.37575 0.38457 Eigenvalues --- 0.39355 0.39674 0.41061 0.41318 0.42629 Eigenvalues --- 0.42952 0.43947 0.44647 0.45449 0.46876 Eigenvalues --- 0.47266 0.47305 0.47756 0.48487 0.49253 Eigenvalues --- 0.49489 0.50889 0.52469 0.52637 0.53462 Eigenvalues --- 0.57210 0.60534 1.20122 Angle between quadratic step and forces= 79.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31893 -0.00000 0.00000 -0.00000 -0.00000 3.31893 R2 3.23295 -0.00000 0.00000 -0.00000 -0.00000 3.23295 R3 2.56534 -0.00000 0.00000 -0.00000 -0.00000 2.56534 R4 2.53921 0.00000 0.00000 0.00000 0.00000 2.53921 R5 2.66762 0.00000 0.00000 0.00000 0.00000 2.66762 R6 1.84053 0.00000 0.00000 0.00000 0.00000 1.84053 R7 2.57190 0.00000 0.00000 0.00000 0.00000 2.57190 R8 2.73746 0.00000 0.00000 0.00000 0.00000 2.73746 R9 2.54352 -0.00000 0.00000 -0.00000 -0.00000 2.54352 R10 2.45839 0.00000 0.00000 0.00000 0.00000 2.45839 R11 2.60363 -0.00000 0.00000 0.00000 0.00000 2.60363 R12 2.50957 0.00000 0.00000 0.00000 0.00000 2.50957 R13 2.50371 -0.00000 0.00000 -0.00000 -0.00000 2.50371 R14 2.56150 -0.00000 0.00000 -0.00000 -0.00000 2.56149 R15 2.20974 -0.00000 0.00000 -0.00000 -0.00000 2.20974 R16 2.94492 0.00000 0.00000 0.00000 0.00000 2.94492 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R19 2.88153 0.00000 0.00000 0.00000 0.00000 2.88153 R20 2.83703 -0.00000 0.00000 -0.00000 -0.00000 2.83703 R21 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 R22 2.06700 -0.00000 0.00000 -0.00000 -0.00000 2.06700 R23 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R24 2.63619 0.00000 0.00000 0.00000 0.00000 2.63619 R25 2.63919 0.00000 0.00000 0.00000 0.00000 2.63919 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 R29 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R30 2.62872 -0.00000 0.00000 -0.00000 -0.00000 2.62872 R31 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R32 2.60154 -0.00000 0.00000 -0.00000 -0.00000 2.60154 R33 2.76649 -0.00000 0.00000 -0.00000 -0.00000 2.76649 R34 2.62186 -0.00000 0.00000 -0.00000 -0.00000 2.62186 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R39 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R40 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R41 2.65299 -0.00000 0.00000 -0.00000 -0.00000 2.65299 R42 2.04276 0.00000 0.00000 0.00000 0.00000 2.04276 R43 2.61432 -0.00000 0.00000 -0.00000 -0.00000 2.61432 R44 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 R45 2.61660 -0.00000 0.00000 -0.00000 -0.00000 2.61660 R46 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R47 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R48 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R49 2.65228 -0.00000 0.00000 -0.00000 -0.00000 2.65228 R50 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R51 2.69029 0.00000 0.00000 0.00000 0.00000 2.69029 A1 1.55751 -0.00000 0.00000 -0.00000 -0.00000 1.55751 A2 1.86488 0.00000 0.00000 -0.00000 -0.00000 1.86488 A3 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A4 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95131 -0.00000 0.00000 -0.00000 -0.00000 1.95131 A7 1.77993 -0.00000 0.00000 -0.00000 -0.00000 1.77993 A8 1.78517 0.00000 0.00000 0.00000 0.00000 1.78517 A9 1.86447 0.00000 0.00000 0.00000 0.00000 1.86447 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93328 -0.00000 0.00000 0.00000 0.00000 1.93328 A12 1.92267 -0.00000 0.00000 -0.00000 -0.00000 1.92267 A13 1.91470 0.00000 0.00000 -0.00000 -0.00000 1.91470 A14 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A15 1.93779 0.00000 0.00000 -0.00000 -0.00000 1.93779 A16 1.95755 -0.00000 0.00000 0.00000 0.00000 1.95755 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92954 0.00000 0.00000 0.00000 0.00000 1.92954 A19 1.90738 -0.00000 0.00000 -0.00000 -0.00000 1.90738 A20 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A21 1.93277 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2.07745 A40 2.04515 0.00000 0.00000 0.00000 0.00000 2.04515 A41 2.16052 -0.00000 0.00000 -0.00000 -0.00000 2.16052 A42 2.13351 -0.00000 0.00000 -0.00000 -0.00000 2.13351 A43 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 A44 2.09321 -0.00000 0.00000 -0.00000 -0.00000 2.09321 A45 2.00101 0.00000 0.00000 -0.00000 -0.00000 2.00101 A46 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A47 2.20068 0.00000 0.00000 0.00000 0.00000 2.20068 A48 2.04556 -0.00000 0.00000 -0.00000 -0.00000 2.04556 A49 2.11303 -0.00000 0.00000 -0.00000 -0.00000 2.11303 A50 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A51 2.06657 0.00000 0.00000 -0.00000 -0.00000 2.06657 A52 2.12233 -0.00000 0.00000 -0.00000 -0.00000 2.12233 A53 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A54 1.93161 -0.00000 0.00000 0.00000 0.00000 1.93161 A55 2.13622 -0.00000 0.00000 -0.00000 -0.00000 2.13622 A56 2.21531 0.00000 0.00000 0.00000 0.00000 2.21531 A57 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A58 2.10441 -0.00000 0.00000 -0.00000 -0.00000 2.10441 A59 2.25061 -0.00000 0.00000 -0.00000 -0.00000 2.25061 A60 2.06826 0.00000 0.00000 0.00000 0.00000 2.06826 A61 2.08431 -0.00000 0.00000 -0.00000 -0.00000 2.08431 A62 2.13062 0.00000 0.00000 0.00000 0.00000 2.13062 A63 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A64 2.09163 0.00000 0.00000 0.00000 0.00000 2.09163 A65 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 A66 2.01591 0.00000 0.00000 0.00000 0.00000 2.01591 A67 2.11535 -0.00000 0.00000 -0.00000 -0.00000 2.11535 A68 2.15189 0.00000 0.00000 0.00000 0.00000 2.15189 A69 2.11163 -0.00000 0.00000 -0.00000 -0.00000 2.11163 A70 2.09734 0.00000 0.00000 -0.00000 -0.00000 2.09734 A71 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A72 2.11093 -0.00000 0.00000 -0.00000 -0.00000 2.11093 A73 2.07290 0.00000 0.00000 0.00000 0.00000 2.07290 A74 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A75 2.09280 -0.00000 0.00000 -0.00000 -0.00000 2.09280 A76 2.10039 0.00000 0.00000 0.00000 0.00000 2.10039 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09322 -0.00000 0.00000 -0.00000 -0.00000 2.09322 A79 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A80 2.08920 0.00000 0.00000 0.00000 0.00000 2.08920 A81 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A82 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A83 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A84 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 A85 3.14213 0.00000 0.00000 0.00000 0.00000 3.14213 D1 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D2 -3.12858 0.00000 0.00000 0.00000 0.00000 -3.12858 D3 -0.00653 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D4 -3.13680 -0.00000 0.00000 0.00000 0.00000 -3.13680 D5 -2.87603 0.00000 0.00000 -0.00000 -0.00000 -2.87603 D6 -0.80096 -0.00000 0.00000 -0.00000 -0.00000 -0.80096 D7 1.32263 -0.00000 0.00000 -0.00000 -0.00000 1.32263 D8 3.00390 0.00000 0.00000 -0.00000 -0.00000 3.00390 D9 0.01626 -0.00000 0.00000 0.00000 0.00000 0.01626 D10 -1.03712 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.25196 D48 -3.05296 -0.00000 0.00000 -0.00000 -0.00000 -3.05296 D49 0.07848 -0.00000 0.00000 -0.00000 -0.00000 0.07848 D50 1.17617 -0.00000 0.00000 -0.00000 -0.00000 1.17617 D51 -1.97557 -0.00000 0.00000 -0.00000 -0.00000 -1.97558 D52 -0.94734 0.00000 0.00000 0.00000 0.00000 -0.94734 D53 2.18411 0.00000 0.00000 -0.00000 -0.00000 2.18411 D54 1.11785 0.00000 0.00000 -0.00000 -0.00000 1.11785 D55 -0.98053 0.00000 0.00000 -0.00000 -0.00000 -0.98053 D56 -3.07412 0.00000 0.00000 -0.00000 -0.00000 -3.07412 D57 -1.06642 -0.00000 0.00000 -0.00000 -0.00000 -1.06642 D58 3.11839 -0.00000 0.00000 -0.00000 -0.00000 3.11839 D59 1.02480 -0.00000 0.00000 -0.00000 -0.00000 1.02480 D60 -3.13121 -0.00000 0.00000 -0.00000 -0.00000 -3.13121 D61 1.05359 -0.00000 0.00000 -0.00000 -0.00000 1.05359 D62 -1.04000 -0.00000 0.00000 -0.00000 -0.00000 -1.04000 D63 1.78150 -0.00000 0.00000 -0.00000 -0.00000 1.78150 D64 -1.35437 -0.00000 0.00000 -0.00000 -0.00000 -1.35437 D65 -2.32866 -0.00000 0.00000 -0.00000 -0.00000 -2.32866 D66 0.81866 0.00000 0.00000 -0.00000 -0.00000 0.81866 D67 -0.24647 -0.00000 0.00000 -0.00000 -0.00000 -0.24647 D68 2.90086 -0.00000 0.00000 -0.00000 -0.00000 2.90085 D69 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D70 3.12866 -0.00000 0.00000 -0.00000 -0.00000 3.12866 D71 -3.13153 -0.00000 0.00000 0.00000 0.00000 -3.13153 D72 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D73 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D74 0.01637 0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D76 -3.13475 -0.00000 0.00000 -0.00000 -0.00000 -3.13475 D77 3.13229 0.00000 0.00000 -0.00000 -0.00000 3.13229 D78 -0.00702 0.00000 0.00000 -0.00000 -0.00000 -0.00702 D79 0.00377 0.00000 0.00000 0.00000 0.00000 0.00377 D80 -3.13555 0.00000 0.00000 0.00000 0.00000 -3.13555 D81 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D82 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D83 3.13645 0.00000 0.00000 0.00000 0.00000 3.13645 D84 -0.00518 -0.00000 0.00000 -0.00000 -0.00000 -0.00518 D85 0.00431 0.00000 0.00000 0.00000 0.00000 0.00431 D86 3.13337 0.00000 0.00000 -0.00000 -0.00000 3.13337 D87 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D88 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D89 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D90 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D91 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00297 D92 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D93 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D94 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D95 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D96 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D97 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D98 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D99 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D100 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D101 3.13996 -0.00000 0.00000 -0.00000 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0.00000 -3.14101 D120 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D121 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D122 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D123 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D124 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.180363D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7563 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7108 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3575 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3437 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4116 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.361 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4486 -DE/DX = 0.0 ! ! R9 R(5,21) 1.346 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3009 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3778 -DE/DX = 0.0 ! ! R12 R(7,25) 1.328 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3249 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3555 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1693 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5584 -DE/DX = 0.0 ! ! R17 R(10,12) 1.546 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5295 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5248 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5013 -DE/DX = 0.0 ! ! R21 R(11,32) 1.096 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0938 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0907 -DE/DX = 0.0 ! ! R24 R(13,16) 1.395 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3966 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0909 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.385 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3911 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0848 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3767 -DE/DX = 0.0 ! ! R33 R(18,24) 1.464 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3874 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3866 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0814 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4044 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4039 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3834 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0856 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3846 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0845 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4047 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4035 -DE/DX = 0.0 ! ! R50 R(29,48) 1.085 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4236 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2386 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8497 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.7996 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5436 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9302 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8017 -DE/DX = 0.0 ! ! A7 A(5,7,25) 101.9826 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2826 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8263 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.783 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7691 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1608 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.7044 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5256 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0274 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1594 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9769 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5543 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.285 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.644 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7394 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8717 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4822 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6965 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1353 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8502 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6631 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0478 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2867 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3223 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7268 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4299 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.5808 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.4049 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3052 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8359 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9795 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1839 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0292 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1782 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7885 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.241 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8261 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.932 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6494 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2605 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.0897 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.202 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0674 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7305 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4059 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6003 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9938 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6731 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.3965 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9278 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4722 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5737 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9504 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5024 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4219 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0756 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5636 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8414 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.595 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.5031 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.2008 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.2941 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9874 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1685 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8442 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9473 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7686 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2841 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9087 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3437 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7476 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9327 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3648 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7026 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6288 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1515 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2197 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0134 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0309 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4524 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.2543 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3742 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.7255 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.7847 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -45.8915 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.7813 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1106 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9318 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.4225 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.028 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7799 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7145 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.835 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0831 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.3229 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2289 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3293 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.2225 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.392 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.3004 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0948 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.8939 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2774 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2242 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0608 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.522 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4768 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9668 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -54.1608 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.0818 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.7227 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.1547 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.912 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.2835 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 65.9592 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.7981 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.6027 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.4995 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.0563 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.4469 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.7198 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.7245 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.6661 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.3216 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.8774 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.732 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.9219 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.4967 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.3894 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.1921 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.2784 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.1401 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0482 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1803 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1342 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.1011 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.6705 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.7165 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.4054 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3662 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.5878 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 102.0723 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.5995 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4224 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.9058 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.1215 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.2067 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0209 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.2591 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4235 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1853 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.4162 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9379 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0378 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.6081 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.4671 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.4024 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2159 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6536 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0667 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9354 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.7054 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.2967 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2472 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.5291 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5359 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.254 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -179.9441 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 0.0366 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -0.17 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 179.8106 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9722 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0991 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1592 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7695 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8927 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0353 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1052 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9668 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.9065 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.0888 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.0744 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.9303 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.8892 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1309 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0921 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8878 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0035 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9785 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.9988 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0168 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0386 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.9606 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.941 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0598 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0514 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9419 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9665 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.0402 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.034 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9593 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9668 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0399 -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 0.308764D+01 0.784799D+01 0.261781D+02 x -0.210109D+01 -0.534044D+01 -0.178138D+02 y -0.111494D+01 -0.283389D+01 -0.945282D+01 z 0.196871D+01 0.500396D+01 0.166914D+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 0.370337D+03 0.548782D+02 0.610602D+02 aniso 0.297092D+03 0.440245D+02 0.489839D+02 xx 0.522768D+03 0.774663D+02 0.861929D+02 yx 0.407529D+02 0.603895D+01 0.671924D+01 yy 0.216060D+03 0.320168D+02 0.356235D+02 zx -0.459290D+02 -0.680598D+01 -0.757267D+01 zy -0.461615D+02 -0.684043D+01 -0.761100D+01 zz 0.372181D+03 0.551516D+02 0.613644D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.77275407 -0.98942437 3.14331488 9 -2.31429645 0.38395472 7.36180598 9 -11.08407736 -0.78688990 7.79259014 8 -2.75162304 0.09189652 -0.67487547 7 -2.50807229 4.69994578 2.56966558 7 2.71215767 -2.10222378 -1.11921601 7 -3.82456650 5.27309532 0.43588155 7 -5.21013259 7.62462333 3.74423963 7 9.51792494 -2.63465801 -13.79776138 6 -2.16326361 0.09981727 1.92703843 6 -0.39777537 -2.20744894 2.40883764 6 -0.76912810 2.58576548 2.56865775 6 -4.56072216 -0.15801274 3.52076306 6 -1.59712655 -4.64532003 1.44885405 6 2.17321621 -1.84473253 1.26550929 6 -4.54263164 -0.00760071 6.15259488 6 -6.91375367 -0.53929117 2.38799318 6 5.22474816 -1.61833233 -1.60046920 6 -6.68922048 -0.20677920 7.63667056 6 -9.12640774 -0.75760432 3.79036754 6 -3.38355286 6.09278827 4.50951746 6 6.62711582 -0.97793851 0.49507268 6 -8.97009689 -0.58552370 6.40041640 6 6.16883880 -1.82302012 -4.19281323 6 -5.40733312 7.03831607 1.25855812 6 8.71245605 -1.35245971 -4.78614088 6 4.51345683 -2.50490514 -6.15064899 6 9.58129417 -1.55607327 -7.24344003 6 5.36094238 -2.71547528 -8.61722989 6 7.90788839 -2.24256526 -9.18643348 6 8.79200544 -2.45725864 -11.71821705 1 -0.16048004 -2.32456233 4.46303673 1 0.68590891 2.91756421 1.13852740 1 0.12459082 2.51822262 4.42480857 1 -1.83000704 -4.57095876 -0.59815045 1 -3.45078295 -4.93729050 2.31195698 1 -0.40463628 -6.26536039 1.91061276 1 -3.45118852 1.74811570 -1.06869838 1 -6.98075369 -0.67580365 0.34369498 1 -6.58028812 -0.06707869 9.67509854 1 -10.94192838 -1.05521805 2.89093467 1 -2.62781895 5.93230981 6.40145785 1 8.61546142 -0.52913292 0.62116136 1 -6.73923551 7.93657670 -0.00319985 1 10.03391040 -0.81980898 -3.31009940 1 2.54732179 -2.86610354 -5.69899456 1 11.55039374 -1.18871907 -7.67945119 1 4.06630082 -3.24484503 -10.11630882 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.308764D+01 0.784799D+01 0.261781D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.308764D+01 0.784799D+01 0.261781D+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 0.370337D+03 0.548782D+02 0.610602D+02 aniso 0.297092D+03 0.440245D+02 0.489839D+02 xx 0.401954D+03 0.595635D+02 0.662733D+02 yx -0.441645D+00 -0.654451D-01 -0.728175D-01 yy 0.206360D+03 0.305794D+02 0.340242D+02 zx -0.723262D+02 -0.107176D+02 -0.119250D+02 zy 0.385559D+02 0.571340D+01 0.635701D+01 zz 0.502695D+03 0.744918D+02 0.828833D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\13-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7581319771,-1.46149814 59,2.5901772479\F,-3.5598323196,-1.0359630791,1.7239369105\F,-6.950505 1224,-0.9921891485,-1.5124194201\O,-0.8086373552,0.3922010462,-1.20100 20339\N,-2.2504405123,1.9971980396,0.8619644361\N,1.5993312322,-1.0253 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